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 1q0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKQY NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGQS NVLEHHGKEN TLLKEWSKKY NVKHLXXXXX XXXXXXXXXX DATA SEQUENCE XXXEVYIFN 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 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 L N 1.941 123.053 121.223 -0.184 0.000 2.410 2 L HA 0.525 4.865 4.340 0.000 0.000 0.273 2 L C 0.395 177.249 176.870 -0.028 0.000 1.144 2 L CA -0.117 54.608 54.840 -0.191 0.000 0.863 2 L CB 0.399 42.214 42.059 -0.407 0.000 1.140 2 L HN 0.740 nan 8.230 nan 0.000 0.463 3 G N 2.100 110.922 108.800 0.037 0.000 2.563 3 G HA2 0.399 4.359 3.960 0.000 0.000 0.283 3 G HA3 0.399 4.359 3.960 0.000 0.000 0.283 3 G C 0.669 175.656 174.900 0.145 0.000 1.309 3 G CA 0.226 45.380 45.100 0.089 0.000 1.022 3 G HN 0.810 nan 8.290 nan 0.000 0.501 4 A N -0.904 121.998 122.820 0.137 0.000 1.943 4 A HA 0.442 4.762 4.320 0.000 0.000 0.213 4 A C 1.053 178.778 177.584 0.235 0.000 1.181 4 A CA 1.300 53.442 52.037 0.175 0.000 0.653 4 A CB -0.460 18.570 19.000 0.051 0.000 0.833 4 A HN 1.039 nan 8.150 nan 0.000 0.451 5 I N -5.448 115.261 120.570 0.231 0.000 2.913 5 I HA 0.715 4.885 4.170 0.000 0.000 0.302 5 I C -0.201 176.092 176.117 0.294 0.000 1.246 5 I CA -1.344 60.131 61.300 0.292 0.000 1.010 5 I CB 1.852 39.972 38.000 0.201 0.000 1.259 5 I HN 0.022 nan 8.210 nan 0.000 0.434 6 A N 3.654 126.653 122.820 0.299 0.000 2.545 6 A HA 0.312 4.632 4.320 0.000 0.000 0.253 6 A C -1.292 176.459 177.584 0.278 0.000 1.074 6 A CA 0.793 52.969 52.037 0.232 0.000 0.760 6 A CB -0.515 18.589 19.000 0.174 0.000 1.005 6 A HN 0.639 nan 8.150 nan 0.000 0.506 7 Y N 1.545 121.898 120.300 0.088 0.000 2.354 7 Y HA 0.288 4.838 4.550 0.000 0.000 0.330 7 Y C 0.566 176.514 175.900 0.080 0.000 1.011 7 Y CA -0.234 57.918 58.100 0.086 0.000 1.099 7 Y CB 1.755 40.261 38.460 0.076 0.000 1.179 7 Y HN 0.685 nan 8.280 nan 0.000 0.442 8 T N 4.552 119.056 114.554 -0.082 0.000 2.750 8 T HA 0.285 4.635 4.350 0.000 0.000 0.277 8 T C 0.882 175.641 174.700 0.098 0.000 0.996 8 T CA 1.974 64.063 62.100 -0.017 0.000 1.195 8 T CB -0.442 68.371 68.868 -0.092 0.000 0.963 8 T HN 1.145 nan 8.240 nan 0.000 0.516 9 G N 3.592 112.425 108.800 0.055 0.000 2.149 9 G HA2 -0.267 3.694 3.960 0.000 0.000 0.235 9 G HA3 -0.267 3.694 3.960 0.000 0.000 0.235 9 G C 0.142 175.093 174.900 0.085 0.000 1.018 9 G CA -0.069 45.049 45.100 0.030 0.000 0.728 9 G HN 1.027 nan 8.290 nan 0.000 0.508 10 N N -0.728 118.045 118.700 0.121 0.000 2.235 10 N HA 0.423 5.163 4.740 0.000 0.000 0.231 10 N C 0.677 176.229 175.510 0.069 0.000 1.330 10 N CA 0.117 53.238 53.050 0.118 0.000 0.898 10 N CB 0.467 39.026 38.487 0.120 0.000 1.151 10 N HN 0.014 nan 8.380 nan 0.000 0.472 11 K N -0.459 119.967 120.400 0.043 0.000 2.792 11 K HA 0.121 4.441 4.320 0.000 0.000 0.207 11 K C 0.342 176.954 176.600 0.020 0.000 1.103 11 K CA -0.037 56.272 56.287 0.036 0.000 1.048 11 K CB 0.312 32.816 32.500 0.006 0.000 0.777 11 K HN 0.611 nan 8.250 nan 0.000 0.468 12 Q N 0.003 119.818 119.800 0.024 0.000 2.291 12 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 12 Q C 1.501 177.505 176.000 0.006 0.000 0.976 12 Q CA 1.743 57.552 55.803 0.011 0.000 0.875 12 Q CB 0.158 28.905 28.738 0.015 0.000 0.927 12 Q HN 0.289 nan 8.270 nan 0.000 0.450 13 S N -0.373 115.337 115.700 0.018 0.000 2.510 13 S HA 0.019 4.489 4.470 0.000 0.000 0.230 13 S C 1.787 176.397 174.600 0.015 0.000 1.066 13 S CA -0.019 58.190 58.200 0.015 0.000 0.941 13 S CB -0.207 63.007 63.200 0.024 0.000 0.829 13 S HN 0.089 nan 8.310 nan 0.000 0.530 14 L N 1.807 123.050 121.223 0.033 0.000 2.109 14 L HA 0.160 4.500 4.340 0.000 0.000 0.207 14 L C 2.284 179.153 176.870 -0.003 0.000 1.086 14 L CA 0.722 55.583 54.840 0.034 0.000 0.760 14 L CB -1.319 40.790 42.059 0.084 0.000 0.910 14 L HN 0.232 nan 8.230 nan 0.000 0.437 15 L N 0.488 121.715 121.223 0.005 0.000 2.064 15 L HA -0.266 4.074 4.340 0.000 0.000 0.234 15 L C -0.352 176.476 176.870 -0.070 0.000 1.103 15 L CA 2.621 57.457 54.840 -0.006 0.000 0.824 15 L CB -1.934 40.127 42.059 0.003 0.000 0.919 15 L HN 0.176 nan 8.230 nan 0.000 0.447 16 P HA -0.216 nan 4.420 nan 0.000 0.214 16 P C 1.580 178.769 177.300 -0.184 0.000 1.172 16 P CA 2.035 65.074 63.100 -0.101 0.000 0.925 16 P CB -0.130 31.529 31.700 -0.068 0.000 0.793 17 E N -0.575 119.532 120.200 -0.154 0.000 2.035 17 E HA -0.214 4.136 4.350 0.000 0.000 0.204 17 E C 2.065 178.448 176.600 -0.363 0.000 1.025 17 E CA 1.468 57.752 56.400 -0.194 0.000 0.835 17 E CB -0.892 28.766 29.700 -0.070 0.000 0.764 17 E HN 0.205 nan 8.360 nan 0.000 0.457 18 L N 0.560 121.558 121.223 -0.375 0.000 2.051 18 L HA -0.254 4.086 4.340 0.000 0.000 0.214 18 L C 2.466 178.412 176.870 -1.541 0.000 1.076 18 L CA 1.580 55.949 54.840 -0.784 0.000 0.758 18 L CB -0.625 41.193 42.059 -0.402 0.000 0.890 18 L HN 0.071 nan 8.230 nan 0.000 0.433 19 K N 0.190 119.988 120.400 -1.003 0.000 2.280 19 K HA -0.125 4.195 4.320 0.000 0.000 0.202 19 K C 2.230 178.455 176.600 -0.624 0.000 1.047 19 K CA 1.473 57.279 56.287 -0.801 0.000 0.942 19 K CB -0.189 32.196 32.500 -0.191 0.000 0.739 19 K HN 0.413 nan 8.250 nan 0.000 0.457 20 S N 0.071 115.398 115.700 -0.620 0.000 2.522 20 S HA -0.080 4.390 4.470 0.000 0.000 0.227 20 S C 1.047 175.243 174.600 -0.673 0.000 0.986 20 S CA 0.497 58.364 58.200 -0.556 0.000 0.929 20 S CB -0.076 62.780 63.200 -0.573 0.000 0.769 20 S HN 0.292 nan 8.310 nan 0.000 0.529 21 H N -0.081 118.654 119.070 -0.557 0.000 2.581 21 H HA 0.424 4.980 4.556 0.000 0.000 0.275 21 H C -0.887 174.232 175.328 -0.348 0.000 1.126 21 H CA -0.734 55.012 56.048 -0.503 0.000 1.097 21 H CB -0.056 29.359 29.762 -0.579 0.000 1.626 21 H HN 0.351 nan 8.280 nan 0.000 0.565 22 F N 2.592 122.422 119.950 -0.199 0.000 2.399 22 F HA 0.428 4.955 4.527 0.000 0.000 0.328 22 F C -1.322 174.332 175.800 -0.244 0.000 1.084 22 F CA -2.808 54.968 58.000 -0.374 0.000 1.053 22 F CB 0.511 39.220 39.000 -0.486 0.000 1.209 22 F HN 0.005 nan 8.300 nan 0.000 0.502 23 P HA 0.385 nan 4.420 nan 0.000 0.325 23 P C -1.444 175.947 177.300 0.152 0.000 1.298 23 P CA -0.725 62.412 63.100 0.061 0.000 0.771 23 P CB 1.496 33.272 31.700 0.126 0.000 1.389 24 K N -0.516 119.983 120.400 0.165 0.000 2.127 24 K HA 0.540 4.860 4.320 0.000 0.000 0.240 24 K C -1.020 175.761 176.600 0.303 0.000 1.024 24 K CA -0.498 55.868 56.287 0.131 0.000 0.918 24 K CB 0.498 33.019 32.500 0.036 0.000 1.108 24 K HN 0.647 nan 8.250 nan 0.000 0.485 25 Y N -2.712 117.609 120.300 0.035 0.000 2.554 25 Y HA 0.227 4.777 4.550 -0.000 0.000 0.338 25 Y C -0.976 174.956 175.900 0.053 0.000 1.247 25 Y CA -1.182 56.953 58.100 0.059 0.000 1.255 25 Y CB 0.272 38.785 38.460 0.089 0.000 1.346 25 Y HN 0.602 nan 8.280 nan 0.000 0.481 26 N N 1.021 119.790 118.700 0.115 0.000 2.457 26 N HA 0.050 4.790 4.740 0.000 0.000 0.180 26 N C -0.286 175.295 175.510 0.118 0.000 1.050 26 N CA 0.747 53.824 53.050 0.045 0.000 0.906 26 N CB 0.238 38.758 38.487 0.055 0.000 0.968 26 N HN 0.580 nan 8.380 nan 0.000 0.445 27 R N -0.129 120.569 120.500 0.331 0.000 2.523 27 R HA 0.156 4.496 4.340 0.000 0.000 0.278 27 R C -1.873 174.734 176.300 0.512 0.000 1.150 27 R CA -0.543 55.776 56.100 0.365 0.000 0.987 27 R CB 0.334 30.744 30.300 0.183 0.000 1.232 27 R HN 0.017 nan 8.270 nan 0.000 0.424 28 F N 5.251 125.431 119.950 0.383 0.000 2.444 28 F HA 0.310 4.837 4.527 0.000 0.000 0.360 28 F C -0.410 175.397 175.800 0.012 0.000 1.106 28 F CA -0.369 57.652 58.000 0.035 0.000 1.170 28 F CB 1.206 40.245 39.000 0.065 0.000 1.113 28 F HN 0.223 nan 8.300 nan 0.000 0.521 29 V N 7.644 127.659 119.914 0.168 0.000 2.275 29 V HA 0.202 4.322 4.120 0.000 0.000 0.272 29 V C -0.623 175.614 176.094 0.237 0.000 1.028 29 V CA -0.567 61.844 62.300 0.186 0.000 0.810 29 V CB 0.751 32.603 31.823 0.048 0.000 1.043 29 V HN 0.731 nan 8.190 nan 0.000 0.453 30 D N 5.240 125.887 120.400 0.413 0.000 2.374 30 D HA 0.080 4.720 4.640 0.000 0.000 0.240 30 D C 0.883 177.295 176.300 0.187 0.000 1.229 30 D CA -0.096 54.143 54.000 0.398 0.000 0.895 30 D CB 1.593 42.539 40.800 0.243 0.000 1.046 30 D HN 0.538 nan 8.370 nan 0.000 0.498 31 L N 3.896 125.215 121.223 0.160 0.000 2.141 31 L HA 0.029 4.369 4.340 0.000 0.000 0.209 31 L C 0.274 176.907 176.870 -0.394 0.000 1.094 31 L CA 1.152 55.934 54.840 -0.096 0.000 0.763 31 L CB -0.105 41.907 42.059 -0.078 0.000 0.908 31 L HN 0.330 nan 8.230 nan 0.000 0.437 32 F N -1.941 118.083 119.950 0.123 0.000 2.646 32 F HA 0.227 4.754 4.527 0.000 0.000 0.364 32 F C 0.967 176.787 175.800 0.034 0.000 1.137 32 F CA -1.003 57.033 58.000 0.061 0.000 1.085 32 F CB 0.287 39.297 39.000 0.015 0.000 1.331 32 F HN -0.040 nan 8.300 nan 0.000 0.472 33 C N -0.420 118.941 119.300 0.102 0.000 2.527 33 C HA 0.530 4.990 4.460 0.000 0.000 0.280 33 C C 2.129 177.041 174.990 -0.130 0.000 1.353 33 C CA 0.336 59.365 59.018 0.019 0.000 1.749 33 C CB -0.713 27.061 27.740 0.056 0.000 2.088 33 C HN 1.012 nan 8.230 nan 0.000 0.508 34 G N 1.880 110.556 108.800 -0.206 0.000 2.693 34 G HA2 -0.283 3.677 3.960 0.000 0.000 0.354 34 G HA3 -0.283 3.677 3.960 0.000 0.000 0.354 34 G C 1.398 175.726 174.900 -0.953 0.000 1.207 34 G CA 1.565 46.179 45.100 -0.811 0.000 0.958 34 G HN 1.273 nan 8.290 nan 0.000 0.560 35 G N -1.061 106.891 108.800 -1.414 0.000 2.469 35 G HA2 0.097 4.057 3.960 0.000 0.000 0.220 35 G HA3 0.097 4.057 3.960 0.000 0.000 0.220 35 G C 1.253 176.063 174.900 -0.149 0.000 1.136 35 G CA 1.718 46.539 45.100 -0.464 0.000 0.759 35 G HN 1.737 nan 8.290 nan 0.000 0.562 36 L N -0.850 120.271 121.223 -0.171 0.000 4.126 36 L HA -0.255 4.085 4.340 0.000 0.000 0.410 36 L C 2.350 179.167 176.870 -0.089 0.000 0.804 36 L CA 0.572 55.333 54.840 -0.132 0.000 2.157 36 L CB -2.094 39.848 42.059 -0.195 0.000 1.460 36 L HN 0.467 nan 8.230 nan 0.000 0.573 37 S N -0.887 114.781 115.700 -0.054 0.000 2.440 37 S HA -0.129 4.341 4.470 0.000 0.000 0.240 37 S C 1.432 175.989 174.600 -0.071 0.000 1.014 37 S CA 1.503 59.689 58.200 -0.023 0.000 0.980 37 S CB -0.255 62.944 63.200 -0.001 0.000 0.775 37 S HN 0.414 nan 8.310 nan 0.000 0.499 38 V N 0.777 120.607 119.914 -0.140 0.000 2.575 38 V HA 0.013 4.133 4.120 0.000 0.000 0.242 38 V C 2.708 178.597 176.094 -0.342 0.000 1.045 38 V CA 1.347 63.513 62.300 -0.223 0.000 1.065 38 V CB -1.115 30.521 31.823 -0.312 0.000 0.717 38 V HN 0.461 nan 8.190 nan 0.000 0.467 39 S N 0.910 116.411 115.700 -0.332 0.000 2.343 39 S HA -0.088 4.382 4.470 0.000 0.000 0.219 39 S C 1.978 176.376 174.600 -0.337 0.000 1.033 39 S CA 1.657 59.608 58.200 -0.416 0.000 1.014 39 S CB -0.467 62.570 63.200 -0.272 0.000 0.915 39 S HN 0.455 nan 8.310 nan 0.000 0.435 40 L N 1.663 122.748 121.223 -0.230 0.000 2.129 40 L HA -0.136 4.204 4.340 0.000 0.000 0.212 40 L C 0.921 177.670 176.870 -0.203 0.000 1.087 40 L CA 0.899 55.603 54.840 -0.227 0.000 0.757 40 L CB -0.629 41.338 42.059 -0.153 0.000 0.896 40 L HN 0.298 nan 8.230 nan 0.000 0.434 41 N N 0.049 118.665 118.700 -0.140 0.000 2.320 41 N HA 0.127 4.867 4.740 0.000 0.000 0.237 41 N C -0.425 175.032 175.510 -0.088 0.000 1.129 41 N CA 0.201 53.206 53.050 -0.074 0.000 0.854 41 N CB 0.950 39.445 38.487 0.014 0.000 1.083 41 N HN 0.157 nan 8.380 nan 0.000 0.504 42 V N -2.372 117.439 119.914 -0.171 0.000 2.577 42 V HA 0.415 4.535 4.120 0.000 0.000 0.303 42 V C -0.063 176.009 176.094 -0.038 0.000 1.042 42 V CA -1.416 60.827 62.300 -0.096 0.000 0.872 42 V CB 1.163 32.809 31.823 -0.295 0.000 0.998 42 V HN 0.036 nan 8.190 nan 0.000 0.423 43 N N 3.014 121.746 118.700 0.053 0.000 2.138 43 N HA 0.149 4.889 4.740 0.000 0.000 0.271 43 N C 0.788 176.335 175.510 0.061 0.000 1.272 43 N CA 0.836 53.899 53.050 0.021 0.000 0.819 43 N CB 0.645 39.130 38.487 -0.003 0.000 1.052 43 N HN 1.069 nan 8.380 nan 0.000 0.479 44 G N 2.390 111.181 108.800 -0.015 0.000 2.508 44 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 44 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 44 G C -2.290 172.614 174.900 0.007 0.000 1.389 44 G CA -0.715 44.393 45.100 0.014 0.000 1.050 44 G HN 0.342 nan 8.290 nan 0.000 0.522 45 P HA 0.390 nan 4.420 nan 0.000 0.275 45 P C -0.759 176.598 177.300 0.094 0.000 1.228 45 P CA -0.358 62.754 63.100 0.020 0.000 0.786 45 P CB 1.431 33.135 31.700 0.007 0.000 0.927 46 V N 3.236 123.146 119.914 -0.007 0.000 2.604 46 V HA 0.323 4.443 4.120 0.000 0.000 0.305 46 V C -0.370 175.685 176.094 -0.066 0.000 1.043 46 V CA -0.663 61.637 62.300 -0.001 0.000 0.888 46 V CB 1.861 33.582 31.823 -0.171 0.000 0.995 46 V HN 0.339 nan 8.190 nan 0.000 0.429 47 L N 4.976 126.212 121.223 0.022 0.000 2.321 47 L HA 0.773 5.113 4.340 0.000 0.000 0.272 47 L C 0.440 177.303 176.870 -0.011 0.000 1.050 47 L CA -0.344 54.482 54.840 -0.024 0.000 0.893 47 L CB 0.501 42.578 42.059 0.029 0.000 1.272 47 L HN 0.739 nan 8.230 nan 0.000 0.435 48 A N 4.496 127.252 122.820 -0.106 0.000 2.404 48 A HA 0.472 4.792 4.320 0.000 0.000 0.273 48 A C -0.107 177.547 177.584 0.118 0.000 1.144 48 A CA -0.251 51.792 52.037 0.011 0.000 0.806 48 A CB -0.114 18.909 19.000 0.038 0.000 1.080 48 A HN 0.780 nan 8.150 nan 0.000 0.509 49 N N 2.005 120.761 118.700 0.093 0.000 2.229 49 N HA 0.441 5.181 4.740 0.000 0.000 0.298 49 N C -2.300 173.217 175.510 0.011 0.000 1.114 49 N CA -0.344 52.741 53.050 0.059 0.000 0.776 49 N CB 2.359 40.842 38.487 -0.007 0.000 1.501 49 N HN 0.696 nan 8.380 nan 0.000 0.474 50 D N 3.016 123.419 120.400 0.006 0.000 2.886 50 D HA 0.170 4.810 4.640 0.000 0.000 0.216 50 D C 0.039 176.315 176.300 -0.041 0.000 1.256 50 D CA -0.452 53.535 54.000 -0.021 0.000 0.844 50 D CB 1.808 42.630 40.800 0.038 0.000 1.669 50 D HN 0.575 nan 8.370 nan 0.000 0.513 51 I N 1.949 122.470 120.570 -0.081 0.000 3.528 51 I HA -0.055 4.115 4.170 0.000 0.000 0.298 51 I C 0.091 176.115 176.117 -0.155 0.000 1.281 51 I CA 0.784 61.995 61.300 -0.148 0.000 1.269 51 I CB -0.062 37.775 38.000 -0.271 0.000 1.013 51 I HN 0.181 nan 8.210 nan 0.000 0.512 52 Q N 1.036 120.806 119.800 -0.049 0.000 2.506 52 Q HA 0.138 4.478 4.340 0.000 0.000 0.242 52 Q C 0.690 176.687 176.000 -0.006 0.000 1.060 52 Q CA -0.284 55.520 55.803 0.002 0.000 0.826 52 Q CB 1.170 29.982 28.738 0.123 0.000 1.169 52 Q HN 0.315 nan 8.270 nan 0.000 0.521 53 E N 1.671 121.865 120.200 -0.010 0.000 2.086 53 E HA -0.227 4.123 4.350 0.000 0.000 0.200 53 E C -0.974 175.615 176.600 -0.018 0.000 1.012 53 E CA 1.633 58.028 56.400 -0.009 0.000 0.812 53 E CB -0.668 29.033 29.700 0.002 0.000 0.743 53 E HN 0.461 nan 8.360 nan 0.000 0.453 54 P HA -0.205 nan 4.420 nan 0.000 0.216 54 P C 1.457 178.707 177.300 -0.083 0.000 1.167 54 P CA 1.495 64.617 63.100 0.036 0.000 0.914 54 P CB -0.096 31.673 31.700 0.116 0.000 0.793 55 I N -1.902 118.578 120.570 -0.150 0.000 2.546 55 I HA -0.150 4.020 4.170 0.000 0.000 0.255 55 I C 1.992 177.691 176.117 -0.698 0.000 1.163 55 I CA 0.790 61.845 61.300 -0.410 0.000 1.457 55 I CB -0.430 37.377 38.000 -0.322 0.000 1.092 55 I HN -0.096 nan 8.210 nan 0.000 0.434 56 I N 0.522 120.878 120.570 -0.355 0.000 2.286 56 I HA -0.167 4.003 4.170 0.000 0.000 0.245 56 I C 2.514 178.480 176.117 -0.251 0.000 1.104 56 I CA 1.341 62.489 61.300 -0.253 0.000 1.397 56 I CB -1.182 36.795 38.000 -0.038 0.000 1.072 56 I HN 0.283 nan 8.210 nan 0.000 0.417 57 E N 0.616 120.717 120.200 -0.165 0.000 2.038 57 E HA -0.286 4.064 4.350 0.000 0.000 0.195 57 E C 2.169 178.680 176.600 -0.150 0.000 1.000 57 E CA 1.376 57.715 56.400 -0.102 0.000 0.803 57 E CB -0.365 29.310 29.700 -0.040 0.000 0.750 57 E HN 0.435 nan 8.360 nan 0.000 0.448 58 M N 0.018 119.486 119.600 -0.221 0.000 2.108 58 M HA -0.255 4.225 4.480 0.000 0.000 0.257 58 M C 2.062 178.206 176.300 -0.260 0.000 1.071 58 M CA 1.723 56.876 55.300 -0.245 0.000 1.093 58 M CB -0.231 32.174 32.600 -0.325 0.000 1.345 58 M HN 0.177 nan 8.290 nan 0.000 0.403 59 Y N -0.024 120.038 120.300 -0.398 0.000 2.163 59 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 59 Y C 2.517 178.173 175.900 -0.405 0.000 1.136 59 Y CA 0.732 58.490 58.100 -0.570 0.000 1.147 59 Y CB -0.266 37.679 38.460 -0.858 0.000 0.987 59 Y HN 0.181 nan 8.280 nan 0.000 0.509 60 K N 0.316 120.588 120.400 -0.212 0.000 2.113 60 K HA -0.244 4.076 4.320 0.000 0.000 0.208 60 K C 2.069 178.687 176.600 0.031 0.000 1.047 60 K CA 1.520 57.783 56.287 -0.040 0.000 0.928 60 K CB -0.280 32.221 32.500 0.002 0.000 0.716 60 K HN 0.296 nan 8.250 nan 0.000 0.446 61 R N 1.157 121.646 120.500 -0.019 0.000 2.066 61 R HA 0.047 4.387 4.340 0.000 0.000 0.224 61 R C 2.354 178.657 176.300 0.005 0.000 1.122 61 R CA 0.481 56.581 56.100 0.001 0.000 0.974 61 R CB -0.303 29.986 30.300 -0.018 0.000 0.871 61 R HN 0.042 nan 8.270 nan 0.000 0.435 62 L N 0.955 