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_B 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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 L N 1.916 122.985 121.223 -0.257 0.000 2.410 2 L HA 0.510 4.853 4.340 0.003 0.000 0.273 2 L C 0.444 177.209 176.870 -0.174 0.000 1.144 2 L CA -0.073 54.595 54.840 -0.285 0.000 0.863 2 L CB 0.318 42.091 42.059 -0.477 0.000 1.140 2 L HN 0.744 nan 8.230 nan 0.000 0.463 3 G N 2.045 110.820 108.800 -0.042 0.000 2.525 3 G HA2 0.413 4.375 3.960 0.003 0.000 0.287 3 G HA3 0.413 4.375 3.960 0.003 0.000 0.287 3 G C 0.654 175.605 174.900 0.085 0.000 1.350 3 G CA 0.221 45.338 45.100 0.028 0.000 1.039 3 G HN 0.797 nan 8.290 nan 0.000 0.513 4 A N -0.983 121.892 122.820 0.092 0.000 1.984 4 A HA 0.453 4.775 4.320 0.003 0.000 0.214 4 A C 1.031 178.724 177.584 0.182 0.000 1.173 4 A CA 1.271 53.385 52.037 0.128 0.000 0.673 4 A CB -0.466 18.537 19.000 0.006 0.000 0.830 4 A HN 1.026 nan 8.150 nan 0.000 0.453 5 I N -5.418 115.256 120.570 0.173 0.000 2.913 5 I HA 0.715 4.888 4.170 0.003 0.000 0.302 5 I C -0.182 176.077 176.117 0.238 0.000 1.246 5 I CA -1.350 60.082 61.300 0.219 0.000 1.010 5 I CB 1.851 39.913 38.000 0.103 0.000 1.259 5 I HN 0.018 nan 8.210 nan 0.000 0.434 6 A N 3.656 126.626 122.820 0.251 0.000 2.545 6 A HA 0.307 4.629 4.320 0.003 0.000 0.253 6 A C -1.283 176.452 177.584 0.252 0.000 1.074 6 A CA 0.832 52.988 52.037 0.198 0.000 0.760 6 A CB -0.515 18.570 19.000 0.142 0.000 1.005 6 A HN 0.637 nan 8.150 nan 0.000 0.506 7 Y N 1.480 121.814 120.300 0.057 0.000 2.354 7 Y HA 0.290 4.842 4.550 0.004 0.000 0.330 7 Y C 0.560 176.495 175.900 0.060 0.000 1.011 7 Y CA -0.262 57.874 58.100 0.060 0.000 1.099 7 Y CB 1.782 40.273 38.460 0.052 0.000 1.179 7 Y HN 0.679 nan 8.280 nan 0.000 0.442 8 T N 4.557 119.040 114.554 -0.117 0.000 2.778 8 T HA 0.295 4.647 4.350 0.003 0.000 0.282 8 T C 0.863 175.604 174.700 0.067 0.000 0.983 8 T CA 1.930 64.000 62.100 -0.049 0.000 1.193 8 T CB -0.472 68.321 68.868 -0.126 0.000 0.938 8 T HN 1.138 nan 8.240 nan 0.000 0.523 9 G N 3.648 112.467 108.800 0.033 0.000 2.171 9 G HA2 -0.264 3.698 3.960 0.003 0.000 0.238 9 G HA3 -0.264 3.698 3.960 0.003 0.000 0.238 9 G C 0.131 175.077 174.900 0.076 0.000 1.039 9 G CA -0.085 45.025 45.100 0.016 0.000 0.759 9 G HN 1.015 nan 8.290 nan 0.000 0.501 10 N N -0.787 117.978 118.700 0.109 0.000 2.235 10 N HA 0.438 5.180 4.740 0.003 0.000 0.231 10 N C 0.708 176.258 175.510 0.065 0.000 1.330 10 N CA 0.065 53.181 53.050 0.109 0.000 0.898 10 N CB 0.492 39.043 38.487 0.107 0.000 1.151 10 N HN -0.003 nan 8.380 nan 0.000 0.472 11 K N -0.458 119.966 120.400 0.040 0.000 2.646 11 K HA 0.119 4.441 4.320 0.003 0.000 0.206 11 K C 0.376 176.986 176.600 0.017 0.000 1.069 11 K CA -0.006 56.303 56.287 0.036 0.000 1.067 11 K CB 0.264 32.770 32.500 0.011 0.000 0.807 11 K HN 0.614 nan 8.250 nan 0.000 0.482 12 Q N 0.004 119.813 119.800 0.016 0.000 2.364 12 Q HA -0.119 4.223 4.340 0.003 0.000 0.209 12 Q C 1.526 177.526 176.000 0.000 0.000 0.977 12 Q CA 1.738 57.541 55.803 -0.001 0.000 0.885 12 Q CB 0.134 28.871 28.738 -0.002 0.000 0.941 12 Q HN 0.289 nan 8.270 nan 0.000 0.464 13 S N -0.461 115.248 115.700 0.015 0.000 2.510 13 S HA 0.018 4.490 4.470 0.003 0.000 0.230 13 S C 1.775 176.386 174.600 0.018 0.000 1.066 13 S CA -0.031 58.178 58.200 0.015 0.000 0.941 13 S CB -0.218 62.996 63.200 0.024 0.000 0.829 13 S HN 0.096 nan 8.310 nan 0.000 0.530 14 L N 1.753 122.997 121.223 0.036 0.000 2.109 14 L HA 0.150 4.492 4.340 0.003 0.000 0.207 14 L C 2.310 179.185 176.870 0.008 0.000 1.086 14 L CA 0.758 55.621 54.840 0.039 0.000 0.760 14 L CB -1.261 40.850 42.059 0.087 0.000 0.910 14 L HN 0.239 nan 8.230 nan 0.000 0.437 15 L N 0.404 121.637 121.223 0.016 0.000 2.064 15 L HA -0.273 4.069 4.340 0.003 0.000 0.234 15 L C -0.346 176.497 176.870 -0.044 0.000 1.103 15 L CA 2.633 57.480 54.840 0.012 0.000 0.824 15 L CB -1.930 40.137 42.059 0.013 0.000 0.919 15 L HN 0.168 nan 8.230 nan 0.000 0.447 16 P HA -0.218 nan 4.420 nan 0.000 0.216 16 P C 1.581 178.788 177.300 -0.154 0.000 1.167 16 P CA 2.061 65.113 63.100 -0.079 0.000 0.914 16 P CB -0.133 31.535 31.700 -0.053 0.000 0.793 17 E N -0.603 119.520 120.200 -0.128 0.000 2.048 17 E HA -0.209 4.143 4.350 0.003 0.000 0.202 17 E C 2.074 178.488 176.600 -0.311 0.000 1.021 17 E CA 1.404 57.708 56.400 -0.159 0.000 0.825 17 E CB -0.870 28.801 29.700 -0.048 0.000 0.756 17 E HN 0.215 nan 8.360 nan 0.000 0.454 18 L N 0.586 121.602 121.223 -0.345 0.000 2.051 18 L HA -0.252 4.090 4.340 0.003 0.000 0.214 18 L C 2.468 178.423 176.870 -1.525 0.000 1.076 18 L CA 1.567 55.947 54.840 -0.768 0.000 0.758 18 L CB -0.619 41.211 42.059 -0.383 0.000 0.890 18 L HN 0.076 nan 8.230 nan 0.000 0.433 19 K N -0.016 119.814 120.400 -0.950 0.000 2.280 19 K HA -0.124 4.198 4.320 0.003 0.000 0.202 19 K C 2.252 178.514 176.600 -0.563 0.000 1.047 19 K CA 1.378 57.236 56.287 -0.715 0.000 0.942 19 K CB -0.157 32.287 32.500 -0.094 0.000 0.739 19 K HN 0.328 nan 8.250 nan 0.000 0.457 20 S N 0.247 115.600 115.700 -0.578 0.000 2.515 20 S HA -0.105 4.367 4.470 0.003 0.000 0.231 20 S C 1.044 175.226 174.600 -0.697 0.000 0.987 20 S CA 0.590 58.466 58.200 -0.541 0.000 0.936 20 S CB -0.056 62.812 63.200 -0.552 0.000 0.766 20 S HN 0.307 nan 8.310 nan 0.000 0.528 21 H N -0.216 118.516 119.070 -0.563 0.000 2.581 21 H HA 0.386 4.944 4.556 0.003 0.000 0.275 21 H C -0.903 174.198 175.328 -0.378 0.000 1.126 21 H CA -0.535 55.199 56.048 -0.523 0.000 1.097 21 H CB -0.049 29.369 29.762 -0.574 0.000 1.626 21 H HN 0.354 nan 8.280 nan 0.000 0.565 22 F N 2.652 122.477 119.950 -0.208 0.000 2.399 22 F HA 0.417 4.946 4.527 0.004 0.000 0.328 22 F C -1.320 174.312 175.800 -0.279 0.000 1.084 22 F CA -2.745 55.021 58.000 -0.390 0.000 1.053 22 F CB 0.527 39.249 39.000 -0.463 0.000 1.209 22 F HN 0.007 nan 8.300 nan 0.000 0.502 23 P HA 0.377 nan 4.420 nan 0.000 0.325 23 P C -1.436 175.931 177.300 0.110 0.000 1.298 23 P CA -0.720 62.390 63.100 0.018 0.000 0.771 23 P CB 1.484 33.233 31.700 0.083 0.000 1.389 24 K N -0.533 119.943 120.400 0.126 0.000 2.148 24 K HA 0.538 4.860 4.320 0.003 0.000 0.239 24 K C -1.053 175.687 176.600 0.233 0.000 1.018 24 K CA -0.510 55.824 56.287 0.078 0.000 0.923 24 K CB 0.538 33.040 32.500 0.003 0.000 1.117 24 K HN 0.641 nan 8.250 nan 0.000 0.477 25 Y N -2.631 117.681 120.300 0.020 0.000 2.554 25 Y HA 0.227 4.779 4.550 0.003 0.000 0.338 25 Y C -0.987 174.940 175.900 0.045 0.000 1.247 25 Y CA -1.166 56.963 58.100 0.047 0.000 1.255 25 Y CB 0.241 38.746 38.460 0.074 0.000 1.346 25 Y HN 0.612 nan 8.280 nan 0.000 0.481 26 N N 1.040 119.803 118.700 0.106 0.000 2.457 26 N HA 0.048 4.790 4.740 0.003 0.000 0.180 26 N C -0.283 175.301 175.510 0.123 0.000 1.050 26 N CA 0.773 53.849 53.050 0.044 0.000 0.906 26 N CB 0.233 38.752 38.487 0.054 0.000 0.968 26 N HN 0.582 nan 8.380 nan 0.000 0.445 27 R N -0.121 120.580 120.500 0.336 0.000 2.523 27 R HA 0.153 4.495 4.340 0.003 0.000 0.278 27 R C -1.884 174.710 176.300 0.489 0.000 1.150 27 R CA -0.532 55.786 56.100 0.363 0.000 0.987 27 R CB 0.298 30.707 30.300 0.181 0.000 1.232 27 R HN 0.016 nan 8.270 nan 0.000 0.424 28 F N 5.226 125.382 119.950 0.343 0.000 2.444 28 F HA 0.320 4.849 4.527 0.003 0.000 0.360 28 F C -0.465 175.327 175.800 -0.014 0.000 1.106 28 F CA -0.435 57.550 58.000 -0.025 0.000 1.170 28 F CB 1.233 40.220 39.000 -0.020 0.000 1.113 28 F HN 0.222 nan 8.300 nan 0.000 0.521 29 V N 7.614 127.654 119.914 0.211 0.000 2.275 29 V HA 0.183 4.305 4.120 0.003 0.000 0.272 29 V C -0.614 175.634 176.094 0.257 0.000 1.028 29 V CA -0.547 61.870 62.300 0.196 0.000 0.810 29 V CB 0.697 32.552 31.823 0.053 0.000 1.043 29 V HN 0.709 nan 8.190 nan 0.000 0.453 30 D N 5.183 125.815 120.400 0.386 0.000 2.359 30 D HA 0.081 4.723 4.640 0.003 0.000 0.250 30 D C 0.875 177.276 176.300 0.167 0.000 1.264 30 D CA -0.098 54.120 54.000 0.363 0.000 0.911 30 D CB 1.616 42.525 40.800 0.182 0.000 1.056 30 D HN 0.503 nan 8.370 nan 0.000 0.499 31 L N 3.858 125.168 121.223 0.144 0.000 2.141 31 L HA 0.037 4.379 4.340 0.003 0.000 0.209 31 L C 0.289 176.910 176.870 -0.414 0.000 1.094 31 L CA 1.143 55.909 54.840 -0.124 0.000 0.763 31 L CB -0.115 41.865 42.059 -0.131 0.000 0.908 31 L HN 0.336 nan 8.230 nan 0.000 0.437 32 F N -1.976 118.046 119.950 0.119 0.000 2.646 32 