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 4fua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF 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 0.000 176.394 176.300 0.156 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 1.013 121.305 120.200 0.153 0.000 2.151 2 E HA 0.395 4.745 4.350 0.000 0.000 0.275 2 E C 0.950 177.638 176.600 0.147 0.000 0.936 2 E CA -0.244 56.246 56.400 0.150 0.000 0.777 2 E CB 2.099 31.843 29.700 0.074 0.000 1.108 2 E HN 0.430 nan 8.360 nan 0.000 0.401 3 R N 3.448 124.028 120.500 0.133 0.000 2.153 3 R HA -0.266 4.074 4.340 0.000 0.000 0.252 3 R C 1.023 177.272 176.300 -0.085 0.000 1.158 3 R CA 2.676 58.692 56.100 -0.140 0.000 0.975 3 R CB -0.046 30.111 30.300 -0.239 0.000 0.871 3 R HN 0.593 nan 8.270 nan 0.000 0.450 4 N N -0.298 118.386 118.700 -0.026 0.000 2.216 4 N HA -0.096 4.644 4.740 0.000 0.000 0.183 4 N C 1.338 176.845 175.510 -0.004 0.000 1.017 4 N CA 0.935 53.972 53.050 -0.021 0.000 0.861 4 N CB 0.081 38.561 38.487 -0.011 0.000 0.986 4 N HN 0.060 nan 8.380 nan 0.000 0.428 5 K N 0.764 121.174 120.400 0.016 0.000 2.217 5 K HA 0.038 4.358 4.320 0.000 0.000 0.202 5 K C 1.824 178.443 176.600 0.031 0.000 1.051 5 K CA 0.594 56.896 56.287 0.025 0.000 0.952 5 K CB -0.237 32.285 32.500 0.037 0.000 0.736 5 K HN 0.301 nan 8.250 nan 0.000 0.453 6 L N 0.277 121.520 121.223 0.034 0.000 2.068 6 L HA -0.045 4.295 4.340 0.000 0.000 0.204 6 L C 2.569 179.450 176.870 0.018 0.000 1.076 6 L CA 0.967 55.831 54.840 0.041 0.000 0.753 6 L CB -0.736 41.357 42.059 0.056 0.000 0.910 6 L HN 0.040 nan 8.230 nan 0.000 0.439 7 A N 0.584 123.396 122.820 -0.014 0.000 1.917 7 A HA -0.258 4.062 4.320 0.000 0.000 0.219 7 A C 2.381 179.965 177.584 -0.000 0.000 1.182 7 A CA 1.863 53.891 52.037 -0.015 0.000 0.633 7 A CB -0.562 18.416 19.000 -0.037 0.000 0.819 7 A HN 0.335 nan 8.150 nan 0.000 0.448 8 R N -0.812 119.688 120.500 0.001 0.000 2.081 8 R HA -0.149 4.191 4.340 0.000 0.000 0.235 8 R C 2.512 178.824 176.300 0.019 0.000 1.131 8 R CA 1.721 57.824 56.100 0.005 0.000 0.960 8 R CB -0.316 29.987 30.300 0.004 0.000 0.856 8 R HN 0.704 nan 8.270 nan 0.000 0.436 9 Q N 0.252 120.070 119.800 0.029 0.000 2.079 9 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 9 Q C 2.200 178.229 176.000 0.048 0.000 0.974 9 Q CA 1.125 56.952 55.803 0.040 0.000 0.840 9 Q CB -0.020 28.748 28.738 0.051 0.000 0.898 9 Q HN 0.386 nan 8.270 nan 0.000 0.430 10 I N 0.719 121.319 120.570 0.051 0.000 2.208 10 I HA -0.308 3.862 4.170 0.000 0.000 0.245 10 I C 2.160 178.310 176.117 0.054 0.000 1.097 10 I CA 1.290 62.627 61.300 0.060 0.000 1.363 10 I CB -0.315 37.720 38.000 0.058 0.000 1.051 10 I HN 0.219 nan 8.210 nan 0.000 0.413 11 I N 0.243 120.838 120.570 0.043 0.000 2.315 11 I HA -0.250 3.920 4.170 0.000 0.000 0.248 11 I C 2.057 178.203 176.117 0.049 0.000 1.117 11 I CA 1.112 62.442 61.300 0.049 0.000 1.404 11 I CB -0.607 37.413 38.000 0.034 0.000 1.071 11 I HN 0.192 nan 8.210 nan 0.000 0.419 12 D N 0.990 121.412 120.400 0.037 0.000 2.104 12 D HA -0.154 4.486 4.640 0.000 0.000 0.194 12 D C 2.243 178.556 176.300 0.021 0.000 0.994 12 D CA 1.764 55.782 54.000 0.031 0.000 0.830 12 D CB -0.374 40.443 40.800 0.027 0.000 0.959 12 D HN 0.262 nan 8.370 nan 0.000 0.452 13 T N 0.030 114.601 114.554 0.029 0.000 2.720 13 T HA -0.167 4.183 4.350 0.000 0.000 0.268 13 T C 2.274 176.970 174.700 -0.006 0.000 1.037 13 T CA 1.055 63.169 62.100 0.024 0.000 1.144 13 T CB -0.610 68.289 68.868 0.052 0.000 0.864 13 T HN 0.239 nan 8.240 nan 0.000 0.444 14 C N 0.696 119.996 119.300 0.001 0.000 2.425 14 C HA 0.045 4.505 4.460 0.000 0.000 0.277 14 C C 2.590 177.489 174.990 -0.153 0.000 1.280 14 C CA 0.237 59.226 59.018 -0.047 0.000 1.744 14 C CB -1.302 26.453 27.740 0.025 0.000 1.989 14 C HN 0.399 nan 8.230 nan 0.000 0.491 15 L N 0.543 121.727 121.223 -0.066 0.000 2.109 15 L HA -0.036 4.304 4.340 0.000 0.000 0.207 15 L C 2.455 179.261 176.870 -0.106 0.000 1.086 15 L CA 1.687 56.485 54.840 -0.070 0.000 0.760 15 L CB -0.853 41.240 42.059 0.057 0.000 0.910 15 L HN 0.234 nan 8.230 nan 0.000 0.437 16 E N -0.842 119.314 120.200 -0.072 0.000 2.150 16 E HA -0.160 4.190 4.350 0.000 0.000 0.193 16 E C 2.255 178.784 176.600 -0.117 0.000 0.985 16 E CA 1.152 57.508 56.400 -0.075 0.000 0.814 16 E CB -0.067 29.606 29.700 -0.044 0.000 0.752 16 E HN 0.341 nan 8.360 nan 0.000 0.466 17 M N -0.611 118.910 119.600 -0.131 0.000 2.175 17 M HA -0.115 4.365 4.480 0.000 0.000 0.264 17 M C 1.918 178.110 176.300 -0.180 0.000 1.063 17 M CA 1.595 56.810 55.300 -0.141 0.000 1.119 17 M CB -0.185 32.342 32.600 -0.120 0.000 1.377 17 M HN 0.084 nan 8.290 nan 0.000 0.415 18 T N -0.384 114.009 114.554 -0.270 0.000 2.857 18 T HA -0.108 4.242 4.350 0.000 0.000 0.266 18 T C 1.816 176.417 174.700 -0.164 0.000 1.048 18 T CA 0.988 62.908 62.100 -0.301 0.000 1.139 18 T CB -0.265 68.234 68.868 -0.614 0.000 0.874 18 T HN 0.365 nan 8.240 nan 0.000 0.455 19 R N 0.556 120.974 120.500 -0.138 0.000 2.120 19 R HA 0.067 4.407 4.340 0.000 0.000 0.234 19 R C 1.927 178.177 176.300 -0.085 0.000 1.123 19 R CA 0.982 57.034 56.100 -0.080 0.000 0.975 19 R CB -0.244 30.018 30.300 -0.063 0.000 0.866 19 R HN 0.371 nan 8.270 nan 0.000 0.446 20 L N -0.870 120.277 121.223 -0.126 0.000 2.558 20 L HA 0.193 4.533 4.340 0.000 0.000 0.225 