122.126 121.223 -0.087 0.000 2.151 62 L HA -0.277 4.063 4.340 0.000 0.000 0.215 62 L C 2.188 179.152 176.870 0.156 0.000 1.084 62 L CA 1.425 56.187 54.840 -0.130 0.000 0.764 62 L CB -0.405 41.309 42.059 -0.575 0.000 0.891 62 L HN 0.373 nan 8.230 nan 0.000 0.435 63 I N 0.536 121.259 120.570 0.254 0.000 2.087 63 I HA -0.338 3.832 4.170 0.000 0.000 0.240 63 I C 0.731 176.940 176.117 0.154 0.000 1.054 63 I CA 1.905 63.356 61.300 0.252 0.000 1.311 63 I CB -0.451 37.668 38.000 0.199 0.000 1.024 63 I HN 0.535 nan 8.210 nan 0.000 0.402 64 N N 0.488 119.259 118.700 0.119 0.000 3.228 64 N HA 0.454 5.194 4.740 0.000 0.000 0.289 64 N C -1.026 174.552 175.510 0.114 0.000 1.419 64 N CA -0.167 52.945 53.050 0.103 0.000 1.088 64 N CB 0.969 39.503 38.487 0.078 0.000 1.357 64 N HN -0.047 nan 8.380 nan 0.000 0.504 65 V N -0.124 119.886 119.914 0.159 0.000 3.012 65 V HA 0.639 4.759 4.120 0.000 0.000 0.307 65 V C -0.484 175.802 176.094 0.320 0.000 1.166 65 V CA -0.873 61.543 62.300 0.193 0.000 0.974 65 V CB 2.252 34.174 31.823 0.165 0.000 1.040 65 V HN 0.630 nan 8.190 nan 0.000 0.428 66 S N 2.090 117.963 115.700 0.288 0.000 2.664 66 S HA 0.420 4.890 4.470 0.000 0.000 0.304 66 S C 0.578 175.359 174.600 0.301 0.000 1.099 66 S CA -0.582 57.833 58.200 0.358 0.000 1.003 66 S CB 1.654 64.991 63.200 0.228 0.000 1.092 66 S HN 0.950 nan 8.310 nan 0.000 0.525 67 W N 1.246 122.530 121.300 -0.026 0.000 2.358 67 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 67 W C 1.610 178.070 176.519 -0.099 0.000 1.208 67 W CA 1.755 58.922 57.345 -0.296 0.000 1.274 67 W CB -0.223 29.120 29.460 -0.195 0.000 1.138 67 W HN 0.943 nan 8.180 nan 0.000 0.515 68 D N 0.736 121.192 120.400 0.094 0.000 2.158 68 D HA -0.234 4.406 4.640 0.000 0.000 0.197 68 D C 1.333 177.578 176.300 -0.091 0.000 0.995 68 D CA 1.782 55.763 54.000 -0.031 0.000 0.846 68 D CB -0.291 40.538 40.800 0.048 0.000 0.941 68 D HN 0.116 nan 8.370 nan 0.000 0.456 69 D N 0.074 120.459 120.400 -0.024 0.000 2.092 69 D HA -0.141 4.499 4.640 0.000 0.000 0.193 69 D C 2.338 178.588 176.300 -0.083 0.000 0.994 69 D CA 0.703 54.695 54.000 -0.014 0.000 0.828 69 D CB -0.441 40.393 40.800 0.057 0.000 0.963 69 D HN 0.158 nan 8.370 nan 0.000 0.450 70 V N 1.537 121.343 119.914 -0.180 0.000 2.252 70 V HA -0.262 3.858 4.120 0.000 0.000 0.249 70 V C 2.727 178.618 176.094 -0.338 0.000 1.056 70 V CA 1.349 63.492 62.300 -0.262 0.000 1.022 70 V CB -0.705 30.785 31.823 -0.555 0.000 0.641 70 V HN 0.225 nan 8.190 nan 0.000 0.445 71 L N -0.450 120.456 121.223 -0.528 0.000 2.013 71 L HA -0.259 4.081 4.340 0.000 0.000 0.212 71 L C 2.601 179.374 176.870 -0.162 0.000 1.073 71 L CA 1.944 56.565 54.840 -0.365 0.000 0.753 71 L CB -0.963 40.883 42.059 -0.354 0.000 0.890 71 L HN 0.315 nan 8.230 nan 0.000 0.432 72 K N -0.142 120.187 120.400 -0.118 0.000 2.218 72 K HA -0.153 4.167 4.320 0.000 0.000 0.205 72 K C 2.002 178.599 176.600 -0.005 0.000 1.046 72 K CA 1.162 57.421 56.287 -0.048 0.000 0.933 72 K CB -0.158 32.325 32.500 -0.028 0.000 0.728 72 K HN 0.209 nan 8.250 nan 0.000 0.454 73 V N 1.332 121.249 119.914 0.006 0.000 2.407 73 V HA -0.172 3.948 4.120 0.000 0.000 0.245 73 V C 2.106 178.275 176.094 0.124 0.000 1.041 73 V CA 1.224 63.584 62.300 0.100 0.000 1.040 73 V CB -0.262 31.602 31.823 0.068 0.000 0.671 73 V HN 0.243 nan 8.190 nan 0.000 0.455 74 I N -0.219 120.365 120.570 0.023 0.000 2.226 74 I HA -0.203 3.967 4.170 0.000 0.000 0.245 74 I C 2.525 178.666 176.117 0.040 0.000 1.100 74 I CA 1.329 62.642 61.300 0.022 0.000 1.374 74 I CB -0.432 37.566 38.000 -0.002 0.000 1.057 74 I HN 0.230 nan 8.210 nan 0.000 0.413 75 K N 0.527 120.934 120.400 0.012 0.000 2.217 75 K HA -0.160 4.160 4.320 0.000 0.000 0.202 75 K C 1.949 178.552 176.600 0.004 0.000 1.051 75 K CA 0.963 57.252 56.287 0.003 0.000 0.952 75 K CB -0.382 32.108 32.500 -0.018 0.000 0.736 75 K HN 0.441 nan 8.250 nan 0.000 0.453 76 Q N -0.406 119.407 119.800 0.022 0.000 2.124 76 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 76 Q C 0.838 176.747 176.000 -0.151 0.000 0.977 76 Q CA 1.484 57.252 55.803 -0.058 0.000 0.850 76 Q CB 0.097 28.807 28.738 -0.047 0.000 0.901 76 Q HN 0.328 nan 8.270 nan 0.000 0.429 77 Y N -0.143 120.116 120.300 -0.068 0.000 2.458 77 Y HA 0.233 4.783 4.550 -0.000 0.000 0.256 77 Y C -0.149 175.705 175.900 -0.077 0.000 1.159 77 Y CA 0.055 58.108 58.100 -0.079 0.000 1.261 77 Y CB 0.655 39.050 38.460 -0.108 0.000 1.119 77 Y HN -0.027 nan 8.280 nan 0.000 0.524 78 K N 0.428 120.866 120.400 0.065 0.000 3.239 78 K HA -0.200 4.120 4.320 0.000 0.000 0.270 78 K C -0.695 175.919 176.600 0.023 0.000 1.049 78 K CA 0.152 56.454 56.287 0.026 0.000 0.769 78 K CB -2.110 30.393 32.500 0.006 0.000 1.305 78 K HN 0.300 nan 8.250 nan 0.000 0.469 79 L N 0.565 121.796 121.223 0.012 0.000 2.439 79 L HA 0.460 4.800 4.340 0.000 0.000 0.261 79 L C 1.000 177.908 176.870 0.064 0.000 1.153 79 L CA 0.303 55.124 54.840 -0.032 0.000 0.808 79 L CB 1.358 43.284 42.059 -0.222 0.000 1.126 79 L HN 0.590 nan 8.230 nan 0.000 0.460 80 S N -0.442 115.343 115.700 0.142 0.000 2.660 80 S HA 0.180 4.650 4.470 0.000 0.000 0.264 80 S C 0.035 174.798 174.600 0.272 0.000 1.131 80 S CA -0.936 57.370 58.200 0.177 0.000 0.846 80 S CB 0.937 64.201 63.200 0.106 0.000 1.151 80 S HN 0.528 nan 8.310 nan 0.000 0.486 81 K N 0.446 120.960 120.400 0.190 0.000 2.211 81 K HA -0.057 4.263 4.320 0.000 0.000 0.204 81 K C 1.641 178.411 176.600 0.283 0.000 1.047 81 K CA 1.958 58.346 56.287 0.168 0.000 0.935 81 K CB -0.440 32.103 32.500 0.072 0.000 0.728 81 K HN 0.808 nan 8.250 nan 0.000 0.452 82 T N -2.855 111.870 114.554 0.284 0.000 2.975 82 T HA 0.016 4.366 4.350 0.000 0.000 0.257 82 T C 0.723 175.527 174.700 0.174 0.000 1.003 82 T CA -0.277 61.996 62.100 0.287 0.000 0.932 82 T CB 0.186 69.139 68.868 0.143 0.000 1.087 82 T HN 0.038 nan 8.240 nan 0.000 0.512 83 S N 1.518 117.266 115.700 0.081 0.000 2.560 83 S HA 0.248 4.718 4.470 0.000 0.000 0.323 83 S C 0.900 175.155 174.600 -0.575 0.000 1.191 83 S CA -0.572 57.552 58.200 -0.128 0.000 1.231 83 S CB 0.799 63.964 63.200 -0.058 0.000 1.224 83 S HN 0.511 nan 8.310 nan 0.000 0.545 84 K N 2.315 122.404 120.400 -0.517 0.000 2.141 84 K HA 0.010 4.330 4.320 0.000 0.000 0.202 84 K C 1.507 177.924 176.600 -0.305 0.000 1.045 84 K CA 0.475 56.334 56.287 -0.713 0.000 0.971 84 K CB -0.045 32.293 32.500 -0.270 0.000 0.795 84 K HN 0.518 nan 8.250 nan 0.000 0.459 85 E N 1.625 121.733 120.200 -0.154 0.000 2.031 85 E HA -0.209 4.141 4.350 0.000 0.000 0.193 85 E C 1.855 178.420 176.600 -0.058 0.000 0.994 85 E CA 1.307 57.667 56.400 -0.067 0.000 0.800 85 E CB -0.310 29.365 29.700 -0.041 0.000 0.752 85 E HN 0.381 nan 8.360 nan 0.000 0.447 86 E N 0.770 120.928 120.200 -0.070 0.000 2.065 86 E HA -0.236 4.114 4.350 0.000 0.000 0.201 86 E C 2.144 178.706 176.600 -0.064 0.000 1.016 86 E CA 1.070 57.454 56.400 -0.028 0.000 0.818 86 E CB -1.026 28.658 29.700 -0.026 0.000 0.749 86 E HN 0.314 nan 8.360 nan 0.000 0.453 87 F N 2.056 121.837 119.950 -0.282 0.000 2.091 87 F HA -0.227 4.301 4.527 0.000 0.000 0.299 87 F C 2.328 178.044 175.800 -0.139 0.000 1.103 87 F CA 1.502 59.351 58.000 -0.252 0.000 1.228 87 F CB -0.384 38.424 39.000 -0.319 0.000 0.984 87 F HN -0.096 nan 8.300 nan 0.000 0.477 88 L N 0.330 121.517 121.223 -0.061 0.000 1.971 88 L HA -0.302 4.038 4.340 0.000 0.000 0.215 88 L C 2.643 179.424 176.870 -0.148 0.000 1.072 88 L CA 2.221 57.010 54.840 -0.086 0.000 0.758 88 L CB -0.981 41.093 42.059 0.024 0.000 0.889 88 L HN 0.145 nan 8.230 nan 0.000 0.433 89 K N 0.143 120.496 120.400 -0.077 0.000 2.044 89 K HA -0.263 4.057 4.320 0.000 0.000 0.210 89 K C 2.164 178.726 176.600 -0.062 0.000 1.049 89 K CA 1.717 57.992 56.287 -0.021 0.000 0.927 89 K CB -0.223 32.314 32.500 0.062 0.000 0.713 89 K HN 0.087 nan 8.250 nan 0.000 0.443 90 L N 1.682 122.768 121.223 -0.228 0.000 2.012 90 L HA -0.181 4.159 4.340 0.000 0.000 0.210 90 L C 2.376 178.994 176.870 -0.419 0.000 1.073 90 L CA 1.768 56.289 54.840 -0.531 0.000 0.748 90 L CB -0.733 40.848 42.059 -0.796 0.000 0.891 90 L HN 0.176 nan 8.230 nan 0.000 0.431 91 R N -0.589 119.607 120.500 -0.507 0.000 2.073 91 R HA -0.181 4.159 4.340 0.000 0.000 0.234 91 R C 2.209 178.423 176.300 -0.143 0.000 1.134 91 R CA 1.506 57.361 56.100 -0.408 0.000 0.952 91 R CB -0.371 29.647 30.300 -0.471 0.000 0.850 91 R HN 0.440 nan 