F HA 0.223 4.753 4.527 0.005 0.000 0.364 32 F C 0.980 176.798 175.800 0.030 0.000 1.137 32 F CA -0.978 57.056 58.000 0.057 0.000 1.085 32 F CB 0.278 39.287 39.000 0.015 0.000 1.331 32 F HN -0.047 nan 8.300 nan 0.000 0.472 33 C N -0.503 118.860 119.300 0.105 0.000 2.527 33 C HA 0.525 4.987 4.460 0.003 0.000 0.280 33 C C 2.153 177.070 174.990 -0.122 0.000 1.353 33 C CA 0.338 59.366 59.018 0.017 0.000 1.749 33 C CB -0.742 27.024 27.740 0.045 0.000 2.088 33 C HN 1.018 nan 8.230 nan 0.000 0.508 34 G N 1.835 110.523 108.800 -0.187 0.000 2.693 34 G HA2 -0.280 3.683 3.960 0.003 0.000 0.354 34 G HA3 -0.280 3.683 3.960 0.003 0.000 0.354 34 G C 1.370 175.700 174.900 -0.949 0.000 1.207 34 G CA 1.518 46.163 45.100 -0.759 0.000 0.958 34 G HN 1.261 nan 8.290 nan 0.000 0.560 35 G N -1.001 106.953 108.800 -1.410 0.000 2.475 35 G HA2 0.101 4.063 3.960 0.003 0.000 0.220 35 G HA3 0.101 4.063 3.960 0.003 0.000 0.220 35 G C 1.268 176.057 174.900 -0.185 0.000 1.125 35 G CA 1.734 46.524 45.100 -0.516 0.000 0.755 35 G HN 1.755 nan 8.290 nan 0.000 0.565 36 L N -0.870 120.238 121.223 -0.190 0.000 4.126 36 L HA -0.263 4.079 4.340 0.003 0.000 0.410 36 L C 2.379 179.191 176.870 -0.098 0.000 0.804 36 L CA 0.589 55.342 54.840 -0.145 0.000 2.157 36 L CB -2.106 39.831 42.059 -0.204 0.000 1.460 36 L HN 0.466 nan 8.230 nan 0.000 0.573 37 S N -0.839 114.820 115.700 -0.069 0.000 2.440 37 S HA -0.140 4.332 4.470 0.003 0.000 0.240 37 S C 1.429 175.979 174.600 -0.083 0.000 1.014 37 S CA 1.553 59.727 58.200 -0.043 0.000 0.980 37 S CB -0.268 62.919 63.200 -0.021 0.000 0.775 37 S HN 0.405 nan 8.310 nan 0.000 0.499 38 V N 0.774 120.599 119.914 -0.148 0.000 2.575 38 V HA 0.013 4.135 4.120 0.003 0.000 0.242 38 V C 2.739 178.623 176.094 -0.350 0.000 1.045 38 V CA 1.393 63.553 62.300 -0.233 0.000 1.065 38 V CB -1.055 30.567 31.823 -0.335 0.000 0.717 38 V HN 0.469 nan 8.190 nan 0.000 0.467 39 S N 0.748 116.243 115.700 -0.341 0.000 2.343 39 S HA -0.077 4.395 4.470 0.003 0.000 0.219 39 S C 1.972 176.381 174.600 -0.318 0.000 1.033 39 S CA 1.586 59.535 58.200 -0.419 0.000 1.014 39 S CB -0.442 62.584 63.200 -0.290 0.000 0.915 39 S HN 0.445 nan 8.310 nan 0.000 0.435 40 L N 1.682 122.784 121.223 -0.201 0.000 2.129 40 L HA -0.142 4.201 4.340 0.003 0.000 0.212 40 L C 0.904 177.688 176.870 -0.142 0.000 1.087 40 L CA 0.918 55.657 54.840 -0.168 0.000 0.757 40 L CB -0.625 41.405 42.059 -0.047 0.000 0.896 40 L HN 0.310 nan 8.230 nan 0.000 0.434 41 N N 0.065 118.705 118.700 -0.100 0.000 2.320 41 N HA 0.125 4.867 4.740 0.003 0.000 0.237 41 N C -0.405 175.064 175.510 -0.068 0.000 1.129 41 N CA 0.202 53.227 53.050 -0.043 0.000 0.854 41 N CB 1.024 39.529 38.487 0.029 0.000 1.083 41 N HN 0.156 nan 8.380 nan 0.000 0.504 42 V N -2.323 117.502 119.914 -0.148 0.000 2.525 42 V HA 0.411 4.533 4.120 0.003 0.000 0.299 42 V C -0.085 175.997 176.094 -0.020 0.000 1.034 42 V CA -1.400 60.852 62.300 -0.080 0.000 0.863 42 V CB 1.161 32.809 31.823 -0.292 0.000 0.999 42 V HN 0.043 nan 8.190 nan 0.000 0.423 43 N N 3.129 121.871 118.700 0.070 0.000 2.138 43 N HA 0.135 4.877 4.740 0.003 0.000 0.271 43 N C 0.797 176.360 175.510 0.088 0.000 1.272 43 N CA 0.814 53.888 53.050 0.040 0.000 0.819 43 N CB 0.655 39.150 38.487 0.013 0.000 1.052 43 N HN 1.067 nan 8.380 nan 0.000 0.479 44 G N 2.483 111.285 108.800 0.004 0.000 2.508 44 G HA2 0.319 4.281 3.960 0.003 0.000 0.278 44 G HA3 0.319 4.281 3.960 0.003 0.000 0.278 44 G C -2.272 172.645 174.900 0.029 0.000 1.389 44 G CA -0.715 44.403 45.100 0.030 0.000 1.050 44 G HN 0.341 nan 8.290 nan 0.000 0.522 45 P HA 0.375 nan 4.420 nan 0.000 0.271 45 P C -0.746 176.611 177.300 0.095 0.000 1.218 45 P CA -0.327 62.788 63.100 0.026 0.000 0.780 45 P CB 1.375 33.083 31.700 0.013 0.000 0.901 46 V N 3.356 123.264 119.914 -0.010 0.000 2.604 46 V HA 0.318 4.440 4.120 0.003 0.000 0.305 46 V C -0.365 175.680 176.094 -0.081 0.000 1.043 46 V CA -0.651 61.639 62.300 -0.017 0.000 0.888 46 V CB 1.879 33.593 31.823 -0.181 0.000 0.995 46 V HN 0.336 nan 8.190 nan 0.000 0.429 47 L N 4.966 126.189 121.223 0.001 0.000 2.335 47 L HA 0.768 5.110 4.340 0.003 0.000 0.268 47 L C 0.452 177.305 176.870 -0.028 0.000 1.037 47 L CA -0.331 54.487 54.840 -0.036 0.000 0.895 47 L CB 0.495 42.568 42.059 0.023 0.000 1.266 47 L HN 0.743 nan 8.230 nan 0.000 0.439 48 A N 4.489 127.237 122.820 -0.121 0.000 2.404 48 A HA 0.474 4.796 4.320 0.003 0.000 0.273 48 A C -0.107 177.536 177.584 0.099 0.000 1.144 48 A CA -0.259 51.770 52.037 -0.014 0.000 0.806 48 A CB -0.093 18.902 19.000 -0.008 0.000 1.080 48 A HN 0.774 nan 8.150 nan 0.000 0.509 49 N N 2.043 120.792 118.700 0.081 0.000 2.229 49 N HA 0.437 5.179 4.740 0.003 0.000 0.298 49 N C -2.324 173.194 175.510 0.014 0.000 1.114 49 N CA -0.345 52.738 53.050 0.055 0.000 0.776 49 N CB 2.363 40.845 38.487 -0.010 0.000 1.501 49 N HN 0.683 nan 8.380 nan 0.000 0.474 50 D N 3.039 123.446 120.400 0.012 0.000 2.886 50 D HA 0.166 4.808 4.640 0.003 0.000 0.216 50 D C 0.069 176.348 176.300 -0.034 0.000 1.256 50 D CA -0.461 53.533 54.000 -0.010 0.000 0.844 50 D CB 1.802 42.629 40.800 0.044 0.000 1.669 50 D HN 0.582 nan 8.370 nan 0.000 0.513 51 I N 1.984 122.508 120.570 -0.076 0.000 3.528 51 I HA -0.061 4.112 4.170 0.003 0.000 0.298 51 I C 0.075 176.098 176.117 -0.157 0.000 1.281 51 I CA 0.824 62.036 61.300 -0.147 0.000 1.269 51 I CB -0.061 37.772 38.000 -0.278 0.000 1.013 51 I HN 0.185 nan 8.210 nan 0.000 0.512 52 Q N 1.076 120.842 119.800 -0.056 0.000 2.506 52 Q HA 0.125 4.467 4.340 0.003 0.000 0.242 52 Q C 0.776 176.772 176.000 -0.007 0.000 1.060 52 Q CA -0.366 55.433 55.803 -0.006 0.000 0.826 52 Q CB 1.216 30.019 28.738 0.108 0.000 1.169 52 Q HN 0.262 nan 8.270 nan 0.000 0.521 53 E N 1.738 121.933 120.200 -0.008 0.000 2.095 53 E HA -0.242 4.110 4.350 0.003 0.000 0.212 53 E C -0.962 175.629 176.600 -0.015 0.000 1.044 53 E CA 1.996 58.393 56.400 -0.005 0.000 0.857 53 E CB -0.892 28.813 29.700 0.009 0.000 0.764 53 E HN 0.479 nan 8.360 nan 0.000 0.462 54 P HA -0.191 nan 4.420 nan 0.000 0.217 54 P C 1.564 178.816 177.300 -0.080 0.000 1.162 54 P CA 1.514 64.637 63.100 0.039 0.000 0.901 54 P CB -0.116 31.660 31.700 0.126 0.000 0.793 55 I N -1.911 118.571 120.570 -0.148 0.000 2.546 55 I HA -0.148 4.024 4.170 0.003 0.000 0.255 55 I C 2.001 177.689 176.117 -0.714 0.000 1.163 55 I CA 0.803 61.857 61.300 -0.410 0.000 1.457 55 I CB -0.442 37.371 38.000 -0.312 0.000 1.092 55 I HN -0.097 nan 8.210 nan 0.000 0.434 56 I N 0.676 121.031 120.570 -0.359 0.000 2.233 56 I HA -0.183 3.989 4.170 0.003 0.000 0.243 56 I C 2.520 178.488 176.117 -0.249 0.000 1.093 56 I CA 1.428 62.585 61.300 -0.239 0.000 1.380 56 I CB -1.203 36.781 38.000 -0.028 0.000 1.067 56 I HN 0.295 nan 8.210 nan 0.000 0.413 57 E N 0.592 120.695 120.200 -0.162 0.000 2.038 57 E HA -0.286 4.066 4.350 0.003 0.000 0.195 57 E C 2.179 178.691 176.600 -0.146 0.000 1.000 57 E CA 1.361 57.702 56.400 -0.100 0.000 0.803 57 E CB -0.358 29.321 29.700 -0.036 0.000 0.750 57 E HN 0.442 nan 8.360 nan 0.000 0.448 58 M N 0.077 119.546 119.600 -0.217 0.000 2.108 58 M HA -0.254 4.228 4.480 0.003 0.000 0.257 58 M C 2.067 178.217 176.300 -0.250 0.000 1.071 58 M CA 1.736 56.896 55.300 -0.233 0.000 1.093 58 M CB -0.226 32.184 32.600 -0.316 0.000 1.345 58 M HN 0.175 nan 8.290 nan 0.000 0.403 59 Y N -0.045 120.023 120.300 -0.387 0.000 2.145 59 Y HA -0.254 4.297 4.550 0.003 0.000 0.286 59 Y C 2.515 178.173 175.900 -0.403 0.000 1.145 59 Y CA 0.757 58.517 58.100 -0.567 0.000 1.148 59 Y CB -0.278 37.663 38.460 -0.865 0.000 0.981 59 Y HN 0.180 nan 8.280 nan 0.000 0.507 60 K N 0.301 120.570 120.400 -0.219 0.000 2.103 60 K HA -0.241 4.081 4.320 0.003 0.000 0.207 60 K C 2.074 178.694 176.600 0.034 0.000 1.048 60 K CA 1.485 57.745 56.287 -0.046 0.000 0.930 60 K CB -0.285 32.215 32.500 -0.001 0.000 0.716 60 K HN 0.295 nan 8.250 nan 0.000 0.444 61 R N 1.180 121.675 120.500 -0.010 0.000 2.062 61 R HA 0.037 4.379 4.340 0.003 0.000 0.226 61 R C 2.362 178.675 176.300 0.022 0.000 1.125 61 R CA 0.521 56.628 56.100 0.012 0.000 0.966 61 R CB -0.296 30.000 30.300 -0.007 0.000 0.861 61 R HN 0.048 nan 8.270 nan 0.000 0.433 62 L N 0.931 122.118 121.223 -0.059 0.000 2.137 62 L HA -0.272 4.071 4.340 0.003 0.000 0.213 62 L C 2.202 179.184 176.870 0.188 0.000 1.085 62 L CA 1.409 56.194 54.840 -0.092 0.000 