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 1wxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLQQQIIKAL GAKPQINAEE EIRRSVDFLK SYLQTYPFIK SLVLGISGGQ DATA SEQUENCE DSTLAGKLCQ MAINELRLET GNESLQFIAV RLPYGVXXXE QDCQDAIAFI DATA SEQUENCE QPDRVLTVNI KGAVLASEQA LREAGIELSD FVRGNEKARE RMKAQYSIAG DATA SEQUENCE MTSGVVVGTD HAAEAITGFF TKYGDGGTDI NPLYRLNKRQ GKQLLAALAC DATA SEQUENCE PEHLYKXXXX XXXXXXXXXX XXEVALGVTY DNIDDYLEGK NVPQQVARTI DATA SEQUENCE ENWYLKTEHK RRPPITVFDD FWKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 L N 2.232 123.463 121.223 0.014 0.000 2.083 3 L HA -0.005 4.336 4.340 0.002 0.000 0.209 3 L C 2.181 179.051 176.870 -0.000 0.000 1.083 3 L CA 2.610 57.466 54.840 0.027 0.000 0.752 3 L CB -0.954 41.143 42.059 0.064 0.000 0.899 3 L HN 0.974 nan 8.230 nan 0.000 0.433 4 Q N -0.342 119.447 119.800 -0.019 0.000 2.050 4 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 4 Q C 2.088 177.969 176.000 -0.198 0.000 0.980 4 Q CA 1.993 57.693 55.803 -0.172 0.000 0.840 4 Q CB -0.067 28.409 28.738 -0.435 0.000 0.898 4 Q HN 0.608 nan 8.270 nan 0.000 0.424 5 Q N -0.082 119.635 119.800 -0.138 0.000 2.167 5 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 5 Q C 2.042 177.999 176.000 -0.071 0.000 0.970 5 Q CA 1.447 57.187 55.803 -0.106 0.000 0.855 5 Q CB -0.023 28.671 28.738 -0.074 0.000 0.911 5 Q HN 0.486 nan 8.270 nan 0.000 0.438 6 Q N 0.631 120.399 119.800 -0.052 0.000 2.079 6 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 6 Q C 1.986 177.958 176.000 -0.046 0.000 0.974 6 Q CA 0.995 56.785 55.803 -0.023 0.000 0.840 6 Q CB 0.076 28.820 28.738 0.010 0.000 0.898 6 Q HN 0.412 nan 8.270 nan 0.000 0.430 7 I N 0.437 120.930 120.570 -0.129 0.000 2.202 7 I HA -0.292 3.879 4.170 0.002 0.000 0.242 7 I C 2.223 178.276 176.117 -0.108 0.000 1.091 7 I CA 0.951 62.105 61.300 -0.243 0.000 1.368 7 I CB -0.239 37.525 38.000 -0.393 0.000 1.058 7 I HN 0.279 nan 8.210 nan 0.000 0.410 8 I N 0.850 121.363 120.570 -0.095 0.000 2.208 8 I HA -0.353 3.818 4.170 0.002 0.000 0.245 8 I C 2.673 178.761 176.117 -0.048 0.000 1.097 8 I CA 1.559 62.813 61.300 -0.077 0.000 1.363 8 I CB -0.400 37.536 38.000 -0.106 0.000 1.051 8 I HN 0.240 nan 8.210 nan 0.000 0.413 9 K N 1.273 121.653 120.400 -0.034 0.000 2.057 9 K HA -0.159 4.162 4.320 0.002 0.000 0.206 9 K C 2.196 178.810 176.600 0.023 0.000 1.050 9 K CA 1.386 57.667 56.287 -0.008 0.000 0.935 9 K CB -0.072 32.426 32.500 -0.003 0.000 0.715 9 K HN 0.280 nan 8.250 nan 0.000 0.439 10 A N 1.179 124.025 122.820 0.043 0.000 1.933 10 A HA -0.071 4.250 4.320 0.002 0.000 0.218 10 A C 1.952 179.611 177.584 0.126 0.000 1.175 10 A CA 1.122 53.220 52.037 0.102 0.000 0.628 10 A CB -0.375 18.722 19.000 0.163 0.000 0.814 10 A HN 0.333 nan 8.150 nan 0.000 0.444 11 L N -1.396 119.861 121.223 0.056 0.000 2.558 11 L HA 0.198 4.539 4.340 0.002 0.000 0.225 11 L C 1.630 178.407 176.870 -0.154 0.000 1.128 11 L CA 0.470 55.280 54.840 -0.049 0.000 0.868 11 L CB -0.298 41.705 42.059 -0.094 0.000 1.006 11 L HN 0.567 nan 8.230 nan 0.000 0.454 12 G N 0.866 109.636 108.800 -0.051 0.000 2.160 12 G HA2 -0.287 3.674 3.960 0.002 0.000 0.251 12 G HA3 -0.287 3.674 3.960 0.002 0.000 0.251 12 G C 0.388 175.236 174.900 -0.087 0.000 1.008 12 G CA 0.193 45.262 45.100 -0.052 0.000 0.724 12 G HN 0.506 nan 8.290 nan 0.000 0.514 13 A N -0.488 122.277 122.820 -0.093 0.000 2.371 13 A HA 0.695 5.016 4.320 0.002 0.000 0.257 13 A C 0.548 178.094 177.584 -0.063 0.000 1.089 13 A CA 0.393 52.380 52.037 -0.083 0.000 0.794 13 A CB 0.558 19.515 19.000 -0.071 0.000 1.029 13 A HN 0.456 nan 8.150 nan 0.000 0.488 14 K N 2.026 122.391 120.400 -0.058 0.000 2.267 14 K HA 0.417 4.738 4.320 0.002 0.000 0.246 14 K C -2.139 174.433 176.600 -0.046 0.000 0.954 14 K CA -1.775 54.483 56.287 -0.049 0.000 0.824 14 K CB 1.850 34.324 32.500 -0.045 0.000 1.167 14 K HN 0.287 nan 8.250 nan 0.000 0.431 15 P HA -0.189 nan 4.420 nan 0.000 0.217 15 P C -0.706 176.574 177.300 -0.034 0.000 1.150 15 P CA 1.212 64.288 63.100 -0.039 0.000 0.832 15 P CB 0.294 31.971 31.700 -0.038 0.000 0.787 16 Q N -0.713 119.067 119.800 -0.034 0.000 2.435 16 Q HA 0.604 4.945 4.340 0.002 0.000 0.282 16 Q C -1.301 174.678 176.000 -0.035 0.000 1.020 16 Q CA -1.149 54.635 55.803 -0.033 0.000 0.820 16 Q CB 1.839 30.561 28.738 -0.027 0.000 1.436 16 Q HN -0.060 nan 8.270 nan 0.000 0.395 17 I N -1.818 118.730 120.570 -0.037 0.000 3.074 17 I HA 0.596 4.767 4.170 0.002 0.000 0.310 17 I C -1.378 174.718 176.117 -0.035 0.000 1.153 17 I CA -1.010 60.267 61.300 -0.037 0.000 0.993 17 I CB 2.236 40.209 38.000 -0.045 0.000 1.237 17 I HN 0.733 nan 8.210 nan 0.000 0.443 18 N N 2.197 120.879 118.700 -0.031 0.000 2.426 18 N HA 0.633 5.374 4.740 0.002 0.000 0.257 18 N C 0.832 176.323 175.510 -0.032 0.000 1.002 18 N CA 0.157 53.191 53.050 -0.028 0.000 0.942 18 N CB 1.853 40.327 38.487 -0.022 0.000 1.112 18 N HN 0.915 nan 8.380 nan 0.000 0.499 19 A N 3.670 126.468 122.820 -0.036 0.000 1.873 19 A HA -0.199 4.122 4.320 0.002 0.000 0.218 19 A C 1.864 179.430 177.584 -0.031 0.000 1.193 19 A CA 1.388 53.401 52.037 -0.041 0.000 0.629 19 A CB -0.547 18.425 19.000 -0.046 0.000 0.826 19 A HN 0.783 nan 8.150 nan 0.000 0.447 20 E N -0.561 119.625 120.200 -0.023 0.000 2.085 20 E HA -0.233 4.118 4.350 0.002 0.000 0.194 20 E C 1.986 178.577 176.600 -0.015 0.000 0.994 20 E CA 1.465 57.854 56.400 -0.017 0.000 0.801 20 E CB -0.404 29.288 29.700 -0.013 0.000 0.743 20 E HN 0.875 nan 8.360 nan 0.000 0.453 21 E N 0.567 120.757 120.200 -0.016 0.000 2.077 21 E HA -0.188 4.163 4.350 0.002 0.000 0.193 21 E C 1.774 178.366 176.600 -0.014 0.000 0.989 21 E CA 0.940 57.332 56.400 -0.014 0.000 0.800 21 E CB 0.207 29.898 29.700 -0.015 0.000 0.746 21 E HN 0.061 nan 8.360 nan 0.000 0.452 22 E N 0.482 120.669 120.200 -0.021 0.000 2.150 22 E HA -0.132 4.219 4.350 0.002 0.000 0.193 22 E C 2.200 178.791 176.600 -0.015 0.000 0.985 22 E CA 0.633 57.019 56.400 -0.023 0.000 0.814 22 E CB -0.140 29.538 29.700 -0.036 0.000 0.752 22 E HN 0.461 nan 8.360 nan 0.000 0.466 23 I N 0.792 121.351 120.570 -0.018 0.000 2.179 23 I HA -0.268 3.903 4.170 0.002 0.000 0.242 23 I C 2.595 178.709 176.117 -0.004 0.000 1.088 23 I CA 0.981 62.272 61.300 -0.015 0.000 1.357 23 I CB -0.140 37.848 38.000 -0.019 0.000 1.051 23 I HN 0.005 nan 8.210 nan 0.000 0.409 24 R N 1.335 121.833 120.500 -0.002 0.000 2.092 24 R HA -0.142 4.199 4.340 0.002 0.000 0.231 24 R C 2.286 178.601 176.300 0.025 0.000 1.119 24 R CA 1.481 57.584 56.100 0.007 0.000 0.970 24 R CB -0.615 29.687 30.300 0.003 0.000 0.864 24 R HN 0.205 nan 8.270 nan 0.000 0.440 25 R N -0.416 120.097 120.500 0.022 0.000 2.073 25 R HA -0.067 4.274 4.340 0.002 0.000 0.234 25 R C 1.955 178.307 176.300 0.086 0.000 1.134 25 R CA 1.968 58.090 56.100 0.036 0.000 0.952 25 R CB -0.259 30.043 30.300 0.004 0.000 0.850 25 R HN 0.241 nan 8.270 nan 0.000 0.433 26 S N -0.132 115.615 115.700 0.078 0.000 2.368 26 S HA -0.081 4.390 4.470 0.002 0.000 0.224 26 S C 1.933 176.620 174.600 0.145 0.000 1.029 26 S CA 1.220 59.508 58.200 0.147 0.000 0.988 26 S CB -0.046 63.204 63.200 0.083 0.000 0.838 26 S HN 0.151 nan 8.310 nan 0.000 0.462 27 V N 2.295 122.245 119.914 0.060 0.000 2.295 27 V HA -0.168 3.953 4.120 0.002 0.000 0.246 27 V C 2.006 178.121 176.094 0.036 0.000 1.049 27 V CA 1.818 64.128 62.300 0.017 0.000 1.024 27 V CB -0.681 31.135 31.823 -0.013 0.000 0.648 27 V HN 0.344 nan 8.190 nan 0.000 0.447 28 D N -0.615 119.824 120.400 0.064 0.000 2.219 28 D HA -0.141 4.500 4.640 0.002 0.000 0.205 28 D C 1.782 178.163 176.300 0.134 0.000 0.970 28 D CA 0.901 54.944 54.000 0.072 0.000 0.851 28 D CB -0.237 40.602 40.800 0.065 0.000 0.943 28 D HN 0.458 nan 8.370 nan 0.000 0.488 29 F N 1.263 121.221 119.950 0.014 0.000 2.102 29 F HA -0.095 4.434 4.527 0.002 0.000 0.298 29 F C 1.909 177.743 175.800 0.056 0.000 1.105 29 F CA 1.151 59.172 58.000 0.034 0.000 1.239 29 F CB -0.618 38.392 39.000 0.015 0.000 0.991 29 F HN -0.108 nan 8.300 nan 0.000 0.474 30 L N 0.268 121.344 121.223 -0.245 0.000 2.046 30 L HA -0.225 4.116 4.340 0.002 0.000 0.208 30 L C 2.529 179.312 176.870 -0.144 0.000 1.077 30 L CA 1.672 56.312 54.840 -0.334 0.000 0.747 30 L CB -0.754 41.182 42.059 -0.205 0.000 0.896 30 L HN 0.089 nan 8.230 nan 0.000 0.432 31 K N -0.576 119.783 120.400 -0.068 0.000 2.026 31 K HA -0.178 4.143 4.320 0.002 0.000 0.208 31 K C 2.410 178.995 176.600 -0.024 0.000 1.048 31 K CA 1.659 57.923 56.287 -0.038 0.000 0.929 31 K CB -0.329 32.158 32.500 -0.021 0.000 0.713 31 K HN 0.109 nan 8.250 nan 0.000 0.439 32 S N 0.159 115.863 115.700 0.006 0.000 2.382 32 S HA -0.193 4.278 4.470 0.002 0.000 0.228 32 S C 1.909 176.514 174.600 0.008 0.000 1.027 32 S CA 1.000 59.213 58.200 0.021 0.000 0.991 32 S CB -0.304 62.949 63.200 0.088 0.000 0.823 32 S HN 0.349 