8.270 nan 0.000 0.433 92 E N 1.077 121.208 120.200 -0.115 0.000 2.086 92 E HA -0.227 4.123 4.350 0.000 0.000 0.205 92 E C 1.647 178.229 176.600 -0.031 0.000 1.027 92 E CA 1.808 58.182 56.400 -0.044 0.000 0.830 92 E CB -0.330 29.355 29.700 -0.026 0.000 0.751 92 E HN 0.380 nan 8.360 nan 0.000 0.456 93 D N -0.766 119.623 120.400 -0.017 0.000 2.117 93 D HA -0.175 4.465 4.640 0.000 0.000 0.197 93 D C 1.933 178.225 176.300 -0.014 0.000 0.987 93 D CA 0.914 54.922 54.000 0.013 0.000 0.829 93 D CB -0.532 40.328 40.800 0.100 0.000 0.961 93 D HN 0.270 nan 8.370 nan 0.000 0.460 94 Y N 2.354 122.577 120.300 -0.129 0.000 2.224 94 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 94 Y C 1.867 177.729 175.900 -0.064 0.000 1.146 94 Y CA 1.312 59.338 58.100 -0.123 0.000 1.182 94 Y CB -0.284 38.043 38.460 -0.223 0.000 0.983 94 Y HN -0.087 nan 8.280 nan 0.000 0.524 95 N N 0.383 118.966 118.700 -0.194 0.000 2.084 95 N HA -0.166 4.574 4.740 0.000 0.000 0.190 95 N C 1.629 177.010 175.510 -0.216 0.000 1.030 95 N CA 1.645 54.572 53.050 -0.203 0.000 0.849 95 N CB -0.210 38.255 38.487 -0.037 0.000 1.012 95 N HN 0.336 nan 8.380 nan 0.000 0.423 96 K N 0.562 120.879 120.400 -0.138 0.000 1.984 96 K HA -0.024 4.296 4.320 0.000 0.000 0.209 96 K C 2.250 178.774 176.600 -0.126 0.000 1.046 96 K CA 1.630 57.855 56.287 -0.104 0.000 0.934 96 K CB -1.336 31.130 32.500 -0.056 0.000 0.717 96 K HN 0.430 nan 8.250 nan 0.000 0.438 97 T N -1.045 113.433 114.554 -0.127 0.000 2.985 97 T HA 0.022 4.372 4.350 0.000 0.000 0.266 97 T C 0.485 175.086 174.700 -0.164 0.000 1.076 97 T CA -0.076 61.962 62.100 -0.104 0.000 1.135 97 T CB -0.033 68.811 68.868 -0.039 0.000 0.890 97 T HN 0.057 nan 8.240 nan 0.000 0.480 98 R N 1.741 122.016 120.500 -0.376 0.000 3.416 98 R HA -0.118 4.222 4.340 0.000 0.000 0.263 98 R C -0.599 175.650 176.300 -0.086 0.000 1.053 98 R CA 0.745 56.531 56.100 -0.523 0.000 0.705 98 R CB -2.792 27.324 30.300 -0.307 0.000 1.124 98 R HN 0.718 nan 8.270 nan 0.000 0.444 99 D N 0.515 120.971 120.400 0.093 0.000 2.317 99 D HA 0.191 4.831 4.640 0.000 0.000 0.252 99 D C -1.322 175.153 176.300 0.291 0.000 1.174 99 D CA -2.239 51.862 54.000 0.168 0.000 0.866 99 D CB 1.209 42.083 40.800 0.122 0.000 1.127 99 D HN -0.041 nan 8.370 nan 0.000 0.467 100 P HA -0.213 nan 4.420 nan 0.000 0.213 100 P C 1.707 179.014 177.300 0.011 0.000 1.176 100 P CA 0.655 63.806 63.100 0.086 0.000 0.919 100 P CB 0.093 31.804 31.700 0.017 0.000 0.791 101 L N -1.032 120.213 121.223 0.038 0.000 2.064 101 L HA -0.229 4.111 4.340 0.000 0.000 0.216 101 L C 2.268 179.164 176.870 0.044 0.000 1.077 101 L CA 1.845 56.723 54.840 0.063 0.000 0.766 101 L CB -1.404 40.696 42.059 0.069 0.000 0.890 101 L HN -0.082 nan 8.230 nan 0.000 0.435 102 L N -1.691 119.539 121.223 0.011 0.000 2.012 102 L HA -0.254 4.086 4.340 0.000 0.000 0.210 102 L C 2.509 179.187 176.870 -0.320 0.000 1.073 102 L CA 1.469 56.259 54.840 -0.083 0.000 0.748 102 L CB -0.743 41.358 42.059 0.070 0.000 0.891 102 L HN 0.393 nan 8.230 nan 0.000 0.431 103 L N -1.018 119.845 121.223 -0.600 0.000 2.012 103 L HA -0.295 4.045 4.340 0.000 0.000 0.210 103 L C 2.498 179.125 176.870 -0.405 0.000 1.073 103 L CA 1.825 56.106 54.840 -0.930 0.000 0.748 103 L CB -0.788 40.667 42.059 -1.006 0.000 0.891 103 L HN 0.164 nan 8.230 nan 0.000 0.431 104 Y N -0.251 119.850 120.300 -0.332 0.000 2.053 104 Y HA -0.284 4.267 4.550 0.000 0.000 0.277 104 Y C 2.406 178.236 175.900 -0.118 0.000 1.159 104 Y CA 2.437 60.400 58.100 -0.227 0.000 1.125 104 Y CB -0.820 37.558 38.460 -0.137 0.000 0.969 104 Y HN 0.038 nan 8.280 nan 0.000 0.492 105 V N 0.622 120.499 119.914 -0.062 0.000 2.469 105 V HA -0.331 3.789 4.120 0.000 0.000 0.251 105 V C 2.570 178.687 176.094 0.037 0.000 1.064 105 V CA 1.761 64.061 62.300 -0.000 0.000 1.066 105 V CB -0.944 30.895 31.823 0.027 0.000 0.667 105 V HN 0.477 nan 8.190 nan 0.000 0.461 106 L N 0.410 121.542 121.223 -0.151 0.000 1.924 106 L HA -0.257 4.083 4.340 0.000 0.000 0.222 106 L C 2.882 179.801 176.870 0.082 0.000 1.081 106 L CA 2.630 57.357 54.840 -0.189 0.000 0.780 106 L CB -1.050 40.561 42.059 -0.747 0.000 0.891 106 L HN 0.610 nan 8.230 nan 0.000 0.434 107 H N -0.308 118.677 119.070 -0.143 0.000 2.368 107 H HA -0.318 4.238 4.556 0.000 0.000 0.292 107 H C 2.016 177.370 175.328 0.043 0.000 1.117 107 H CA 2.295 58.382 56.048 0.064 0.000 1.231 107 H CB -1.480 28.252 29.762 -0.050 0.000 1.359 107 H HN 0.447 nan 8.280 nan 0.000 0.490 108 F N 0.990 120.429 119.950 -0.850 0.000 2.287 108 F HA -0.178 4.349 4.527 0.000 0.000 0.301 108 F C 2.204 177.620 175.800 -0.639 0.000 1.069 108 F CA 1.206 58.695 58.000 -0.851 0.000 1.372 108 F CB -0.060 38.460 39.000 -0.800 0.000 1.056 108 F HN 0.396 nan 8.300 nan 0.000 0.523 109 H N -1.484 117.675 119.070 0.148 0.000 2.705 109 H HA 0.217 4.773 4.556 0.000 0.000 0.269 109 H C 1.472 176.808 175.328 0.014 0.000 0.998 109 H CA 0.377 56.526 56.048 0.168 0.000 1.193 109 H CB -0.176 29.848 29.762 0.437 0.000 1.485 109 H HN 0.115 nan 8.280 nan 0.000 0.521 110 G N 0.749 109.724 108.800 0.291 0.000 2.569 110 G HA2 0.116 4.076 3.960 0.000 0.000 0.249 110 G HA3 0.116 4.076 3.960 0.000 0.000 0.249 110 G C -0.643 174.295 174.900 0.062 0.000 1.216 110 G CA -0.516 44.752 45.100 0.281 0.000 0.845 110 G HN 0.192 nan 8.290 nan 0.000 0.568 111 F N 1.578 121.478 119.950 -0.083 0.000 2.495 111 F HA 0.194 4.721 4.527 -0.000 0.000 0.370 111 F C 1.191 176.948 175.800 -0.072 0.000 1.117 111 F CA 0.778 58.703 58.000 -0.126 0.000 1.060 111 F CB -0.240 38.703 39.000 -0.096 0.000 1.065 111 F HN 0.530 nan 8.300 nan 0.000 0.571 112 S N 3.991 119.423 115.700 -0.447 0.000 3.787 112 S HA -0.264 4.206 4.470 0.000 0.000 0.321 112 S C 0.390 174.920 174.600 -0.117 0.000 1.119 112 S CA 0.566 58.559 58.200 -0.344 0.000 0.918 112 S CB -1.879 61.089 63.200 -0.387 0.000 0.913 112 S HN 0.945 nan 8.310 nan 0.000 0.506 113 N N -1.320 117.347 118.700 -0.054 0.000 2.661 113 N HA -0.198 4.543 4.740 0.000 0.000 0.249 113 N C -0.330 175.274 175.510 0.157 0.000 1.142 113 N CA 1.642 54.724 53.050 0.054 0.000 0.727 113 N CB -0.865 37.657 38.487 0.058 0.000 1.099 113 N HN 0.505 nan 8.380 nan 0.000 0.558 114 M N 0.906 120.563 119.600 0.095 0.000 2.120 114 M HA 0.333 4.813 4.480 0.000 0.000 0.354 114 M C 0.828 177.156 176.300 0.046 0.000 1.287 114 M CA -0.426 54.901 55.300 0.046 0.000 1.103 114 M CB 0.283 32.873 32.600 -0.017 0.000 1.623 114 M HN -0.017 nan 8.290 nan 0.000 0.471 115 I N 5.348 125.939 120.570 0.036 0.000 2.396 115 I HA 0.173 4.343 4.170 0.000 0.000 0.289 115 I C 0.306 176.330 176.117 -0.156 0.000 1.056 115 I CA -0.120 61.187 61.300 0.012 0.000 1.365 115 I CB 0.286 38.348 38.000 0.103 0.000 1.407 115 I HN 0.415 nan 8.210 nan 0.000 0.509 116 R N 7.777 128.038 120.500 -0.399 0.000 2.467 116 R HA 0.452 4.792 4.340 0.000 0.000 0.299 116 R C -1.183 174.965 176.300 -0.253 0.000 1.120 116 R CA -0.773 55.157 56.100 -0.282 0.000 0.940 116 R CB 1.516 31.647 30.300 -0.282 0.000 1.161 116 R HN 0.419 nan 8.270 nan 0.000 0.506 117 I N 4.277 124.809 120.570 -0.064 0.000 2.307 117 I HA 0.084 4.254 4.170 0.000 0.000 0.289 117 I C 0.635 176.781 176.117 0.048 0.000 1.021 117 I CA -0.990 60.338 61.300 0.047 0.000 1.224 117 I CB 0.693 38.784 38.000 0.151 0.000 1.376 117 I HN 0.524 nan 8.210 nan 0.000 0.470 118 N N 5.008 123.730 118.700 0.036 0.000 2.290 118 N HA -0.017 4.723 4.740 0.000 0.000 0.269 118 N C 0.300 175.858 175.510 0.080 0.000 1.295 118 N CA -0.264 52.806 53.050 0.034 0.000 0.932 118 N CB 0.161 38.661 38.487 0.021 0.000 1.128 118 N HN 0.479 nan 8.380 nan 0.000 0.532 119 D N -2.955 117.490 120.400 0.074 0.000 2.352 119 D HA -0.014 4.626 4.640 0.000 0.000 0.232 119 D C 0.521 176.865 176.300 0.074 0.000 1.055 119 D CA 0.618 54.675 54.000 0.096 0.000 0.891 119 D CB -0.096 40.757 40.800 0.087 0.000 0.897 119 D HN 0.637 nan 8.370 nan 0.000 0.529 120 K N -0.266 120.170 120.400 0.061 0.000 2.469 120 K HA 0.270 4.590 4.320 0.000 0.000 0.204 120 K C 1.073 177.700 176.600 0.044 0.000 1.047 120 K CA 0.270 56.584 56.287 0.045 0.000 1.072 120 K CB 0.263 32.783 32.500 0.033 0.000 0.863 120 K HN 0.131 nan 8.250 nan 0.000 0.530 121 G N 0.925 109.765 108.800 0.066 0.000 2.179 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 121 G C -0.350 174.604 174.900 0.090 0.000 0.977 121 G CA 0.038 45.179 45.100 0.070 0.000 