0.760 62 L CB -0.403 41.346 42.059 -0.517 0.000 0.893 62 L HN 0.367 nan 8.230 nan 0.000 0.434 63 I N 0.531 121.270 120.570 0.281 0.000 2.087 63 I HA -0.336 3.836 4.170 0.003 0.000 0.240 63 I C 0.732 176.946 176.117 0.162 0.000 1.054 63 I CA 1.895 63.354 61.300 0.264 0.000 1.311 63 I CB -0.459 37.662 38.000 0.202 0.000 1.024 63 I HN 0.531 nan 8.210 nan 0.000 0.402 64 N N 0.473 119.249 118.700 0.127 0.000 3.228 64 N HA 0.453 5.195 4.740 0.003 0.000 0.289 64 N C -1.015 174.566 175.510 0.119 0.000 1.419 64 N CA -0.170 52.945 53.050 0.108 0.000 1.088 64 N CB 0.927 39.462 38.487 0.081 0.000 1.357 64 N HN -0.041 nan 8.380 nan 0.000 0.504 65 V N -0.192 119.822 119.914 0.167 0.000 3.012 65 V HA 0.641 4.763 4.120 0.003 0.000 0.307 65 V C -0.487 175.797 176.094 0.318 0.000 1.166 65 V CA -0.895 61.523 62.300 0.196 0.000 0.974 65 V CB 2.255 34.183 31.823 0.174 0.000 1.040 65 V HN 0.611 nan 8.190 nan 0.000 0.428 66 S N 1.934 117.801 115.700 0.278 0.000 2.664 66 S HA 0.426 4.898 4.470 0.003 0.000 0.304 66 S C 0.570 175.334 174.600 0.272 0.000 1.099 66 S CA -0.582 57.823 58.200 0.341 0.000 1.003 66 S CB 1.685 65.014 63.200 0.215 0.000 1.092 66 S HN 0.943 nan 8.310 nan 0.000 0.525 67 W N 1.189 122.477 121.300 -0.021 0.000 2.355 67 W HA -0.175 4.486 4.660 0.003 0.000 0.309 67 W C 0.663 177.123 176.519 -0.099 0.000 1.206 67 W CA 1.715 58.891 57.345 -0.282 0.000 1.284 67 W CB -0.324 29.031 29.460 -0.175 0.000 1.145 67 W HN 0.756 nan 8.180 nan 0.000 0.502 68 D N 0.654 121.064 120.400 0.016 0.000 2.158 68 D HA -0.228 4.415 4.640 0.003 0.000 0.197 68 D C 1.432 177.663 176.300 -0.115 0.000 0.995 68 D CA 1.794 55.748 54.000 -0.076 0.000 0.846 68 D CB -0.804 40.010 40.800 0.023 0.000 0.941 68 D HN 0.195 nan 8.370 nan 0.000 0.456 69 D N 0.197 120.568 120.400 -0.048 0.000 2.104 69 D HA -0.110 4.532 4.640 0.003 0.000 0.194 69 D C 2.390 178.637 176.300 -0.088 0.000 0.994 69 D CA 0.551 54.536 54.000 -0.025 0.000 0.830 69 D CB -0.397 40.431 40.800 0.046 0.000 0.959 69 D HN 0.096 nan 8.370 nan 0.000 0.452 70 V N 1.601 121.400 119.914 -0.191 0.000 2.255 70 V HA -0.261 3.861 4.120 0.003 0.000 0.247 70 V C 2.719 178.615 176.094 -0.330 0.000 1.051 70 V CA 1.382 63.528 62.300 -0.257 0.000 1.018 70 V CB -0.792 30.711 31.823 -0.534 0.000 0.641 70 V HN 0.210 nan 8.190 nan 0.000 0.445 71 L N -0.414 120.495 121.223 -0.524 0.000 2.013 71 L HA -0.252 4.090 4.340 0.003 0.000 0.212 71 L C 2.579 179.351 176.870 -0.163 0.000 1.073 71 L CA 1.933 56.556 54.840 -0.362 0.000 0.753 71 L CB -1.035 40.802 42.059 -0.369 0.000 0.890 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 K N 0.026 120.353 120.400 -0.121 0.000 2.218 72 K HA -0.152 4.170 4.320 0.003 0.000 0.205 72 K C 2.034 178.630 176.600 -0.007 0.000 1.046 72 K CA 1.246 57.502 56.287 -0.052 0.000 0.933 72 K CB -0.214 32.267 32.500 -0.032 0.000 0.728 72 K HN 0.208 nan 8.250 nan 0.000 0.454 73 V N 1.410 121.330 119.914 0.010 0.000 2.407 73 V HA -0.181 3.941 4.120 0.003 0.000 0.245 73 V C 2.130 178.307 176.094 0.139 0.000 1.041 73 V CA 1.267 63.633 62.300 0.111 0.000 1.040 73 V CB -0.282 31.596 31.823 0.091 0.000 0.671 73 V HN 0.253 nan 8.190 nan 0.000 0.455 74 I N -0.209 120.381 120.570 0.033 0.000 2.226 74 I HA -0.199 3.973 4.170 0.003 0.000 0.245 74 I C 2.532 178.671 176.117 0.036 0.000 1.100 74 I CA 1.327 62.643 61.300 0.026 0.000 1.374 74 I CB -0.432 37.563 38.000 -0.008 0.000 1.057 74 I HN 0.241 nan 8.210 nan 0.000 0.413 75 K N 0.532 120.936 120.400 0.006 0.000 2.217 75 K HA -0.164 4.158 4.320 0.003 0.000 0.202 75 K C 1.930 178.526 176.600 -0.007 0.000 1.051 75 K CA 0.954 57.238 56.287 -0.005 0.000 0.952 75 K CB -0.410 32.075 32.500 -0.025 0.000 0.736 75 K HN 0.440 nan 8.250 nan 0.000 0.453 76 Q N -0.406 119.399 119.800 0.008 0.000 2.124 76 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 76 Q C 0.859 176.752 176.000 -0.180 0.000 0.977 76 Q CA 1.513 57.267 55.803 -0.081 0.000 0.850 76 Q CB 0.086 28.780 28.738 -0.072 0.000 0.901 76 Q HN 0.339 nan 8.270 nan 0.000 0.429 77 Y N -0.262 119.998 120.300 -0.066 0.000 2.458 77 Y HA 0.194 4.745 4.550 0.003 0.000 0.256 77 Y C -0.187 175.665 175.900 -0.079 0.000 1.159 77 Y CA 0.044 58.098 58.100 -0.078 0.000 1.261 77 Y CB 0.705 39.103 38.460 -0.103 0.000 1.119 77 Y HN -0.015 nan 8.280 nan 0.000 0.524 78 K N 0.133 120.566 120.400 0.055 0.000 3.239 78 K HA -0.200 4.122 4.320 0.003 0.000 0.270 78 K C -0.771 175.835 176.600 0.011 0.000 1.049 78 K CA 0.339 56.636 56.287 0.017 0.000 0.769 78 K CB -2.277 30.222 32.500 -0.003 0.000 1.305 78 K HN 0.294 nan 8.250 nan 0.000 0.469 79 L N 0.399 121.620 121.223 -0.003 0.000 2.456 79 L HA 0.548 4.890 4.340 0.003 0.000 0.257 79 L C 0.983 177.871 176.870 0.030 0.000 1.162 79 L CA 0.312 55.115 54.840 -0.061 0.000 0.808 79 L CB 1.308 43.197 42.059 -0.283 0.000 1.136 79 L HN 0.613 nan 8.230 nan 0.000 0.466 80 S N -0.732 115.027 115.700 0.099 0.000 2.660 80 S HA 0.152 4.624 4.470 0.003 0.000 0.264 80 S C 0.079 174.833 174.600 0.257 0.000 1.131 80 S CA -0.925 57.367 58.200 0.153 0.000 0.846 80 S CB 1.056 64.309 63.200 0.089 0.000 1.151 80 S HN 0.516 nan 8.310 nan 0.000 0.486 81 K N 0.439 120.955 120.400 0.194 0.000 2.211 81 K HA -0.083 4.239 4.320 0.003 0.000 0.204 81 K C 1.617 178.405 176.600 0.313 0.000 1.047 81 K CA 2.048 58.451 56.287 0.192 0.000 0.935 81 K CB -0.531 32.025 32.500 0.093 0.000 0.728 81 K HN 0.824 nan 8.250 nan 0.000 0.452 82 T N -2.939 111.775 114.554 0.267 0.000 2.975 82 T HA 0.024 4.376 4.350 0.003 0.000 0.257 82 T C 0.608 175.349 174.700 0.068 0.000 1.003 82 T CA -0.186 62.059 62.100 0.241 0.000 0.932 82 T CB 0.146 69.086 68.868 0.121 0.000 1.087 82 T HN 0.042 nan 8.240 nan 0.000 0.512 83 S N 1.542 117.239 115.700 -0.006 0.000 2.560 83 S HA 0.252 4.724 4.470 0.003 0.000 0.323 83 S C 0.884 175.115 174.600 -0.614 0.000 1.191 83 S CA -0.578 57.513 58.200 -0.182 0.000 1.231 83 S CB 0.803 63.952 63.200 -0.086 0.000 1.224 83 S HN 0.508 nan 8.310 nan 0.000 0.545 84 K N 2.264 122.320 120.400 -0.574 0.000 2.168 84 K HA 0.009 4.331 4.320 0.003 0.000 0.201 84 K C 1.622 178.042 176.600 -0.301 0.000 1.049 84 K CA 0.414 56.252 56.287 -0.749 0.000 0.974 84 K CB -0.027 32.257 32.500 -0.361 0.000 0.792 84 K HN 0.512 nan 8.250 nan 0.000 0.463 85 E N 1.537 121.642 120.200 -0.159 0.000 2.038 85 E HA -0.209 4.143 4.350 0.003 0.000 0.195 85 E C 1.853 178.427 176.600 -0.043 0.000 1.000 85 E CA 1.292 57.654 56.400 -0.063 0.000 0.803 85 E CB -0.216 29.458 29.700 -0.043 0.000 0.750 85 E HN 0.382 nan 8.360 nan 0.000 0.448 86 E N 0.806 120.972 120.200 -0.057 0.000 2.048 86 E HA -0.240 4.112 4.350 0.003 0.000 0.202 86 E C 2.133 178.710 176.600 -0.039 0.000 1.021 86 E CA 1.089 57.481 56.400 -0.013 0.000 0.825 86 E CB -1.086 28.600 29.700 -0.022 0.000 0.756 86 E HN 0.295 nan 8.360 nan 0.000 0.454 87 F N 2.040 121.846 119.950 -0.240 0.000 2.063 87 F HA -0.243 4.287 4.527 0.004 0.000 0.298 87 F C 2.374 178.112 175.800 -0.104 0.000 1.109 87 F CA 1.600 59.483 58.000 -0.195 0.000 1.212 87 F CB -0.405 38.482 39.000 -0.188 0.000 0.973 87 F HN -0.092 nan 8.300 nan 0.000 0.480 88 L N 0.305 121.552 121.223 0.039 0.000 1.971 88 L HA -0.312 4.030 4.340 0.003 0.000 0.215 88 L C 2.640 179.441 176.870 -0.115 0.000 1.072 88 L CA 2.231 57.061 54.840 -0.017 0.000 0.758 88 L CB -0.968 41.131 42.059 0.066 0.000 0.889 88 L HN 0.157 nan 8.230 nan 0.000 0.433 89 K N 0.122 120.489 120.400 -0.055 0.000 2.044 89 K HA -0.264 4.058 4.320 0.003 0.000 0.210 89 K C 2.159 178.724 176.600 -0.059 0.000 1.049 89 K CA 1.794 58.077 56.287 -0.006 0.000 0.927 89 K CB -0.254 32.293 32.500 0.077 0.000 0.713 89 K HN 0.093 nan 8.250 nan 0.000 0.443 90 L N 1.705 122.792 121.223 -0.227 0.000 2.042 90 L HA -0.192 4.150 4.340 0.003 0.000 0.210 90 L C 2.358 178.971 176.870 -0.429 0.000 1.076 90 L CA 1.796 56.301 54.840 -0.557 0.000 0.749 90 L CB -0.747 40.812 42.059 -0.833 0.000 0.893 90 L HN 0.185 nan 8.230 nan 0.000 0.432 91 R N -0.599 119.598 120.500 -0.505 0.000 2.073 91 R HA -0.179 4.163 4.340 0.003 0.000 0.234 91 R C 2.204 178.426 176.300 -0.129 0.000 1.134 91 R CA 1.486 57.344 56.100 -0.402 0.000 0.952 91 R CB -0.377 29.659 30.300 -0.439 0.000 0.850 91 R HN 0.444 nan 8.270 nan 0.000 0.433 92 E N 1.070 121.211 120.200 -0.099 0.000 2.065 92 E HA -0.223 4.129 4.350 0.003 0.000 0.201 92 E C 1.644 