20 L C 1.073 177.896 176.870 -0.078 0.000 1.128 20 L CA 0.527 55.271 54.840 -0.160 0.000 0.868 20 L CB 0.377 42.225 42.059 -0.351 0.000 1.006 20 L HN 0.537 nan 8.230 nan 0.000 0.454 21 G N 0.388 109.150 108.800 -0.063 0.000 2.137 21 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 21 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 21 G C 0.585 175.475 174.900 -0.016 0.000 1.002 21 G CA 0.148 45.232 45.100 -0.027 0.000 0.702 21 G HN 0.325 nan 8.290 nan 0.000 0.515 22 L N -0.888 120.312 121.223 -0.038 0.000 2.592 22 L HA 0.378 4.718 4.340 0.000 0.000 0.227 22 L C 0.840 177.680 176.870 -0.050 0.000 1.127 22 L CA 0.508 55.338 54.840 -0.017 0.000 0.884 22 L CB 0.120 42.174 42.059 -0.007 0.000 1.065 22 L HN 0.333 nan 8.230 nan 0.000 0.457 23 N N -0.154 118.497 118.700 -0.082 0.000 3.340 23 N HA 0.322 5.062 4.740 0.000 0.000 0.234 23 N C -1.460 173.975 175.510 -0.124 0.000 1.196 23 N CA -0.432 52.557 53.050 -0.103 0.000 0.958 23 N CB 1.268 39.674 38.487 -0.135 0.000 1.608 23 N HN -0.043 nan 8.380 nan 0.000 0.515 24 Q N 1.630 121.373 119.800 -0.094 0.000 2.527 24 Q HA 0.651 4.991 4.340 0.000 0.000 0.280 24 Q C -0.187 175.805 176.000 -0.013 0.000 0.977 24 Q CA 0.347 56.119 55.803 -0.053 0.000 0.837 24 Q CB 1.473 30.198 28.738 -0.021 0.000 1.454 24 Q HN 1.147 nan 8.270 nan 0.000 0.387 25 G N 0.460 109.299 108.800 0.065 0.000 2.466 25 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 25 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 25 G C 0.254 175.190 174.900 0.059 0.000 1.237 25 G CA 0.333 45.463 45.100 0.051 0.000 0.954 25 G HN 1.318 nan 8.290 nan 0.000 0.580 26 T N -0.751 113.802 114.554 -0.003 0.000 3.105 26 T HA 0.688 5.038 4.350 0.000 0.000 0.253 26 T C 1.090 175.743 174.700 -0.078 0.000 1.047 26 T CA 1.493 63.586 62.100 -0.011 0.000 0.944 26 T CB 0.221 69.075 68.868 -0.024 0.000 1.016 26 T HN 2.039 nan 8.240 nan 0.000 0.544 27 A N 0.759 123.481 122.820 -0.163 0.000 2.366 27 A HA 0.708 5.028 4.320 0.000 0.000 0.249 27 A C 1.079 178.500 177.584 -0.270 0.000 1.084 27 A CA 0.179 51.987 52.037 -0.381 0.000 0.794 27 A CB -0.724 17.876 19.000 -0.666 0.000 1.034 27 A HN 1.595 nan 8.150 nan 0.000 0.491 28 G N 0.335 108.967 108.800 -0.281 0.000 2.712 28 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 28 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 28 G C -0.929 174.044 174.900 0.122 0.000 1.321 28 G CA -0.175 44.875 45.100 -0.083 0.000 0.813 28 G HN 2.233 nan 8.290 nan 0.000 0.599 29 N N -2.084 116.765 118.700 0.248 0.000 2.745 29 N HA 0.707 5.447 4.740 0.000 0.000 0.256 29 N C -1.132 174.564 175.510 0.310 0.000 1.268 29 N CA -0.710 52.481 53.050 0.236 0.000 0.887 29 N CB 2.255 40.868 38.487 0.210 0.000 1.575 29 N HN 0.974 nan 8.380 nan 0.000 0.496 30 V N -0.207 119.826 119.914 0.198 0.000 2.971 30 V HA 0.900 5.020 4.120 0.000 0.000 0.309 30 V C -0.811 175.379 176.094 0.161 0.000 1.130 30 V CA -0.586 61.862 62.300 0.247 0.000 0.964 30 V CB 1.789 33.710 31.823 0.163 0.000 1.029 30 V HN 1.093 nan 8.190 nan 0.000 0.427 31 S N 2.144 118.003 115.700 0.265 0.000 2.607 31 S HA 0.936 5.406 4.470 0.000 0.000 0.273 31 S C -1.025 173.785 174.600 0.349 0.000 1.148 31 S CA -0.504 57.849 58.200 0.254 0.000 0.833 31 S CB 2.003 65.379 63.200 0.293 0.000 1.130 31 S HN 1.714 nan 8.310 nan 0.000 0.470 32 V N -1.012 119.078 119.914 0.293 0.000 2.962 32 V HA 0.709 4.829 4.120 0.000 0.000 0.313 32 V C -0.174 176.003 176.094 0.138 0.000 1.099 32 V CA -1.264 61.190 62.300 0.257 0.000 0.971 32 V CB 1.682 33.614 31.823 0.181 0.000 1.028 32 V HN 1.167 nan 8.190 nan 0.000 0.430 33 R N 1.767 122.219 120.500 -0.079 0.000 2.401 33 R HA 0.382 4.722 4.340 0.000 0.000 0.299 33 R C -1.760 174.553 176.300 0.022 0.000 1.064 33 R CA -0.195 55.706 56.100 -0.331 0.000 1.000 33 R CB 0.404 30.433 30.300 -0.452 0.000 0.973 33 R HN 0.913 nan 8.270 nan 0.000 0.438 34 Y N 4.187 124.453 120.300 -0.056 0.000 2.396 34 Y HA 0.122 4.672 4.550 -0.000 0.000 0.332 34 Y C -0.030 175.963 175.900 0.155 0.000 1.034 34 Y CA -0.247 57.900 58.100 0.079 0.000 1.057 34 Y CB 1.200 39.766 38.460 0.178 0.000 1.220 34 Y HN 0.960 nan 8.280 nan 0.000 0.440 35 Q N 1.507 121.074 119.800 -0.388 0.000 1.640 35 Q HA -0.347 3.993 4.340 0.000 0.000 0.401 35 Q C 0.863 176.861 176.000 -0.003 0.000 0.902 35 Q CA 1.996 57.679 55.803 -0.199 0.000 0.738 35 Q CB -0.575 28.117 28.738 -0.076 0.000 4.166 35 Q HN 0.946 nan 8.270 nan 0.000 0.686 36 D N -0.205 120.251 120.400 0.093 0.000 2.264 36 D HA -0.034 4.606 4.640 0.000 0.000 0.208 36 D C 1.130 177.448 176.300 0.030 0.000 0.966 36 D CA 1.743 55.781 54.000 0.064 0.000 0.864 36 D CB -0.224 40.630 40.800 0.090 0.000 0.933 36 D HN 0.420 nan 8.370 nan 0.000 0.499 37 G N 0.229 109.038 108.800 0.015 0.000 3.157 37 G HA2 0.597 4.557 3.960 0.000 0.000 0.206 37 G HA3 0.597 4.557 3.960 0.000 0.000 0.206 37 G C 0.338 175.188 174.900 -0.082 0.000 1.903 37 G CA 0.244 45.268 45.100 -0.127 0.000 0.771 37 G HN 0.354 nan 8.290 nan 0.000 0.750 38 M N -1.336 118.184 119.600 -0.133 0.000 2.895 38 M HA 0.597 5.077 4.480 0.000 0.000 0.271 38 M C -2.235 174.090 176.300 0.041 0.000 1.174 38 M CA -0.735 54.588 55.300 0.038 0.000 0.816 38 M CB 1.866 34.545 32.600 0.132 0.000 1.647 38 M HN 0.193 nan 8.290 nan 0.000 0.506 39 L N 2.194 123.484 121.223 0.111 0.000 