nan 8.310 nan 0.000 0.469 33 Y N 1.755 121.991 120.300 -0.108 0.000 2.145 33 Y HA 0.004 4.554 4.550 0.001 0.000 0.286 33 Y C 2.019 177.898 175.900 -0.034 0.000 1.145 33 Y CA 1.697 59.757 58.100 -0.066 0.000 1.148 33 Y CB -0.356 37.966 38.460 -0.230 0.000 0.981 33 Y HN 0.233 nan 8.280 nan 0.000 0.507 34 L N -0.359 120.865 121.223 0.002 0.000 2.131 34 L HA -0.274 4.067 4.340 0.002 0.000 0.210 34 L C 2.321 179.109 176.870 -0.137 0.000 1.092 34 L CA 1.525 56.322 54.840 -0.072 0.000 0.759 34 L CB -0.545 41.484 42.059 -0.050 0.000 0.903 34 L HN 0.317 nan 8.230 nan 0.000 0.435 35 Q N -0.969 118.758 119.800 -0.122 0.000 2.172 35 Q HA -0.130 4.211 4.340 0.002 0.000 0.200 35 Q C 2.064 177.939 176.000 -0.207 0.000 0.964 35 Q CA 1.699 57.423 55.803 -0.131 0.000 0.855 35 Q CB -0.039 28.644 28.738 -0.091 0.000 0.918 35 Q HN 0.447 nan 8.270 nan 0.000 0.444 36 T N -0.502 113.867 114.554 -0.308 0.000 2.985 36 T HA -0.060 4.291 4.350 0.002 0.000 0.266 36 T C -0.215 174.005 174.700 -0.800 0.000 1.076 36 T CA 0.882 62.662 62.100 -0.533 0.000 1.135 36 T CB 0.050 68.532 68.868 -0.644 0.000 0.890 36 T HN 0.179 nan 8.240 nan 0.000 0.480 37 Y N 1.215 121.258 120.300 -0.428 0.000 2.658 37 Y HA 0.298 4.848 4.550 0.001 0.000 0.362 37 Y C -1.858 173.609 175.900 -0.721 0.000 1.017 37 Y CA -3.014 54.704 58.100 -0.636 0.000 1.134 37 Y CB 1.073 38.974 38.460 -0.931 0.000 1.144 37 Y HN 0.034 nan 8.280 nan 0.000 0.655 38 P HA -0.228 nan 4.420 nan 0.000 0.222 38 P C 1.101 178.352 177.300 -0.082 0.000 1.142 38 P CA 1.396 64.413 63.100 -0.138 0.000 0.788 38 P CB -0.178 31.500 31.700 -0.036 0.000 0.767 39 F N -1.130 118.847 119.950 0.044 0.000 2.604 39 F HA 0.183 4.711 4.527 0.001 0.000 0.298 39 F C 1.136 176.959 175.800 0.038 0.000 1.131 39 F CA -0.563 57.459 58.000 0.038 0.000 1.457 39 F CB -1.466 37.560 39.000 0.044 0.000 1.095 39 F HN -0.280 nan 8.300 nan 0.000 0.574 40 I N 2.197 122.556 120.570 -0.350 0.000 2.396 40 I HA 0.105 4.276 4.170 0.002 0.000 0.289 40 I C 0.766 176.841 176.117 -0.071 0.000 1.056 40 I CA 0.102 61.300 61.300 -0.171 0.000 1.365 40 I CB 1.205 39.058 38.000 -0.245 0.000 1.407 40 I HN 0.161 nan 8.210 nan 0.000 0.509 41 K N 3.164 123.557 120.400 -0.010 0.000 2.391 41 K HA 0.236 4.557 4.320 0.002 0.000 0.197 41 K C -0.079 176.522 176.600 0.002 0.000 1.087 41 K CA 0.134 56.419 56.287 -0.002 0.000 1.012 41 K CB 0.674 33.182 32.500 0.014 0.000 0.925 41 K HN 0.523 nan 8.250 nan 0.000 0.547 42 S N 0.653 116.355 115.700 0.002 0.000 2.569 42 S HA 0.496 4.967 4.470 0.002 0.000 0.280 42 S C -0.991 173.620 174.600 0.018 0.000 1.111 42 S CA -0.849 57.357 58.200 0.010 0.000 0.887 42 S CB 1.940 65.135 63.200 -0.010 0.000 1.095 42 S HN 0.028 nan 8.310 nan 0.000 0.476 43 L N 2.177 123.443 121.223 0.073 0.000 2.313 43 L HA 0.652 4.993 4.340 0.002 0.000 0.283 43 L C -1.089 175.853 176.870 0.121 0.000 1.013 43 L CA -0.851 54.056 54.840 0.112 0.000 0.816 43 L CB 1.604 43.777 42.059 0.190 0.000 1.236 43 L HN 0.354 nan 8.230 nan 0.000 0.419 44 V N 4.663 124.595 119.914 0.029 0.000 2.459 44 V HA 0.545 4.666 4.120 0.002 0.000 0.295 44 V C -0.521 175.585 176.094 0.020 0.000 1.029 44 V CA -0.581 61.694 62.300 -0.042 0.000 0.874 44 V CB 2.144 33.898 31.823 -0.114 0.000 0.985 44 V HN 0.487 nan 8.190 nan 0.000 0.438 45 L N 4.237 125.481 121.223 0.036 0.000 2.464 45 L HA 0.877 5.218 4.340 0.002 0.000 0.266 45 L C 0.196 177.094 176.870 0.048 0.000 0.965 45 L CA 0.054 54.956 54.840 0.104 0.000 0.833 45 L CB 2.040 44.281 42.059 0.304 0.000 1.296 45 L HN 0.694 nan 8.230 nan 0.000 0.405 46 G N 5.416 114.242 108.800 0.044 0.000 2.380 46 G HA2 0.501 4.462 3.960 0.002 0.000 0.262 46 G HA3 0.501 4.462 3.960 0.002 0.000 0.262 46 G C -0.558 174.380 174.900 0.063 0.000 1.243 46 G CA -0.383 44.740 45.100 0.037 0.000 0.865 46 G HN 0.456 nan 8.290 nan 0.000 0.513 47 I N 2.550 123.154 120.570 0.056 0.000 2.354 47 I HA 0.205 4.376 4.170 0.002 0.000 0.292 47 I C 1.081 177.235 176.117 0.063 0.000 0.989 47 I CA -0.568 60.777 61.300 0.075 0.000 1.188 47 I CB 1.479 39.525 38.000 0.078 0.000 1.342 47 I HN 0.595 nan 8.210 nan 0.000 0.457 48 S N 2.730 118.470 115.700 0.067 0.000 2.526 48 S HA 0.283 4.754 4.470 0.002 0.000 0.220 48 S C 1.235 175.871 174.600 0.060 0.000 1.017 48 S CA 0.364 58.601 58.200 0.061 0.000 0.930 48 S CB 0.871 64.107 63.200 0.060 0.000 0.856 48 S HN 1.027 nan 8.310 nan 0.000 0.497 49 G N 0.622 109.461 108.800 0.064 0.000 2.194 49 G HA2 -0.074 3.887 3.960 0.002 0.000 0.236 49 G HA3 -0.074 3.887 3.960 0.002 0.000 0.236 49 G C 0.458 175.387 174.900 0.047 0.000 0.987 49 G CA -0.189 44.946 45.100 0.057 0.000 0.635 49 G HN 1.077 nan 8.290 nan 0.000 0.520 50 G N -0.807 108.025 108.800 0.054 0.000 2.562 50 G HA2 0.500 4.461 3.960 0.002 0.000 0.275 50 G HA3 0.500 4.461 3.960 0.002 0.000 0.275 50 G C 0.771 175.698 174.900 0.044 0.000 1.196 50 G CA 0.827 45.956 45.100 0.048 0.000 0.908 50 G HN 0.466 nan 8.290 nan 0.000 0.524 51 Q N -0.476 119.342 119.800 0.031 0.000 2.045 51 Q HA -0.212 4.129 4.340 0.002 0.000 0.206 51 Q C 1.698 177.701 176.000 0.005 0.000 0.991 51 Q CA 2.375 58.186 55.803 0.015 0.000 0.851 51 Q CB -0.158 28.569 28.738 -0.019 0.000 0.911 51 Q HN 0.626 nan 8.270 nan 0.000 0.418 52 D N 0.124 120.533 120.400 0.014 0.000 2.092 52 D HA -0.162 4.479 4.640 0.002 0.000 0.193 52 D C 2.137 178.471 176.300 0.057 0.000 0.994 52 D CA 1.975 55.998 54.000 0.039 0.000 0.828 52 D CB -0.492 40.383 40.800 0.125 0.000 0.963 52 D HN 0.442 nan 8.370 nan 0.000 0.450 53 S N -0.520 115.223 115.700 0.071 0.000 2.428 53 S HA -0.079 4.392 4.470 0.002 0.000 0.230 53 S C 2.001 176.656 174.600 0.092 0.000 1.014 53 S CA 1.187 59.436 58.200 0.082 0.000 0.957 53 S CB -0.514 62.739 63.200 0.088 0.000 0.784 53 S HN 0.117 nan 8.310 nan 0.000 0.499 54 T N 2.804 117.415 114.554 0.094 0.000 2.737 54 T HA 0.061 4.412 4.350 0.002 0.000 0.265 54 T C 1.659 176.445 174.700 0.145 0.000 1.038 54 T CA 1.326 63.511 62.100 0.141 0.000 1.144 54 T CB -0.528 68.421 68.868 0.135 0.000 0.866 54 T HN 0.325 nan 8.240 nan 0.000 0.434 55 L N 1.609 122.882 121.223 0.083 0.000 2.027 55 L HA 0.136 4.477 4.340 0.002 0.000 0.206 55 L C 2.600 179.473 176.870 0.005 0.000 1.074 55 L CA 1.987 56.856 54.840 0.048 0.000 0.745 55 L CB -1.152 40.895 42.059 -0.019 0.000 0.898 55 L HN 0.204 nan 8.230 nan 0.000 0.433 56 A N -0.442 122.380 122.820 0.004 0.000 1.902 56 A HA -0.072 4.249 4.320 0.002 0.000 0.217 56 A C 2.334 179.853 177.584 -0.108 0.000 1.181 56 A CA 1.579 53.600 52.037 -0.027 0.000 0.623 56 A CB -1.625 17.385 19.000 0.015 0.000 0.818 56 A HN 0.555 nan 8.150 nan 0.000 0.443 57 G N -0.269 108.494 108.800 -0.062 0.000 2.418 57 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 57 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 57 G C 1.634 176.313 174.900 -0.367 0.000 1.158 57 G CA 1.467 46.466 45.100 -0.169 0.000 0.771 57 G HN 0.534 nan 8.290 nan 0.000 0.545 58 K N 0.432 120.708 120.400 -0.207 0.000 2.057 58 K HA 0.099 4.420 4.320 0.002 0.000 0.207 58 K C 2.447 178.882 176.600 -0.275 0.000 1.049 58 K CA 0.868 56.984 56.287 -0.284 0.000 0.931 58 K CB -0.527 31.831 32.500 -0.237 0.000 0.714 58 K HN 0.357 nan 8.250 nan 0.000 0.440 59 L N -0.321 120.774 121.223 -0.213 0.000 2.093 59 L HA -0.215 4.125 4.340 0.002 0.000 0.208 59 L C 2.443 179.160 176.870 -0.256 0.000 1.085 59 L CA 1.013 55.746 54.840 -0.179 0.000 0.755 59 L CB -0.494 41.503 42.059 -0.105 0.000 0.904 59 L HN 0.262 nan 8.230 nan 0.000 0.435 60 C N -0.682 118.368 119.300 -0.417 0.000 2.446 60 C HA -0.165 4.296 4.460 0.002 0.000 0.277 60 C C 2.875 177.542 174.990 -0.537 0.000 1.275 60 C CA 0.697 59.389 59.018 -0.542 0.000 1.727 60 C CB -0.524 26.652 27.740 -0.940 0.000 2.010 60 C HN 0.509 nan 8.230 nan 0.000 0.486 61 Q N 0.494 119.909 119.800 -0.641 0.000 2.119 61 Q HA -0.054 4.287 4.340 0.002 0.000 0.201 61 Q C 2.075 177.965 176.000 -0.184 0.000 0.972 61 Q CA 1.736 57.347 55.803 -0.321 0.000 0.847 61 Q CB -0.391 28.212 28.738 -0.224 0.000 0.903 61 Q HN 0.639 nan 8.270 nan 0.000 0.433 62 M N -0.948 118.535 119.600 -0.196 0.000 2.086 62 M HA -0.138 4.343 4.480 0.002 0.000 0.261 62 M C 2.130 178.370 176.300 -0.100 0.000 1.067 62 M CA 1.529 56.752 55.300 -0.128 0.000 1.116 62 M CB -0.417 32.111 32.600 -0.119 0.000 1.348 62 M HN 0.300 nan 8.290 nan 0.000 0.407 63 A N 0.806 123.556 122.820 -0.115 0.000 1.883 63 A HA -0.165 4.156 4.320 0.002 0.000 0.217 63 A C 2.043 179.588 177.584 -0.066 0.000 1.186 63 A CA 1.477 53.462 52.037 -0.086 0.000 0.624 63 A CB -0.778 18.161 19.000 -0.101 0.000 0.822 63 A HN 0.386 nan 8.150 nan 0.000 0.444 64 I N 0.498 121.027 120.570 -0.068 0.000 2.226 64 I HA -0.235 3.936 4.170 0.002 0.000 0.245 64 I C 2.090 178.192 176.117 -0.024 0.000 1.100 64 I CA 1.526 62.808 61.300 -0.029 0.000 1.374 64 I CB -1.922 36.085 