178.234 176.600 -0.015 0.000 1.016 92 E CA 1.775 58.159 56.400 -0.026 0.000 0.818 92 E CB -0.307 29.386 29.700 -0.011 0.000 0.749 92 E HN 0.381 nan 8.360 nan 0.000 0.453 93 D N -0.743 119.651 120.400 -0.010 0.000 2.097 93 D HA -0.172 4.471 4.640 0.003 0.000 0.195 93 D C 1.931 178.225 176.300 -0.011 0.000 0.989 93 D CA 0.916 54.926 54.000 0.017 0.000 0.827 93 D CB -0.584 40.273 40.800 0.096 0.000 0.966 93 D HN 0.268 nan 8.370 nan 0.000 0.456 94 Y N 2.303 122.526 120.300 -0.128 0.000 2.207 94 Y HA -0.202 4.350 4.550 0.004 0.000 0.287 94 Y C 1.882 177.746 175.900 -0.060 0.000 1.156 94 Y CA 1.421 59.448 58.100 -0.121 0.000 1.182 94 Y CB -0.257 38.072 38.460 -0.220 0.000 0.979 94 Y HN -0.073 nan 8.280 nan 0.000 0.521 95 N N 0.343 118.978 118.700 -0.107 0.000 2.084 95 N HA -0.169 4.573 4.740 0.003 0.000 0.190 95 N C 1.636 177.036 175.510 -0.183 0.000 1.030 95 N CA 1.632 54.605 53.050 -0.129 0.000 0.849 95 N CB -0.208 38.287 38.487 0.013 0.000 1.012 95 N HN 0.347 nan 8.380 nan 0.000 0.423 96 K N 0.561 120.889 120.400 -0.121 0.000 1.984 96 K HA -0.035 4.287 4.320 0.003 0.000 0.209 96 K C 2.258 178.782 176.600 -0.127 0.000 1.046 96 K CA 1.672 57.901 56.287 -0.095 0.000 0.934 96 K CB -1.323 31.147 32.500 -0.050 0.000 0.717 96 K HN 0.428 nan 8.250 nan 0.000 0.438 97 T N -1.044 113.429 114.554 -0.136 0.000 3.023 97 T HA 0.018 4.370 4.350 0.003 0.000 0.266 97 T C 0.483 175.062 174.700 -0.201 0.000 1.093 97 T CA -0.091 61.935 62.100 -0.123 0.000 1.129 97 T CB -0.029 68.805 68.868 -0.057 0.000 0.899 97 T HN 0.072 nan 8.240 nan 0.000 0.491 98 R N 1.843 122.081 120.500 -0.436 0.000 3.416 98 R HA -0.120 4.222 4.340 0.003 0.000 0.263 98 R C -0.583 175.587 176.300 -0.217 0.000 1.053 98 R CA 0.787 56.511 56.100 -0.626 0.000 0.705 98 R CB -2.788 27.301 30.300 -0.352 0.000 1.124 98 R HN 0.734 nan 8.270 nan 0.000 0.444 99 D N 0.513 120.892 120.400 -0.035 0.000 2.295 99 D HA 0.194 4.836 4.640 0.003 0.000 0.248 99 D C -1.371 175.101 176.300 0.286 0.000 1.154 99 D CA -2.218 51.852 54.000 0.116 0.000 0.857 99 D CB 1.245 42.105 40.800 0.100 0.000 1.117 99 D HN -0.049 nan 8.370 nan 0.000 0.468 100 P HA -0.207 nan 4.420 nan 0.000 0.214 100 P C 1.684 179.036 177.300 0.086 0.000 1.169 100 P CA 0.640 63.827 63.100 0.145 0.000 0.908 100 P CB 0.122 31.850 31.700 0.046 0.000 0.791 101 L N -1.019 120.256 121.223 0.086 0.000 2.051 101 L HA -0.215 4.127 4.340 0.003 0.000 0.214 101 L C 2.242 179.175 176.870 0.105 0.000 1.076 101 L CA 1.817 56.722 54.840 0.109 0.000 0.758 101 L CB -1.410 40.708 42.059 0.099 0.000 0.890 101 L HN -0.079 nan 8.230 nan 0.000 0.433 102 L N -1.614 119.657 121.223 0.080 0.000 1.989 102 L HA -0.256 4.086 4.340 0.003 0.000 0.211 102 L C 2.524 179.260 176.870 -0.223 0.000 1.071 102 L CA 1.510 56.344 54.840 -0.010 0.000 0.749 102 L CB -0.758 41.378 42.059 0.129 0.000 0.890 102 L HN 0.385 nan 8.230 nan 0.000 0.431 103 L N -1.005 119.956 121.223 -0.437 0.000 2.043 103 L HA -0.300 4.042 4.340 0.003 0.000 0.212 103 L C 2.494 179.150 176.870 -0.357 0.000 1.075 103 L CA 1.832 56.160 54.840 -0.854 0.000 0.752 103 L CB -0.763 40.709 42.059 -0.977 0.000 0.891 103 L HN 0.177 nan 8.230 nan 0.000 0.432 104 Y N -0.376 119.766 120.300 -0.264 0.000 2.070 104 Y HA -0.260 4.293 4.550 0.004 0.000 0.280 104 Y C 2.383 178.258 175.900 -0.041 0.000 1.148 104 Y CA 2.343 60.346 58.100 -0.161 0.000 1.125 104 Y CB -0.754 37.663 38.460 -0.071 0.000 0.975 104 Y HN 0.032 nan 8.280 nan 0.000 0.492 105 V N 0.634 120.559 119.914 0.019 0.000 2.392 105 V HA -0.334 3.788 4.120 0.003 0.000 0.249 105 V C 2.563 178.706 176.094 0.081 0.000 1.059 105 V CA 1.790 64.138 62.300 0.080 0.000 1.051 105 V CB -0.952 30.914 31.823 0.071 0.000 0.658 105 V HN 0.474 nan 8.190 nan 0.000 0.455 106 L N 0.368 121.516 121.223 -0.126 0.000 1.924 106 L HA -0.268 4.074 4.340 0.003 0.000 0.222 106 L C 2.873 179.763 176.870 0.033 0.000 1.081 106 L CA 2.611 57.334 54.840 -0.194 0.000 0.780 106 L CB -1.060 40.536 42.059 -0.771 0.000 0.891 106 L HN 0.611 nan 8.230 nan 0.000 0.434 107 H N -0.313 118.649 119.070 -0.181 0.000 2.407 107 H HA -0.317 4.241 4.556 0.004 0.000 0.293 107 H C 2.020 177.330 175.328 -0.028 0.000 1.122 107 H CA 2.317 58.372 56.048 0.011 0.000 1.232 107 H CB -1.440 28.264 29.762 -0.096 0.000 1.361 107 H HN 0.443 nan 8.280 nan 0.000 0.498 108 F N 0.991 120.377 119.950 -0.939 0.000 2.287 108 F HA -0.187 4.343 4.527 0.004 0.000 0.301 108 F C 2.283 177.674 175.800 -0.682 0.000 1.069 108 F CA 1.322 58.772 58.000 -0.917 0.000 1.372 108 F CB -0.067 38.421 39.000 -0.853 0.000 1.056 108 F HN 0.387 nan 8.300 nan 0.000 0.523 109 H N -1.476 117.673 119.070 0.132 0.000 2.705 109 H HA 0.227 4.785 4.556 0.003 0.000 0.269 109 H C 1.474 176.810 175.328 0.013 0.000 0.998 109 H CA 0.438 56.586 56.048 0.166 0.000 1.193 109 H CB -0.278 29.759 29.762 0.458 0.000 1.485 109 H HN 0.121 nan 8.280 nan 0.000 0.521 110 G N 0.771 109.733 108.800 0.270 0.000 2.606 110 G HA2 0.115 4.077 3.960 0.003 0.000 0.252 110 G HA3 0.115 4.077 3.960 0.003 0.000 0.252 110 G C -0.620 174.283 174.900 0.005 0.000 1.206 110 G CA -0.539 44.703 45.100 0.237 0.000 0.861 110 G HN 0.201 nan 8.290 nan 0.000 0.561 111 F N 1.445 121.326 119.950 -0.115 0.000 2.495 111 F HA 0.200 4.729 4.527 0.003 0.000 0.370 111 F C 1.156 176.901 175.800 -0.091 0.000 1.117 111 F CA 0.647 58.557 58.000 -0.149 0.000 1.060 111 F CB -0.383 38.548 39.000 -0.115 0.000 1.065 111 F HN 0.518 nan 8.300 nan 0.000 0.571 112 S N 3.784 119.113 115.700 -0.618 0.000 3.576 112 S HA -0.263 4.209 4.470 0.003 0.000 0.294 112 S C 0.405 174.873 174.600 -0.219 0.000 1.224 112 S CA 0.584 58.476 58.200 -0.513 0.000 0.866 112 S CB -1.939 60.845 63.200 -0.692 0.000 1.017 112 S HN 0.946 nan 8.310 nan 0.000 0.597 113 N N -1.393 117.231 118.700 -0.127 0.000 2.681 113 N HA -0.190 4.552 4.740 0.003 0.000 0.250 113 N C -0.383 175.190 175.510 0.105 0.000 1.133 113 N CA 1.660 54.704 53.050 -0.009 0.000 0.732 113 N CB -0.927 37.561 38.487 0.002 0.000 1.107 113 N HN 0.496 nan 8.380 nan 0.000 0.559 114 M N 0.948 120.569 119.600 0.035 0.000 2.120 114 M HA 0.336 4.819 4.480 0.003 0.000 0.354 114 M C 0.818 177.129 176.300 0.017 0.000 1.287 114 M CA -0.453 54.850 55.300 0.005 0.000 1.103 114 M CB 0.193 32.754 32.600 -0.064 0.000 1.623 114 M HN -0.008 nan 8.290 nan 0.000 0.471 115 I N 5.338 125.920 120.570 0.019 0.000 2.379 115 I HA 0.173 4.345 4.170 0.003 0.000 0.290 115 I C 0.365 176.376 176.117 -0.176 0.000 1.063 115 I CA -0.051 61.246 61.300 -0.005 0.000 1.351 115 I CB 0.287 38.349 38.000 0.103 0.000 1.410 115 I HN 0.442 nan 8.210 nan 0.000 0.505 116 R N 7.788 128.025 120.500 -0.439 0.000 2.412 116 R HA 0.460 4.802 4.340 0.003 0.000 0.304 116 R C -1.184 174.954 176.300 -0.270 0.000 1.066 116 R CA -0.814 55.105 56.100 -0.301 0.000 0.923 116 R CB 1.568 31.695 30.300 -0.287 0.000 1.156 116 R HN 0.427 nan 8.270 nan 0.000 0.513 117 I N 4.277 124.805 120.570 -0.070 0.000 2.312 117 I HA 0.068 4.240 4.170 0.003 0.000 0.290 117 I C 0.587 176.734 176.117 0.051 0.000 1.008 117 I CA -0.867 60.461 61.300 0.047 0.000 1.226 117 I CB 0.684 38.776 38.000 0.155 0.000 1.371 117 I HN 0.561 nan 8.210 nan 0.000 0.468 118 N N 4.975 123.700 118.700 0.042 0.000 2.290 118 N HA -0.013 4.729 4.740 0.003 0.000 0.269 118 N C 0.300 175.860 175.510 0.084 0.000 1.295 118 N CA -0.275 52.797 53.050 0.038 0.000 0.932 118 N CB 0.157 38.661 38.487 0.028 0.000 1.128 118 N HN 0.476 nan 8.380 nan 0.000 0.532 119 D N -2.910 117.535 120.400 0.076 0.000 2.371 119 D HA -0.021 4.621 4.640 0.003 0.000 0.234 119 D C 0.525 176.873 176.300 0.079 0.000 1.049 119 D CA 0.660 54.718 54.000 0.098 0.000 0.907 119 D CB -0.102 40.750 40.800 0.086 0.000 0.891 119 D HN 0.636 nan 8.370 nan 0.000 0.531 120 K N -0.284 120.158 120.400 0.070 0.000 2.469 120 K HA 0.272 4.594 4.320 0.003 0.000 0.204 120 K C 1.079 177.714 176.600 0.058 0.000 1.047 120 K CA 0.277 56.597 56.287 0.055 0.000 1.072 120 K CB 0.272 32.798 32.500 0.043 0.000 0.863 120 K HN 0.124 nan 8.250 nan 0.000 0.530 121 G N 0.903 109.752 108.800 0.083 0.000 2.179 121 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 121 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 121 G C -0.358 174.619 174.900 0.129 0.000 0.977 121 G CA 0.035 45.191 45.100 0.094 0.000 0.641 121 G HN 0.357 nan 8.290 nan 0.000 0.533 