2.313 39 L HA 0.786 5.126 4.340 0.000 0.000 0.283 39 L C -1.091 175.810 176.870 0.052 0.000 1.013 39 L CA -0.685 54.184 54.840 0.048 0.000 0.816 39 L CB 1.938 43.988 42.059 -0.015 0.000 1.236 39 L HN 0.703 nan 8.230 nan 0.000 0.419 40 I N 1.527 122.101 120.570 0.007 0.000 2.769 40 I HA 0.368 4.538 4.170 0.000 0.000 0.298 40 I C 0.242 176.344 176.117 -0.026 0.000 1.128 40 I CA -0.312 60.973 61.300 -0.026 0.000 1.031 40 I CB 2.679 40.620 38.000 -0.098 0.000 1.235 40 I HN 0.690 nan 8.210 nan 0.000 0.423 41 T N 4.159 118.703 114.554 -0.017 0.000 2.903 41 T HA 0.313 4.663 4.350 0.000 0.000 0.314 41 T C -2.519 172.175 174.700 -0.010 0.000 1.078 41 T CA -0.879 61.227 62.100 0.011 0.000 1.114 41 T CB 0.441 69.331 68.868 0.037 0.000 0.987 41 T HN 0.364 nan 8.240 nan 0.000 0.548 42 P HA 0.208 nan 4.420 nan 0.000 0.284 42 P C -0.127 177.165 177.300 -0.013 0.000 1.258 42 P CA -0.485 62.600 63.100 -0.024 0.000 0.824 42 P CB 0.834 32.518 31.700 -0.025 0.000 1.038 43 T N 0.900 115.439 114.554 -0.025 0.000 2.817 43 T HA 0.325 4.675 4.350 0.000 0.000 0.295 43 T C 1.265 175.959 174.700 -0.011 0.000 0.958 43 T CA 1.364 63.461 62.100 -0.005 0.000 1.157 43 T CB -1.553 67.320 68.868 0.008 0.000 0.898 43 T HN 0.773 nan 8.240 nan 0.000 0.536 44 G N 4.755 113.552 108.800 -0.004 0.000 2.221 44 G HA2 -0.202 3.758 3.960 0.000 0.000 0.265 44 G HA3 -0.202 3.758 3.960 0.000 0.000 0.265 44 G C 0.085 174.979 174.900 -0.010 0.000 1.041 44 G CA 0.253 45.347 45.100 -0.010 0.000 0.807 44 G HN 0.813 nan 8.290 nan 0.000 0.502 45 I N 0.743 121.316 120.570 0.005 0.000 2.382 45 I HA 0.261 4.431 4.170 0.000 0.000 0.286 45 I C -1.987 174.153 176.117 0.037 0.000 1.002 45 I CA -2.419 58.887 61.300 0.010 0.000 1.135 45 I CB 1.898 39.905 38.000 0.012 0.000 1.288 45 I HN -0.154 nan 8.210 nan 0.000 0.448 46 P HA -0.134 nan 4.420 nan 0.000 0.263 46 P C 0.286 177.566 177.300 -0.033 0.000 1.168 46 P CA 0.272 63.348 63.100 -0.040 0.000 0.759 46 P CB 0.209 31.821 31.700 -0.147 0.000 0.782 47 Y N 1.980 122.284 120.300 0.008 0.000 2.298 47 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 47 Y C 1.402 177.306 175.900 0.007 0.000 1.164 47 Y CA 1.357 59.462 58.100 0.009 0.000 1.229 47 Y CB -1.393 37.067 38.460 0.000 0.000 0.977 47 Y HN 0.353 nan 8.280 nan 0.000 0.538 48 E N 0.926 120.843 120.200 -0.471 0.000 2.274 48 E HA -0.048 4.302 4.350 0.000 0.000 0.194 48 E C 1.426 177.946 176.600 -0.134 0.000 0.996 48 E CA 1.130 57.343 56.400 -0.311 0.000 0.840 48 E CB -0.074 29.363 29.700 -0.438 0.000 0.772 48 E HN 0.544 nan 8.360 nan 0.000 0.491 49 K N 0.222 120.566 120.400 -0.092 0.000 2.358 49 K HA 0.202 4.522 4.320 0.000 0.000 0.197 49 K C -0.006 176.632 176.600 0.063 0.000 1.025 49 K CA -0.115 56.169 56.287 -0.006 0.000 1.104 49 K CB 0.529 33.035 32.500 0.010 0.000 0.855 49 K HN 0.072 nan 8.250 nan 0.000 0.531 50 L N 1.288 122.531 121.223 0.034 0.000 2.397 50 L HA 0.156 4.496 4.340 0.000 0.000 0.271 50 L C 0.452 177.204 176.870 -0.196 0.000 1.148 50 L CA 0.104 54.950 54.840 0.011 0.000 0.825 50 L CB 1.220 43.319 42.059 0.067 0.000 1.117 50 L HN -0.024 nan 8.230 nan 0.000 0.456 51 T N -0.143 114.129 114.554 -0.471 0.000 2.883 51 T HA 0.214 4.564 4.350 0.000 0.000 0.301 51 T C 0.579 175.116 174.700 -0.271 0.000 1.158 51 T CA -0.565 61.301 62.100 -0.391 0.000 1.007 51 T CB 1.493 70.077 68.868 -0.475 0.000 1.186 51 T HN 0.667 nan 8.240 nan 0.000 0.499 52 E N 0.868 120.980 120.200 -0.146 0.000 2.233 52 E HA -0.106 4.244 4.350 0.000 0.000 0.199 52 E C 1.944 178.511 176.600 -0.054 0.000 1.004 52 E CA 1.979 58.331 56.400 -0.079 0.000 0.819 52 E CB -0.058 29.607 29.700 -0.058 0.000 0.738 52 E HN 0.552 nan 8.360 nan 0.000 0.478 53 S N -0.505 115.153 115.700 -0.069 0.000 2.453 53 S HA -0.076 4.394 4.470 0.000 0.000 0.231 53 S C 1.354 176.051 174.600 0.161 0.000 1.005 53 S CA 0.664 58.882 58.200 0.031 0.000 0.949 53 S CB -0.267 62.965 63.200 0.052 0.000 0.774 53 S HN 0.486 nan 8.310 nan 0.000 0.510 54 H N -0.259 118.802 119.070 -0.016 0.000 2.482 54 H HA 0.204 4.760 4.556 -0.000 0.000 0.286 54 H C -0.068 175.248 175.328 -0.020 0.000 1.017 54 H CA -0.471 55.567 56.048 -0.017 0.000 1.322 54 H CB 0.094 29.847 29.762 -0.014 0.000 1.426 54 H HN 0.250 nan 8.280 nan 0.000 0.546 55 I N 2.283 122.909 120.570 0.092 0.000 2.775 55 I HA -0.123 4.047 4.170 0.000 0.000 0.290 55 I C 0.148 176.281 176.117 0.028 0.000 1.203 55 I CA 0.323 61.646 61.300 0.038 0.000 1.433 55 I CB 0.420 38.422 38.000 0.004 0.000 1.354 55 I HN -0.116 nan 8.210 nan 0.000 0.579 56 V N 7.250 127.171 119.914 0.013 0.000 2.547 56 V HA 0.375 4.495 4.120 0.000 0.000 0.299 56 V C -0.383 175.743 176.094 0.055 0.000 1.040 56 V CA -0.853 61.458 62.300 0.018 0.000 0.913 56 V CB 1.556 33.347 31.823 -0.053 0.000 0.992 56 V HN 0.484 nan 8.190 nan 0.000 0.449 57 F N 5.199 125.120 119.950 -0.048 0.000 2.436 57 F HA 0.746 5.273 4.527 -0.000 0.000 0.340 57 F C -0.501 175.293 175.800 -0.010 0.000 1.113 57 F CA -0.558 57.424 58.000 -0.030 0.000 1.022 57 F CB 0.932 39.917 39.000 -0.026 0.000 1.128 57 F HN 0.327 nan 8.300 nan 0.000 0.466 58 I N 6.133 126.245 120.570 -0.763 0.000 2.465 58 I HA 0.227 4.397 4.170 0.000 0.000 0.291 58 I C -0.702 174.835 176.117 -0.966 0.000 1.014 58 I CA -0.899 60.023 61.300 -0.629 0.000 1.093 58 I CB 1.612 39.368 38.000 -0.406 0.000 