38.000 0.012 0.000 1.057 64 I HN 0.463 nan 8.210 nan 0.000 0.413 65 N N 0.591 119.270 118.700 -0.034 0.000 2.069 65 N HA -0.220 4.521 4.740 0.002 0.000 0.191 65 N C 1.688 177.182 175.510 -0.027 0.000 1.031 65 N CA 1.355 54.389 53.050 -0.028 0.000 0.852 65 N CB -0.064 38.399 38.487 -0.039 0.000 1.018 65 N HN 0.458 nan 8.380 nan 0.000 0.423 66 E N 0.612 120.793 120.200 -0.033 0.000 2.077 66 E HA -0.135 4.216 4.350 0.002 0.000 0.193 66 E C 1.961 178.547 176.600 -0.023 0.000 0.989 66 E CA 0.614 56.998 56.400 -0.027 0.000 0.800 66 E CB 0.032 29.714 29.700 -0.029 0.000 0.746 66 E HN 0.245 nan 8.360 nan 0.000 0.452 67 L N 0.975 122.182 121.223 -0.026 0.000 2.042 67 L HA -0.180 4.161 4.340 0.002 0.000 0.210 67 L C 2.362 179.220 176.870 -0.019 0.000 1.076 67 L CA 1.643 56.468 54.840 -0.024 0.000 0.749 67 L CB -0.924 41.119 42.059 -0.027 0.000 0.893 67 L HN 0.153 nan 8.230 nan 0.000 0.432 68 R N -0.604 119.887 120.500 -0.016 0.000 2.096 68 R HA -0.148 4.193 4.340 0.002 0.000 0.235 68 R C 2.293 178.586 176.300 -0.011 0.000 1.127 68 R CA 1.000 57.093 56.100 -0.011 0.000 0.968 68 R CB -0.231 30.064 30.300 -0.007 0.000 0.861 68 R HN 0.345 nan 8.270 nan 0.000 0.440 69 L N 0.298 121.514 121.223 -0.013 0.000 2.072 69 L HA -0.144 4.197 4.340 0.002 0.000 0.205 69 L C 2.052 178.915 176.870 -0.012 0.000 1.079 69 L CA 1.426 56.259 54.840 -0.012 0.000 0.752 69 L CB -0.308 41.743 42.059 -0.012 0.000 0.906 69 L HN 0.200 nan 8.230 nan 0.000 0.436 70 E N -0.682 119.510 120.200 -0.014 0.000 2.152 70 E HA -0.143 4.208 4.350 0.002 0.000 0.192 70 E C 1.931 178.523 176.600 -0.014 0.000 0.983 70 E CA 1.647 58.039 56.400 -0.014 0.000 0.818 70 E CB 0.072 29.763 29.700 -0.015 0.000 0.758 70 E HN 0.551 nan 8.360 nan 0.000 0.467 71 T N -4.150 110.395 114.554 -0.015 0.000 2.990 71 T HA 0.281 4.632 4.350 0.002 0.000 0.249 71 T C 1.608 176.300 174.700 -0.012 0.000 1.039 71 T CA 0.357 62.448 62.100 -0.015 0.000 1.036 71 T CB 0.799 69.655 68.868 -0.019 0.000 0.994 71 T HN 0.222 nan 8.240 nan 0.000 0.489 72 G N 2.060 110.854 108.800 -0.010 0.000 2.148 72 G HA2 -0.270 3.691 3.960 0.002 0.000 0.254 72 G HA3 -0.270 3.691 3.960 0.002 0.000 0.254 72 G C 0.023 174.919 174.900 -0.007 0.000 0.981 72 G CA 0.069 45.164 45.100 -0.008 0.000 0.670 72 G HN 0.748 nan 8.290 nan 0.000 0.528 73 N N 0.954 119.649 118.700 -0.008 0.000 2.448 73 N HA 0.267 5.008 4.740 0.002 0.000 0.250 73 N C 1.202 176.710 175.510 -0.005 0.000 1.136 73 N CA -0.255 52.791 53.050 -0.007 0.000 0.953 73 N CB 0.495 38.976 38.487 -0.010 0.000 1.251 73 N HN 0.238 nan 8.380 nan 0.000 0.502 74 E N 0.793 120.992 120.200 -0.002 0.000 2.511 74 E HA -0.050 4.301 4.350 0.002 0.000 0.196 74 E C 1.152 177.752 176.600 0.001 0.000 1.066 74 E CA 0.275 56.675 56.400 -0.001 0.000 0.871 74 E CB 0.000 29.700 29.700 -0.001 0.000 0.863 74 E HN 0.686 nan 8.360 nan 0.000 0.520 75 S N -0.504 115.196 115.700 0.001 0.000 2.558 75 S HA 0.084 4.555 4.470 0.002 0.000 0.217 75 S C 1.032 175.634 174.600 0.003 0.000 0.975 75 S CA -0.212 57.990 58.200 0.003 0.000 0.912 75 S CB -0.162 63.041 63.200 0.006 0.000 0.776 75 S HN 0.065 nan 8.310 nan 0.000 0.526 76 L N 2.627 123.852 121.223 0.003 0.000 2.426 76 L HA 0.374 4.715 4.340 0.002 0.000 0.271 76 L C 0.180 177.060 176.870 0.017 0.000 1.169 76 L CA -0.165 54.679 54.840 0.006 0.000 0.836 76 L CB 0.510 42.570 42.059 0.001 0.000 1.112 76 L HN 0.491 nan 8.230 nan 0.000 0.465 77 Q N 2.545 122.362 119.800 0.028 0.000 2.391 77 Q HA 0.447 4.788 4.340 0.002 0.000 0.279 77 Q C -1.519 174.538 176.000 0.096 0.000 1.028 77 Q CA -0.882 54.947 55.803 0.044 0.000 0.836 77 Q CB 2.152 30.893 28.738 0.005 0.000 1.414 77 Q HN 0.383 nan 8.270 nan 0.000 0.397 78 F N 3.083 123.010 119.950 -0.038 0.000 2.415 78 F HA 0.606 5.135 4.527 0.002 0.000 0.348 78 F C -1.380 174.398 175.800 -0.037 0.000 1.119 78 F CA -1.382 56.593 58.000 -0.042 0.000 1.069 78 F CB 0.864 39.836 39.000 -0.047 0.000 1.124 78 F HN 0.568 nan 8.300 nan 0.000 0.472 79 I N 6.649 126.795 120.570 -0.706 0.000 2.354 79 I HA 0.458 4.629 4.170 0.002 0.000 0.286 79 I C -0.180 175.396 176.117 -0.902 0.000 1.007 79 I CA -0.829 60.081 61.300 -0.650 0.000 1.167 79 I CB 1.269 39.092 38.000 -0.295 0.000 1.320 79 I HN 0.779 nan 8.210 nan 0.000 0.458 80 A N 6.916 129.243 122.820 -0.822 0.000 2.301 80 A HA 0.709 5.030 4.320 0.002 0.000 0.298 80 A C -0.385 177.060 177.584 -0.231 0.000 1.185 80 A CA -0.383 51.355 52.037 -0.499 0.000 0.830 80 A CB 0.743 19.565 19.000 -0.297 0.000 1.112 80 A HN 0.480 nan 8.150 nan 0.000 0.508 81 V N 3.936 123.771 119.914 -0.132 0.000 2.409 81 V HA 0.397 4.518 4.120 0.002 0.000 0.291 81 V C 0.134 176.213 176.094 -0.025 0.000 1.020 81 V CA -0.644 61.612 62.300 -0.074 0.000 0.848 81 V CB 1.364 33.150 31.823 -0.061 0.000 0.990 81 V HN 0.943 nan 8.190 nan 0.000 0.430 82 R N 4.688 125.179 120.500 -0.016 0.000 2.254 82 R HA 0.641 4.982 4.340 0.002 0.000 0.318 82 R C -0.919 175.390 176.300 0.015 0.000 1.031 82 R CA -0.479 55.626 56.100 0.008 0.000 0.905 82 R CB 1.226 31.531 30.300 0.009 0.000 1.050 82 R HN 0.612 nan 8.270 nan 0.000 0.456 83 L N 5.027 126.268 121.223 0.031 0.000 2.637 83 L HA 0.305 4.646 4.340 0.002 0.000 0.241 83 L C -2.068 174.840 176.870 0.064 0.000 1.398 83 L CA -1.675 53.190 54.840 0.043 0.000 0.895 83 L CB 1.119 43.206 42.059 0.047 0.000 1.183 83 L HN 0.365 nan 8.230 nan 0.000 0.497 84 P HA -0.049 nan 4.420 nan 0.000 0.275 84 P C -1.215 176.150 177.300 0.108 0.000 1.228 84 P CA -0.137 63.008 63.100 0.075 0.000 0.786 84 P CB 0.992 32.718 31.700 0.042 0.000 0.927 85 Y N 2.468 122.773 120.300 0.009 0.000 2.700 85 Y HA 0.446 4.997 4.550 0.002 0.000 0.333 85 Y C 1.081 176.986 175.900 0.007 0.000 1.036 85 Y CA 1.070 59.174 58.100 0.007 0.000 1.287 85 Y CB -0.200 38.263 38.460 0.006 0.000 1.132 85 Y HN 0.912 nan 8.280 nan 0.000 0.510 86 G N 2.816 111.442 108.800 -0.290 0.000 2.536 86 G HA2 -0.262 3.699 3.960 0.002 0.000 0.277 86 G HA3 -0.262 3.699 3.960 0.002 0.000 0.277 86 G C -0.759 174.092 174.900 -0.082 0.000 1.155 86 G CA -0.034 44.925 45.100 -0.235 0.000 0.960 86 G HN 1.093 nan 8.290 nan 0.000 0.544 92 Q N 1.883 121.711 119.800 0.047 0.000 2.077 92 Q HA -0.195 4.146 4.340 0.002 0.000 0.206 92 Q C 1.363 177.412 176.000 0.083 0.000 0.989 92 Q CA 2.348 58.185 55.803 0.057 0.000 0.853 92 Q CB -0.077 28.689 28.738 0.047 0.000 0.907 92 Q HN 0.153 nan 8.270 nan 0.000 0.418 93 D N -1.176 119.274 120.400 0.082 0.000 2.117 93 D HA -0.124 4.517 4.640 0.002 0.000 0.198 93 D C 1.911 178.254 176.300 0.071 0.000 0.982 93 D CA 1.238 55.289 54.000 0.085 0.000 0.828 93 D CB -0.507 40.333 40.800 0.067 0.000 0.967 93 D HN 0.320 nan 8.370 nan 0.000 0.464 94 C N 0.806 120.145 119.300 0.065 0.000 2.432 94 C HA -0.096 4.365 4.460 0.002 0.000 0.277 94 C C 2.613 177.645 174.990 0.071 0.000 1.249 94 C CA 0.411 59.468 59.018 0.065 0.000 1.725 94 C CB -0.627 27.145 27.740 0.054 0.000 2.028 94 C HN 0.368 nan 8.230 nan 0.000 0.477 95 Q N 0.820 120.660 119.800 0.068 0.000 2.084 95 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 95 Q C 1.695 177.748 176.000 0.089 0.000 0.978 95 Q CA 1.589 57.433 55.803 0.068 0.000 0.844 95 Q CB -0.679 28.093 28.738 0.058 0.000 0.898 95 Q HN 0.648 nan 8.270 nan 0.000 0.426 96 D N 0.446 120.909 120.400 0.105 0.000 2.117 96 D HA -0.082 4.559 4.640 0.002 0.000 0.198 96 D C 1.746 178.125 176.300 0.131 0.000 0.982 96 D CA 1.377 55.453 54.000 0.128 0.000 0.828 96 D CB -0.152 40.754 40.800 0.177 0.000 0.967 96 D HN 0.235 nan 8.370 nan 0.000 0.464 97 A N 0.740 123.630 122.820 0.116 0.000 1.902 97 A HA -0.131 4.190 4.320 0.002 0.000 0.217 97 A C 2.367 180.069 177.584 0.197 0.000 1.181 97 A CA 0.881 53.019 52.037 0.169 0.000 0.623 97 A CB -0.736 18.342 19.000 0.129 0.000 0.818 97 A HN 0.191 nan 8.150 nan 0.000 0.443 98 I N -0.223 120.428 120.570 0.135 0.000 2.286 98 I HA -0.292 3.879 4.170 0.002 0.000 0.248 98 I C 2.914 179.095 176.117 0.108 0.000 1.115 98 I CA 1.058 62.424 61.300 0.110 0.000 1.392 98 I CB -0.294 37.751 38.000 0.074 0.000 1.065 98 I HN 0.370 nan 8.210 nan 0.000 0.418 99 A N 0.410 123.304 122.820 0.123 0.000 1.969 99 A HA -0.239 4.082 4.320 0.002 0.000 0.218 99 A C 2.169 179.848 177.584 0.159 0.000 1.169 99 A CA 1.322 53.431 52.037 0.119 0.000 0.635 99 A CB -0.758 18.312 19.000 0.117 0.000 0.810 99 A HN 0.488 nan 8.150 nan 0.000 0.445 100 F N 0.373 120.347 119.950 0.040 0.000 2.187 100 F HA 0.029 4.557 4.527 0.001 0.000 0.295 100 F C 1.789 177.608 175.800 0.032 0.000 1.091 100 F CA 1.132 59.151 58.000 0.032 0.000 1.308 100 F CB -0.206 38.808 39.000 0.024 0.000 1.030 100 F HN 0.154 nan 8.300 nan 0.000 0.487 101 I N 0.076 120.545 120.570 -0.168 0.000 2.333 101 I HA -0.189 3.982 4.170 0.002 0.000 0.246 101 I C 0.627 176.673 176.117 -0.118 0.000 1.106 101 I CA 0.920 62.070 61.300 -0.249 0.000 1.411 101 I CB -0.522 37.473 38.000 -0.009 0.000 1.082 101 I HN 0.123 nan 8.210 nan 0.000 0.420 102 Q N 0.505 120.295 119.800 -0.016 0.000 2.459 102 Q HA -0.137 4.204 4.340 0.002 0.000 0.322 102 Q C -2.173 173.857 176.000 0.051 0.000 1.427 102 Q CA -0.367 55.442 55.803 0.010 0.000 0.861 102 Q CB -1.661 27.064 28.738 -0.021 0.000 1.137 102 Q HN 0.369 nan 8.270 nan 0.000 0.394 103 P HA -0.022 nan 4.420 nan 0.000 0.271 103 P C 0.246 177.580 177.300 0.057 0.000 1.218 103 P CA -0.078 63.123 63.100 0.168 0.000 0.780 103 P CB 0.708 32.462 31.700 0.091 0.000 0.901 104 D N 0.912 121.349 120.400 0.062 0.000 2.144 104 D HA -0.106 4.535 4.640 0.002 0.000 0.199 104 D C 1.014 177.292 176.300 -0.037 0.000 0.984 104 D CA 1.635 55.642 54.000 0.012 0.000 0.834 104 D CB 0.318 41.131 40.800 0.022 0.000 0.955 104 D HN 0.425 nan 8.370 nan 0.000 0.465 105 R N -0.351 120.090 120.500 -0.098 0.000 2.651 105 R HA 0.451 4.792 4.340 0.002 0.000 0.278 105 R C -1.949 174.257 176.300 -0.156 0.000 1.010 105 R CA -0.477 55.558 56.100 -0.110 0.000 0.896 105 R CB 2.134 32.369 30.300 -0.109 0.000 1.211 105 R HN -0.256 nan 8.270 nan 0.000 0.456 106 V N 5.655 125.507 119.914 -0.104 0.000 2.483 106 V HA 0.474 4.595 4.120 0.002 0.000 0.297 106 V C -0.491 175.558 176.094 -0.075 0.000 1.027 106 V CA -0.713 61.528 62.300 -0.099 0.000 0.855 106 V CB 1.703 33.492 31.823 -0.056 0.000 0.995 106 V HN 0.602 nan 8.190 nan 0.000 0.424 107 L N 3.615 124.790 121.223 -0.081 0.000 2.346 107 L HA 0.726 5.067 4.340 0.002 0.000 0.274 107 L C -0.086 176.760 176.870 -0.039 0.000 1.007 107 L CA -0.350 54.456 54.840 -0.056 0.000 0.818 107 L CB 2.458 44.480 42.059 -0.063 0.000 1.284 107 L HN 0.539 nan 8.230 nan 0.000 0.424 108 T N 1.989 116.528 114.554 -0.025 0.000 2.815 108 T HA 0.511 4.862 4.350 0.002 0.000 0.289 108 T C -0.529 174.166 174.700 -0.009 0.000 1.000 108 T CA -0.389 61.703 62.100 -0.013 0.000 0.958 108 T CB 1.681 70.544 68.868 -0.009 0.000 0.944 108 T HN 0.187 nan 8.240 nan 0.000 0.442 109 V N 4.431 124.344 119.914 -0.003 0.000 2.376 109 V HA 0.404 4.525 4.120 0.002 0.000 0.287 109 V C 0.044 176.144 176.094 0.010 0.000 1.015 109 V CA -1.118 61.183 62.300 0.002 0.000 0.834 109 V CB 1.524 33.350 31.823 0.006 0.000 1.001 109 V HN 0.770 nan 8.190 nan 0.000 0.428 110 N N 4.526 123.226 118.700 0.001 0.000 2.401 110 N HA 0.213 4.954 4.740 0.002 0.000 0.255 110 N C 0.952 176.463 175.510 0.003 0.000 1.110 110 N CA -0.257 52.790 53.050 -0.006 0.000 0.949 110 N CB 1.398 39.865 38.487 -0.033 0.000 1.110 110 N HN 0.835 nan 8.380 nan 0.000 0.490 111 I N 1.282 121.876 120.570 0.040 0.000 3.564 111 I HA 0.038 4.209 4.170 0.002 0.000 0.294 111 I C 1.868 178.035 176.117 0.083 0.000 1.289 111 I CA 0.180 61.526 61.300 0.077 0.000 1.325 111 I CB 0.120 38.198 38.000 0.130 0.000 1.039 111 I HN 0.346 nan 8.210 nan 0.000 0.474 112 K N 2.080 122.442 120.400 -0.062 0.000 2.032 112 K HA -0.121 4.200 4.320 0.002 0.000 0.209 112 K C 2.175 178.732 176.600 -0.072 0.000 1.048 112 K CA 1.910 58.048 56.287 -0.247 0.000 0.927 112 K CB -0.527 31.610 32.500 -0.604 0.000 0.712 112 K HN 0.491 nan 8.250 nan 0.000 0.441 113 G N 0.269 109.034 108.800 -0.059 0.000 2.446 113 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 113 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 113 G C 1.556 176.464 174.900 0.013 0.000 1.168 113 G CA 1.081 46.168 45.100 -0.023 0.000 0.771 113 G HN 0.467 nan 8.290 nan 0.000 0.551 114 A N -0.082 122.755 122.820 0.029 0.000 1.930 114 A HA 0.134 4.455 4.320 0.002 0.000 0.217 114 A C 2.607 180.227 177.584 0.060 0.000 1.175 114 A CA 1.734 53.795 52.037 0.041 0.000 0.627 114 A CB -0.542 18.484 19.000 0.043 0.000 0.815 114 A HN 0.261 nan 8.150 nan 0.000 0.443 115 V N 0.271 120.245 119.914 0.101 0.000 2.343 115 V HA -0.251 3.870 4.120 0.002 0.000 0.247 115 V C 2.554 178.710 176.094 0.104 0.000 1.051 115 V CA 1.905 64.281 62.300 0.126 0.000 1.036 115 V CB -0.748 31.225 31.823 0.250 0.000 0.654 115 V HN 0.568 nan 8.190 nan 0.000 0.451 116 L N 0.019 121.301 121.223 0.099 0.000 2.083 116 L HA -0.154 4.187 4.340 0.002 0.000 0.209 116 L C 2.725 179.621 176.870 0.043 0.000 1.083 116 L CA 1.540 56.421 54.840 0.068 0.000 0.752 116 L CB -0.817 41.268 42.059 0.042 0.000 0.899 116 L HN 0.376 nan 8.230 nan 0.000 0.433 117 A N -0.686 122.155 122.820 0.035 0.000 1.933 117 A HA -0.172 4.149 4.320 0.002 0.000 0.218 117 A C 2.511 180.111 177.584 0.026 0.000 1.175 117 A CA 1.971 54.023 52.037 0.025 0.000 0.628 117 A CB -0.492 18.520 19.000 0.020 0.000 0.814 117 A HN 0.360 nan 8.150 nan 0.000 0.444 118 S N -0.276 115.443 115.700 0.032 0.000 2.368 118 S HA -0.144 4.327 4.470 0.002 0.000 0.224 118 S C 1.813 176.428 174.600 0.025 0.000 1.029 118 S CA 1.460 59.676 58.200 0.027 0.000 0.988 118 S CB -0.273 62.945 63.200 0.030 0.000 0.838 118 S HN 0.713 nan 8.310 nan 0.000 0.462 119 E N 0.627 120.846 120.200 0.031 0.000 2.150 119 E HA -0.174 4.177 4.350 0.002 0.000 0.193 119 E C 2.176 178.790 176.600 0.024 0.000 0.985 119 E CA 0.811 57.228 56.400 0.028 0.000 0.814 119 E CB -0.105 29.617 29.700 0.036 0.000 0.752 119 E HN 0.281 nan 8.360 nan 0.000 0.466 120 Q N 1.070 120.884 119.800 0.023 0.000 2.079 120 Q HA -0.085 4.256 4.340 0.002 0.000 0.200 120 Q C 1.938 177.947 176.000 0.015 0.000 0.974 120 Q CA 1.759 57.572 55.803 0.018 0.000 0.840 120 Q CB -0.311 28.437 28.738 0.017 0.000 0.898 120 Q HN 0.227 nan 8.270 nan 0.000 0.430 121 A N 0.042 122.871 122.820 0.015 0.000 1.902 121 A HA -0.115 4.206 4.320 0.002 0.000 0.217 121 A C 2.125 179.716 177.584 0.011 0.000 1.181 121 A CA 1.375 53.419 52.037 0.012 0.000 0.623 121 A CB -0.713 18.294 19.000 0.011 0.000 0.818 121 A HN 0.446 nan 8.150 nan 0.000 0.443 122 L N -1.264 119.967 121.223 0.013 0.000 2.093 122 L HA -0.126 4.215 4.340 0.002 0.000 0.208 122 L C 2.761 179.638 176.870 0.011 0.000 1.085 122 L CA 1.521 56.368 54.840 0.012 0.000 0.755 122 L CB -0.386 41.681 42.059 0.014 0.000 0.904 122 L HN 0.461 nan 8.230 nan 0.000 0.435 123 R N 0.580 121.088 120.500 0.013 0.000 2.091 123 R HA -0.199 4.142 4.340 0.002 0.000 0.238 123 R C 2.005 178.311 176.300 0.010 0.000 1.136 123 R CA 1.691 57.798 56.100 0.012 0.000 0.959 123 R CB -0.107 30.201 30.300 0.014 0.000 0.856 123 R HN 0.405 nan 8.270 nan 0.000 0.437 124 E N -0.505 119.701 120.200 0.009 0.000 2.268 124 E HA -0.139 4.212 4.350 0.002 0.000 0.195 124 E C 1.447 178.050 176.600 0.006 0.000 0.995 124 E CA 0.869 57.273 56.400 0.007 0.000 0.836 124 E CB 0.071 29.775 29.700 0.007 0.000 0.763 124 E HN 0.466 nan 8.360 nan 0.000 0.491 125 A N 0.187 123.011 122.820 0.006 0.000 2.218 125 A HA 0.306 4.627 4.320 0.002 0.000 0.209 125 A C 1.669 179.256 177.584 0.005 0.000 1.168 125 A CA 0.716 52.756 52.037 0.005 0.000 0.804 125 A CB 0.057 19.060 19.000 0.005 0.000 0.834 125 A HN 0.303 nan 8.150 nan 0.000 0.482 126 G N -1.081 107.723 108.800 0.006 0.000 2.144 126 G HA2 -0.145 3.816 3.960 0.002 0.000 0.218 126 G HA3 -0.145 3.816 3.960 0.002 0.000 0.218 126 G C -0.165 174.739 174.900 0.007 0.000 0.988 126 G CA 0.105 45.208 45.100 0.006 0.000 0.659 126 G HN 0.305 nan 8.290 nan 0.000 0.522 127 I N 1.300 121.875 120.570 0.009 0.000 2.362 127 I HA 0.437 4.608 4.170 0.002 0.000 0.289 127 I C -0.344 175.781 176.117 0.013 0.000 0.994 127 I CA -0.970 60.337 61.300 0.011 0.000 1.158 127 I CB 1.496 39.502 38.000 0.011 0.000 1.315 127 I HN -0.013 nan 8.210 nan 0.000 0.451 128 E N 6.695 126.904 120.200 0.014 0.000 2.133 128 E HA 0.456 4.807 4.350 0.002 0.000 0.274 128 E C -0.442 176.170 176.600 0.021 0.000 0.930 128 E CA -0.688 55.722 56.400 0.017 0.000 0.770 128 E CB 2.454 32.164 29.700 0.016 0.000 1.104 128 E HN 0.448 nan 8.360 nan 0.000 0.403 129 L N 1.907 123.143 121.223 0.022 0.000 2.418 129 L HA 0.213 4.554 4.340 0.002 0.000 0.265 129 L C 1.031 177.920 176.870 0.031 0.000 1.143 129 L CA -0.385 54.470 54.840 0.025 0.000 0.809 129 L CB 0.709 42.778 42.059 0.017 0.000 1.124 129 L HN 0.478 nan 8.230 nan 0.000 0.456 130 S N -0.527 115.201 115.700 0.047 0.000 2.672 130 S HA 0.181 4.652 4.470 0.002 0.000 0.276 130 S C 0.478 175.112 174.600 0.057 0.000 1.207 130 S CA -0.878 57.358 58.200 0.060 0.000 1.002 130 S CB 1.546 64.802 63.200 0.092 0.000 0.998 130 S HN 0.564 nan 8.310 nan 0.000 0.542 131 D N 0.220 120.655 120.400 0.058 0.000 2.182 131 D HA -0.089 4.552 4.640 0.002 0.000 0.201 131 D C 1.338 177.660 176.300 0.035 0.000 0.986 131 D CA 1.076 55.095 54.000 0.031 0.000 0.847 131 D CB -0.325 40.496 40.800 0.035 0.000 0.942 131 D HN 0.599 nan 8.370 nan 0.000 0.467 132 F N 1.465 121.390 119.950 -0.041 0.000 2.075 132 F HA -0.199 4.329 4.527 0.001 0.000 0.297 132 F C 2.227 177.998 175.800 -0.047 0.000 1.113 132 F CA 1.053 59.024 58.000 -0.048 0.000 1.218 132 F CB -0.293 38.684 39.000 -0.040 0.000 0.984 132 F