0.641 121 G HN 0.356 nan 8.290 nan 0.000 0.533 122 N N -0.088 118.667 118.700 0.092 0.000 2.524 122 N HA 0.470 5.210 4.740 0.000 0.000 0.283 122 N C -0.594 175.040 175.510 0.208 0.000 1.142 122 N CA -0.348 52.781 53.050 0.132 0.000 0.984 122 N CB 1.001 39.539 38.487 0.086 0.000 1.155 122 N HN 0.159 nan 8.380 nan 0.000 0.467 123 F N 1.461 121.491 119.950 0.132 0.000 2.421 123 F HA 0.135 4.662 4.527 -0.000 0.000 0.358 123 F C 1.551 177.410 175.800 0.097 0.000 1.115 123 F CA -0.206 57.875 58.000 0.134 0.000 1.160 123 F CB 0.586 39.685 39.000 0.164 0.000 1.123 123 F HN 0.486 nan 8.300 nan 0.000 0.508 124 T N -0.099 114.363 114.554 -0.153 0.000 3.001 124 T HA 0.088 4.438 4.350 0.000 0.000 0.251 124 T C 0.737 175.407 174.700 -0.050 0.000 1.040 124 T CA 0.007 62.083 62.100 -0.040 0.000 0.985 124 T CB -0.524 68.318 68.868 -0.042 0.000 1.011 124 T HN 0.458 nan 8.240 nan 0.000 0.509 125 T N 4.932 119.308 114.554 -0.298 0.000 2.891 125 T HA 0.199 4.549 4.350 0.000 0.000 0.296 125 T C -2.385 172.500 174.700 0.308 0.000 1.025 125 T CA -0.393 61.673 62.100 -0.055 0.000 1.149 125 T CB 0.408 69.191 68.868 -0.142 0.000 1.007 125 T HN 0.258 nan 8.240 nan 0.000 0.528 126 P HA 0.266 nan 4.420 nan 0.000 0.276 126 P C -0.240 177.166 177.300 0.177 0.000 1.261 126 P CA -0.926 62.321 63.100 0.245 0.000 0.800 126 P CB 0.367 32.075 31.700 0.012 0.000 1.066 127 F N 1.003 120.826 119.950 -0.212 0.000 2.608 127 F HA 0.242 4.769 4.527 0.000 0.000 0.380 127 F C 1.345 176.978 175.800 -0.278 0.000 1.083 127 F CA 0.251 57.758 58.000 -0.822 0.000 1.266 127 F CB -0.071 38.626 39.000 -0.505 0.000 1.076 127 F HN 0.379 nan 8.300 nan 0.000 0.574 128 G N 4.244 112.579 108.800 -0.774 0.000 2.985 128 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 128 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 128 G C 0.510 174.941 174.900 -0.782 0.000 1.165 128 G CA -0.208 44.591 45.100 -0.501 0.000 0.776 128 G HN 0.762 nan 8.290 nan 0.000 0.541 129 K N -0.084 119.267 120.400 -1.749 0.000 3.278 129 K HA -0.211 4.109 4.320 0.000 0.000 0.270 129 K C 0.591 176.876 176.600 -0.525 0.000 0.955 129 K CA 1.125 56.763 56.287 -1.083 0.000 0.723 129 K CB -0.910 31.341 32.500 -0.416 0.000 1.382 129 K HN 0.804 nan 8.250 nan 0.000 0.461 130 R N -2.645 117.565 120.500 -0.483 0.000 3.014 130 R HA 0.628 4.968 4.340 0.000 0.000 0.262 130 R C -0.449 175.837 176.300 -0.024 0.000 1.066 130 R CA -0.509 55.473 56.100 -0.197 0.000 0.939 130 R CB 1.935 32.092 30.300 -0.239 0.000 1.372 130 R HN 0.030 nan 8.270 nan 0.000 0.431 131 T N -0.849 113.648 114.554 -0.094 0.000 2.659 131 T HA 0.381 4.731 4.350 0.000 0.000 0.289 131 T C -1.149 173.375 174.700 -0.294 0.000 1.480 131 T CA -0.473 61.536 62.100 -0.153 0.000 1.039 131 T CB 0.536 69.457 68.868 0.087 0.000 1.886 131 T HN 0.597 nan 8.240 nan 0.000 0.444 132 I N 2.359 122.753 120.570 -0.293 0.000 2.395 132 I HA 0.565 4.735 4.170 0.000 0.000 0.289 132 I C 0.190 176.181 176.117 -0.209 0.000 1.023 132 I CA -0.883 60.185 61.300 -0.387 0.000 1.350 132 I CB 0.801 38.534 38.000 -0.444 0.000 1.409 132 I HN 0.633 nan 8.210 nan 0.000 0.507 133 N N 5.681 124.257 118.700 -0.207 0.000 2.786 133 N HA 0.342 5.082 4.740 0.000 0.000 0.315 133 N C 0.081 175.528 175.510 -0.106 0.000 1.359 133 N CA -0.696 52.281 53.050 -0.121 0.000 0.846 133 N CB 0.178 38.603 38.487 -0.104 0.000 1.117 133 N HN 0.530 nan 8.380 nan 0.000 0.541 134 K N -0.681 119.670 120.400 -0.082 0.000 2.367 134 K HA 0.248 4.568 4.320 0.000 0.000 0.194 134 K C 0.475 177.022 176.600 -0.088 0.000 1.027 134 K CA 0.050 56.289 56.287 -0.079 0.000 1.075 134 K CB -0.054 32.413 32.500 -0.056 0.000 0.845 134 K HN 0.409 nan 8.250 nan 0.000 0.529 135 N N 0.492 119.146 118.700 -0.076 0.000 2.416 135 N HA -0.028 4.712 4.740 0.000 0.000 0.177 135 N C 1.261 176.751 175.510 -0.034 0.000 1.036 135 N CA 0.366 53.389 53.050 -0.044 0.000 0.901 135 N CB 0.243 38.721 38.487 -0.016 0.000 0.976 135 N HN -0.025 nan 8.380 nan 0.000 0.444 136 S N 1.723 117.355 115.700 -0.113 0.000 2.348 136 S HA -0.173 4.297 4.470 0.000 0.000 0.221 136 S C 1.881 176.357 174.600 -0.207 0.000 1.033 136 S CA 1.061 59.150 58.200 -0.186 0.000 1.010 136 S CB -0.221 62.635 63.200 -0.573 0.000 0.891 136 S HN 0.395 nan 8.310 nan 0.000 0.442 137 E N 0.947 120.888 120.200 -0.431 0.000 2.152 137 E HA -0.104 4.247 4.350 0.000 0.000 0.192 137 E C 1.914 178.331 176.600 -0.305 0.000 0.983 137 E CA 0.750 56.668 56.400 -0.804 0.000 0.818 137 E CB 0.055 29.226 29.700 -0.882 0.000 0.758 137 E HN 0.395 nan 8.360 nan 0.000 0.467 138 K N 0.272 120.579 120.400 -0.155 0.000 2.002 138 K HA -0.177 4.143 4.320 0.000 0.000 0.209 138 K C 2.364 178.981 176.600 0.028 0.000 1.048 138 K CA 1.427 57.678 56.287 -0.059 0.000 0.930 138 K CB -0.148 32.316 32.500 -0.060 0.000 0.714 138 K HN 0.143 nan 8.250 nan 0.000 0.438 139 Q N -0.036 119.808 119.800 0.075 0.000 2.030 139 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 139 Q C 2.091 178.243 176.000 0.254 0.000 0.986 139 Q CA 2.002 57.908 55.803 0.170 0.000 0.843 139 Q CB -0.362 28.519 28.738 0.238 0.000 0.904 139 Q HN 0.347 nan 8.270 nan 0.000 0.420 140 Y N 1.723 122.121 120.300 0.164 0.000 2.069 140 Y HA -0.359 4.191 4.550 -0.000 0.000 0.278 140 Y C 1.713 177.717 175.900 0.173 0.000 1.175 140 Y CA 2.232 60.457 58.100 0.208 0.000 1.134 140 Y CB -0.525 37.999 38.460 0.106 0.000 0.965 140 Y HN 0.184 nan 8.280 nan 0.000 0.498 141 N N -1.464 117.285 118.700 0.082 0.000 2.036 141 N HA -0.300 4.440 4.740 0.000 0.000 0.195 141 N C 1.724 177.243 175.510 0.015 0.000 1.037 141 N CA 1.194 54.246 53.050 0.004 0.000 0.855 141 N CB -0.456 38.060 38.487 0.049 0.000 1.033 141 N HN 0.399 nan 8.380 nan 0.000 0.423 142 H N 0.463 119.519 119.070 -0.023 0.000 2.265 142 H HA -0.193 4.363 4.556 0.000 0.000 0.293 142 H C 1.860 177.160 175.328 -0.047 0.000 1.089 142 H CA 1.910 57.942 56.048 -0.027 0.000 1.244 142 H CB -0.660 29.104 29.762 0.003 0.000 1.355 142 H HN 0.231 nan 8.280 nan 0.000 0.485 143 F N 1.480 121.375 119.950 -0.092 0.000 2.043 143 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 143 F C 2.248 177.910 175.800 -0.230 0.000 1.118 143 F CA 1.980 59.871 58.000 -0.183 0.000 1.202 143 F CB -0.244 38.647 39.000 -0.181 0.000 0.965 143 F HN 0.018 nan 8.300 nan 0.000 0.482 144 K N 0.646 120.966 120.400 -0.133 0.000 2.015 144 K HA -0.272 4.048 4.320 0.000 0.000 0.216 144 K C 1.909 178.364 176.600 -0.242 0.000 1.052 144 K CA 2.334 58.495 56.287 -0.210 0.000 0.937 144 K CB -1.337 31.035 32.500 -0.213 0.000 0.719 144 K HN 0.655 nan 8.250 nan 0.000 0.446 145 Q N 0.302 119.981 119.800 -0.202 0.000 2.541 145 Q HA -0.010 4.330 4.340 0.000 0.000 0.215 145 Q C 0.404 176.245 176.000 -0.266 0.000 0.977 145 Q CA 0.839 56.527 55.803 -0.191 0.000 0.934 145 Q CB -0.023 28.635 28.738 -0.133 0.000 0.988 145 Q HN 0.275 nan 8.270 nan 0.000 0.521 146 N N 0.057 118.536 118.700 -0.368 0.000 2.082 146 N HA 0.051 4.791 4.740 0.000 0.000 0.228 146 N C 1.172 176.416 175.510 -0.442 0.000 1.341 146 N CA 0.512 53.329 53.050 -0.389 0.000 0.873 146 N CB 0.690 38.900 38.487 -0.462 0.000 1.137 146 N HN 0.400 nan 8.380 nan 0.000 0.505 147 C N 0.385 119.337 119.300 -0.581 0.000 2.448 147 C HA 0.005 4.465 4.460 0.000 0.000 0.280 147 C C 2.109 176.870 174.990 -0.381 0.000 1.398 147 C CA 0.392 59.012 59.018 -0.662 0.000 1.774 147 C CB -1.102 25.959 27.740 -1.133 0.000 1.888 147 C HN 0.375 nan 8.230 nan 0.000 0.519 148 D N 3.475 123.702 120.400 -0.289 0.000 2.127 148 D HA -0.324 4.316 4.640 0.000 0.000 0.190 148 D C 1.957 178.137 176.300 -0.200 0.000 1.000 148 D CA 2.082 55.964 54.000 -0.197 0.000 0.839 148 D CB -0.661 40.045 40.800 -0.157 0.000 0.955 148 D HN 0.747 nan 8.370 nan 0.000 0.446 149 K N 0.651 120.923 120.400 -0.213 0.000 2.442 149 K HA -0.059 4.261 4.320 0.000 0.000 0.198 149 K C 0.522 176.979 176.600 -0.239 0.000 1.044 149 K CA 0.558 56.730 56.287 -0.191 0.000 0.948 149 K CB -0.356 32.040 32.500 -0.174 0.000 0.762 149 K HN 0.319 nan 8.250 nan 0.000 0.472 150 I N 1.898 122.259 120.570 -0.349 0.000 2.440 150 I HA 0.232 4.402 4.170 0.000 0.000 0.294 150 I C 0.010 175.760 176.117 -0.611 0.000 0.995 150 I CA -0.905 60.078 61.300 -0.528 0.000 1.306 150 I CB 1.253 38.791 38.000 -0.770 0.000 1.407 150 I HN 0.012 nan 8.210 nan 0.000 0.501 151 I N 5.771 125.998 120.570 -0.572 0.000 2.411 151 I HA 0.317 4.487 