1.267 58 I HN 0.639 nan 8.210 nan 0.000 0.431 59 D N 4.408 124.455 120.400 -0.589 0.000 2.478 59 D HA 0.132 4.772 4.640 0.000 0.000 0.274 59 D C 1.385 177.605 176.300 -0.135 0.000 1.234 59 D CA -0.438 53.373 54.000 -0.315 0.000 1.069 59 D CB 0.464 41.305 40.800 0.069 0.000 1.113 59 D HN 0.564 nan 8.370 nan 0.000 0.571 60 G N -0.951 107.838 108.800 -0.019 0.000 2.498 60 G HA2 -0.242 3.717 3.960 0.000 0.000 0.219 60 G HA3 -0.242 3.717 3.960 0.000 0.000 0.219 60 G C 0.937 175.863 174.900 0.042 0.000 1.119 60 G CA 0.342 45.457 45.100 0.024 0.000 0.766 60 G HN 0.506 nan 8.290 nan 0.000 0.552 61 N N 0.187 118.901 118.700 0.023 0.000 2.299 61 N HA 0.135 4.875 4.740 0.000 0.000 0.187 61 N C 1.581 177.115 175.510 0.040 0.000 1.099 61 N CA 0.847 53.920 53.050 0.037 0.000 0.867 61 N CB 0.506 39.005 38.487 0.020 0.000 0.974 61 N HN 0.398 nan 8.380 nan 0.000 0.477 62 G N 0.660 109.445 108.800 -0.024 0.000 2.144 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 62 G C -0.288 174.410 174.900 -0.336 0.000 0.988 62 G CA -0.319 44.679 45.100 -0.169 0.000 0.659 62 G HN 0.144 nan 8.290 nan 0.000 0.522 63 K N 1.605 121.878 120.400 -0.212 0.000 2.310 63 K HA 0.515 4.835 4.320 0.000 0.000 0.290 63 K C 0.481 176.953 176.600 -0.213 0.000 1.077 63 K CA -0.462 55.693 56.287 -0.220 0.000 0.922 63 K CB 0.170 32.603 32.500 -0.113 0.000 1.057 63 K HN 0.790 nan 8.250 nan 0.000 0.479 64 H N -0.143 118.780 119.070 -0.245 0.000 2.481 64 H HA 0.266 4.822 4.556 0.000 0.000 0.339 64 H C -0.448 174.843 175.328 -0.062 0.000 1.131 64 H CA -1.020 54.908 56.048 -0.199 0.000 1.301 64 H CB 0.537 30.125 29.762 -0.290 0.000 1.476 64 H HN 0.528 nan 8.280 nan 0.000 0.529 65 E N 2.144 122.448 120.200 0.175 0.000 2.442 65 E HA -0.012 4.338 4.350 0.000 0.000 0.262 65 E C -0.572 176.120 176.600 0.153 0.000 1.004 65 E CA -0.408 56.072 56.400 0.132 0.000 0.928 65 E CB 0.633 30.420 29.700 0.146 0.000 0.937 65 E HN 0.693 nan 8.360 nan 0.000 0.446 66 E N 0.961 121.193 120.200 0.054 0.000 2.459 66 E HA 0.014 4.364 4.350 0.000 0.000 0.264 66 E C 0.938 177.588 176.600 0.083 0.000 1.055 66 E CA 0.847 57.279 56.400 0.053 0.000 0.957 66 E CB 0.225 29.931 29.700 0.009 0.000 0.952 66 E HN 0.870 nan 8.360 nan 0.000 0.448 67 G N 1.961 110.809 108.800 0.080 0.000 2.180 67 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 67 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 67 G C -0.002 174.913 174.900 0.025 0.000 0.989 67 G CA 0.862 45.989 45.100 0.045 0.000 0.692 67 G HN 0.387 nan 8.290 nan 0.000 0.526 68 K N -0.573 119.852 120.400 0.042 0.000 2.427 68 K HA 0.656 4.976 4.320 0.000 0.000 0.252 68 K C -0.280 176.182 176.600 -0.230 0.000 0.931 68 K CA -0.845 55.410 56.287 -0.052 0.000 0.793 68 K CB 1.753 34.243 32.500 -0.017 0.000 1.211 68 K HN 0.086 nan 8.250 nan 0.000 0.426 69 L N 5.192 126.271 121.223 -0.239 0.000 2.276 69 L HA 0.412 4.752 4.340 0.000 0.000 0.286 69 L C -2.033 174.669 176.870 -0.280 0.000 1.024 69 L CA -2.002 52.638 54.840 -0.332 0.000 0.826 69 L CB 1.090 43.049 42.059 -0.167 0.000 1.211 69 L HN 0.383 nan 8.230 nan 0.000 0.422 70 P HA 0.030 nan 4.420 nan 0.000 0.274 70 P C -0.141 177.120 177.300 -0.064 0.000 1.256 70 P CA -0.408 62.558 63.100 -0.224 0.000 0.795 70 P CB 1.067 32.559 31.700 -0.347 0.000 1.038 71 S N 0.292 115.985 115.700 -0.012 0.000 2.552 71 S HA -0.016 4.454 4.470 0.000 0.000 0.289 71 S C 1.698 176.381 174.600 0.139 0.000 1.304 71 S CA 0.266 58.485 58.200 0.031 0.000 1.063 71 S CB -0.399 62.780 63.200 -0.035 0.000 0.848 71 S HN 0.511 nan 8.310 nan 0.000 0.499 72 S N 3.298 119.070 115.700 0.120 0.000 2.440 72 S HA -0.096 4.374 4.470 0.000 0.000 0.240 72 S C 0.987 175.583 174.600 -0.007 0.000 1.014 72 S CA 1.023 59.317 58.200 0.156 0.000 0.980 72 S CB -0.337 63.008 63.200 0.240 0.000 0.775 72 S HN 0.825 nan 8.310 nan 0.000 0.499 73 E N 1.082 121.194 120.200 -0.146 0.000 2.465 73 E HA 0.034 4.384 4.350 0.000 0.000 0.191 73 E C 1.475 177.760 176.600 -0.525 0.000 1.053 73 E CA 0.116 56.162 56.400 -0.591 0.000 0.869 73 E CB -0.443 28.639 29.700 -1.029 0.000 0.977 73 E HN 0.937 nan 8.360 nan 0.000 0.483 74 W N 2.058 123.213 121.300 -0.242 0.000 2.341 74 W HA -0.234 4.426 4.660 0.000 0.000 0.283 74 W C 1.139 177.638 176.519 -0.033 0.000 1.215 74 W CA 0.653 57.910 57.345 -0.147 0.000 1.211 74 W CB -0.847 28.545 29.460 -0.113 0.000 1.131 74 W HN 0.033 nan 8.180 nan 0.000 0.552 75 R N 0.937 120.832 120.500 -1.009 0.000 2.092 75 R HA -0.156 4.184 4.340 0.000 0.000 0.231 75 R C 2.214 178.382 176.300 -0.220 0.000 1.119 75 R CA 2.003 57.590 56.100 -0.856 0.000 0.970 75 R CB -1.341 28.375 30.300 -0.972 0.000 0.864 75 R HN 0.359 nan 8.270 nan 0.000 0.440 76 F N 0.025 119.859 119.950 -0.194 0.000 2.780 76 F HA 0.148 4.675 4.527 0.000 0.000 0.299 76 F C 1.553 177.250 175.800 -0.172 0.000 1.146 76 F CA 0.119 58.017 58.000 -0.170 0.000 1.428 76 F CB -0.751 38.124 39.000 -0.209 0.000 1.115 76 F HN -0.045 nan 8.300 nan 0.000 0.583 77 H N -0.659 118.545 119.070 0.224 0.000 2.415 77 H HA 0.011 4.567 4.556 0.000 0.000 0.297 77 H C 1.880 177.202 175.328 -0.010 0.000 1.048 77 H CA 1.439 57.538 56.048 0.085 0.000 1.365 77 H CB 0.081 29.914 29.762 0.117 0.000 1.421 77 H HN 0.334 nan 8.280 nan 0.000 0.533 78 M N 1.054 120.809 119.600 0.259 0.000 2.065 78 M HA -0.127 4.353 4.480 