HN -0.230 nan 8.300 nan 0.000 0.472 133 V N 1.018 120.938 119.914 0.010 0.000 2.515 133 V HA -0.248 3.873 4.120 0.002 0.000 0.250 133 V C 2.518 178.531 176.094 -0.134 0.000 1.058 133 V CA 2.000 64.252 62.300 -0.080 0.000 1.064 133 V CB -0.834 31.018 31.823 0.048 0.000 0.675 133 V HN 0.336 nan 8.190 nan 0.000 0.461 134 R N 0.557 120.997 120.500 -0.101 0.000 2.120 134 R HA -0.135 4.206 4.340 0.002 0.000 0.234 134 R C 2.269 178.457 176.300 -0.186 0.000 1.123 134 R CA 1.670 57.700 56.100 -0.116 0.000 0.975 134 R CB -0.620 29.623 30.300 -0.096 0.000 0.866 134 R HN 0.521 nan 8.270 nan 0.000 0.446 135 G N 0.578 109.232 108.800 -0.242 0.000 2.418 135 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 135 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 135 G C 1.137 175.893 174.900 -0.241 0.000 1.158 135 G CA 0.629 45.568 45.100 -0.268 0.000 0.771 135 G HN 0.335 nan 8.290 nan 0.000 0.545 136 N N 0.434 118.970 118.700 -0.273 0.000 2.270 136 N HA -0.060 4.681 4.740 0.002 0.000 0.181 136 N C 2.019 177.469 175.510 -0.099 0.000 1.016 136 N CA 0.964 53.901 53.050 -0.187 0.000 0.870 136 N CB -0.193 38.172 38.487 -0.205 0.000 0.979 136 N HN 0.607 nan 8.380 nan 0.000 0.431 137 E N 1.588 121.730 120.200 -0.097 0.000 2.110 137 E HA -0.143 4.208 4.350 0.002 0.000 0.193 137 E C 1.390 177.967 176.600 -0.038 0.000 0.988 137 E CA 1.007 57.378 56.400 -0.048 0.000 0.804 137 E CB 0.170 29.844 29.700 -0.043 0.000 0.745 137 E HN 0.252 nan 8.360 nan 0.000 0.458 138 K N 0.186 120.537 120.400 -0.082 0.000 2.057 138 K HA -0.100 4.221 4.320 0.002 0.000 0.207 138 K C 2.189 178.779 176.600 -0.018 0.000 1.049 138 K CA 1.105 57.352 56.287 -0.066 0.000 0.931 138 K CB -0.148 32.251 32.500 -0.168 0.000 0.714 138 K HN 0.135 nan 8.250 nan 0.000 0.440 139 A N 1.570 124.372 122.820 -0.030 0.000 1.933 139 A HA -0.170 4.151 4.320 0.002 0.000 0.218 139 A C 2.010 179.620 177.584 0.044 0.000 1.175 139 A CA 1.320 53.362 52.037 0.009 0.000 0.628 139 A CB -0.336 18.665 19.000 0.002 0.000 0.814 139 A HN 0.209 nan 8.150 nan 0.000 0.444 140 R N -1.036 119.487 120.500 0.038 0.000 2.115 140 R HA -0.073 4.268 4.340 0.002 0.000 0.226 140 R C 2.132 178.469 176.300 0.061 0.000 1.100 140 R CA 1.231 57.368 56.100 0.061 0.000 0.980 140 R CB -0.130 30.203 30.300 0.056 0.000 0.875 140 R HN 0.591 nan 8.270 nan 0.000 0.445 141 E N 1.237 121.468 120.200 0.051 0.000 2.106 141 E HA -0.116 4.235 4.350 0.002 0.000 0.192 141 E C 1.753 178.395 176.600 0.070 0.000 0.984 141 E CA 1.286 57.721 56.400 0.059 0.000 0.806 141 E CB 0.098 29.835 29.700 0.063 0.000 0.750 141 E HN 0.136 nan 8.360 nan 0.000 0.458 142 R N -0.292 120.250 120.500 0.070 0.000 2.092 142 R HA -0.073 4.268 4.340 0.002 0.000 0.231 142 R C 2.364 178.722 176.300 0.096 0.000 1.119 142 R CA 1.448 57.592 56.100 0.073 0.000 0.970 142 R CB -0.395 29.944 30.300 0.064 0.000 0.864 142 R HN 0.332 nan 8.270 nan 0.000 0.440 143 M N 1.426 121.098 119.600 0.120 0.000 2.086 143 M HA -0.172 4.309 4.480 0.002 0.000 0.261 143 M C 1.650 178.094 176.300 0.240 0.000 1.067 143 M CA 1.816 57.234 55.300 0.197 0.000 1.116 143 M CB -0.296 32.410 32.600 0.176 0.000 1.348 143 M HN -0.037 nan 8.290 nan 0.000 0.407 144 K N -0.010 120.477 120.400 0.145 0.000 2.044 144 K HA -0.155 4.166 4.320 0.002 0.000 0.210 144 K C 2.030 178.707 176.600 0.129 0.000 1.049 144 K CA 1.828 58.189 56.287 0.124 0.000 0.927 144 K CB -0.312 32.230 32.500 0.071 0.000 0.713 144 K HN 0.481 nan 8.250 nan 0.000 0.443 145 A N 1.259 124.135 122.820 0.094 0.000 1.902 145 A HA -0.241 4.080 4.320 0.002 0.000 0.217 145 A C 2.030 179.644 177.584 0.050 0.000 1.181 145 A CA 1.482 53.556 52.037 0.062 0.000 0.623 145 A CB -0.499 18.528 19.000 0.045 0.000 0.818 145 A HN 0.352 nan 8.150 nan 0.000 0.443 146 Q N -1.883 117.947 119.800 0.051 0.000 2.124 146 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 146 Q C 1.890 177.829 176.000 -0.101 0.000 0.977 146 Q CA 1.761 57.544 55.803 -0.033 0.000 0.850 146 Q CB -0.303 28.401 28.738 -0.056 0.000 0.901 146 Q HN 0.831 nan 8.270 nan 0.000 0.429 147 Y N 0.126 120.432 120.300 0.011 0.000 2.314 147 Y HA -0.143 4.408 4.550 0.001 0.000 0.293 147 Y C 2.603 178.507 175.900 0.007 0.000 1.129 147 Y CA 1.079 59.185 58.100 0.010 0.000 1.201 147 Y CB 0.156 38.622 38.460 0.009 0.000 0.999 147 Y HN 0.024 nan 8.280 nan 0.000 0.541 148 S N -0.032 115.741 115.700 0.122 0.000 2.383 148 S HA -0.147 4.324 4.470 0.002 0.000 0.227 148 S C 2.018 176.634 174.600 0.027 0.000 1.026 148 S CA 1.245 59.486 58.200 0.070 0.000 0.981 148 S CB -0.374 62.859 63.200 0.054 0.000 0.818 148 S HN 0.355 nan 8.310 nan 0.000 0.472 149 I N 1.570 122.140 120.570 -0.000 0.000 2.202 149 I HA -0.191 3.980 4.170 0.002 0.000 0.242 149 I C 2.696 178.791 176.117 -0.036 0.000 1.091 149 I CA 1.060 62.344 61.300 -0.026 0.000 1.368 149 I CB -0.495 37.476 38.000 -0.047 0.000 1.058 149 I HN 0.254 nan 8.210 nan 0.000 0.410 150 A N 0.970 123.750 122.820 -0.068 0.000 1.908 150 A HA -0.180 4.141 4.320 0.002 0.000 0.218 150 A C 2.426 180.005 177.584 -0.009 0.000 1.181 150 A CA 2.036 54.029 52.037 -0.073 0.000 0.627 150 A CB -1.516 17.379 19.000 -0.176 0.000 0.818 150 A HN 0.480 nan 8.150 nan 0.000 0.445 151 G N -1.346 107.467 108.800 0.020 0.000 2.432 151 G HA2 -0.153 3.808 3.960 0.002 0.000 0.219 151 G HA3 -0.153 3.808 3.960 0.002 0.000 0.219 151 G C 1.307 176.225 174.900 0.030 0.000 1.135 151 G CA 1.257 46.383 45.100 0.044 0.000 0.767 151 G HN 0.395 nan 8.290 nan 0.000 0.550 152 M N 1.095 120.705 119.600 0.016 0.000 2.502 152 M HA 0.124 4.605 4.480 0.002 0.000 0.243 152 M C 1.844 178.149 176.300 0.008 0.000 1.130 152 M CA 1.034 56.341 55.300 0.012 0.000 1.055 152 M CB -0.264 32.340 32.600 0.005 0.000 1.457 152 M HN 0.316 nan 8.290 nan 0.000 0.488 153 T N -3.879 110.677 114.554 0.004 0.000 3.200 153 T HA 0.246 4.597 4.350 0.002 0.000 0.284 153 T C 0.424 175.134 174.700 0.016 0.000 1.009 153 T CA -0.097 62.003 62.100 0.001 0.000 0.907 153 T CB -0.122 68.735 68.868 -0.019 0.000 1.120 153 T HN 0.165 nan 8.240 nan 0.000 0.534 154 S N 0.277 115.998 115.700 0.036 0.000 3.631 154 S HA -0.063 4.408 4.470 0.002 0.000 0.366 154 S C 0.768 175.399 174.600 0.052 0.000 0.993 154 S CA 0.487 58.728 58.200 0.070 0.000 1.167 154 S CB -1.632 61.618 63.200 0.085 0.000 0.909 154 S HN 1.213 nan 8.310 nan 0.000 0.478 155 G N -0.519 108.295 108.800 0.022 0.000 3.013 155 G HA2 0.834 4.795 3.960 0.002 0.000 0.278 155 G HA3 0.834 4.795 3.960 0.002 0.000 0.278 155 G C -0.351 174.536 174.900 -0.022 0.000 1.353 155 G CA -0.156 44.941 45.100 -0.005 0.000 1.043 155 G HN 1.132 nan 8.290 nan 0.000 0.523 156 V N -2.609 117.276 119.914 -0.049 0.000 2.914 156 V HA 0.782 4.903 4.120 0.002 0.000 0.314 156 V C -0.387 175.620 176.094 -0.145 0.000 1.084 156 V CA -1.091 61.159 62.300 -0.083 0.000 0.963 156 V CB 1.572 33.368 31.823 -0.044 0.000 1.025 156 V HN 0.550 nan 8.190 nan 0.000 0.432 157 V N 3.422 123.192 119.914 -0.240 0.000 2.406 157 V HA 0.380 4.501 4.120 0.002 0.000 0.272 157 V C 0.276 176.301 176.094 -0.114 0.000 1.043 157 V CA -0.346 61.804 62.300 -0.249 0.000 0.915 157 V CB 1.215 32.725 31.823 -0.522 0.000 0.988 157 V HN 0.746 nan 8.190 nan 0.000 0.466 158 V N 4.492 124.372 119.914 -0.057 0.000 2.509 158 V HA 0.667 4.788 4.120 0.002 0.000 0.284 158 V C 0.884 176.977 176.094 -0.001 0.000 1.047 158 V CA -0.032 62.253 62.300 -0.025 0.000 0.952 158 V CB 1.428 33.256 31.823 0.008 0.000 0.988 158 V HN 0.966 nan 8.190 nan 0.000 0.469 159 G N 1.694 110.494 108.800 -0.000 0.000 2.441 159 G HA2 0.523 4.484 3.960 0.002 0.000 0.334 159 G HA3 0.523 4.484 3.960 0.002 0.000 0.334 159 G C 0.559 175.472 174.900 0.022 0.000 1.161 159 G CA 0.230 45.332 45.100 0.003 0.000 0.935 159 G HN 0.779 nan 8.290 nan 0.000 0.488 160 T N -2.020 112.549 114.554 0.024 0.000 3.069 160 T HA 0.130 4.481 4.350 0.002 0.000 0.252 160 T C 0.457 175.203 174.700 0.077 0.000 1.053 160 T CA -0.058 62.082 62.100 0.067 0.000 0.964 160 T CB 0.033 68.953 68.868 0.086 0.000 1.005 160 T HN 0.420 nan 8.240 nan 0.000 0.532 161 D N 2.791 123.176 120.400 -0.026 0.000 2.525 161 D HA 0.185 4.826 4.640 0.002 0.000 0.235 161 D C 0.166 176.485 176.300 0.031 0.000 1.137 161 D CA 0.550 54.481 54.000 -0.114 0.000 0.868 161 D CB 0.333 41.012 40.800 -0.202 0.000 1.180 161 D HN 0.784 nan 8.370 nan 0.000 0.465 162 H N 0.397 119.480 119.070 0.022 0.000 2.943 162 H HA 0.655 5.212 4.556 0.001 0.000 0.323 162 H C 0.564 175.834 175.328 -0.097 0.000 1.296 162 H CA -0.479 55.543 56.048 -0.042 0.000 1.155 162 H CB 0.800 30.531 29.762 -0.051 0.000 1.882 162 H HN 0.189 nan 8.280 nan 0.000 0.553 163 A N 0.521 123.330 122.820 -0.020 0.000 1.940 163 A HA -0.083 4.238 4.320 0.002 0.000 0.219 163 A C 2.251 179.870 177.584 0.059 0.000 1.176 163 A CA 2.268 54.261 52.037 -0.073 0.000 0.631 163 