4.170 0.000 0.000 0.284 151 I C -0.617 175.241 176.117 -0.432 0.000 1.012 151 I CA -0.363 60.702 61.300 -0.391 0.000 1.119 151 I CB 0.928 38.827 38.000 -0.169 0.000 1.261 151 I HN 0.329 nan 8.210 nan 0.000 0.448 152 F N 3.685 123.649 119.950 0.023 0.000 2.370 152 F HA 0.581 5.108 4.527 -0.000 0.000 0.319 152 F C 0.823 176.645 175.800 0.036 0.000 1.129 152 F CA -0.285 57.742 58.000 0.047 0.000 1.109 152 F CB 1.466 40.523 39.000 0.095 0.000 1.262 152 F HN 0.443 nan 8.300 nan 0.000 0.534 153 S N -1.193 114.651 115.700 0.241 0.000 2.535 153 S HA 0.412 4.882 4.470 0.000 0.000 0.272 153 S C -0.688 173.973 174.600 0.101 0.000 1.149 153 S CA -0.736 57.539 58.200 0.125 0.000 0.888 153 S CB 1.283 64.523 63.200 0.067 0.000 1.110 153 S HN 0.638 nan 8.310 nan 0.000 0.463 154 S N 1.912 117.648 115.700 0.060 0.000 2.506 154 S HA 0.416 4.886 4.470 0.000 0.000 0.245 154 S C 0.139 174.736 174.600 -0.005 0.000 1.088 154 S CA -0.656 57.559 58.200 0.025 0.000 1.099 154 S CB -0.786 62.425 63.200 0.018 0.000 0.805 154 S HN 0.668 nan 8.310 nan 0.000 0.461 155 L N 1.546 122.766 121.223 -0.004 0.000 2.421 155 L HA 0.430 4.770 4.340 0.000 0.000 0.263 155 L C 0.659 177.518 176.870 -0.019 0.000 1.122 155 L CA -0.892 53.939 54.840 -0.014 0.000 0.804 155 L CB 0.519 42.571 42.059 -0.011 0.000 1.150 155 L HN 0.452 nan 8.230 nan 0.000 0.457 156 H N 1.129 120.097 119.070 -0.170 0.000 2.668 156 H HA 0.068 4.624 4.556 0.000 0.000 0.303 156 H C 0.947 176.079 175.328 -0.327 0.000 1.074 156 H CA -0.806 55.078 56.048 -0.273 0.000 1.406 156 H CB 0.774 30.337 29.762 -0.330 0.000 1.442 156 H HN 0.545 nan 8.280 nan 0.000 0.482 157 F N 4.147 124.206 119.950 0.182 0.000 2.158 157 F HA -0.371 4.156 4.527 0.000 0.000 0.299 157 F C 2.142 177.990 175.800 0.080 0.000 1.060 157 F CA 1.663 59.699 58.000 0.060 0.000 1.284 157 F CB -0.556 38.471 39.000 0.045 0.000 1.035 157 F HN 0.504 nan 8.300 nan 0.000 0.496 158 K N 1.602 121.697 120.400 -0.508 0.000 2.000 158 K HA -0.258 4.062 4.320 0.000 0.000 0.218 158 K C 0.345 176.839 176.600 -0.176 0.000 1.053 158 K CA 2.199 58.227 56.287 -0.431 0.000 0.946 158 K CB -0.961 30.957 32.500 -0.969 0.000 0.723 158 K HN 0.566 nan 8.250 nan 0.000 0.446 159 D N 1.570 121.845 120.400 -0.209 0.000 2.638 159 D HA 0.161 4.801 4.640 0.000 0.000 0.245 159 D C -0.893 175.378 176.300 -0.049 0.000 1.176 159 D CA -0.397 53.539 54.000 -0.108 0.000 0.996 159 D CB 1.012 41.737 40.800 -0.124 0.000 1.012 159 D HN -0.039 nan 8.370 nan 0.000 0.515 160 V N 1.634 121.542 119.914 -0.010 0.000 2.419 160 V HA 0.127 4.247 4.120 0.000 0.000 0.287 160 V C 0.218 176.322 176.094 0.016 0.000 1.017 160 V CA -1.098 61.207 62.300 0.009 0.000 0.844 160 V CB 1.737 33.575 31.823 0.026 0.000 1.011 160 V HN 0.202 nan 8.190 nan 0.000 0.429 161 K N 5.288 125.695 120.400 0.011 0.000 2.402 161 K HA 0.200 4.520 4.320 0.000 0.000 0.279 161 K C -0.385 176.228 176.600 0.022 0.000 1.082 161 K CA 0.107 56.403 56.287 0.015 0.000 1.080 161 K CB 0.324 32.831 32.500 0.012 0.000 0.899 161 K HN 0.428 nan 8.250 nan 0.000 0.469 162 I N 5.450 126.036 120.570 0.026 0.000 2.282 162 I HA 0.063 4.233 4.170 0.000 0.000 0.290 162 I C -0.325 175.812 176.117 0.032 0.000 1.090 162 I CA -0.851 60.466 61.300 0.029 0.000 1.231 162 I CB 0.155 38.172 38.000 0.029 0.000 1.434 162 I HN 0.326 nan 8.210 nan 0.000 0.487 163 L N 6.796 128.040 121.223 0.035 0.000 2.363 163 L HA 0.187 4.527 4.340 0.000 0.000 0.286 163 L C 0.290 177.188 176.870 0.047 0.000 1.106 163 L CA -0.454 54.409 54.840 0.038 0.000 0.859 163 L CB -0.850 41.231 42.059 0.036 0.000 1.223 163 L HN 0.453 nan 8.230 nan 0.000 0.446 164 D N 2.598 123.025 120.400 0.045 0.000 2.886 164 D HA -0.057 4.583 4.640 0.000 0.000 0.164 164 D C 1.298 177.638 176.300 0.066 0.000 1.042 164 D CA 1.330 55.361 54.000 0.052 0.000 0.674 164 D CB 0.127 40.953 40.800 0.044 0.000 1.075 164 D HN 0.893 nan 8.370 nan 0.000 0.472 165 G N 0.499 109.346 108.800 0.079 0.000 2.160 165 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 165 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 165 G C -0.553 174.439 174.900 0.154 0.000 1.008 165 G CA 0.445 45.607 45.100 0.104 0.000 0.724 165 G HN 0.987 nan 8.290 nan 0.000 0.514 166 D N -0.745 119.737 120.400 0.136 0.000 2.498 166 D HA 0.591 5.231 4.640 0.000 0.000 0.247 166 D C -0.403 175.938 176.300 0.068 0.000 1.070 166 D CA -1.308 52.786 54.000 0.156 0.000 0.842 166 D CB 1.412 42.276 40.800 0.106 0.000 1.361 166 D HN 0.020 nan 8.370 nan 0.000 0.484 167 F N 1.487 121.291 119.950 -0.244 0.000 2.412 167 F HA 0.365 4.892 4.527 0.000 0.000 0.348 167 F C -0.232 175.255 175.800 -0.523 0.000 1.102 167 F CA -0.573 57.140 58.000 -0.478 0.000 1.196 167 F CB 1.159 39.558 39.000 -1.001 0.000 1.144 167 F HN 0.159 nan 8.300 nan 0.000 0.541 168 V N 8.090 127.412 119.914 -0.987 0.000 2.225 168 V HA 0.089 4.209 4.120 0.000 0.000 0.264 168 V C -0.635 175.079 176.094 -0.633 0.000 1.067 168 V CA -0.809 61.125 62.300 -0.611 0.000 0.903 168 V CB -0.543 31.100 31.823 -0.300 0.000 1.136 168 V HN 0.697 nan 8.190 nan 0.000 0.456 169 Y N 3.054 122.953 120.300 -0.668 0.000 2.620 169 Y HA 0.363 4.913 4.550 -0.000 0.000 0.330 169 Y C 0.103 176.020 175.900 0.028 0.000 1.186 169 Y CA 0.419 58.404 58.100 -0.191 0.000 1.467 169 Y CB 1.173 39.696 38.460 0.106 0.000 1.262 169 Y HN 0.384 nan 8.280 nan 0.000 0.550 170 V N 7.481 127.227 119.914 -0.279 0.000 2.419 170 V HA 0.272 4.392 4.120 0.000 0.000 0.287 170 V C -1.413 174.666 176.094 -0.026 0.000 1.017 170 V CA -0.567 61.778 62.300 0.076 0.000 0.844 170 V CB 1.383 33.175 31.823 -0.051 0.000 1.011 170 V HN 0.866 nan 8.190 nan 0.000 0.429 171 D N 9.231 129.816 120.400 0.309 0.000 2.514 171 D HA 0.444 5.084 4.640 0.000 0.000 0.267 171 D C -2.297 173.835 176.300 -0.280 0.000 1.165 171 D CA -1.819 52.302 54.000 0.202 0.000 0.958 171 D CB 1.532 42.627 40.800 0.491 0.000 0.992 171 D HN 0.472 nan 8.370 nan 0.000 0.506 172 P HA 0.309 nan 4.420 nan 0.000 0.274 172 P C -2.706 174.168 177.300 -0.711 0.000 1.256 172 P CA -1.568 60.727 63.100 -1.340 0.000 0.795 172 P CB -0.125 30.734 31.700 -1.401 0.000 1.038 173 P HA 0.011 nan 4.420 nan 0.000 0.264 173 P C -0.513 176.616 177.300 -0.285 0.000 1.193 173 P CA 0.599 63.448 63.100 -0.418 0.000 0.763 173 P CB -0.307 31.102 31.700 -0.486 0.000 0.810 174 Y N 3.099 123.267 120.300 -0.220 0.000 2.587 174 Y HA 0.022 4.572 4.550 -0.000 0.000 0.344 174 Y C 1.807 177.664 175.900 -0.071 0.000 1.061 174 Y CA -0.633 57.382 58.100 -0.141 0.000 1.370 174 Y CB -0.441 37.956 38.460 -0.104 0.000 1.163 174 Y HN 0.420 nan 8.280 nan 0.000 0.527 175 L N 4.531 125.852 121.223 0.163 0.000 2.021 175 L HA -0.223 4.117 4.340 0.000 0.000 0.215 175 L C 1.568 178.533 176.870 0.158 0.000 1.074 175 L CA 1.687 56.667 54.840 0.234 0.000 0.760 175 L CB -0.010 42.198 42.059 0.248 0.000 0.889 175 L HN 0.730 nan 8.230 nan 0.000 0.433 176 I N -2.445 118.203 120.570 0.129 0.000 3.771 176 I HA 0.212 4.382 4.170 0.000 0.000 0.327 176 I C -0.786 175.416 176.117 0.141 0.000 1.435 176 I CA -0.200 61.176 61.300 0.127 0.000 1.259 176 I CB -0.233 37.841 38.000 0.124 0.000 1.292 176 I HN -0.023 nan 8.210 nan 0.000 0.429 177 T N 1.021 115.637 114.554 0.103 0.000 2.894 177 T HA 0.424 4.774 4.350 0.000 0.000 0.309 177 T C -0.227 174.457 174.700 -0.028 0.000 1.208 177 T CA -0.572 61.553 62.100 0.042 0.000 1.016 177 T CB 2.467 71.338 68.868 0.005 0.000 1.192 177 T HN 0.177 nan 8.240 nan 0.000 0.491 178 V N -0.223 119.659 119.914 -0.053 0.000 2.686 178 V HA 0.987 5.107 4.120 0.000 0.000 0.295 178 V C -0.087 175.864 176.094 -0.238 0.000 1.057 178 V CA -0.526 61.711 62.300 -0.106 0.000 1.012 178 V CB 0.367 32.160 31.823 -0.051 0.000 1.006 178 V HN 1.557 nan 8.190 nan 0.000 0.477 179 A N 2.449 125.071 122.820 -0.330 0.000 2.544 179 A HA 0.357 4.677 4.320 0.000 0.000 0.300 179 A C 0.163 177.396 177.584 -0.585 0.000 0.963 179 A CA 0.137 51.837 52.037 -0.563 0.000 0.771 179 A CB 0.140 18.537 19.000 -1.005 0.000 1.125 179 A HN 1.091 nan 8.150 nan 0.000 0.377 180 D N 0.719 120.840 120.400 -0.466 0.000 2.191 180 D HA -0.298 4.342 4.640 0.000 0.000 0.190 180 D C 1.334 177.435 176.300 -0.331 0.000 1.007 180 D CA 3.228 57.035 54.000 -0.320 0.000 0.865 180 D CB -0.308 40.368 40.800 -0.207 0.000 0.929 180 D HN 0.880 nan 8.370 nan 0.000 0.447 181 Y N -1.094 119.079 120.300 -0.212 0.000 2.639 