0.000 0.000 0.259 78 M C 2.587 178.981 176.300 0.156 0.000 1.071 78 M CA 1.868 57.327 55.300 0.265 0.000 1.109 78 M CB -0.385 32.341 32.600 0.211 0.000 1.313 78 M HN 0.207 nan 8.290 nan 0.000 0.408 79 A N -0.479 122.385 122.820 0.072 0.000 1.978 79 A HA -0.056 4.264 4.320 0.000 0.000 0.220 79 A C 2.291 179.870 177.584 -0.009 0.000 1.170 79 A CA 2.089 54.141 52.037 0.025 0.000 0.636 79 A CB -1.379 17.616 19.000 -0.007 0.000 0.810 79 A HN 0.657 nan 8.150 nan 0.000 0.448 80 A N -1.313 121.460 122.820 -0.078 0.000 1.873 80 A HA -0.038 4.282 4.320 0.000 0.000 0.215 80 A C 2.021 179.546 177.584 -0.097 0.000 1.186 80 A CA 1.494 53.428 52.037 -0.172 0.000 0.616 80 A CB -0.749 18.043 19.000 -0.347 0.000 0.823 80 A HN 0.551 nan 8.150 nan 0.000 0.442 81 Y N 0.283 120.625 120.300 0.070 0.000 2.421 81 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 81 Y C 2.554 178.486 175.900 0.053 0.000 1.136 81 Y CA 1.297 59.440 58.100 0.071 0.000 1.255 81 Y CB -0.476 38.040 38.460 0.094 0.000 0.991 81 Y HN 0.463 nan 8.280 nan 0.000 0.552 82 Q N -1.700 118.210 119.800 0.184 0.000 2.212 82 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 82 Q C 2.426 178.469 176.000 0.071 0.000 0.950 82 Q CA 1.153 57.025 55.803 0.114 0.000 0.863 82 Q CB -0.089 28.702 28.738 0.088 0.000 0.944 82 Q HN 0.202 nan 8.270 nan 0.000 0.465 83 S N -0.081 115.648 115.700 0.048 0.000 2.414 83 S HA 0.082 4.552 4.470 0.000 0.000 0.227 83 S C 0.411 175.030 174.600 0.031 0.000 1.022 83 S CA 0.527 58.739 58.200 0.021 0.000 0.958 83 S CB 0.269 63.462 63.200 -0.011 0.000 0.797 83 S HN 0.158 nan 8.310 nan 0.000 0.493 84 R N 1.153 121.685 120.500 0.053 0.000 2.443 84 R HA 0.233 4.573 4.340 0.000 0.000 0.287 84 R C -2.422 173.946 176.300 0.113 0.000 1.425 84 R CA -1.548 54.591 56.100 0.066 0.000 1.300 84 R CB 1.401 31.730 30.300 0.048 0.000 1.129 84 R HN 0.199 nan 8.270 nan 0.000 0.577 85 P HA -0.150 nan 4.420 nan 0.000 0.230 85 P C 0.233 177.587 177.300 0.089 0.000 1.158 85 P CA 1.099 64.255 63.100 0.095 0.000 0.769 85 P CB 0.345 32.084 31.700 0.065 0.000 0.807 86 D N -0.402 120.050 120.400 0.087 0.000 2.348 86 D HA 0.054 4.694 4.640 0.000 0.000 0.211 86 D C 0.616 176.978 176.300 0.104 0.000 0.998 86 D CA -0.039 54.009 54.000 0.080 0.000 0.873 86 D CB -0.059 40.782 40.800 0.068 0.000 0.925 86 D HN 0.032 nan 8.370 nan 0.000 0.524 87 A N 0.679 123.585 122.820 0.144 0.000 2.290 87 A HA 0.381 4.701 4.320 0.000 0.000 0.310 87 A C 0.501 178.249 177.584 0.274 0.000 1.202 87 A CA -0.698 51.454 52.037 0.192 0.000 0.837 87 A CB 0.687 19.795 19.000 0.180 0.000 1.139 87 A HN 0.011 nan 8.150 nan 0.000 0.509 88 N N 0.348 119.193 118.700 0.242 0.000 2.181 88 N HA 0.290 5.030 4.740 0.000 0.000 0.207 88 N C -0.211 175.494 175.510 0.326 0.000 1.182 88 N CA 0.802 53.978 53.050 0.210 0.000 0.893 88 N CB 1.105 39.657 38.487 0.108 0.000 1.032 88 N HN 0.775 nan 8.380 nan 0.000 0.513 89 A N 0.462 123.505 122.820 0.371 0.000 2.455 89 A HA 0.665 4.985 4.320 0.000 0.000 0.300 89 A C -0.998 176.733 177.584 0.245 0.000 1.040 89 A CA -0.443 51.797 52.037 0.337 0.000 0.697 89 A CB 1.616 20.748 19.000 0.220 0.000 1.265 89 A HN -0.127 nan 8.150 nan 0.000 0.407 90 V N 1.841 121.891 119.914 0.226 0.000 2.604 90 V HA 0.654 4.774 4.120 0.000 0.000 0.305 90 V C -0.542 175.659 176.094 0.178 0.000 1.043 90 V CA -0.597 61.749 62.300 0.076 0.000 0.888 90 V CB 1.738 33.472 31.823 -0.149 0.000 0.995 90 V HN 0.723 nan 8.190 nan 0.000 0.429 91 V N 3.581 123.565 119.914 0.117 0.000 2.588 91 V HA 0.530 4.650 4.120 0.000 0.000 0.304 91 V C -1.094 175.102 176.094 0.171 0.000 1.042 91 V CA -0.557 61.839 62.300 0.160 0.000 0.877 91 V CB 1.919 33.804 31.823 0.104 0.000 0.996 91 V HN 1.009 nan 8.190 nan 0.000 0.425 92 H N 4.637 123.794 119.070 0.145 0.000 2.589 92 H HA 0.769 5.325 4.556 0.000 0.000 0.351 92 H C -0.656 174.769 175.328 0.163 0.000 1.074 92 H CA -0.695 55.447 56.048 0.156 0.000 1.203 92 H CB 1.566 31.527 29.762 0.331 0.000 1.558 92 H HN 0.829 nan 8.280 nan 0.000 0.522 93 N N 1.244 119.660 118.700 -0.473 0.000 2.825 93 N HA 0.175 4.915 4.740 0.000 0.000 0.253 93 N C -1.413 174.029 175.510 -0.114 0.000 1.426 93 N CA -0.847 52.000 53.050 -0.339 0.000 0.851 93 N CB 1.023 39.434 38.487 -0.125 0.000 1.470 93 N HN 0.694 nan 8.380 nan 0.000 0.517 94 H N -0.565 118.392 119.070 -0.189 0.000 2.499 94 H HA 0.505 5.061 4.556 -0.000 0.000 0.262 94 H C -0.233 175.063 175.328 -0.053 0.000 1.363 94 H CA -0.843 55.171 56.048 -0.057 0.000 1.072 94 H CB 0.321 30.080 29.762 -0.005 0.000 1.602 94 H HN 0.693 nan 8.280 nan 0.000 0.526 95 A N 1.071 123.919 122.820 0.047 0.000 2.548 95 A HA 0.016 4.336 4.320 0.000 0.000 0.247 95 A C 1.666 179.233 177.584 -0.028 0.000 1.067 95 A CA -0.145 51.893 52.037 0.003 0.000 0.757 95 A CB 0.149 19.155 19.000 0.011 0.000 0.996 95 A HN 0.420 nan 8.150 nan 0.000 0.504 96 V N 3.091 122.941 119.914 -0.107 0.000 2.233 96 V HA -0.379 3.741 4.120 0.000 0.000 0.252 96 V C 2.094 178.043 176.094 -0.242 0.000 1.063 96 V CA 2.928 65.096 62.300 -0.221 0.000 1.032 96 V CB -1.640 29.944 31.823 -0.398 0.000 0.645 96 V HN 1.055 nan 8.190 nan 0.000 0.446 97 H N -1.729 117.342 119.070 0.002 0.000 2.363 97 H HA -0.098 4.458 4.556 0.000 0.000 0.301 97 H C 2.350 177.678 175.328 -0.000 0.000 1.074 97 H CA 1.665 57.711 56.048 -0.004 0.000 