A CB -1.543 17.394 19.000 -0.104 0.000 0.814 163 A HN 0.919 nan 8.150 nan 0.000 0.446 164 A N -1.004 121.970 122.820 0.256 0.000 2.119 164 A HA -0.026 4.295 4.320 0.002 0.000 0.217 164 A C 1.918 179.594 177.584 0.154 0.000 1.153 164 A CA 1.531 53.722 52.037 0.257 0.000 0.692 164 A CB -0.284 18.941 19.000 0.376 0.000 0.799 164 A HN 0.707 nan 8.150 nan 0.000 0.458 165 E N -0.615 119.518 120.200 -0.111 0.000 2.201 165 E HA 0.161 4.512 4.350 0.002 0.000 0.193 165 E C 2.024 178.632 176.600 0.014 0.000 0.957 165 E CA 0.609 56.936 56.400 -0.122 0.000 0.858 165 E CB -0.085 29.369 29.700 -0.412 0.000 0.816 165 E HN 0.441 nan 8.360 nan 0.000 0.475 166 A N 1.789 124.617 122.820 0.013 0.000 1.930 166 A HA -0.126 4.195 4.320 0.002 0.000 0.217 166 A C 2.186 179.866 177.584 0.161 0.000 1.175 166 A CA 0.993 53.131 52.037 0.168 0.000 0.627 166 A CB -0.669 18.426 19.000 0.158 0.000 0.815 166 A HN 0.477 nan 8.150 nan 0.000 0.443 167 I N 0.366 120.996 120.570 0.100 0.000 2.264 167 I HA -0.241 3.930 4.170 0.002 0.000 0.248 167 I C 2.319 178.479 176.117 0.072 0.000 1.111 167 I CA 2.124 63.519 61.300 0.158 0.000 1.382 167 I CB 0.032 38.059 38.000 0.044 0.000 1.060 167 I HN 0.522 nan 8.210 nan 0.000 0.418 168 T N -2.805 111.607 114.554 -0.238 0.000 3.060 168 T HA 0.266 4.617 4.350 0.002 0.000 0.249 168 T C 1.429 175.850 174.700 -0.465 0.000 1.079 168 T CA 0.374 62.090 62.100 -0.640 0.000 1.013 168 T CB 0.307 68.040 68.868 -1.892 0.000 0.975 168 T HN 0.560 nan 8.240 nan 0.000 0.518 169 G N 1.632 110.318 108.800 -0.189 0.000 2.198 169 G HA2 -0.243 3.718 3.960 0.002 0.000 0.260 169 G HA3 -0.243 3.718 3.960 0.002 0.000 0.260 169 G C 0.075 174.861 174.900 -0.189 0.000 1.025 169 G CA -0.130 44.827 45.100 -0.239 0.000 0.769 169 G HN 0.664 nan 8.290 nan 0.000 0.507 170 F N 0.359 120.190 119.950 -0.198 0.000 2.659 170 F HA 0.469 4.998 4.527 0.002 0.000 0.360 170 F C 0.891 176.690 175.800 -0.002 0.000 1.218 170 F CA -0.783 57.106 58.000 -0.185 0.000 1.317 170 F CB -0.384 38.514 39.000 -0.170 0.000 1.697 170 F HN 0.259 nan 8.300 nan 0.000 0.637 171 F N -2.304 117.686 119.950 0.066 0.000 2.693 171 F HA 0.471 4.999 4.527 0.001 0.000 0.309 171 F C -0.831 174.949 175.800 -0.033 0.000 1.129 171 F CA -1.403 56.597 58.000 0.001 0.000 0.948 171 F CB 0.551 39.545 39.000 -0.010 0.000 1.315 171 F HN -0.352 nan 8.300 nan 0.000 0.447 172 T N 1.848 116.500 114.554 0.164 0.000 2.794 172 T HA 0.189 4.540 4.350 0.002 0.000 0.296 172 T C -0.251 174.519 174.700 0.117 0.000 0.949 172 T CA -0.488 61.635 62.100 0.037 0.000 1.101 172 T CB 0.596 69.474 68.868 0.017 0.000 0.905 172 T HN 0.696 nan 8.240 nan 0.000 0.516 173 K N 3.079 123.445 120.400 -0.056 0.000 2.436 173 K HA -0.006 4.315 4.320 0.002 0.000 0.282 173 K C -0.317 176.208 176.600 -0.125 0.000 1.044 173 K CA -0.040 56.138 56.287 -0.182 0.000 1.028 173 K CB -0.051 32.255 32.500 -0.322 0.000 0.919 173 K HN 0.645 nan 8.250 nan 0.000 0.474 174 Y N 0.170 120.547 120.300 0.128 0.000 4.604 174 Y HA -0.288 4.263 4.550 0.001 0.000 0.230 174 Y C 0.756 176.691 175.900 0.058 0.000 1.066 174 Y CA 0.902 59.039 58.100 0.062 0.000 1.990 174 Y CB -2.132 36.343 38.460 0.025 0.000 1.619 174 Y HN 0.826 nan 8.280 nan 0.000 0.649 175 G N 0.384 109.297 108.800 0.187 0.000 3.157 175 G HA2 0.160 4.121 3.960 0.002 0.000 0.206 175 G HA3 0.160 4.121 3.960 0.002 0.000 0.206 175 G C 0.930 175.914 174.900 0.140 0.000 1.903 175 G CA 0.337 45.519 45.100 0.137 0.000 0.771 175 G HN 0.277 nan 8.290 nan 0.000 0.750 176 D N 0.635 121.110 120.400 0.126 0.000 2.371 176 D HA 0.036 4.677 4.640 0.002 0.000 0.221 176 D C 1.943 178.274 176.300 0.052 0.000 0.986 176 D CA 0.931 54.988 54.000 0.096 0.000 0.899 176 D CB -0.480 40.371 40.800 0.085 0.000 0.902 176 D HN 0.386 nan 8.370 nan 0.000 0.530 177 G N 0.247 109.109 108.800 0.103 0.000 2.777 177 G HA2 0.141 4.102 3.960 0.002 0.000 0.211 177 G HA3 0.141 4.102 3.960 0.002 0.000 0.211 177 G C 1.000 175.915 174.900 0.025 0.000 1.149 177 G CA 0.091 45.147 45.100 -0.073 0.000 0.785 177 G HN 0.400 nan 8.290 nan 0.000 0.536 178 G N 1.120 110.003 108.800 0.138 0.000 2.639 178 G HA2 0.469 4.430 3.960 0.002 0.000 0.312 178 G HA3 0.469 4.430 3.960 0.002 0.000 0.312 178 G C 0.109 175.158 174.900 0.248 0.000 0.911 178 G CA 0.412 45.626 45.100 0.191 0.000 1.410 178 G HN 0.415 nan 8.290 nan 0.000 0.469 179 T N -1.549 113.115 114.554 0.185 0.000 2.804 179 T HA 0.485 4.836 4.350 0.002 0.000 0.290 179 T C -0.091 174.703 174.700 0.157 0.000 1.099 179 T CA -0.726 61.487 62.100 0.189 0.000 1.011 179 T CB 2.439 71.338 68.868 0.053 0.000 1.291 179 T HN 0.035 nan 8.240 nan 0.000 0.523 180 D N -0.405 120.044 120.400 0.081 0.000 2.431 180 D HA 0.311 4.952 4.640 0.002 0.000 0.235 180 D C 0.286 176.536 176.300 -0.082 0.000 0.980 180 D CA 0.445 54.458 54.000 0.022 0.000 0.912 180 D CB 0.861 41.657 40.800 -0.006 0.000 1.056 180 D HN 0.519 nan 8.370 nan 0.000 0.494 181 I N 0.573 121.080 120.570 -0.106 0.000 2.607 181 I HA 0.235 4.406 4.170 0.002 0.000 0.290 181 I C -1.594 174.509 176.117 -0.023 0.000 1.129 181 I CA -0.586 60.638 61.300 -0.126 0.000 1.042 181 I CB 1.757 39.551 38.000 -0.344 0.000 1.242 181 I HN -0.278 nan 8.210 nan 0.000 0.421 182 N N 8.885 127.619 118.700 0.057 0.000 2.706 182 N HA 0.320 5.061 4.740 0.002 0.000 0.240 182 N C -2.055 173.566 175.510 0.186 0.000 1.039 182 N CA -1.304 51.793 53.050 0.079 0.000 0.888 182 N CB 1.185 39.681 38.487 0.014 0.000 1.128 182 N HN 0.487 nan 8.380 nan 0.000 0.512 183 P HA -0.074 nan 4.420 nan 0.000 0.230 183 P C 0.749 178.131 177.300 0.136 0.000 1.158 183 P CA 0.780 64.037 63.100 0.262 0.000 0.769 183 P CB 0.504 32.330 31.700 0.209 0.000 0.807 184 L N -2.546 118.749 121.223 0.120 0.000 2.529 184 L HA 0.143 4.484 4.340 0.002 0.000 0.223 184 L C 1.181 178.121 176.870 0.117 0.000 1.113 184 L CA -0.470 54.425 54.840 0.092 0.000 0.861 184 L CB -0.749 41.369 42.059 0.097 0.000 1.012 184 L HN -0.113 nan 8.230 nan 0.000 0.461 185 Y N 3.286 123.591 120.300 0.007 0.000 2.805 185 Y HA -0.119 4.432 4.550 0.001 0.000 0.331 185 Y C 1.397 177.282 175.900 -0.025 0.000 1.241 185 Y CA 0.945 59.039 58.100 -0.009 0.000 1.546 185 Y CB 0.096 38.528 38.460 -0.047 0.000 1.248 185 Y HN 0.276 nan 8.280 nan 0.000 0.559 186 R N 1.325 121.581 120.500 -0.406 0.000 2.168 186 R HA -0.125 4.216 4.340 0.002 0.000 0.351 186 R C -1.497 174.702 176.300 -0.168 0.000 0.252 186 R CA 0.345 56.269 56.100 -0.293 0.000 1.429 186 R CB -1.934 28.291 30.300 -0.124 0.000 1.764 186 R HN 0.524 nan 8.270 nan 0.000 0.211 187 L N 4.047 125.206 121.223 -0.107 0.000 2.350 187 L HA 0.418 4.759 4.340 0.002 0.000 0.275 187 L C 0.756 177.584 176.870 -0.070 0.000 1.099 187 L CA -0.439 54.348 54.840 -0.088 0.000 0.808 187 L CB 1.054 43.053 42.059 -0.099 0.000 1.149 187 L HN 0.331 nan 8.230 nan 0.000 0.442 188 N N 0.950 119.603 118.700 -0.077 0.000 2.448 188 N HA 0.175 4.916 4.740 0.002 0.000 0.274 188 N C 0.432 175.844 175.510 -0.164 0.000 1.239 188 N CA -0.855 52.170 53.050 -0.043 0.000 0.982 188 N CB 1.295 39.779 38.487 -0.005 0.000 1.199 188 N HN 0.370 nan 8.380 nan 0.000 0.576 189 K N 0.377 120.686 120.400 -0.152 0.000 2.009 189 K HA -0.177 4.144 4.320 0.002 0.000 0.210 189 K C 2.299 178.762 176.600 -0.230 0.000 1.049 189 K CA 1.884 57.988 56.287 -0.304 0.000 0.929 189 K CB -0.347 31.931 32.500 -0.369 0.000 0.714 189 K HN 0.702 nan 8.250 nan 0.000 0.440 190 R N 0.163 120.588 120.500 -0.125 0.000 2.152 190 R HA -0.116 4.225 4.340 0.002 0.000 0.232 190 R C 2.014 178.241 176.300 -0.122 0.000 1.117 190 R CA 1.551 57.593 56.100 -0.096 0.000 0.981 190 R CB -0.482 29.796 30.300 -0.038 0.000 0.870 190 R HN 0.282 nan 8.270 nan 0.000 0.451 191 Q N 0.661 120.385 119.800 -0.126 0.000 2.230 191 Q HA -0.009 4.332 4.340 0.002 0.000 0.202 191 Q C 2.257 178.156 176.000 -0.168 0.000 0.963 191 Q CA 1.241 56.968 55.803 -0.126 0.000 0.866 191 Q CB -0.029 28.646 28.738 -0.104 0.000 0.931 191 Q HN 0.647 nan 8.270 nan 0.000 0.452 192 G N 1.599 110.267 108.800 -0.219 0.000 2.402 192 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 192 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 192 G C 1.285 176.013 174.900 -0.286 0.000 1.162 192 G CA 0.503 45.454 45.100 -0.248 0.000 0.777 192 G HN 0.197 nan 8.290 nan 0.000 0.539 193 K N -0.084 120.130 120.400 -0.309 0.000 2.097 193 K HA -0.090 4.231 4.320 0.002 0.000 0.206 193 K C 2.518 178.829 176.600 -0.481 0.000 1.049 193 K CA 1.123 57.115 56.287 -0.491 0.000 0.933 193 K CB -0.164 32.176 32.500 -0.266 0.000 0.717 193 K HN 0.343 nan 8.250 nan 0.000 0.442 194 Q N 0.649 120.291 119.800 -0.265 0.000 2.096 194 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 194 Q C 1.986 177.877 176.000 -0.182 0.000 0.982 194 Q CA 1.229 56.922 55.803 -0.184 0.000 0.850 194 Q CB 0.060 28.727 28.738 -0.119 0.000 