181 Y HA 0.174 4.724 4.550 0.000 0.000 0.297 181 Y C 1.558 177.381 175.900 -0.129 0.000 1.151 181 Y CA 0.377 58.356 58.100 -0.202 0.000 1.335 181 Y CB -0.929 37.554 38.460 0.038 0.000 0.994 181 Y HN -0.063 nan 8.280 nan 0.000 0.548 182 N N 1.897 120.485 118.700 -0.187 0.000 2.571 182 N HA -0.109 4.631 4.740 0.000 0.000 0.189 182 N C 1.345 176.877 175.510 0.037 0.000 1.154 182 N CA 1.070 54.103 53.050 -0.029 0.000 0.907 182 N CB -0.091 38.336 38.487 -0.100 0.000 0.977 182 N HN 0.748 nan 8.380 nan 0.000 0.449 183 K N -0.622 119.708 120.400 -0.118 0.000 2.486 183 K HA 0.036 4.356 4.320 0.000 0.000 0.194 183 K C 1.145 177.757 176.600 0.021 0.000 1.033 183 K CA 0.604 56.817 56.287 -0.122 0.000 1.004 183 K CB -0.124 32.202 32.500 -0.291 0.000 0.798 183 K HN 0.127 nan 8.250 nan 0.000 0.495 184 F N -0.122 119.961 119.950 0.221 0.000 2.656 184 F HA 0.211 4.738 4.527 0.000 0.000 0.291 184 F C 1.157 177.204 175.800 0.412 0.000 1.122 184 F CA -1.013 57.148 58.000 0.268 0.000 1.427 184 F CB 0.341 39.507 39.000 0.276 0.000 1.125 184 F HN 0.051 nan 8.300 nan 0.000 0.583 185 W N 1.912 123.375 121.300 0.270 0.000 2.283 185 W HA 0.365 5.025 4.660 0.000 0.000 0.341 185 W C 0.020 176.622 176.519 0.138 0.000 1.206 185 W CA -0.252 57.212 57.345 0.198 0.000 1.294 185 W CB 1.422 30.976 29.460 0.157 0.000 1.154 185 W HN -0.198 nan 8.180 nan 0.000 0.613 186 S N 0.344 116.010 115.700 -0.056 0.000 2.570 186 S HA 0.181 4.651 4.470 0.000 0.000 0.270 186 S C 0.158 174.590 174.600 -0.281 0.000 1.149 186 S CA -0.879 57.265 58.200 -0.094 0.000 0.837 186 S CB 2.025 65.189 63.200 -0.060 0.000 1.124 186 S HN 0.645 nan 8.310 nan 0.000 0.465 187 E N 1.059 121.181 120.200 -0.129 0.000 2.130 187 E HA -0.209 4.141 4.350 0.000 0.000 0.196 187 E C 0.737 177.218 176.600 -0.197 0.000 0.998 187 E CA 1.683 58.006 56.400 -0.128 0.000 0.806 187 E CB -0.279 29.390 29.700 -0.051 0.000 0.738 187 E HN 0.646 nan 8.360 nan 0.000 0.459 188 D N 1.181 121.476 120.400 -0.174 0.000 2.092 188 D HA -0.181 4.459 4.640 0.000 0.000 0.193 188 D C 1.886 178.041 176.300 -0.241 0.000 0.994 188 D CA 1.002 54.907 54.000 -0.159 0.000 0.828 188 D CB -0.199 40.539 40.800 -0.103 0.000 0.963 188 D HN 0.195 nan 8.370 nan 0.000 0.450 189 E N 1.008 120.971 120.200 -0.395 0.000 2.086 189 E HA -0.203 4.147 4.350 0.000 0.000 0.200 189 E C 2.014 178.245 176.600 -0.614 0.000 1.012 189 E CA 0.734 56.799 56.400 -0.559 0.000 0.812 189 E CB -0.218 28.771 29.700 -1.185 0.000 0.743 189 E HN 0.361 nan 8.360 nan 0.000 0.453 190 E N 1.015 120.806 120.200 -0.682 0.000 2.048 190 E HA -0.216 4.134 4.350 0.000 0.000 0.202 190 E C 2.002 178.444 176.600 -0.263 0.000 1.021 190 E CA 0.959 57.179 56.400 -0.301 0.000 0.825 190 E CB -0.251 29.362 29.700 -0.146 0.000 0.756 190 E HN 0.129 nan 8.360 nan 0.000 0.454 191 K N 1.103 121.367 120.400 -0.226 0.000 1.977 191 K HA -0.220 4.100 4.320 0.000 0.000 0.218 191 K C 1.661 178.154 176.600 -0.178 0.000 1.051 191 K CA 2.238 58.410 56.287 -0.191 0.000 0.953 191 K CB -0.552 31.873 32.500 -0.125 0.000 0.727 191 K HN -0.035 nan 8.250 nan 0.000 0.445 192 D N 1.201 121.535 120.400 -0.111 0.000 2.177 192 D HA -0.251 4.389 4.640 0.000 0.000 0.189 192 D C 1.889 178.170 176.300 -0.031 0.000 1.002 192 D CA 1.779 55.767 54.000 -0.020 0.000 0.845 192 D CB -0.541 40.310 40.800 0.086 0.000 0.960 192 D HN 0.220 nan 8.370 nan 0.000 0.447 193 L N 0.586 121.759 121.223 -0.084 0.000 1.991 193 L HA -0.241 4.099 4.340 0.000 0.000 0.221 193 L C 2.093 178.784 176.870 -0.298 0.000 1.079 193 L CA 1.757 56.450 54.840 -0.244 0.000 0.778 193 L CB -0.844 40.998 42.059 -0.362 0.000 0.893 193 L HN 0.178 nan 8.230 nan 0.000 0.437 194 L N -0.541 120.408 121.223 -0.456 0.000 1.990 194 L HA -0.302 4.038 4.340 0.000 0.000 0.213 194 L C 2.308 179.001 176.870 -0.295 0.000 1.072 194 L CA 2.193 56.578 54.840 -0.760 0.000 0.755 194 L CB -1.098 40.244 42.059 -1.195 0.000 0.889 194 L HN 0.500 nan 8.230 nan 0.000 0.432 195 N N 0.260 118.862 118.700 -0.164 0.000 2.007 195 N HA -0.266 4.474 4.740 0.000 0.000 0.197 195 N C 1.833 177.373 175.510 0.050 0.000 1.050 195 N CA 1.315 54.369 53.050 0.006 0.000 0.856 195 N CB -0.403 38.084 38.487 0.001 0.000 1.050 195 N HN 0.155 nan 8.380 nan 0.000 0.423 196 L N 1.410 122.642 121.223 0.015 0.000 2.211 196 L HA -0.171 4.169 4.340 0.000 0.000 0.216 196 L C 1.660 178.547 176.870 0.029 0.000 1.092 196 L CA 1.472 56.337 54.840 0.041 0.000 0.767 196 L CB -0.424 41.679 42.059 0.073 0.000 0.894 196 L HN 0.243 nan 8.230 nan 0.000 0.437 197 L N -1.279 119.939 121.223 -0.009 0.000 2.084 197 L HA -0.075 4.265 4.340 0.000 0.000 0.202 197 L C 2.299 179.391 176.870 0.370 0.000 1.074 197 L CA 1.066 55.912 54.840 0.009 0.000 0.757 197 L CB -0.739 41.178 42.059 -0.237 0.000 0.918 197 L HN 0.178 nan 8.230 nan 0.000 0.444 198 D N -0.453 120.226 120.400 0.466 0.000 2.149 198 D HA -0.251 4.389 4.640 0.000 0.000 0.194 198 D C 2.284 178.770 176.300 0.310 0.000 1.001 198 D CA 1.869 56.171 54.000 0.504 0.000 0.849 198 D CB -0.089 40.985 40.800 0.457 0.000 0.939 198 D HN 0.193 nan 8.370 nan 0.000 0.449 199 S N -0.014 115.817 115.700 0.218 0.000 2.370 199 S HA -0.121 4.349 4.470 0.000 0.000 0.226 199 S C 2.154 176.841 174.600 0.145 0.000 1.033 199 S CA 0.705 58.993 58.200 0.148 0.000 1.011 199 S CB -0.220 63.044 63.200 0.106 0.000 0.852 199 S HN 0.225 nan 8.310 nan 0.000 0.457 200 L N 1.916 123.245 121.223 0.177 0.000 2.201 200 L HA -0.055 4.285 4.340 0.000 0.000 0.212 200 L C 2.660 179.627 176.870 0.160 0.000 1.105 200 L CA 1.197 56.135 54.840 0.164 0.000 0.775 200 L CB -0.773 41.404 42.059 0.197 0.000 0.913 200 L HN 0.498 nan 8.230 nan 0.000 0.440 201 N N 0.374 119.196 118.700 0.204 0.000 2.244 201 N HA -0.198 4.542 4.740 0.000 0.000 0.183 201 N C 1.107 176.675 175.510 0.096 0.000 1.016 201 N CA 1.166 54.287 53.050 0.119 0.000 0.866 201 N CB -0.001 38.606 38.487 0.200 0.000 0.980 201 N HN 0.312 nan 8.380 nan 0.000 0.430 202 D N 0.358 120.825 120.400 0.112 0.000 2.378 202 D HA -0.020 4.620 4.640 0.000 0.000 0.227 202 D C 0.593 176.929 176.300 0.060 0.000 1.012 202 D CA 0.451 54.498 54.000 0.078 0.000 0.905 202 D CB 0.164 41.013 40.800 0.082 0.000 0.895 202 D HN 0.419 nan 8.370 nan 0.000 0.532 203 R N -1.097 119.441 120.500 0.062 0.000 2.596 203 R HA 0.266 4.606 4.340 0.000 0.000 0.369 203 R C 1.260 177.587 176.300 0.046 0.000 1.042 203 R CA 0.233 56.363 56.100 0.051 0.000 1.120 203 R CB 1.100 31.433 30.300 0.054 0.000 1.353 203 R HN 0.014 nan 8.270 nan 0.000 0.564 204 G N 1.559 110.384 108.800 0.042 0.000 2.304 204 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 204 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 204 G C 0.373 175.297 174.900 0.041 0.000 1.014 204 G CA -0.071 45.051 45.100 0.037 0.000 0.619 204 G HN 0.294 nan 8.290 nan 0.000 0.525 205 I N 2.257 122.857 120.570 0.049 0.000 2.792 205 I HA 0.077 4.247 4.170 0.000 0.000 0.284 205 I C 1.093 177.224 176.117 0.023 0.000 1.166 205 I CA 0.527 61.859 61.300 0.053 0.000 1.375 205 I CB 0.276 38.313 38.000 0.062 0.000 1.421 205 I HN 0.120 nan 8.210 nan 0.000 0.544 206 K N 7.057 127.474 120.400 0.029 0.000 2.107 206 K HA 0.604 4.924 4.320 0.000 0.000 0.251 206 K C -0.461 176.062 176.600 -0.128 0.000 1.012 206 K CA -0.223 56.040 56.287 -0.039 0.000 0.920 206 K CB 1.080 33.666 32.500 0.143 0.000 1.033 206 K HN 0.505 nan 8.250 nan 0.000 0.478 207 F N -2.771 117.023 119.950 -0.260 0.000 2.711 207 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 207 F C -0.593 174.905 175.800 -0.503 0.000 1.141 207 F CA -1.302 56.251 58.000 -0.744 0.000 0.941 207 F CB 1.268 39.975 39.000 -0.489 0.000 1.349 207 F HN 0.498 nan 8.300 nan 0.000 0.464 208 G N 0.728 109.425 108.800 -0.171 0.000 2.482 208 G HA2 0.552 4.512 3.960 0.000 0.000 0.317 208 G HA3 0.552 4.512 3.960 0.000 0.000 0.317 208 G C -2.337 172.583 174.900 0.034 0.000 1.241 208 G CA -0.846 44.494 45.100 0.400 0.000 0.967 208 G HN 0.902 nan 8.290 nan 0.000 0.482 209 Q N 0.028 119.842 119.800 0.024 0.000 2.280 209 Q HA 0.581 4.921 4.340 0.000 0.000 0.259 209 Q C -1.223 174.829 176.000 0.086 0.000 0.964 209 Q CA -0.574 55.164 55.803 -0.109 0.000 0.844 209 Q CB 1.908 30.587 28.738 -0.098 0.000 1.334 209 Q HN 0.651 nan 8.270 nan 0.000 0.423 210 S N 4.047 119.792 115.700 0.074 0.000 2.537 210 S HA 0.885 5.355 4.470 0.000 0.000 0.301 210 S C -0.975 173.657 