1.354 97 H CB -0.459 29.297 29.762 -0.011 0.000 1.397 97 H HN 0.384 nan 8.280 nan 0.000 0.516 98 C N 0.250 119.603 119.300 0.088 0.000 2.429 98 C HA -0.137 4.323 4.460 0.000 0.000 0.277 98 C C 2.738 177.744 174.990 0.027 0.000 1.262 98 C CA 1.652 60.698 59.018 0.045 0.000 1.733 98 C CB -0.698 27.054 27.740 0.020 0.000 2.010 98 C HN 0.643 nan 8.230 nan 0.000 0.483 99 T N 0.915 115.477 114.554 0.014 0.000 2.821 99 T HA -0.056 4.294 4.350 0.000 0.000 0.267 99 T C 2.088 176.787 174.700 -0.002 0.000 1.046 99 T CA 1.429 63.531 62.100 0.004 0.000 1.139 99 T CB -0.316 68.550 68.868 -0.003 0.000 0.871 99 T HN 0.634 nan 8.240 nan 0.000 0.454 100 A N 1.090 123.911 122.820 0.002 0.000 1.898 100 A HA -0.008 4.312 4.320 0.000 0.000 0.216 100 A C 2.548 180.130 177.584 -0.004 0.000 1.181 100 A CA 1.116 53.153 52.037 -0.000 0.000 0.620 100 A CB -0.957 18.051 19.000 0.014 0.000 0.819 100 A HN 0.344 nan 8.150 nan 0.000 0.442 101 V N 1.049 120.978 119.914 0.025 0.000 2.490 101 V HA -0.230 3.890 4.120 0.000 0.000 0.250 101 V C 2.958 179.050 176.094 -0.003 0.000 1.061 101 V CA 2.298 64.622 62.300 0.039 0.000 1.064 101 V CB -0.837 31.054 31.823 0.114 0.000 0.670 101 V HN 0.823 nan 8.190 nan 0.000 0.461 102 S N -0.341 115.346 115.700 -0.022 0.000 2.428 102 S HA -0.053 4.417 4.470 0.000 0.000 0.230 102 S C 1.908 176.409 174.600 -0.166 0.000 1.014 102 S CA 1.146 59.308 58.200 -0.062 0.000 0.957 102 S CB -0.502 62.681 63.200 -0.028 0.000 0.784 102 S HN 0.550 nan 8.310 nan 0.000 0.499 103 I N 1.115 121.590 120.570 -0.158 0.000 2.353 103 I HA -0.033 4.137 4.170 0.000 0.000 0.248 103 I C 2.037 178.010 176.117 -0.241 0.000 1.119 103 I CA 0.962 62.099 61.300 -0.271 0.000 1.417 103 I CB -0.225 37.728 38.000 -0.079 0.000 1.078 103 I HN 0.296 nan 8.210 nan 0.000 0.421 104 L N 0.270 121.418 121.223 -0.125 0.000 2.465 104 L HA -0.060 4.280 4.340 0.000 0.000 0.224 104 L C 0.575 177.394 176.870 -0.085 0.000 1.145 104 L CA 0.242 55.031 54.840 -0.085 0.000 0.834 104 L CB -0.665 41.363 42.059 -0.051 0.000 0.944 104 L HN 0.402 nan 8.230 nan 0.000 0.451 105 N N 1.488 120.119 118.700 -0.116 0.000 2.714 105 N HA -0.203 4.537 4.740 0.000 0.000 0.253 105 N C -0.449 175.040 175.510 -0.035 0.000 1.024 105 N CA 0.586 53.581 53.050 -0.091 0.000 0.726 105 N CB -0.411 38.016 38.487 -0.101 0.000 0.908 105 N HN 0.327 nan 8.380 nan 0.000 0.542 106 R N -0.075 120.424 120.500 -0.001 0.000 2.740 106 R HA 0.522 4.862 4.340 0.000 0.000 0.282 106 R C -0.225 176.091 176.300 0.027 0.000 0.969 106 R CA -0.812 55.313 56.100 0.043 0.000 0.918 106 R CB 1.566 31.948 30.300 0.136 0.000 1.175 106 R HN 0.113 nan 8.270 nan 0.000 0.464 107 S N 1.526 117.223 115.700 -0.004 0.000 2.617 107 S HA 0.367 4.837 4.470 0.000 0.000 0.269 107 S C 0.471 174.997 174.600 -0.122 0.000 1.292 107 S CA -0.521 57.646 58.200 -0.056 0.000 1.010 107 S CB 0.637 63.798 63.200 -0.066 0.000 0.944 107 S HN 0.343 nan 8.310 nan 0.000 0.536 108 I N 4.465 124.915 120.570 -0.199 0.000 2.315 108 I HA 0.282 4.452 4.170 0.000 0.000 0.291 108 I C -1.811 174.071 176.117 -0.391 0.000 1.006 108 I CA -2.107 58.930 61.300 -0.438 0.000 1.265 108 I CB 1.326 39.140 38.000 -0.310 0.000 1.387 108 I HN 0.385 nan 8.210 nan 0.000 0.475 109 P HA 0.132 nan 4.420 nan 0.000 0.293 109 P C -0.469 176.702 177.300 -0.215 0.000 1.304 109 P CA -0.592 62.338 63.100 -0.284 0.000 0.767 109 P CB 0.782 32.342 31.700 -0.232 0.000 1.247 110 A N 0.832 123.577 122.820 -0.125 0.000 3.046 110 A HA 0.119 4.439 4.320 0.000 0.000 0.259 110 A C 1.471 179.026 177.584 -0.048 0.000 1.843 110 A CA -0.282 51.709 52.037 -0.077 0.000 1.451 110 A CB -1.997 16.970 19.000 -0.055 0.000 1.025 110 A HN 0.535 nan 8.150 nan 0.000 0.625 111 I N -2.951 117.587 120.570 -0.053 0.000 3.059 111 I HA 0.169 4.339 4.170 0.000 0.000 0.270 111 I C 0.710 176.871 176.117 0.073 0.000 1.238 111 I CA 0.472 61.777 61.300 0.008 0.000 1.478 111 I CB -0.038 37.974 38.000 0.020 0.000 1.097 111 I HN 0.502 nan 8.210 nan 0.000 0.455 112 H N 0.423 119.452 119.070 -0.068 0.000 2.996 112 H HA 0.139 4.695 4.556 -0.000 0.000 0.368 112 H C -0.296 174.984 175.328 -0.080 0.000 1.185 112 H CA -0.668 55.333 56.048 -0.078 0.000 1.160 112 H CB 1.683 31.358 29.762 -0.146 0.000 1.820 112 H HN 0.142 nan 8.280 nan 0.000 0.547 113 Y N 2.159 122.331 120.300 -0.213 0.000 2.483 113 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 113 Y C 1.522 177.464 175.900 0.070 0.000 1.143 113 Y CA 0.649 58.692 58.100 -0.094 0.000 1.289 113 Y CB -0.215 38.155 38.460 -0.150 0.000 0.983 113 Y HN 0.325 nan 8.280 nan 0.000 0.556 114 M N 0.292 119.838 119.600 -0.090 0.000 2.630 114 M HA -0.021 4.459 4.480 0.000 0.000 0.254 114 M C 1.893 178.221 176.300 0.046 0.000 1.092 114 M CA 0.517 55.838 55.300 0.035 0.000 1.087 114 M CB -0.889 31.659 32.600 -0.087 0.000 1.453 114 M HN 0.573 nan 8.290 nan 0.000 0.509 115 I N 0.962 121.532 120.570 -0.000 0.000 2.423 115 I HA -0.221 3.949 4.170 0.000 0.000 0.254 115 I C 2.186 178.287 176.117 -0.027 0.000 1.151 115 I CA 1.247 62.522 61.300 -0.042 0.000 1.421 115 I CB -0.115 37.848 38.000 -0.061 0.000 1.079 115 I HN 0.226 nan 8.210 nan 0.000 0.431 116 A N 0.304 123.095 122.820 -0.049 0.000 2.125 116 A HA -0.047 4.273 4.320 0.000 0.000 0.219 116 A C 2.441 180.081 177.584 0.094 0.000 1.156 116 A CA 1.336 53.309 