0.901 194 Q HN 0.146 nan 8.270 nan 0.000 0.422 195 L N 0.058 121.171 121.223 -0.182 0.000 2.056 195 L HA -0.178 4.163 4.340 0.002 0.000 0.207 195 L C 2.141 178.923 176.870 -0.147 0.000 1.078 195 L CA 1.322 56.082 54.840 -0.134 0.000 0.749 195 L CB -0.474 41.520 42.059 -0.109 0.000 0.901 195 L HN 0.252 nan 8.230 nan 0.000 0.433 196 L N -1.191 119.873 121.223 -0.264 0.000 2.083 196 L HA -0.212 4.129 4.340 0.002 0.000 0.209 196 L C 2.645 179.366 176.870 -0.249 0.000 1.083 196 L CA 1.107 55.779 54.840 -0.281 0.000 0.752 196 L CB -0.719 41.020 42.059 -0.534 0.000 0.899 196 L HN 0.292 nan 8.230 nan 0.000 0.433 197 A N -0.007 122.618 122.820 -0.324 0.000 1.902 197 A HA -0.143 4.178 4.320 0.002 0.000 0.217 197 A C 2.472 180.034 177.584 -0.037 0.000 1.181 197 A CA 1.602 53.571 52.037 -0.113 0.000 0.623 197 A CB -0.631 18.317 19.000 -0.085 0.000 0.818 197 A HN 0.392 nan 8.150 nan 0.000 0.443 198 A N -0.750 122.039 122.820 -0.052 0.000 2.067 198 A HA 0.142 4.463 4.320 0.002 0.000 0.219 198 A C 1.802 179.399 177.584 0.020 0.000 1.158 198 A CA 1.069 53.097 52.037 -0.015 0.000 0.661 198 A CB -0.418 18.566 19.000 -0.027 0.000 0.801 198 A HN 0.455 nan 8.150 nan 0.000 0.452 199 L N -1.474 119.776 121.223 0.045 0.000 2.611 199 L HA 0.283 4.624 4.340 0.002 0.000 0.229 199 L C 1.317 178.315 176.870 0.212 0.000 1.137 199 L CA 0.325 55.248 54.840 0.138 0.000 0.901 199 L CB -0.139 42.056 42.059 0.225 0.000 1.098 199 L HN 0.483 nan 8.230 nan 0.000 0.456 200 A N -0.479 122.406 122.820 0.109 0.000 2.846 200 A HA -0.270 4.051 4.320 0.002 0.000 0.287 200 A C 0.540 178.135 177.584 0.019 0.000 1.469 200 A CA 0.610 52.702 52.037 0.092 0.000 0.757 200 A CB -2.484 16.588 19.000 0.120 0.000 1.033 200 A HN 0.509 nan 8.150 nan 0.000 0.516 201 C N 0.411 119.609 119.300 -0.171 0.000 2.593 201 C HA 0.570 5.031 4.460 0.002 0.000 0.409 201 C C -1.633 173.156 174.990 -0.336 0.000 1.304 201 C CA -1.499 57.075 59.018 -0.739 0.000 2.007 201 C CB -0.312 26.978 27.740 -0.751 0.000 2.614 201 C HN 0.626 nan 8.230 nan 0.000 0.585 202 P HA 0.028 nan 4.420 nan 0.000 0.260 202 P C 0.604 177.729 177.300 -0.291 0.000 1.172 202 P CA 0.701 63.673 63.100 -0.214 0.000 0.760 202 P CB 0.315 31.898 31.700 -0.195 0.000 0.773 203 E N 3.494 123.556 120.200 -0.231 0.000 2.130 203 E HA -0.295 4.056 4.350 0.002 0.000 0.196 203 E C 1.480 177.722 176.600 -0.597 0.000 0.998 203 E CA 1.029 57.113 56.400 -0.527 0.000 0.806 203 E CB -0.123 29.404 29.700 -0.289 0.000 0.738 203 E HN 0.613 nan 8.360 nan 0.000 0.459 204 H N -0.126 118.748 119.070 -0.327 0.000 2.545 204 H HA -0.058 4.499 4.556 0.002 0.000 0.282 204 H C 1.756 176.965 175.328 -0.198 0.000 1.020 204 H CA 0.626 56.533 56.048 -0.236 0.000 1.243 204 H CB -0.282 29.399 29.762 -0.136 0.000 1.377 204 H HN 0.288 nan 8.280 nan 0.000 0.581 205 L N 0.393 121.231 121.223 -0.642 0.000 2.492 205 L HA -0.037 4.304 4.340 0.002 0.000 0.223 205 L C 0.940 177.742 176.870 -0.113 0.000 1.132 205 L CA 0.520 55.133 54.840 -0.378 0.000 0.850 205 L CB -0.069 41.767 42.059 -0.370 0.000 0.966 205 L HN 0.360 nan 8.230 nan 0.000 0.454 206 Y N -0.962 119.241 120.300 -0.162 0.000 2.767 206 Y HA 0.439 4.990 4.550 0.002 0.000 0.254 206 Y C 0.085 175.939 175.900 -0.076 0.000 1.133 206 Y CA -1.252 56.779 58.100 -0.115 0.000 1.225 206 Y CB -0.310 38.070 38.460 -0.132 0.000 1.312 206 Y HN -0.016 nan 8.280 nan 0.000 0.560 225 V N -0.758 119.082 119.914 -0.124 0.000 3.058 225 V HA 0.589 4.710 4.120 0.002 0.000 0.233 225 V C -0.137 175.930 176.094 -0.044 0.000 1.255 225 V CA 1.002 63.190 62.300 -0.187 0.000 1.267 225 V CB 1.130 32.703 31.823 -0.417 0.000 1.049 225 V HN 0.740 nan 8.190 nan 0.000 0.486 226 A N -0.969 121.863 122.820 0.019 0.000 2.569 226 A HA 0.557 4.878 4.320 0.002 0.000 0.292 226 A C -0.873 176.805 177.584 0.155 0.000 1.032 226 A CA -0.643 51.445 52.037 0.086 0.000 0.669 226 A CB 0.268 19.343 19.000 0.124 0.000 1.290 226 A HN 0.478 nan 8.150 nan 0.000 0.422 227 L N 0.167 121.496 121.223 0.177 0.000 4.063 227 L HA -0.162 4.179 4.340 0.002 0.000 0.468 227 L C 1.658 178.589 176.870 0.101 0.000 1.118 227 L CA 2.199 57.133 54.840 0.156 0.000 0.814 227 L CB -1.843 40.352 42.059 0.227 0.000 1.754 227 L HN 2.618 nan 8.230 nan 0.000 0.897 228 G N -2.921 105.921 108.800 0.069 0.000 2.148 228 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 228 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 228 G C 0.231 175.156 174.900 0.043 0.000 0.981 228 G CA 0.005 45.133 45.100 0.047 0.000 0.670 228 G HN 0.496 nan 8.290 nan 0.000 0.528 229 V N 1.870 121.814 119.914 0.050 0.000 2.394 229 V HA 0.707 4.828 4.120 0.002 0.000 0.282 229 V C 0.923 177.003 176.094 -0.024 0.000 1.031 229 V CA 0.126 62.442 62.300 0.027 0.000 0.881 229 V CB 1.383 33.235 31.823 0.048 0.000 0.982 229 V HN 0.694 nan 8.190 nan 0.000 0.451 230 T N 1.030 115.573 114.554 -0.019 0.000 2.936 230 T HA 0.419 4.770 4.350 0.002 0.000 0.282 230 T C 0.775 175.452 174.700 -0.038 0.000 1.003 230 T CA -0.355 61.724 62.100 -0.034 0.000 1.005 230 T CB 0.917 69.807 68.868 0.035 0.000 1.097 230 T HN 0.336 nan 8.240 nan 0.000 0.532 231 Y N 0.395 120.729 120.300 0.056 0.000 2.293 231 Y HA -0.040 4.511 4.550 0.001 0.000 0.291 231 Y C 2.392 178.319 175.900 0.045 0.000 1.137 231 Y CA 1.274 59.405 58.100 0.053 0.000 1.202 231 Y CB -0.476 38.017 38.460 0.056 0.000 0.990 231 Y HN 0.679 nan 8.280 nan 0.000 0.537 232 D N -0.442 120.071 120.400 0.188 0.000 2.144 232 D HA -0.172 4.469 4.640 0.002 0.000 0.199 232 D C 1.673 178.036 176.300 0.104 0.000 0.984 232 D CA 0.986 55.060 54.000 0.124 0.000 0.834 232 D CB -0.201 40.654 40.800 0.092 0.000 0.955 232 D HN 0.376 nan 8.370 nan 0.000 0.465 233 N N 0.836 119.589 118.700 0.088 0.000 2.084 233 N HA -0.079 4.662 4.740 0.002 0.000 0.190 233 N C 2.187 177.759 175.510 0.103 0.000 1.030 233 N CA 0.479 53.577 53.050 0.080 0.000 0.849 233 N CB -0.238 38.279 38.487 0.050 0.000 1.012 233 N HN 0.286 nan 8.380 nan 0.000 0.423 234 I N 1.312 121.936 120.570 0.090 0.000 2.226 234 I HA -0.236 3.935 4.170 0.002 0.000 0.245 234 I C 1.559 177.770 176.117 0.157 0.000 1.100 234 I CA 1.125 62.485 61.300 0.100 0.000 1.374 234 I CB -0.211 37.844 38.000 0.091 0.000 1.057 234 I HN -0.017 nan 8.210 nan 0.000 0.413 235 D N 0.843 121.333 120.400 0.150 0.000 2.117 235 D HA -0.173 4.468 4.640 0.002 0.000 0.197 235 D C 1.797 178.151 176.300 0.090 0.000 0.987 235 D CA 1.207 55.273 54.000 0.109 0.000 0.829 235 D CB -0.396 40.454 40.800 0.083 0.000 0.961 235 D HN 0.274 nan 8.370 nan 0.000 0.460 236 D N -0.308 120.149 120.400 0.096 0.000 2.123 236 D HA -0.185 4.456 4.640 0.002 0.000 0.196 236 D C 1.958 178.305 176.300 0.079 0.000 0.992 236 D CA 0.696 54.739 54.000 0.072 0.000 0.833 236 D CB -0.500 40.343 40.800 0.072 0.000 0.954 236 D HN 0.296 nan 8.370 nan 0.000 0.455 237 Y N 1.304 121.604 120.300 0.000 0.000 2.128 237 Y HA -0.171 4.381 4.550 0.002 0.000 0.284 237 Y C 2.274 178.157 175.900 -0.029 0.000 1.154 237 Y CA 1.357 59.448 58.100 -0.014 0.000 1.149 237 Y CB -0.325 38.127 38.460 -0.013 0.000 0.976 237 Y HN -0.082 nan 8.280 nan 0.000 0.505 238 L N -0.103 121.207 121.223 0.145 0.000 2.275 238 L HA -0.171 4.170 4.340 0.002 0.000 0.215 238 L C 1.726 178.572 176.870 -0.041 0.000 1.119 238 L CA 1.332 56.199 54.840 0.044 0.000 0.790 238 L CB -0.357 41.743 42.059 0.070 0.000 0.919 238 L HN 0.269 nan 8.230 nan 0.000 0.443 239 E N -0.346 119.833 120.200 -0.035 0.000 2.489 239 E HA 0.057 4.408 4.350 0.002 0.000 0.193 239 E C 1.281 177.833 176.600 -0.080 0.000 1.057 239 E CA 0.424 56.795 56.400 -0.048 0.000 0.866 239 E CB 0.254 29.939 29.700 -0.024 0.000 0.916 239 E HN 0.490 nan 8.360 nan 0.000 0.500 240 G N 1.973 110.691 108.800 -0.137 0.000 2.143 240 G HA2 -0.312 3.649 3.960 0.002 0.000 0.249 240 G HA3 -0.312 3.649 3.960 0.002 0.000 0.249 240 G C 0.161 174.981 174.900 -0.133 0.000 0.981 240 G CA 0.235 45.235 45.100 -0.167 0.000 0.665 240 G HN 0.171 nan 8.290 nan 0.000 0.528 241 K N -0.286 120.056 120.400 -0.098 0.000 2.102 241 K HA 0.382 4.703 4.320 0.002 0.000 0.244 241 K C 0.233 176.800 176.600 -0.054 0.000 1.021 241 K CA -0.530 55.724 56.287 -0.055 0.000 0.913 241 K CB 0.437 32.927 32.500 -0.018 0.000 1.062 241 K HN 0.161 nan 8.250 nan 0.000 0.485 242 N N 0.793 119.479 118.700 -0.022 0.000 2.434 242 N HA 0.197 4.938 4.740 0.002 0.000 0.272 242 N C -1.135 174.394 175.510 0.031 0.000 1.040 242 N CA -0.555 52.493 53.050 -0.003 0.000 0.956 242 N CB 0.822 39.307 38.487 -0.004 0.000 1.108 242 N HN 0.387 nan 8.380 nan 0.000 0.481 243 V N 1.455 121.409 119.914 0.065 0.000 3.046 243 V HA 0.782 4.903 4.120 0.002 0.000 0.316 243 V C -2.379 173.757 176.094 0.070 0.000 1.104 243 V CA -2.298 60.052 62.300 0.082 0.000 1.006 243 V CB 1.034 32.938 31.823 0.136 0.000 1.058 243 V HN 0.544 nan 8.190 nan 