174.600 0.054 0.000 1.092 210 S CA -0.217 58.119 58.200 0.227 0.000 1.048 210 S CB 0.790 64.258 63.200 0.447 0.000 1.053 210 S HN 0.749 nan 8.310 nan 0.000 0.501 211 N N 0.117 118.722 118.700 -0.158 0.000 3.413 211 N HA 0.257 4.997 4.740 0.000 0.000 0.273 211 N C -2.044 173.070 175.510 -0.659 0.000 1.458 211 N CA -0.226 52.357 53.050 -0.779 0.000 0.860 211 N CB 1.387 39.635 38.487 -0.399 0.000 1.556 211 N HN 0.643 nan 8.380 nan 0.000 0.475 212 V N 0.441 119.924 119.914 -0.717 0.000 2.540 212 V HA 0.553 4.673 4.120 0.000 0.000 0.302 212 V C 0.968 176.986 176.094 -0.127 0.000 1.035 212 V CA -0.611 61.517 62.300 -0.287 0.000 0.873 212 V CB 1.422 33.115 31.823 -0.216 0.000 0.992 212 V HN 0.649 nan 8.190 nan 0.000 0.428 213 L N 2.451 123.668 121.223 -0.010 0.000 2.249 213 L HA 0.348 4.688 4.340 0.000 0.000 0.207 213 L C 0.872 177.779 176.870 0.062 0.000 1.090 213 L CA 0.902 55.765 54.840 0.039 0.000 0.802 213 L CB 0.091 42.201 42.059 0.084 0.000 0.947 213 L HN 0.996 nan 8.230 nan 0.000 0.453 214 E N -1.046 119.204 120.200 0.083 0.000 2.343 214 E HA 0.425 4.775 4.350 0.000 0.000 0.286 214 E C -1.148 175.551 176.600 0.164 0.000 0.915 214 E CA -0.785 55.677 56.400 0.104 0.000 0.784 214 E CB 1.387 31.134 29.700 0.080 0.000 1.251 214 E HN 0.071 nan 8.360 nan 0.000 0.407 215 H N 1.697 120.795 119.070 0.047 0.000 3.042 215 H HA 0.285 4.841 4.556 0.000 0.000 0.345 215 H C -1.138 174.262 175.328 0.119 0.000 1.052 215 H CA -0.277 55.795 56.048 0.040 0.000 1.311 215 H CB 0.974 30.719 29.762 -0.029 0.000 1.810 215 H HN 0.767 nan 8.280 nan 0.000 0.505 216 H N 4.097 122.910 119.070 -0.428 0.000 2.702 216 H HA -0.262 4.294 4.556 0.000 0.000 0.328 216 H C 1.349 176.611 175.328 -0.109 0.000 1.111 216 H CA 0.845 56.712 56.048 -0.301 0.000 1.109 216 H CB -0.859 28.677 29.762 -0.378 0.000 1.606 216 H HN 1.208 nan 8.280 nan 0.000 0.399 217 G N 0.478 109.299 108.800 0.035 0.000 4.148 217 G HA2 -0.402 3.558 3.960 0.000 0.000 0.221 217 G HA3 -0.402 3.558 3.960 0.000 0.000 0.221 217 G C 0.575 175.503 174.900 0.047 0.000 1.373 217 G CA 0.782 45.899 45.100 0.027 0.000 0.940 217 G HN 0.496 nan 8.290 nan 0.000 0.610 218 K N 2.129 122.569 120.400 0.066 0.000 2.187 218 K HA 0.480 4.800 4.320 0.000 0.000 0.247 218 K C 0.365 177.014 176.600 0.081 0.000 1.019 218 K CA 1.024 57.355 56.287 0.073 0.000 0.893 218 K CB 0.277 32.829 32.500 0.087 0.000 1.025 218 K HN 0.814 nan 8.250 nan 0.000 0.500 219 E N -0.106 120.138 120.200 0.073 0.000 2.392 219 E HA 0.153 4.503 4.350 0.000 0.000 0.279 219 E C -1.196 175.443 176.600 0.065 0.000 0.964 219 E CA -0.981 55.461 56.400 0.071 0.000 0.777 219 E CB 0.828 30.564 29.700 0.060 0.000 1.249 219 E HN 0.218 nan 8.360 nan 0.000 0.449 220 N N 1.754 120.491 118.700 0.061 0.000 3.034 220 N HA 0.085 4.825 4.740 0.000 0.000 0.265 220 N C -0.020 175.528 175.510 0.063 0.000 1.166 220 N CA 0.255 53.341 53.050 0.059 0.000 1.081 220 N CB 0.387 38.903 38.487 0.048 0.000 1.378 220 N HN 0.579 nan 8.380 nan 0.000 0.520 221 T N 2.235 116.824 114.554 0.058 0.000 2.450 221 T HA -0.241 4.109 4.350 0.000 0.000 0.250 221 T C 1.861 176.602 174.700 0.070 0.000 1.264 221 T CA 1.276 63.410 62.100 0.057 0.000 1.191 221 T CB -0.346 68.550 68.868 0.047 0.000 0.862 221 T HN 0.361 nan 8.240 nan 0.000 0.411 222 L N 0.804 122.064 121.223 0.063 0.000 2.137 222 L HA -0.063 4.277 4.340 0.000 0.000 0.213 222 L C 2.172 179.113 176.870 0.119 0.000 1.085 222 L CA 1.535 56.418 54.840 0.072 0.000 0.760 222 L CB -0.820 41.261 42.059 0.037 0.000 0.893 222 L HN 0.358 nan 8.230 nan 0.000 0.434 223 L N -1.308 119.982 121.223 0.112 0.000 2.162 223 L HA -0.157 4.183 4.340 0.000 0.000 0.205 223 L C 2.511 179.510 176.870 0.216 0.000 1.086 223 L CA 1.075 56.023 54.840 0.180 0.000 0.778 223 L CB -0.310 41.814 42.059 0.107 0.000 0.928 223 L HN 0.229 nan 8.230 nan 0.000 0.446 224 K N 0.812 121.293 120.400 0.135 0.000 2.113 224 K HA -0.248 4.072 4.320 0.000 0.000 0.208 224 K C 1.734 178.400 176.600 0.110 0.000 1.047 224 K CA 2.021 58.374 56.287 0.111 0.000 0.928 224 K CB -0.121 32.428 32.500 0.081 0.000 0.716 224 K HN 0.490 nan 8.250 nan 0.000 0.446 225 E N -1.403 118.871 120.200 0.123 0.000 2.016 225 E HA -0.167 4.183 4.350 0.000 0.000 0.190 225 E C 1.824 178.500 176.600 0.127 0.000 0.985 225 E CA 1.082 57.542 56.400 0.100 0.000 0.802 225 E CB -0.488 29.270 29.700 0.097 0.000 0.762 225 E HN 0.451 nan 8.360 nan 0.000 0.448 226 W N 2.566 123.883 121.300 0.027 0.000 2.313 226 W HA -0.280 4.380 4.660 -0.000 0.000 0.293 226 W C 2.457 179.033 176.519 0.095 0.000 1.216 226 W CA 2.455 59.832 57.345 0.054 0.000 1.223 226 W CB -0.181 29.320 29.460 0.068 0.000 1.138 226 W HN 0.070 nan 8.180 nan 0.000 0.535 227 S N -0.120 115.627 115.700 0.079 0.000 2.383 227 S HA -0.217 4.253 4.470 0.000 0.000 0.227 227 S C 1.708 176.211 174.600 -0.161 0.000 1.026 227 S CA 1.411 59.574 58.200 -0.063 0.000 0.981 227 S CB -0.705 62.524 63.200 0.049 0.000 0.818 227 S HN 0.391 nan 8.310 nan 0.000 0.472 228 K N 1.801 122.124 120.400 -0.128 0.000 2.107 228 K HA -0.178 4.142 4.320 0.000 0.000 0.211 228 K C 2.069 178.511 176.600 -0.263 0.000 1.049 228 K CA 1.913 58.109 56.287 -0.152 0.000 0.927 228 K CB -0.326 32.111 32.500 -0.106 0.000 0.714 228 K HN 0.453 nan 8.250 nan 0.000 0.452 229 K N -0.509 119.648 120.400 -0.406 0.000 2.362 229 K HA -0.136 4.184 4.320 0.000 0.000 0.202 229 K C 0.234 176.329 176.600 -0.841 0.000 1.045 229 K CA 1.182 57.074 56.287 -0.658 0.000 0.936 229 K CB -0.124 31.824 32.500 -0.920 0.000 0.747 229 K HN 0.188 nan 8.250 nan 0.000 0.467 230 Y N -0.529 119.514 120.300 -0.429 0.000 2.698 230 Y HA 0.245 4.795 4.550 -0.000 0.000 0.332 230 Y C -0.120 175.503 175.900 -0.461 0.000 1.119 230 Y CA -1.826 55.997 58.100 -0.462 0.000 1.109 230 Y CB 0.740 38.873 38.460 -0.545 0.000 1.308 230 Y HN -0.223 nan 8.280 nan 0.000 0.499 231 N N 0.484 118.922 118.700 -0.436 0.000 2.482 231 N HA 0.455 5.195 4.740 0.000 0.000 0.260 231 N C -1.259 173.932 175.510 -0.532 0.000 1.236 231 N CA -0.421 52.257 53.050 -0.620 0.000 0.938 231 N CB 0.981 38.717 38.487 -1.253 0.000 1.128 231 N HN 0.455 nan 8.380 nan 0.000 0.448 232 V N -1.908 117.801 119.914 -0.342 0.000 2.733 232 V HA 0.603 4.723 4.120 0.000 0.000 0.306 232 V C -0.661 175.293 176.094 -0.233 0.000 1.084 232 V CA -0.967 61.178 62.300 -0.260 0.000 0.905 232 V CB 2.035 33.714 31.823 -0.240 0.000 1.010 232 V HN 0.435 nan 8.190 nan 0.000 0.424 233 K N 2.167 122.478 120.400 -0.149 0.000 2.203 233 K HA 0.571 4.891 4.320 0.000 0.000 0.251 233 K C -1.282 175.188 176.600 -0.217 0.000 0.944 233 K CA -0.558 55.682 56.287 -0.079 0.000 0.829 233 K CB 1.452 34.016 32.500 0.106 0.000 1.125 233 K HN 0.998 nan 8.250 nan 0.000 0.430 234 H N 4.213 123.359 119.070 0.126 0.000 2.539 234 H HA 0.365 4.921 4.556 0.000 0.000 0.332 234 H C -0.369 175.027 175.328 0.114 0.000 1.031 234 H CA -0.602 55.511 56.048 0.108 0.000 1.206 234 H CB 0.982 30.792 29.762 0.079 0.000 1.446 234 H HN 0.255 nan 8.280 nan 0.000 0.496 255 V N 0.096 120.067 119.914 0.096 0.000 2.925 255 V HA 0.634 4.754 4.120 0.000 0.000 0.311 255 V C -1.256 174.929 176.094 0.152 0.000 1.104 255 V CA -0.940 61.397 62.300 0.062 0.000 0.954 255 V CB 2.179 33.978 31.823 -0.041 0.000 1.022 255 V HN 0.631 nan 8.190 nan 0.000 0.427 256 Y N 4.631 124.960 120.300 0.048 0.000 2.402 256 Y HA 0.688 5.238 4.550 0.000 0.000 0.332 256 Y C -0.303 175.701 175.900 0.173 0.000 0.960 256 Y CA -1.757 56.427 58.100 0.139 0.000 1.228 256 Y CB 1.124 39.698 38.460 0.191 0.000 1.120 256 Y HN 0.703 nan 8.280 nan 0.000 0.491 257 I N 9.393 129.851 120.570 -0.188 0.000 2.282 257 I HA 0.182 4.352 4.170 0.000 0.000 0.290 257 I C -0.701 175.216 176.117 -0.333 0.000 1.090 257 I CA -0.387 60.774 61.300 -0.231 0.000 1.231 257 I CB -0.402 37.562 38.000 -0.060 0.000 1.434 257 I HN 0.482 nan 8.210 nan 0.000 0.487 258 F N 5.645 125.210 119.950 -0.642 0.000 2.507 258 F HA 0.671 5.198 4.527 -0.000 0.000 0.327 258 F C -0.146 175.360 175.800 -0.489 0.000 1.068 258 F CA -0.885 56.765 58.000 -0.583 0.000 0.965 258 F CB 0.868 39.515 39.000 -0.588 0.000 1.192 258 F HN 0.370 nan 8.300 nan 0.000 0.476 259 N N 0.000 118.335 118.700 -0.608 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 52.726 53.050 -0.539 0.000 0.885 259 N CB 0.000 37.922 38.487 -0.941 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667