52.037 -0.107 0.000 0.671 116 A CB -1.007 17.727 19.000 -0.442 0.000 0.794 116 A HN 0.535 nan 8.150 nan 0.000 0.459 117 A N -0.205 122.775 122.820 0.267 0.000 1.972 117 A HA 0.196 4.516 4.320 0.000 0.000 0.219 117 A C 2.175 179.874 177.584 0.192 0.000 1.169 117 A CA 1.612 53.882 52.037 0.388 0.000 0.635 117 A CB -0.624 18.547 19.000 0.285 0.000 0.810 117 A HN 1.074 nan 8.150 nan 0.000 0.446 118 A N -1.901 120.961 122.820 0.070 0.000 2.259 118 A HA 0.428 4.748 4.320 0.000 0.000 0.208 118 A C 1.672 179.280 177.584 0.040 0.000 1.201 118 A CA 1.121 53.175 52.037 0.029 0.000 0.824 118 A CB -0.901 18.081 19.000 -0.029 0.000 0.838 118 A HN 1.824 nan 8.150 nan 0.000 0.485 119 G N -3.037 105.804 108.800 0.068 0.000 2.176 119 G HA2 0.127 4.087 3.960 0.000 0.000 0.232 119 G HA3 0.127 4.087 3.960 0.000 0.000 0.232 119 G C 0.747 175.655 174.900 0.014 0.000 0.986 119 G CA 0.356 45.487 45.100 0.052 0.000 0.643 119 G HN 1.728 nan 8.290 nan 0.000 0.522 120 G N -0.166 108.629 108.800 -0.009 0.000 2.694 120 G HA2 0.560 4.520 3.960 0.000 0.000 0.246 120 G HA3 0.560 4.520 3.960 0.000 0.000 0.246 120 G C 0.031 174.902 174.900 -0.049 0.000 1.205 120 G CA 0.636 45.719 45.100 -0.029 0.000 0.891 120 G HN 1.016 nan 8.290 nan 0.000 0.515 121 N N -0.449 118.221 118.700 -0.051 0.000 2.275 121 N HA 0.322 5.062 4.740 0.000 0.000 0.236 121 N C -0.031 175.435 175.510 -0.073 0.000 1.154 121 N CA 0.444 53.457 53.050 -0.061 0.000 0.866 121 N CB 0.573 39.027 38.487 -0.054 0.000 1.093 121 N HN 0.890 nan 8.380 nan 0.000 0.515 122 S N -0.819 114.836 115.700 -0.074 0.000 2.595 122 S HA 0.544 5.014 4.470 0.000 0.000 0.270 122 S C -1.724 172.824 174.600 -0.087 0.000 1.145 122 S CA -1.019 57.126 58.200 -0.093 0.000 0.825 122 S CB 0.990 64.141 63.200 -0.083 0.000 1.107 122 S HN -0.041 nan 8.310 nan 0.000 0.461 123 I N 2.724 123.232 120.570 -0.104 0.000 2.411 123 I HA 0.519 4.689 4.170 0.000 0.000 0.284 123 I C -2.307 173.759 176.117 -0.085 0.000 1.012 123 I CA -2.186 59.059 61.300 -0.093 0.000 1.119 123 I CB 1.381 39.319 38.000 -0.105 0.000 1.261 123 I HN 0.561 nan 8.210 nan 0.000 0.448 124 P HA 0.169 nan 4.420 nan 0.000 0.277 124 P C -0.697 176.564 177.300 -0.064 0.000 1.271 124 P CA -0.381 62.681 63.100 -0.063 0.000 0.795 124 P CB 1.880 33.547 31.700 -0.056 0.000 1.101 125 C N 1.010 120.276 119.300 -0.056 0.000 2.346 125 C HA 0.735 5.195 4.460 0.000 0.000 0.326 125 C C 0.135 175.086 174.990 -0.065 0.000 1.224 125 C CA -0.275 58.708 59.018 -0.059 0.000 1.408 125 C CB -0.535 27.176 27.740 -0.048 0.000 2.089 125 C HN 0.658 nan 8.230 nan 0.000 0.456 126 A N 7.610 130.382 122.820 -0.081 0.000 2.328 126 A HA 0.676 4.996 4.320 0.000 0.000 0.284 126 A C -2.485 175.012 177.584 -0.144 0.000 1.160 126 A CA -1.051 50.929 52.037 -0.095 0.000 0.818 126 A CB 0.055 19.000 19.000 -0.091 0.000 1.087 126 A HN 0.768 nan 8.150 nan 0.000 0.504 127 P HA -0.052 nan 4.420 nan 0.000 0.264 127 P C -0.435 176.662 177.300 -0.339 0.000 1.179 127 P CA 0.539 63.436 63.100 -0.338 0.000 0.763 127 P CB 0.106 31.472 31.700 -0.556 0.000 0.806 128 Y N 3.149 123.341 120.300 -0.180 0.000 2.550 128 Y HA 0.329 4.879 4.550 0.000 0.000 0.343 128 Y C 0.014 175.891 175.900 -0.038 0.000 1.245 128 Y CA 0.451 58.528 58.100 -0.037 0.000 1.462 128 Y CB 0.271 38.787 38.460 0.094 0.000 1.340 128 Y HN 0.537 nan 8.280 nan 0.000 0.604 129 A N 3.166 125.532 122.820 -0.757 0.000 2.594 129 A HA 0.435 4.755 4.320 0.000 0.000 0.296 129 A C -0.625 176.480 177.584 -0.798 0.000 1.061 129 A CA -0.701 51.048 52.037 -0.480 0.000 0.689 129 A CB 0.471 19.433 19.000 -0.062 0.000 1.280 129 A HN 0.672 nan 8.150 nan 0.000 0.406 130 T N 2.546 116.827 114.554 -0.456 0.000 2.923 130 T HA 0.336 4.686 4.350 0.000 0.000 0.304 130 T C 0.455 174.996 174.700 -0.264 0.000 1.044 130 T CA 1.023 62.933 62.100 -0.317 0.000 1.141 130 T CB -0.672 68.053 68.868 -0.239 0.000 1.023 130 T HN 1.007 nan 8.240 nan 0.000 0.533 131 F N 0.398 120.324 119.950 -0.039 0.000 2.589 131 F HA 0.424 4.951 4.527 0.000 0.000 0.352 131 F C 1.239 177.044 175.800 0.008 0.000 1.168 131 F CA -0.564 57.479 58.000 0.072 0.000 1.353 131 F CB -0.450 38.631 39.000 0.134 0.000 1.116 131 F HN 0.786 nan 8.300 nan 0.000 0.608 132 G N 1.519 110.373 108.800 0.089 0.000 2.225 132 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 132 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 132 G C 0.139 174.911 174.900 -0.213 0.000 1.024 132 G CA 0.441 45.489 45.100 -0.087 0.000 0.784 132 G HN 1.039 nan 8.290 nan 0.000 0.507 133 T N -1.463 112.975 114.554 -0.193 0.000 2.925 133 T HA 0.547 4.897 4.350 0.000 0.000 0.285 133 T C 1.434 176.038 174.700 -0.160 0.000 1.021 133 T CA -0.508 61.483 62.100 -0.182 0.000 1.042 133 T CB 1.493 70.256 68.868 -0.175 0.000 1.037 133 T HN 0.175 nan 8.240 nan 0.000 0.481 134 R N 1.341 121.749 120.500 -0.152 0.000 2.115 134 R HA 0.037 4.377 4.340 0.000 0.000 0.226 134 R C 2.076 178.306 176.300 -0.117 0.000 1.100 134 R CA 1.524 57.536 56.100 -0.147 0.000 0.980 134 R CB -0.205 30.022 30.300 -0.122 0.000 0.875 134 R HN 0.764 nan 8.270 nan 0.000 0.445 135 E N -0.311 119.828 120.200 -0.102 0.000 2.204 135 E HA -0.143 4.207 4.350 0.000 0.000 0.194 135 E C 1.699 178.255 176.600 -0.074 0.000 0.989 135 E CA 0.621 56.955 56.400 -0.111 0.000 0.824 135 E CB -0.040 29.620 29.700 -0.067 