122 N N -0.073 118.701 118.700 0.123 0.000 2.524 122 N HA 0.464 5.206 4.740 0.003 0.000 0.283 122 N C -0.604 175.049 175.510 0.238 0.000 1.142 122 N CA -0.325 52.827 53.050 0.169 0.000 0.984 122 N CB 1.004 39.558 38.487 0.112 0.000 1.155 122 N HN 0.160 nan 8.380 nan 0.000 0.467 123 F N 1.456 121.500 119.950 0.156 0.000 2.421 123 F HA 0.134 4.663 4.527 0.003 0.000 0.358 123 F C 1.562 177.423 175.800 0.102 0.000 1.115 123 F CA -0.211 57.867 58.000 0.130 0.000 1.160 123 F CB 0.603 39.677 39.000 0.123 0.000 1.123 123 F HN 0.488 nan 8.300 nan 0.000 0.508 124 T N -0.134 114.344 114.554 -0.127 0.000 3.001 124 T HA 0.090 4.442 4.350 0.003 0.000 0.251 124 T C 0.714 175.395 174.700 -0.031 0.000 1.040 124 T CA 0.004 62.093 62.100 -0.017 0.000 0.985 124 T CB -0.541 68.314 68.868 -0.023 0.000 1.011 124 T HN 0.458 nan 8.240 nan 0.000 0.509 125 T N 4.891 119.277 114.554 -0.281 0.000 2.891 125 T HA 0.196 4.548 4.350 0.003 0.000 0.296 125 T C -2.401 172.484 174.700 0.308 0.000 1.025 125 T CA -0.380 61.692 62.100 -0.045 0.000 1.149 125 T CB 0.387 69.168 68.868 -0.143 0.000 1.007 125 T HN 0.257 nan 8.240 nan 0.000 0.528 126 P HA 0.284 nan 4.420 nan 0.000 0.278 126 P C -0.248 177.109 177.300 0.095 0.000 1.266 126 P CA -0.945 62.289 63.100 0.224 0.000 0.807 126 P CB 0.377 32.099 31.700 0.036 0.000 1.094 127 F N 1.027 120.788 119.950 -0.315 0.000 2.608 127 F HA 0.225 4.753 4.527 0.003 0.000 0.380 127 F C 1.341 176.960 175.800 -0.301 0.000 1.083 127 F CA 0.394 57.887 58.000 -0.846 0.000 1.266 127 F CB -0.063 38.607 39.000 -0.550 0.000 1.076 127 F HN 0.375 nan 8.300 nan 0.000 0.574 128 G N 4.017 112.260 108.800 -0.928 0.000 3.042 128 G HA2 -0.005 3.957 3.960 0.003 0.000 0.212 128 G HA3 -0.005 3.957 3.960 0.003 0.000 0.212 128 G C 0.412 174.810 174.900 -0.838 0.000 1.166 128 G CA -0.184 44.566 45.100 -0.583 0.000 0.767 128 G HN 0.799 nan 8.290 nan 0.000 0.546 129 K N -0.380 118.892 120.400 -1.879 0.000 3.148 129 K HA -0.237 4.085 4.320 0.003 0.000 0.267 129 K C 0.620 176.944 176.600 -0.460 0.000 0.996 129 K CA 1.071 56.750 56.287 -1.012 0.000 0.737 129 K CB -1.151 31.142 32.500 -0.346 0.000 1.308 129 K HN 0.812 nan 8.250 nan 0.000 0.470 130 R N -2.668 117.572 120.500 -0.432 0.000 2.909 130 R HA 0.681 5.023 4.340 0.003 0.000 0.262 130 R C -0.481 175.833 176.300 0.025 0.000 1.095 130 R CA -0.667 55.340 56.100 -0.155 0.000 0.965 130 R CB 1.915 32.091 30.300 -0.206 0.000 1.300 130 R HN 0.020 nan 8.270 nan 0.000 0.442 131 T N -0.883 113.647 114.554 -0.039 0.000 2.659 131 T HA 0.381 4.734 4.350 0.003 0.000 0.289 131 T C -1.221 173.337 174.700 -0.236 0.000 1.480 131 T CA -0.500 61.561 62.100 -0.065 0.000 1.039 131 T CB 0.613 69.569 68.868 0.146 0.000 1.886 131 T HN 0.604 nan 8.240 nan 0.000 0.444 132 I N 2.319 122.738 120.570 -0.251 0.000 2.428 132 I HA 0.618 4.790 4.170 0.003 0.000 0.289 132 I C 0.187 176.202 176.117 -0.169 0.000 1.019 132 I CA -0.842 60.252 61.300 -0.344 0.000 1.351 132 I CB 0.926 38.652 38.000 -0.456 0.000 1.412 132 I HN 0.740 nan 8.210 nan 0.000 0.513 133 N N 5.304 123.908 118.700 -0.160 0.000 2.752 133 N HA 0.335 5.078 4.740 0.003 0.000 0.316 133 N C 0.380 175.847 175.510 -0.072 0.000 1.343 133 N CA -0.665 52.333 53.050 -0.087 0.000 0.875 133 N CB 0.319 38.763 38.487 -0.071 0.000 1.120 133 N HN 0.522 nan 8.380 nan 0.000 0.562 134 K N -0.815 119.553 120.400 -0.053 0.000 2.031 134 K HA 0.065 4.388 4.320 0.003 0.000 0.205 134 K C 0.987 177.548 176.600 -0.065 0.000 1.049 134 K CA 1.040 57.297 56.287 -0.050 0.000 0.939 134 K CB -0.341 32.138 32.500 -0.036 0.000 0.717 134 K HN 0.372 nan 8.250 nan 0.000 0.438 135 N N 0.747 119.419 118.700 -0.047 0.000 2.443 135 N HA -0.071 4.671 4.740 0.003 0.000 0.184 135 N C 1.525 177.030 175.510 -0.009 0.000 1.037 135 N CA 0.710 53.745 53.050 -0.024 0.000 0.896 135 N CB -0.089 38.400 38.487 0.003 0.000 0.959 135 N HN 0.042 nan 8.380 nan 0.000 0.442 136 S N 0.595 116.256 115.700 -0.064 0.000 2.348 136 S HA -0.140 4.332 4.470 0.003 0.000 0.221 136 S C 1.820 176.290 174.600 -0.217 0.000 1.033 136 S CA 0.939 59.078 58.200 -0.100 0.000 1.010 136 S CB -0.162 62.775 63.200 -0.438 0.000 0.891 136 S HN 0.443 nan 8.310 nan 0.000 0.442 137 E N 0.942 120.871 120.200 -0.451 0.000 2.072 137 E HA -0.103 4.249 4.350 0.003 0.000 0.190 137 E C 2.136 178.535 176.600 -0.334 0.000 0.982 137 E CA 0.781 56.663 56.400 -0.864 0.000 0.803 137 E CB 0.011 29.202 29.700 -0.848 0.000 0.755 137 E HN 0.321 nan 8.360 nan 0.000 0.453 138 K N 0.289 120.591 120.400 -0.165 0.000 2.009 138 K HA -0.212 4.110 4.320 0.003 0.000 0.210 138 K C 2.315 178.927 176.600 0.020 0.000 1.049 138 K CA 1.680 57.932 56.287 -0.059 0.000 0.929 138 K CB 0.011 32.481 32.500 -0.051 0.000 0.714 138 K HN 0.128 nan 8.250 nan 0.000 0.440 139 Q N -0.677 119.159 119.800 0.060 0.000 2.030 139 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 139 Q C 2.018 178.152 176.000 0.222 0.000 0.986 139 Q CA 2.144 58.033 55.803 0.143 0.000 0.843 139 Q CB -0.374 28.490 28.738 0.209 0.000 0.904 139 Q HN 0.393 nan 8.270 nan 0.000 0.420 140 Y N 1.771 122.143 120.300 0.120 0.000 2.040 140 Y HA -0.356 4.196 4.550 0.003 0.000 0.275 140 Y C 1.725 177.712 175.900 0.145 0.000 1.171 140 Y CA 2.221 60.417 58.100 0.161 0.000 1.123 140 Y CB -0.566 37.914 38.460 0.033 0.000 0.963 140 Y HN 0.179 nan 8.280 nan 0.000 0.493 141 N N -1.431 117.298 118.700 0.049 0.000 2.036 141 N HA -0.316 4.426 4.740 0.003 0.000 0.195 141 N C 1.735 177.239 175.510 -0.010 0.000 1.037 141 N CA 1.279 54.314 53.050 -0.025 0.000 0.855 141 N CB -0.474 38.033 38.487 0.033 0.000 1.033 141 N HN 0.423 nan 8.380 nan 0.000 0.423 142 H N 0.285 119.335 119.070 -0.033 0.000 2.265 142 H HA -0.198 4.360 4.556 0.004 0.000 0.293 142 H C 1.878 177.183 175.328 -0.039 0.000 1.089 142 H CA 2.040 58.070 56.048 -0.030 0.000 1.244 142 H CB -0.570 29.191 29.762 -0.001 0.000 1.355 142 H HN 0.242 nan 8.280 nan 0.000 0.485 143 F N 1.419 121.326 119.950 -0.072 0.000 2.043 143 F HA -0.308 4.220 4.527 0.002 0.000 0.297 143 F C 2.225 177.890 175.800 -0.224 0.000 1.118 143 F CA 1.909 59.810 58.000 -0.164 0.000 1.202 143 F CB -0.249 38.646 39.000 -0.174 0.000 0.965 143 F HN 0.011 nan 8.300 nan 0.000 0.482 144 K N 0.707 121.043 120.400 -0.106 0.000 2.032 144 K HA -0.279 4.043 4.320 0.003 0.000 0.218 144 K C 1.929 178.380 176.600 -0.248 0.000 1.054 144 K CA 2.355 58.516 56.287 -0.209 0.000 0.941 144 K CB -1.403 30.962 32.500 -0.224 0.000 0.720 144 K HN 0.665 nan 8.250 nan 0.000 0.449 145 Q N 0.286 119.959 119.800 -0.212 0.000 2.541 145 Q HA -0.020 4.322 4.340 0.003 0.000 0.215 145 Q C 0.397 176.230 176.000 -0.279 0.000 0.977 145 Q CA 0.891 56.569 55.803 -0.207 0.000 0.934 145 Q CB -0.027 28.612 28.738 -0.164 0.000 0.988 145 Q HN 0.276 nan 8.270 nan 0.000 0.521 146 N N 0.055 118.535 118.700 -0.367 0.000 2.082 146 N HA 0.050 4.792 4.740 0.003 0.000 0.228 146 N C 1.223 176.473 175.510 -0.434 0.000 1.341 146 N CA 0.537 53.360 53.050 -0.379 0.000 0.873 146 N CB 0.694 38.921 38.487 -0.434 0.000 1.137 146 N HN 0.408 nan 8.380 nan 0.000 0.505 147 C N 0.852 119.797 119.300 -0.591 0.000 2.448 147 C HA 0.004 4.466 4.460 0.003 0.000 0.280 147 C C 2.197 176.948 174.990 -0.399 0.000 1.398 147 C CA 0.286 58.887 59.018 -0.694 0.000 1.774 147 C CB -0.723 26.306 27.740 -1.185 0.000 1.888 147 C HN 0.377 nan 8.230 nan 0.000 0.519 148 D N 3.385 123.605 120.400 -0.301 0.000 2.126 148 D HA -0.339 4.303 4.640 0.003 0.000 0.190 148 D C 1.875 178.053 176.300 -0.203 0.000 1.001 148 D CA 2.195 56.073 54.000 -0.203 0.000 0.841 148 D CB -0.721 39.982 40.800 -0.162 0.000 0.949 148 D HN 0.782 nan 8.370 nan 0.000 0.446 149 K N 0.805 121.076 120.400 -0.214 0.000 2.442 149 K HA -0.009 4.313 4.320 0.003 0.000 0.198 149 K C 1.222 177.680 176.600 -0.237 0.000 1.044 149 K CA 0.427 56.601 56.287 -0.189 0.000 0.948 149 K CB -0.184 32.215 32.500 -0.169 0.000 0.762 149 K HN 0.279 nan 8.250 nan 0.000 0.472 150 I N 1.822 122.182 120.570 -0.350 0.000 2.499 150 I HA 0.239 4.411 4.170 0.003 0.000 0.296 150 I C 0.033 175.790 176.117 -0.599 0.000 0.992 150 I CA -0.925 60.058 61.300 -0.528 0.000 1.297 150 I CB 1.267 38.792 38.000 -0.792 0.000 1.410 150 I HN 0.009 nan 8.210 nan 0.000 0.507 151 I N 5.628 125.860 120.570 -0.565 0.000 2.439 151 I HA 0.308 4.480 4.170 0.003 0.000 0.283 151 I C -0.640 175.229 176.117 -0.413 0.000 1.023 151 I CA -0.353 60.721 61.300 -0.377 0.000 1.100 151 I CB 0.958 38.859 38.000 -0.163 0.000 1.238 151 I HN 0.332 nan 8.210 nan 0.000 0.445 152 F N 3.754 123.717 119.950 0.022 0.000 2.370 152 F HA 0.560 5.088 4.527 0.001 0.000 0.319 152 F C 0.834 176.655 175.800 0.036 0.000 1.129 152 F CA -0.269 57.758 58.000 0.046 0.000 1.109 152 F CB 1.456 40.513 39.000 0.096 0.000 1.262 152 F HN 0.431 nan 8.300 nan 0.000 0.534 153 S N -1.169 114.674 115.700 0.238 0.000 2.535 153 S HA 0.407 4.879 4.470 0.003 0.000 0.272 153 S C -0.656 174.005 174.600 0.101 0.000 1.149 153 S CA -0.735 57.540 58.200 0.125 0.000 0.888 153 S CB 1.296 64.536 63.200 0.066 0.000 1.110 153 S HN 0.632 nan 8.310 nan 0.000 0.463 154 S N 1.962 117.698 115.700 0.060 0.000 2.506 154 S HA 0.412 4.884 4.470 0.003 0.000 0.245 154 S C 0.142 174.741 174.600 -0.002 0.000 1.088 154 S CA -0.652 57.564 58.200 0.027 0.000 1.099 154 S CB -0.798 62.413 63.200 0.019 0.000 0.805 154 S HN 0.667 nan 8.310 nan 0.000 0.461 155 L N 1.563 122.785 121.223 -0.002 0.000 2.421 155 L HA 0.431 4.773 4.340 0.003 0.000 0.263 155 L C 0.639 177.498 176.870 -0.018 0.000 1.122 155 L CA -0.896 53.937 54.840 -0.013 0.000 0.804 155 L CB 0.567 42.620 42.059 -0.010 0.000 1.150 155 L HN 0.447 nan 8.230 nan 0.000 0.457 156 H N 1.219 120.188 119.070 -0.168 0.000 2.668 156 H HA 0.066 4.623 4.556 0.003 0.000 0.303 156 H C 0.951 176.085 175.328 -0.323 0.000 1.074 156 H CA -0.805 55.080 56.048 -0.272 0.000 1.406 156 H CB 0.783 30.347 29.762 -0.329 0.000 1.442 156 H HN 0.547 nan 8.280 nan 0.000 0.482 157 F N 3.729 123.785 119.950 0.176 0.000 2.158 157 F HA -0.351 4.179 4.527 0.005 0.000 0.299 157 F C 2.042 177.887 175.800 0.076 0.000 1.060 157 F CA 1.659 59.688 58.000 0.048 0.000 1.284 157 F CB -0.564 38.441 39.000 0.009 0.000 1.035 157 F HN 0.474 nan 8.300 nan 0.000 0.496 158 K N 1.065 121.196 120.400 -0.448 0.000 2.000 158 K HA -0.240 4.082 4.320 0.003 0.000 0.218 158 K C 0.351 176.856 176.600 -0.158 0.000 1.053 158 K CA 2.119 58.173 56.287 -0.388 0.000 0.946 158 K CB -0.673 31.278 32.500 -0.916 0.000 0.723 158 K HN 0.571 nan 8.250 nan 0.000 0.446 159 D N 1.192 121.475 120.400 -0.195 0.000 2.638 159 D HA 0.129 4.771 4.640 0.003 0.000 0.245 159 D C -0.954 175.319 176.300 -0.045 0.000 1.176 159 D CA -0.289 53.651 54.000 -0.101 0.000 0.996 159 D CB 0.959 41.689 40.800 -0.117 0.000 1.012 159 D HN -0.122 nan 8.370 nan 0.000 0.515 160 V N 1.602 121.511 119.914 -0.008 0.000 2.419 160 V HA 0.128 4.250 4.120 0.003 0.000 0.287 160 V C 0.234 176.337 176.094 0.016 0.000 1.017 160 V CA -1.096 61.209 62.300 0.008 0.000 0.844 160 V CB 1.729 33.566 31.823 0.023 0.000 1.011 160 V HN 0.197 nan 8.190 nan 0.000 0.429 161 K N 5.279 125.685 120.400 0.011 0.000 2.402 161 K HA 0.199 4.521 4.320 0.003 0.000 0.279 161 K C -0.390 176.224 176.600 0.022 0.000 1.082 161 K CA 0.110 56.406 56.287 0.015 0.000 1.080 161 K CB 0.323 32.831 32.500 0.012 0.000 0.899 161 K HN 0.429 nan 8.250 nan 0.000 0.469 162 I N 5.467 126.053 120.570 0.026 0.000 2.282 162 I HA 0.065 4.237 4.170 0.003 0.000 0.290 162 I C -0.334 175.803 176.117 0.033 0.000 1.090 162 I CA -0.851 60.467 61.300 0.029 0.000 1.231 162 I CB 0.173 38.190 38.000 0.029 0.000 1.434 162 I HN 0.325 nan 8.210 nan 0.000 0.487 163 L N 6.880 128.125 121.223 0.036 0.000 2.312 163 L HA 0.179 4.521 4.340 0.003 0.000 0.287 163 L C 0.704 177.603 176.870 0.048 0.000 1.091 163 L CA -0.356 54.507 54.840 0.038 0.000 0.846 163 L CB -0.723 41.357 42.059 0.036 0.000 1.219 163 L HN 0.517 nan 8.230 nan 0.000 0.439 164 D N 2.466 122.894 120.400 0.047 0.000 2.740 164 D HA -0.199 4.443 4.640 0.003 0.000 0.126 164 D C 1.060 177.400 176.300 0.067 0.000 0.965 164 D CA 1.004 55.036 54.000 0.054 0.000 0.537 164 D CB 0.331 41.159 40.800 0.045 0.000 0.956 164 D HN 0.893 nan 8.370 nan 0.000 0.404 165 G N 1.181 110.029 108.800 0.080 0.000 2.160 165 G HA2 -0.223 3.739 3.960 0.003 0.000 0.251 165 G HA3 -0.223 3.739 3.960 0.003 0.000 0.251 165 G C -0.422 174.571 174.900 0.154 0.000 1.008 165 G CA 0.537 45.700 45.100 0.104 0.000 0.724 165 G HN 0.984 nan 8.290 nan 0.000 0.514 166 D N -0.738 119.745 120.400 0.140 0.000 2.498 166 D HA 0.589 5.231 4.640 0.003 0.000 0.247 166 D C -0.416 175.932 176.300 0.081 0.000 1.070 166 D CA -1.271 52.824 54.000 0.159 0.000 0.842 166 D CB 1.463 42.326 40.800 0.104 0.000 1.361 166 D HN 0.021 nan 8.370 nan 0.000 0.484 167 F N 1.463 121.277 119.950 -0.227 0.000 2.396 167 F HA 0.362 4.891 4.527 0.003 0.000 0.343 167 F C -0.224 175.273 175.800 -0.506 0.000 1.104 167 F CA -0.605 57.120 58.000 -0.458 0.000 1.161 167 F CB 1.187 39.618 39.000 -0.948 0.000 1.146 167 F HN 0.154 nan 8.300 nan 0.000 0.522 168 V N 8.085 127.444 119.914 -0.924 0.000 2.225 168 V HA 0.089 4.211 4.120 0.003 0.000 0.264 168 V C -0.590 175.161 176.094 -0.571 0.000 1.067 168 V CA -0.806 61.156 62.300 -0.563 0.000 0.903 168 V CB -0.644 31.015 31.823 -0.273 0.000 1.136 168 V HN 0.703 nan 8.190 nan 0.000 0.456 169 Y N 2.872 122.796 120.300 -0.626 0.000 2.620 169 Y HA 0.344 4.895 4.550 0.003 0.000 0.330 169 Y C 0.134 176.069 175.900 0.059 0.000 1.186 169 Y CA 0.450 58.458 58.100 -0.152 0.000 1.467 169 Y CB 1.149 39.709 38.460 0.167 0.000 1.262 169 Y HN 0.381 nan 8.280 nan 0.000 0.550 170 V N 7.469 127.269 119.914 -0.189 0.000 2.419 170 V HA 0.267 4.389 4.120 0.003 0.000 0.287 170 V C -1.366 174.742 176.094 0.023 0.000 1.017 170 V CA -0.574 61.804 62.300 0.130 0.000 0.844 170 V CB 1.373 33.190 31.823 -0.010 0.000 1.011 170 V HN 0.868 nan 8.190 nan 0.000 0.429 171 D N 9.164 129.761 120.400 0.329 0.000 2.514 171 D HA 0.433 5.075 4.640 0.003 0.000 0.267 171 D C -2.286 173.833 176.300 -0.301 0.000 1.165 171 D CA -1.802 52.321 54.000 0.205 0.000 0.958 171 D CB 1.460 42.558 40.800 0.496 0.000 0.992 171 D HN 0.482 nan 8.370 nan 0.000 0.506 172 P HA 0.309 nan 4.420 nan 0.000 0.276 172 P C -2.719 174.118 177.300 -0.771 0.000 1.261 172 P CA -1.587 60.669 63.100 -1.406 0.000 0.800 172 P CB -0.071 30.733 31.700 -1.494 0.000 1.066 173 P HA 0.018 nan 4.420 nan 0.000 0.263 173 P C -0.510 176.573 177.300 -0.362 0.000 1.195 173 P CA 0.588 63.396 63.100 -0.487 0.000 0.762 173 P CB -0.308 31.098 31.700 -0.491 0.000 0.799 174 Y N 3.119 123.266 120.300 -0.254 0.000 2.537 174 Y HA 0.019 4.572 4.550 0.003 0.000 0.339 174 Y C 1.811 177.664 175.900 -0.077 0.000 1.066 174 Y CA -0.626 57.379 58.100 -0.157 0.000 1.357 174 Y CB -0.450 37.940 38.460 -0.118 0.000 1.175 174 Y HN 0.422 nan 8.280 nan 0.000 0.525 175 L N 4.515 125.845 121.223 0.178 0.000 2.021 175 L HA -0.223 4.119 4.340 0.003 0.000 0.215 175 L C 1.593 178.560 176.870 0.162 0.000 1.074 175 L CA 1.674 56.662 54.840 0.246 0.000 0.760 175 L CB -0.018 42.192 42.059 0.251 0.000 0.889 175 L HN 0.732 nan 8.230 nan 0.000 0.433 176 I N -2.352 118.297 120.570 0.132 0.000 3.771 176 I HA 0.204 4.376 4.170 0.003 0.000 0.327 176 I C -0.814 175.386 176.117 0.139 0.000 1.435 176 I CA -0.175 61.202 61.300 0.128 0.000 1.259 176 I CB -0.274 37.801 38.000 0.125 0.000 1.292 176 I HN -0.014 nan 8.210 nan 0.000 0.429 177 T N 1.019 115.632 114.554 0.098 0.000 2.923 177 T HA 0.421 4.774 4.350 0.003 0.000 0.311 177 T C -0.219 174.457 174.700 -0.040 0.000 1.183 177 T CA -0.568 61.550 62.100 0.031 0.000 1.020 177 T CB 2.444 71.305 68.868 -0.012 0.000 1.165 177 T HN 0.183 nan 8.240 nan 0.000 0.482 178 V N -0.250 119.626 119.914 -0.064 0.000 2.785 178 V HA 0.995 5.117 4.120 0.003 0.000 0.300 178 V C -0.092 175.854 176.094 -0.247 0.000 1.062 178 V CA -0.505 61.727 62.300 -0.114 0.000 1.029 178 V CB 0.430 32.217 31.823 -0.061 0.000 1.024 178 V HN 1.611 nan 8.190 nan 0.000 0.477 179 A N 2.364 124.985 122.820 -0.331 0.000 2.544 179 A HA 0.340 4.662 4.320 0.003 0.000 0.300 179 A C 0.164 177.404 177.584 -0.573 0.000 0.963 179 A CA 0.149 51.855 52.037 -0.551 0.000 0.771 179 A CB -0.012 18.417 19.000 -0.952 0.000 1.125 179 A HN 1.086 nan 8.150 nan 0.000 0.377 180 D N 0.638 120.761 120.400 -0.462 0.000 2.191 180 D HA -0.288 4.354 4.640 0.003 0.000 0.190 180 D C 1.354 177.457 176.300 -0.328 0.000 1.007 180 D CA 3.218 57.026 54.000 -0.320 0.000 0.865 180 D CB -0.302 40.373 40.800 -0.208 0.000 0.929 180 D HN 0.872 nan 8.370 nan 0.000 0.447 181 Y N -1.096 119.077 120.300 -0.211 0.000 2.639 181 Y HA 0.177 4.729 4.550 0.004 0.000 0.297 