0.000 0.440 244 P HA 0.149 nan 4.420 nan 0.000 0.265 244 P C 0.616 177.944 177.300 0.046 0.000 1.187 244 P CA 0.199 63.325 63.100 0.042 0.000 0.766 244 P CB 0.374 32.095 31.700 0.035 0.000 0.820 245 Q N 1.466 121.288 119.800 0.036 0.000 2.077 245 Q HA -0.302 4.039 4.340 0.002 0.000 0.206 245 Q C 1.830 177.845 176.000 0.025 0.000 0.989 245 Q CA 1.828 57.651 55.803 0.033 0.000 0.853 245 Q CB -0.304 28.447 28.738 0.023 0.000 0.907 245 Q HN 0.547 nan 8.270 nan 0.000 0.418 246 Q N 0.148 119.959 119.800 0.019 0.000 2.077 246 Q HA -0.154 4.187 4.340 0.002 0.000 0.206 246 Q C 2.187 178.193 176.000 0.011 0.000 0.989 246 Q CA 1.758 57.568 55.803 0.011 0.000 0.853 246 Q CB -0.686 28.059 28.738 0.013 0.000 0.907 246 Q HN 0.177 nan 8.270 nan 0.000 0.418 247 V N 1.090 121.017 119.914 0.021 0.000 2.261 247 V HA -0.299 3.822 4.120 0.002 0.000 0.246 247 V C 2.278 178.365 176.094 -0.011 0.000 1.047 247 V CA 1.837 64.147 62.300 0.018 0.000 1.015 247 V CB -1.326 30.517 31.823 0.034 0.000 0.642 247 V HN 0.493 nan 8.190 nan 0.000 0.446 248 A N -0.080 122.751 122.820 0.019 0.000 1.883 248 A HA -0.263 4.058 4.320 0.002 0.000 0.217 248 A C 2.295 179.854 177.584 -0.042 0.000 1.186 248 A CA 2.146 54.190 52.037 0.012 0.000 0.624 248 A CB -0.539 18.551 19.000 0.149 0.000 0.822 248 A HN 0.424 nan 8.150 nan 0.000 0.444 249 R N -0.419 120.074 120.500 -0.012 0.000 2.096 249 R HA -0.044 4.297 4.340 0.002 0.000 0.235 249 R C 2.281 178.542 176.300 -0.065 0.000 1.127 249 R CA 1.911 57.995 56.100 -0.028 0.000 0.968 249 R CB -1.526 28.762 30.300 -0.020 0.000 0.861 249 R HN 0.579 nan 8.270 nan 0.000 0.440 250 T N 0.885 115.404 114.554 -0.058 0.000 2.708 250 T HA -0.039 4.312 4.350 0.002 0.000 0.266 250 T C 1.883 176.570 174.700 -0.022 0.000 1.037 250 T CA 1.335 63.393 62.100 -0.071 0.000 1.146 250 T CB -0.187 68.696 68.868 0.024 0.000 0.865 250 T HN 0.105 nan 8.240 nan 0.000 0.435 251 I N 1.111 121.659 120.570 -0.036 0.000 2.142 251 I HA -0.182 3.989 4.170 0.002 0.000 0.240 251 I C 2.611 178.688 176.117 -0.066 0.000 1.078 251 I CA 1.497 62.746 61.300 -0.086 0.000 1.343 251 I CB -0.431 37.304 38.000 -0.442 0.000 1.046 251 I HN 0.348 nan 8.210 nan 0.000 0.405 252 E N 0.482 120.609 120.200 -0.121 0.000 2.204 252 E HA -0.224 4.127 4.350 0.002 0.000 0.195 252 E C 1.755 178.400 176.600 0.077 0.000 0.990 252 E CA 1.137 57.536 56.400 -0.001 0.000 0.821 252 E CB -0.233 29.474 29.700 0.012 0.000 0.750 252 E HN 0.453 nan 8.360 nan 0.000 0.477 253 N N 0.190 118.878 118.700 -0.020 0.000 2.080 253 N HA -0.140 4.601 4.740 0.002 0.000 0.189 253 N C 1.289 176.781 175.510 -0.029 0.000 1.036 253 N CA 1.126 54.122 53.050 -0.090 0.000 0.846 253 N CB -0.160 38.163 38.487 -0.273 0.000 1.015 253 N HN 0.225 nan 8.380 nan 0.000 0.423 254 W N -0.356 120.968 121.300 0.039 0.000 2.338 254 W HA -0.207 4.453 4.660 0.001 0.000 0.304 254 W C 2.013 178.551 176.519 0.032 0.000 1.212 254 W CA 0.814 58.182 57.345 0.038 0.000 1.264 254 W CB -0.521 28.918 29.460 -0.035 0.000 1.142 254 W HN 0.181 nan 8.180 nan 0.000 0.512 255 Y N 0.713 121.108 120.300 0.158 0.000 2.097 255 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 255 Y C 2.241 178.202 175.900 0.102 0.000 1.152 255 Y CA 2.029 60.181 58.100 0.085 0.000 1.136 255 Y CB -0.815 37.673 38.460 0.047 0.000 0.975 255 Y HN -0.178 nan 8.280 nan 0.000 0.498 256 L N 0.462 121.790 121.223 0.174 0.000 2.083 256 L HA -0.238 4.103 4.340 0.002 0.000 0.209 256 L C 2.583 179.499 176.870 0.077 0.000 1.083 256 L CA 1.937 56.836 54.840 0.098 0.000 0.752 256 L CB -0.626 41.526 42.059 0.155 0.000 0.899 256 L HN 0.209 nan 8.230 nan 0.000 0.433 257 K N 0.340 120.802 120.400 0.104 0.000 2.148 257 K HA -0.140 4.181 4.320 0.002 0.000 0.204 257 K C 1.525 178.237 176.600 0.187 0.000 1.050 257 K CA 1.712 58.086 56.287 0.144 0.000 0.942 257 K CB 0.047 32.637 32.500 0.150 0.000 0.724 257 K HN 0.387 nan 8.250 nan 0.000 0.446 258 T N -2.218 112.378 114.554 0.070 0.000 3.186 258 T HA 0.111 4.462 4.350 0.002 0.000 0.257 258 T C 1.031 175.564 174.700 -0.279 0.000 1.029 258 T CA -0.216 61.813 62.100 -0.119 0.000 0.916 258 T CB 0.617 69.398 68.868 -0.144 0.000 1.041 258 T HN 0.130 nan 8.240 nan 0.000 0.562 259 E N 2.806 122.921 120.200 -0.143 0.000 2.160 259 E HA -0.257 4.094 4.350 0.002 0.000 0.195 259 E C 2.017 178.546 176.600 -0.119 0.000 0.991 259 E CA 1.639 57.931 56.400 -0.180 0.000 0.810 259 E CB -0.508 29.183 29.700 -0.016 0.000 0.742 259 E HN 0.861 nan 8.360 nan 0.000 0.466 260 H N -0.165 118.947 119.070 0.069 0.000 2.489 260 H HA -0.004 4.553 4.556 0.001 0.000 0.293 260 H C 1.300 176.623 175.328 -0.008 0.000 1.066 260 H CA 1.310 57.415 56.048 0.095 0.000 1.305 260 H CB -0.065 29.763 29.762 0.111 0.000 1.386 260 H HN 0.156 nan 8.280 nan 0.000 0.551 261 K N 0.731 120.760 120.400 -0.618 0.000 2.305 261 K HA 0.076 4.397 4.320 0.002 0.000 0.199 261 K C 1.673 178.248 176.600 -0.042 0.000 1.047 261 K CA 0.294 56.355 56.287 -0.378 0.000 0.976 261 K CB 0.322 32.470 32.500 -0.587 0.000 0.765 261 K HN 0.278 nan 8.250 nan 0.000 0.474 262 R N 0.630 121.084 120.500 -0.076 0.000 2.427 262 R HA 0.174 4.515 4.340 0.002 0.000 0.262 262 R C 0.045 176.301 176.300 -0.073 0.000 0.943 262 R CA 0.015 56.107 56.100 -0.013 0.000 1.081 262 R CB 0.466 30.758 30.300 -0.013 0.000 1.166 262 R HN -0.016 nan 8.270 nan 0.000 0.534 263 R N 0.007 120.457 120.500 -0.083 0.000 2.836 263 R HA 0.392 4.733 4.340 0.002 0.000 0.269 263 R C -2.658 173.660 176.300 0.030 0.000 1.010 263 R CA -1.931 54.121 56.100 -0.080 0.000 0.930 263 R CB 1.328 31.482 30.300 -0.243 0.000 1.218 263 R HN -0.111 nan 8.270 nan 0.000 0.473 264 P HA 0.186 nan 4.420 nan 0.000 0.275 264 P C -2.490 174.910 177.300 0.166 0.000 1.266 264 P CA -1.151 62.024 63.100 0.124 0.000 0.793 264 P CB -0.115 31.649 31.700 0.106 0.000 1.074 265 P HA 0.025 nan 4.420 nan 0.000 0.265 265 P C -0.315 177.088 177.300 0.173 0.000 1.187 265 P CA 0.562 63.766 63.100 0.173 0.000 0.766 265 P CB 0.044 31.825 31.700 0.136 0.000 0.820 266 I N 2.037 122.704 120.570 0.162 0.000 2.556 266 I HA 0.121 4.292 4.170 0.002 0.000 0.284 266 I C 1.283 177.459 176.117 0.098 0.000 1.114 266 I CA 0.412 61.812 61.300 0.167 0.000 1.418 266 I CB 0.345 38.364 38.000 0.031 0.000 1.394 266 I HN 0.419 nan 8.210 nan 0.000 0.552 267 T N 1.713 116.357 114.554 0.150 0.000 2.910 267 T HA 0.323 4.674 4.350 0.002 0.000 0.287 267 T C 0.969 175.688 174.700 0.033 0.000 1.050 267 T CA -0.509 61.633 62.100 0.069 0.000 1.011 267 T CB 1.615 70.558 68.868 0.125 0.000 1.195 267 T HN 0.391 nan 8.240 nan 0.000 0.540 268 V N -1.209 118.600 119.914 -0.175 0.000 3.026 268 V HA 0.085 4.206 4.120 0.002 0.000 0.265 268 V C 1.666 177.663 176.094 -0.163 0.000 1.121 268 V CA 1.086 63.267 62.300 -0.200 0.000 1.142 268 V CB -1.642 29.965 31.823 -0.359 0.000 0.730 268 V HN 0.736 nan 8.190 nan 0.000 0.503 269 F N 0.409 120.437 119.950 0.131 0.000 2.664 269 F HA 0.304 4.833 4.527 0.003 0.000 0.296 269 F C 1.195 177.079 175.800 0.139 0.000 1.125 269 F CA -0.725 57.343 58.000 0.113 0.000 1.444 269 F CB -0.454 38.604 39.000 0.097 0.000 1.114 269 F HN 0.190 nan 8.300 nan 0.000 0.576 270 D N 1.030 121.642 120.400 0.353 0.000 2.341 270 D HA 0.066 4.707 4.640 0.002 0.000 0.245 270 D C 0.656 177.044 176.300 0.146 0.000 1.106 270 D CA 0.386 54.602 54.000 0.360 0.000 0.905 270 D CB 1.189 42.310 40.800 0.535 0.000 1.202 270 D HN 0.268 nan 8.370 nan 0.000 0.426 271 D N 0.301 120.717 120.400 0.026 0.000 2.516 271 D HA -0.088 4.553 4.640 0.002 0.000 0.241 271 D C 1.474 177.571 176.300 -0.338 0.000 1.246 271 D CA -0.226 53.586 54.000 -0.313 0.000 0.808 271 D CB -0.640 40.068 40.800 -0.153 0.000 1.147 271 D HN 0.404 nan 8.370 nan 0.000 0.527 272 F N 1.075 120.992 119.950 -0.054 0.000 2.269 272 F HA 0.026 4.553 4.527 0.001 0.000 0.301 272 F C 1.933 177.762 175.800 0.048 0.000 1.082 272 F CA 0.451 58.465 58.000 0.023 0.000 1.360 272 F CB -0.863 38.204 39.000 0.112 0.000 1.041 272 F HN 0.078 nan 8.300 nan 0.000 0.512 273 W N 1.737 122.525 121.300 -0.854 0.000 3.003 273 W HA 0.280 4.942 4.660 0.003 0.000 0.257 273 W C -0.176 176.202 176.519 -0.236 0.000 1.308 273 W CA -0.560 56.449 57.345 -0.561 0.000 1.529 273 W CB -0.904 28.106 29.460 -0.751 0.000 1.115 273 W HN -0.045 nan 8.180 nan 0.000 0.659 274 K N 2.961 122.857 120.400 -0.839 0.000 2.416 274 K HA 0.152 4.473 4.320 0.002 0.000 0.283 274 K C 0.085 176.535 176.600 -0.250 0.000 1.037 274 K CA 0.496 56.373 56.287 -0.683 0.000 0.995 274 K CB 0.991 33.006 32.500 -0.810 0.000 0.938 274 K HN -0.077 nan 8.250 nan 0.000 0.475 275 K N 0.000 120.328 120.400 -0.121 0.000 2.780 275 K HA 0.000 4.321 4.320 0.002 0.000 0.191 275 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 275 K CB 0.000 32.507 32.500 0.012 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543