181 Y C 1.536 177.369 175.900 -0.111 0.000 1.151 181 Y CA 0.360 58.350 58.100 -0.184 0.000 1.335 181 Y CB -0.936 37.559 38.460 0.059 0.000 0.994 181 Y HN -0.073 nan 8.280 nan 0.000 0.548 182 N N 1.866 120.457 118.700 -0.180 0.000 2.571 182 N HA -0.106 4.636 4.740 0.003 0.000 0.189 182 N C 1.337 176.870 175.510 0.039 0.000 1.154 182 N CA 1.037 54.072 53.050 -0.025 0.000 0.907 182 N CB -0.092 38.334 38.487 -0.102 0.000 0.977 182 N HN 0.746 nan 8.380 nan 0.000 0.449 183 K N -0.659 119.672 120.400 -0.115 0.000 2.459 183 K HA 0.045 4.367 4.320 0.003 0.000 0.193 183 K C 1.160 177.770 176.600 0.018 0.000 1.030 183 K CA 0.557 56.769 56.287 -0.125 0.000 1.026 183 K CB -0.123 32.200 32.500 -0.295 0.000 0.809 183 K HN 0.128 nan 8.250 nan 0.000 0.504 184 F N -0.043 120.038 119.950 0.218 0.000 2.582 184 F HA 0.201 4.731 4.527 0.005 0.000 0.290 184 F C 1.184 177.223 175.800 0.399 0.000 1.115 184 F CA -0.968 57.191 58.000 0.265 0.000 1.445 184 F CB 0.327 39.495 39.000 0.279 0.000 1.126 184 F HN 0.047 nan 8.300 nan 0.000 0.574 185 W N 1.959 123.420 121.300 0.268 0.000 2.215 185 W HA 0.355 5.016 4.660 0.002 0.000 0.342 185 W C 0.037 176.636 176.519 0.133 0.000 1.237 185 W CA -0.214 57.245 57.345 0.190 0.000 1.283 185 W CB 1.407 30.956 29.460 0.149 0.000 1.131 185 W HN -0.197 nan 8.180 nan 0.000 0.606 186 S N 0.373 116.013 115.700 -0.100 0.000 2.570 186 S HA 0.182 4.654 4.470 0.003 0.000 0.270 186 S C 0.149 174.583 174.600 -0.276 0.000 1.149 186 S CA -0.882 57.255 58.200 -0.106 0.000 0.837 186 S CB 1.999 65.156 63.200 -0.071 0.000 1.124 186 S HN 0.639 nan 8.310 nan 0.000 0.465 187 E N 1.031 121.153 120.200 -0.129 0.000 2.118 187 E HA -0.202 4.150 4.350 0.003 0.000 0.195 187 E C 0.681 177.167 176.600 -0.190 0.000 0.992 187 E CA 1.589 57.912 56.400 -0.128 0.000 0.804 187 E CB -0.273 29.397 29.700 -0.050 0.000 0.741 187 E HN 0.641 nan 8.360 nan 0.000 0.458 188 D N 1.232 121.530 120.400 -0.170 0.000 2.092 188 D HA -0.170 4.472 4.640 0.003 0.000 0.193 188 D C 1.885 178.049 176.300 -0.227 0.000 0.994 188 D CA 0.941 54.850 54.000 -0.152 0.000 0.828 188 D CB -0.161 40.579 40.800 -0.099 0.000 0.963 188 D HN 0.184 nan 8.370 nan 0.000 0.450 189 E N 1.053 121.029 120.200 -0.373 0.000 2.070 189 E HA -0.199 4.153 4.350 0.003 0.000 0.197 189 E C 2.010 178.262 176.600 -0.581 0.000 1.004 189 E CA 0.732 56.817 56.400 -0.525 0.000 0.805 189 E CB -0.208 28.787 29.700 -1.176 0.000 0.744 189 E HN 0.353 nan 8.360 nan 0.000 0.451 190 E N 1.013 120.823 120.200 -0.650 0.000 2.048 190 E HA -0.215 4.137 4.350 0.003 0.000 0.202 190 E C 1.995 178.439 176.600 -0.260 0.000 1.021 190 E CA 0.961 57.180 56.400 -0.301 0.000 0.825 190 E CB -0.260 29.349 29.700 -0.151 0.000 0.756 190 E HN 0.121 nan 8.360 nan 0.000 0.454 191 K N 1.131 121.399 120.400 -0.220 0.000 1.987 191 K HA -0.221 4.101 4.320 0.003 0.000 0.216 191 K C 1.672 178.169 176.600 -0.173 0.000 1.051 191 K CA 2.257 58.433 56.287 -0.185 0.000 0.942 191 K CB -0.584 31.845 32.500 -0.119 0.000 0.722 191 K HN -0.025 nan 8.250 nan 0.000 0.444 192 D N 1.162 121.498 120.400 -0.107 0.000 2.177 192 D HA -0.249 4.393 4.640 0.003 0.000 0.189 192 D C 1.887 178.164 176.300 -0.038 0.000 1.002 192 D CA 1.809 55.797 54.000 -0.019 0.000 0.845 192 D CB -0.488 40.365 40.800 0.089 0.000 0.960 192 D HN 0.201 nan 8.370 nan 0.000 0.447 193 L N 0.626 121.789 121.223 -0.099 0.000 1.976 193 L HA -0.247 4.096 4.340 0.003 0.000 0.223 193 L C 2.085 178.767 176.870 -0.313 0.000 1.081 193 L CA 1.767 56.444 54.840 -0.272 0.000 0.784 193 L CB -0.886 40.951 42.059 -0.370 0.000 0.896 193 L HN 0.188 nan 8.230 nan 0.000 0.438 194 L N -0.564 120.383 121.223 -0.461 0.000 1.990 194 L HA -0.309 4.033 4.340 0.003 0.000 0.213 194 L C 2.298 178.989 176.870 -0.298 0.000 1.072 194 L CA 2.202 56.594 54.840 -0.747 0.000 0.755 194 L CB -1.098 40.263 42.059 -1.163 0.000 0.889 194 L HN 0.505 nan 8.230 nan 0.000 0.432 195 N N 0.260 118.861 118.700 -0.165 0.000 2.007 195 N HA -0.268 4.474 4.740 0.003 0.000 0.197 195 N C 1.832 177.364 175.510 0.037 0.000 1.050 195 N CA 1.321 54.371 53.050 -0.000 0.000 0.856 195 N CB -0.417 38.069 38.487 -0.003 0.000 1.050 195 N HN 0.157 nan 8.380 nan 0.000 0.423 196 L N 1.402 122.626 121.223 0.002 0.000 2.211 196 L HA -0.167 4.175 4.340 0.003 0.000 0.216 196 L C 1.655 178.529 176.870 0.007 0.000 1.092 196 L CA 1.467 56.322 54.840 0.025 0.000 0.767 196 L CB -0.424 41.666 42.059 0.052 0.000 0.894 196 L HN 0.247 nan 8.230 nan 0.000 0.437 197 L N -1.320 119.879 121.223 -0.040 0.000 2.084 197 L HA -0.068 4.274 4.340 0.003 0.000 0.202 197 L C 2.288 179.347 176.870 0.316 0.000 1.074 197 L CA 1.024 55.836 54.840 -0.046 0.000 0.757 197 L CB -0.718 41.146 42.059 -0.325 0.000 0.918 197 L HN 0.181 nan 8.230 nan 0.000 0.444 198 D N -0.451 120.206 120.400 0.428 0.000 2.149 198 D HA -0.250 4.392 4.640 0.003 0.000 0.194 198 D C 2.266 178.749 176.300 0.305 0.000 1.001 198 D CA 1.877 56.171 54.000 0.490 0.000 0.849 198 D CB -0.071 40.994 40.800 0.443 0.000 0.939 198 D HN 0.190 nan 8.370 nan 0.000 0.449 199 S N 0.005 115.830 115.700 0.209 0.000 2.383 199 S HA -0.108 4.364 4.470 0.003 0.000 0.229 199 S C 2.147 176.833 174.600 0.144 0.000 1.030 199 S CA 0.643 58.929 58.200 0.144 0.000 1.002 199 S CB -0.187 63.073 63.200 0.101 0.000 0.829 199 S HN 0.218 nan 8.310 nan 0.000 0.467 200 L N 1.875 123.202 121.223 0.172 0.000 2.217 200 L HA -0.036 4.306 4.340 0.003 0.000 0.211 200 L C 2.637 179.611 176.870 0.173 0.000 1.107 200 L CA 1.090 56.029 54.840 0.164 0.000 0.783 200 L CB -0.736 41.434 42.059 0.186 0.000 0.919 200 L HN 0.478 nan 8.230 nan 0.000 0.442 201 N N 0.429 119.265 118.700 0.227 0.000 2.244 201 N HA -0.199 4.543 4.740 0.003 0.000 0.183 201 N C 1.106 176.684 175.510 0.114 0.000 1.016 201 N CA 1.181 54.324 53.050 0.153 0.000 0.866 201 N CB 0.004 38.639 38.487 0.248 0.000 0.980 201 N HN 0.313 nan 8.380 nan 0.000 0.430 202 D N 0.335 120.809 120.400 0.123 0.000 2.378 202 D HA -0.024 4.618 4.640 0.003 0.000 0.227 202 D C 0.603 176.942 176.300 0.066 0.000 1.012 202 D CA 0.453 54.504 54.000 0.085 0.000 0.905 202 D CB 0.159 41.010 40.800 0.086 0.000 0.895 202 D HN 0.402 nan 8.370 nan 0.000 0.532 203 R N -1.097 119.445 120.500 0.070 0.000 2.596 203 R HA 0.257 4.599 4.340 0.003 0.000 0.369 203 R C 1.248 177.580 176.300 0.053 0.000 1.042 203 R CA 0.228 56.362 56.100 0.057 0.000 1.120 203 R CB 1.108 31.443 30.300 0.058 0.000 1.353 203 R HN 0.025 nan 8.270 nan 0.000 0.564 204 G N 1.491 110.322 108.800 0.051 0.000 2.304 204 G HA2 -0.316 3.646 3.960 0.003 0.000 0.252 204 G HA3 -0.316 3.646 3.960 0.003 0.000 0.252 204 G C 0.376 175.307 174.900 0.051 0.000 1.014 204 G CA -0.081 45.047 45.100 0.045 0.000 0.619 204 G HN 0.294 nan 8.290 nan 0.000 0.525 205 I N 2.334 122.940 120.570 0.060 0.000 2.792 205 I HA 0.061 4.233 4.170 0.003 0.000 0.284 205 I C 1.101 177.243 176.117 0.043 0.000 1.166 205 I CA 0.554 61.893 61.300 0.066 0.000 1.375 205 I CB 0.215 38.259 38.000 0.073 0.000 1.421 205 I HN 0.131 nan 8.210 nan 0.000 0.544 206 K N 7.063 127.491 120.400 0.048 0.000 2.138 206 K HA 0.582 4.904 4.320 0.003 0.000 0.251 206 K C -0.448 176.089 176.600 -0.105 0.000 1.015 206 K CA -0.190 56.086 56.287 -0.019 0.000 0.917 206 K CB 1.053 33.646 32.500 0.154 0.000 1.021 206 K HN 0.498 nan 8.250 nan 0.000 0.485 207 F N -2.795 117.018 119.950 -0.230 0.000 2.711 207 F HA 0.658 5.187 4.527 0.003 0.000 0.313 207 F C -0.574 174.926 175.800 -0.500 0.000 1.141 207 F CA -1.302 56.266 58.000 -0.720 0.000 0.941 207 F CB 1.234 39.950 39.000 -0.473 0.000 1.349 207 F HN 0.491 nan 8.300 nan 0.000 0.464 208 G N 0.698 109.384 108.800 -0.189 0.000 2.482 208 G HA2 0.549 4.511 3.960 0.003 0.000 0.317 208 G HA3 0.549 4.511 3.960 0.003 0.000 0.317 208 G C -2.305 172.608 174.900 0.021 0.000 1.241 208 G CA -0.828 44.483 45.100 0.351 0.000 0.967 208 G HN 0.880 nan 8.290 nan 0.000 0.482 209 Q N 0.148 119.939 119.800 -0.015 0.000 2.263 209 Q HA 0.582 4.924 4.340 0.003 0.000 0.262 209 Q C -1.291 174.747 176.000 0.063 0.000 0.984 209 Q CA -0.506 55.230 55.803 -0.112 0.000 0.813 209 Q CB 1.857 30.552 28.738 -0.072 0.000 1.299 209 Q HN 0.563 nan 8.270 nan 0.000 0.428 210 S N 3.943 119.674 115.700 0.052 0.000 2.537 210 S HA 0.872 5.344 4.470 0.003 0.000 0.301 210 S C -1.054 173.558 174.600 0.020 0.000 1.092 210 S CA -0.271 58.048 58.200 0.198 0.000 1.048 210 S CB 0.705 64.155 63.200 0.417 0.000 1.053 210 S HN 0.740 nan 8.310 nan 0.000 0.501 211 N N 0.105 118.682 118.700 -0.205 0.000 3.373 211 N HA 0.284 5.027 4.740 0.003 0.000 0.275 211 N C -2.027 173.068 175.510 -0.690 0.000 1.489 211 N CA -0.290 52.270 53.050 -0.816 0.000 0.872 211 N CB 1.424 39.662 38.487 -0.415 0.000 1.555 211 N HN 0.525 nan 8.380 nan 0.000 0.500 212 V N 0.450 119.933 119.914 -0.720 0.000 2.487 212 V HA 0.545 4.667 4.120 0.003 0.000 0.298 212 V C 0.985 177.001 176.094 -0.130 0.000 1.028 212 V CA -0.623 61.502 62.300 -0.293 0.000 0.860 212 V CB 1.415 33.109 31.823 -0.215 0.000 0.991 212 V HN 0.644 nan 8.190 nan 0.000 0.427 213 L N 2.399 123.612 121.223 -0.016 0.000 2.249 213 L HA 0.343 4.685 4.340 0.003 0.000 0.207 213 L C 0.846 177.751 176.870 0.057 0.000 1.090 213 L CA 0.928 55.788 54.840 0.034 0.000 0.802 213 L CB 0.077 42.182 42.059 0.077 0.000 0.947 213 L HN 1.003 nan 8.230 nan 0.000 0.453 214 E N -1.067 119.180 120.200 0.078 0.000 2.343 214 E HA 0.437 4.789 4.350 0.003 0.000 0.286 214 E C -1.073 175.623 176.600 0.161 0.000 0.915 214 E CA -0.800 55.660 56.400 0.100 0.000 0.784 214 E CB 1.330 31.076 29.700 0.076 0.000 1.251 214 E HN 0.084 nan 8.360 nan 0.000 0.407 215 H N 1.750 120.845 119.070 0.043 0.000 3.026 215 H HA 0.299 4.857 4.556 0.004 0.000 0.352 215 H C -1.149 174.247 175.328 0.113 0.000 1.090 215 H CA -0.326 55.744 56.048 0.037 0.000 1.268 215 H CB 0.982 30.724 29.762 -0.033 0.000 1.816 215 H HN 0.766 nan 8.280 nan 0.000 0.518 216 H N 4.106 122.915 119.070 -0.434 0.000 2.604 216 H HA -0.263 4.295 4.556 0.004 0.000 0.324 216 H C 1.356 176.615 175.328 -0.116 0.000 1.068 216 H CA 0.849 56.710 56.048 -0.313 0.000 1.091 216 H CB -0.852 28.669 29.762 -0.401 0.000 1.611 216 H HN 1.209 nan 8.280 nan 0.000 0.387 217 G N 0.240 109.059 108.800 0.032 0.000 4.148 217 G HA2 -0.402 3.560 3.960 0.003 0.000 0.221 217 G HA3 -0.402 3.560 3.960 0.003 0.000 0.221 217 G C 0.586 175.513 174.900 0.044 0.000 1.373 217 G CA 0.730 45.845 45.100 0.025 0.000 0.940 217 G HN 0.401 nan 8.290 nan 0.000 0.610 218 K N 2.799 123.237 120.400 0.063 0.000 2.234 218 K HA 0.447 4.769 4.320 0.003 0.000 0.251 218 K C 0.726 177.373 176.600 0.079 0.000 1.011 218 K CA 0.936 57.265 56.287 0.071 0.000 0.889 218 K CB 0.425 32.977 32.500 0.086 0.000 1.011 218 K HN 0.923 nan 8.250 nan 0.000 0.505 219 E N -0.104 120.138 120.200 0.071 0.000 2.392 219 E HA 0.191 4.543 4.350 0.003 0.000 0.279 219 E C -0.826 175.813 176.600 0.064 0.000 0.964 219 E CA -0.875 55.566 56.400 0.069 0.000 0.777 219 E CB 0.883 30.617 29.700 0.058 0.000 1.249 219 E HN 0.208 nan 8.360 nan 0.000 0.449 220 N N 1.749 120.485 118.700 0.060 0.000 2.968 220 N HA 0.069 4.811 4.740 0.003 0.000 0.271 220 N C 0.146 175.693 175.510 0.062 0.000 1.174 220 N CA 0.253 53.338 53.050 0.058 0.000 1.096 220 N CB 0.367 38.882 38.487 0.045 0.000 1.403 220 N HN 0.504 nan 8.380 nan 0.000 0.522 221 T N 2.438 117.026 114.554 0.057 0.000 2.505 221 T HA -0.212 4.140 4.350 0.003 0.000 0.259 221 T C 2.042 176.782 174.700 0.068 0.000 1.158 221 T CA 1.310 63.444 62.100 0.056 0.000 1.190 221 T CB -0.290 68.605 68.868 0.046 0.000 0.864 221 T HN 0.440 nan 8.240 nan 0.000 0.413 222 L N 0.476 121.736 121.223 0.062 0.000 2.137 222 L HA -0.125 4.217 4.340 0.003 0.000 0.213 222 L C 2.570 179.512 176.870 0.120 0.000 1.085 222 L CA 1.165 56.048 54.840 0.072 0.000 0.760 222 L CB -0.651 41.430 42.059 0.037 0.000 0.893 222 L HN 0.268 nan 8.230 nan 0.000 0.434 223 L N -0.082 121.208 121.223 0.112 0.000 2.095 223 L HA -0.177 4.165 4.340 0.003 0.000 0.204 223 L C 2.706 179.706 176.870 0.216 0.000 1.080 223 L CA 0.987 55.934 54.840 0.178 0.000 0.759 223 L CB -0.115 42.007 42.059 0.105 0.000 0.914 223 L HN 0.151 nan 8.230 nan 0.000 0.439 224 K N 0.759 121.239 120.400 0.134 0.000 2.089 224 K HA -0.262 4.060 4.320 0.003 0.000 0.210 224 K C 1.728 178.392 176.600 0.107 0.000 1.048 224 K CA 2.050 58.402 56.287 0.108 0.000 0.926 224 K CB -0.109 32.438 32.500 0.079 0.000 0.714 224 K HN 0.447 nan 8.250 nan 0.000 0.448 225 E N -1.321 118.951 120.200 0.120 0.000 2.016 225 E HA -0.149 4.203 4.350 0.003 0.000 0.190 225 E C 1.706 178.377 176.600 0.119 0.000 0.985 225 E CA 1.189 57.647 56.400 0.096 0.000 0.802 225 E CB -0.451 29.305 29.700 0.094 0.000 0.762 225 E HN 0.459 nan 8.360 nan 0.000 0.448 226 W N 2.144 123.459 121.300 0.025 0.000 2.313 226 W HA -0.290 4.373 4.660 0.004 0.000 0.293 226 W C 2.394 178.969 176.519 0.093 0.000 1.216 226 W CA 2.395 59.771 57.345 0.052 0.000 1.223 226 W CB -0.251 29.248 29.460 0.065 0.000 1.138 226 W HN 0.088 nan 8.180 nan 0.000 0.535 227 S N -0.216 115.524 115.700 0.066 0.000 2.383 227 S HA -0.202 4.270 4.470 0.003 0.000 0.227 227 S C 1.703 176.194 174.600 -0.181 0.000 1.026 227 S CA 1.377 59.527 58.200 -0.083 0.000 0.981 227 S CB -0.673 62.552 63.200 0.042 0.000 0.818 227 S HN 0.388 nan 8.310 nan 0.000 0.472 228 K N 1.979 122.295 120.400 -0.141 0.000 2.089 228 K HA -0.167 4.155 4.320 0.003 0.000 0.210 228 K C 2.067 178.505 176.600 -0.269 0.000 1.048 228 K CA 1.822 58.013 56.287 -0.159 0.000 0.926 228 K CB -0.326 32.108 32.500 -0.109 0.000 0.714 228 K HN 0.527 nan 8.250 nan 0.000 0.448 229 K N -0.232 119.920 120.400 -0.414 0.000 2.362 229 K HA -0.143 4.179 4.320 0.003 0.000 0.202 229 K C 0.302 176.400 176.600 -0.838 0.000 1.045 229 K CA 1.137 57.034 56.287 -0.651 0.000 0.936 229 K CB -0.164 31.804 32.500 -0.887 0.000 0.747 229 K HN 0.203 nan 8.250 nan 0.000 0.467 230 Y N 0.104 120.143 120.300 -0.434 0.000 2.698 230 Y HA 0.224 4.777 4.550 0.004 0.000 0.332 230 Y C -0.044 175.575 175.900 -0.468 0.000 1.119 230 Y CA -1.738 56.083 58.100 -0.466 0.000 1.109 230 Y CB 0.732 38.861 38.460 -0.552 0.000 1.308 230 Y HN -0.198 nan 8.280 nan 0.000 0.499 231 N N 0.440 118.874 118.700 -0.444 0.000 2.482 231 N HA 0.464 5.206 4.740 0.003 0.000 0.260 231 N C -1.303 173.855 175.510 -0.588 0.000 1.236 231 N CA -0.431 52.242 53.050 -0.629 0.000 0.938 231 N CB 0.988 38.754 38.487 -1.203 0.000 1.128 231 N HN 0.440 nan 8.380 nan 0.000 0.448 232 V N -2.047 117.634 119.914 -0.388 0.000 2.733 232 V HA 0.560 4.682 4.120 0.003 0.000 0.306 232 V C -0.553 175.371 176.094 -0.283 0.000 1.084 232 V CA -0.991 61.123 62.300 -0.310 0.000 0.905 232 V CB 1.880 33.543 31.823 -0.266 0.000 1.010 232 V HN 0.559 nan 8.190 nan 0.000 0.424 233 K N 2.398 122.679 120.400 -0.200 0.000 2.203 233 K HA 0.561 4.883 4.320 0.003 0.000 0.251 233 K C -1.340 175.105 176.600 -0.257 0.000 0.944 233 K CA -0.707 55.505 56.287 -0.126 0.000 0.829 233 K CB 1.401 33.926 32.500 0.042 0.000 1.125 233 K HN 1.003 nan 8.250 nan 0.000 0.430 234 H N 4.345 123.479 119.070 0.107 0.000 2.539 234 H HA 0.331 4.890 4.556 0.004 0.000 0.332 234 H C -0.494 174.895 175.328 0.101 0.000 1.031 234 H CA -0.570 55.534 56.048 0.093 0.000 1.206 234 H CB 1.026 30.829 29.762 0.068 0.000 1.446 234 H HN 0.317 nan 8.280 nan 0.000 0.496 255 V N 0.164 120.125 119.914 0.078 0.000 2.925 255 V HA 0.635 4.757 4.120 0.003 0.000 0.311 255 V C -1.200 174.973 176.094 0.132 0.000 1.104 255 V CA -0.947 61.380 62.300 0.045 0.000 0.954 255 V CB 2.170 33.965 31.823 -0.046 0.000 1.022 255 V HN 0.629 nan 8.190 nan 0.000 0.427 256 Y N 4.584 124.894 120.300 0.017 0.000 2.402 256 Y HA 0.685 5.237 4.550 0.003 0.000 0.332 256 Y C -0.305 175.669 175.900 0.123 0.000 0.960 256 Y CA -1.735 56.431 58.100 0.110 0.000 1.228 256 Y CB 1.118 39.679 38.460 0.170 0.000 1.120 256 Y HN 0.699 nan 8.280 nan 0.000 0.491 257 I N 9.375 129.826 120.570 -0.198 0.000 2.282 257 I HA 0.180 4.352 4.170 0.003 0.000 0.290 257 I C -0.733 175.150 176.117 -0.391 0.000 1.090 257 I CA -0.424 60.712 61.300 -0.273 0.000 1.231 257 I CB -0.397 37.554 38.000 -0.082 0.000 1.434 257 I HN 0.475 nan 8.210 nan 0.000 0.487 258 F N 5.673 125.237 119.950 -0.643 0.000 2.507 258 F HA 0.662 5.191 4.527 0.003 0.000 0.327 258 F C -0.151 175.348 175.800 -0.501 0.000 1.068 258 F CA -0.894 56.743 58.000 -0.605 0.000 0.965 258 F CB 0.829 39.456 39.000 -0.622 0.000 1.192 258 F HN 0.377 nan 8.300 nan 0.000 0.476 259 N N 0.000 118.311 118.700 -0.648 0.000 1.763 259 N HA 0.000 4.742 4.740 0.003 0.000 0.220 259 N CA 0.000 52.737 53.050 -0.522 0.000 0.885 259 N CB 0.000 37.944 38.487 -0.904 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667