0.000 0.756 135 E HN 0.338 nan 8.360 nan 0.000 0.477 136 L N 0.374 121.587 121.223 -0.016 0.000 2.141 136 L HA -0.118 4.222 4.340 0.000 0.000 0.209 136 L C 2.248 179.140 176.870 0.037 0.000 1.094 136 L CA 1.021 55.895 54.840 0.056 0.000 0.763 136 L CB -0.174 41.911 42.059 0.042 0.000 0.908 136 L HN 0.164 nan 8.230 nan 0.000 0.437 137 S N -0.067 115.625 115.700 -0.013 0.000 2.368 137 S HA -0.205 4.265 4.470 0.000 0.000 0.225 137 S C 1.632 176.192 174.600 -0.066 0.000 1.030 137 S CA 1.368 59.557 58.200 -0.020 0.000 0.999 137 S CB -0.092 63.064 63.200 -0.072 0.000 0.844 137 S HN 0.483 nan 8.310 nan 0.000 0.459 138 E N 0.062 120.187 120.200 -0.126 0.000 2.110 138 E HA -0.154 4.196 4.350 0.000 0.000 0.193 138 E C 1.988 178.484 176.600 -0.173 0.000 0.988 138 E CA 1.019 57.314 56.400 -0.175 0.000 0.804 138 E CB -0.110 29.436 29.700 -0.256 0.000 0.745 138 E HN 0.515 nan 8.360 nan 0.000 0.458 139 H N -0.252 118.777 119.070 -0.068 0.000 2.326 139 H HA -0.105 4.451 4.556 0.000 0.000 0.301 139 H C 2.526 177.789 175.328 -0.107 0.000 1.081 139 H CA 1.709 57.711 56.048 -0.076 0.000 1.334 139 H CB -0.590 29.128 29.762 -0.074 0.000 1.385 139 H HN 0.206 nan 8.280 nan 0.000 0.504 140 V N 0.298 120.192 119.914 -0.034 0.000 2.307 140 V HA -0.109 4.011 4.120 0.000 0.000 0.245 140 V C 2.563 178.586 176.094 -0.118 0.000 1.045 140 V CA 1.909 64.118 62.300 -0.152 0.000 1.024 140 V CB -1.131 30.475 31.823 -0.362 0.000 0.651 140 V HN 0.368 nan 8.190 nan 0.000 0.449 141 A N 0.400 123.167 122.820 -0.089 0.000 1.917 141 A HA -0.178 4.142 4.320 0.000 0.000 0.219 141 A C 2.181 179.734 177.584 -0.051 0.000 1.182 141 A CA 2.460 54.458 52.037 -0.066 0.000 0.633 141 A CB -0.872 18.098 19.000 -0.050 0.000 0.819 141 A HN 0.558 nan 8.150 nan 0.000 0.448 142 L N -0.768 120.429 121.223 -0.043 0.000 2.093 142 L HA -0.064 4.276 4.340 0.000 0.000 0.208 142 L C 2.905 179.759 176.870 -0.027 0.000 1.085 142 L CA 1.818 56.641 54.840 -0.027 0.000 0.755 142 L CB -1.118 40.933 42.059 -0.014 0.000 0.904 142 L HN 0.418 nan 8.230 nan 0.000 0.435 143 A N -1.362 121.435 122.820 -0.037 0.000 1.968 143 A HA -0.051 4.269 4.320 0.000 0.000 0.217 143 A C 2.094 179.644 177.584 -0.057 0.000 1.169 143 A CA 0.912 52.920 52.037 -0.048 0.000 0.638 143 A CB -0.451 18.509 19.000 -0.066 0.000 0.812 143 A HN 0.372 nan 8.150 nan 0.000 0.446 144 L N -1.219 119.963 121.223 -0.068 0.000 2.591 144 L HA 0.024 4.364 4.340 0.000 0.000 0.228 144 L C 2.150 178.999 176.870 -0.035 0.000 1.133 144 L CA 0.484 55.286 54.840 -0.063 0.000 0.880 144 L CB -0.291 41.715 42.059 -0.088 0.000 1.033 144 L HN 0.334 nan 8.230 nan 0.000 0.450 145 K N 1.676 122.059 120.400 -0.028 0.000 2.032 145 K HA -0.175 4.145 4.320 0.000 0.000 0.209 145 K C 1.541 178.137 176.600 -0.007 0.000 1.048 145 K CA 1.838 58.117 56.287 -0.013 0.000 0.927 145 K CB 0.084 32.576 32.500 -0.012 0.000 0.712 145 K HN 0.381 nan 8.250 nan 0.000 0.441 146 N N -0.576 118.117 118.700 -0.012 0.000 2.200 146 N HA 0.040 4.780 4.740 0.000 0.000 0.224 146 N C -0.710 174.795 175.510 -0.008 0.000 1.179 146 N CA -0.146 52.900 53.050 -0.006 0.000 0.877 146 N CB 0.621 39.103 38.487 -0.008 0.000 1.072 146 N HN -0.117 nan 8.380 nan 0.000 0.519 147 R N 0.170 120.660 120.500 -0.015 0.000 2.725 147 R HA 0.344 4.684 4.340 0.000 0.000 0.277 147 R C 0.200 176.489 176.300 -0.018 0.000 0.987 147 R CA -0.478 55.611 56.100 -0.018 0.000 0.901 147 R CB 1.682 31.960 30.300 -0.036 0.000 1.207 147 R HN 0.016 nan 8.270 nan 0.000 0.463 148 K N 0.337 120.733 120.400 -0.006 0.000 2.400 148 K HA 0.269 4.589 4.320 0.000 0.000 0.194 148 K C 0.287 176.867 176.600 -0.033 0.000 1.033 148 K CA 0.592 56.878 56.287 -0.002 0.000 1.021 148 K CB 0.694 33.217 32.500 0.038 0.000 0.808 148 K HN 0.547 nan 8.250 nan 0.000 0.505 149 A N 0.372 123.161 122.820 -0.053 0.000 2.515 149 A HA 0.566 4.886 4.320 0.000 0.000 0.298 149 A C -1.016 176.514 177.584 -0.091 0.000 1.059 149 A CA -0.538 51.453 52.037 -0.077 0.000 0.698 149 A CB 2.086 21.041 19.000 -0.075 0.000 1.289 149 A HN -0.062 nan 8.150 nan 0.000 0.404 150 T N 1.309 115.795 114.554 -0.114 0.000 2.956 150 T HA 0.585 4.935 4.350 0.000 0.000 0.312 150 T C -0.989 173.639 174.700 -0.120 0.000 1.151 150 T CA -0.416 61.614 62.100 -0.117 0.000 1.024 150 T CB 0.557 69.342 68.868 -0.138 0.000 1.140 150 T HN 0.597 nan 8.240 nan 0.000 0.473 151 L N 3.606 124.772 121.223 -0.094 0.000 2.421 151 L HA 0.628 4.968 4.340 0.000 0.000 0.263 151 L C -0.504 176.308 176.870 -0.096 0.000 1.122 151 L CA -0.944 53.851 54.840 -0.075 0.000 0.804 151 L CB 0.812 42.842 42.059 -0.048 0.000 1.150 151 L HN 0.472 nan 8.230 nan 0.000 0.457 152 L N 1.714 122.891 121.223 -0.077 0.000 2.319 152 L HA 0.351 4.691 4.340 0.000 0.000 0.281 152 L C -0.063 176.831 176.870 0.040 0.000 1.005 152 L CA -0.412 54.385 54.840 -0.071 0.000 0.828 152 L CB 1.533 43.484 42.059 -0.180 0.000 1.227 152 L HN 0.577 nan 8.230 nan 0.000 0.415 153 Q N 3.405 123.230 119.800 0.042 0.000 2.283 153 Q HA -0.109 4.231 4.340 0.000 0.000 0.301 153 Q C 0.086 176.231 176.000 0.242 0.000 1.063 153 Q CA 0.377 56.211 55.803 0.051 0.000 0.952 153 Q CB 0.196 28.956 28.738 0.036 0.000 1.166 153 Q HN 0.598 nan 8.270 nan 0.000 0.381 154 H N 1.081 120.217 119.070 0.110 0.000 2.861 154 H HA -0.254 4.302 4.556 -0.000 0.000 0.289 154 H C -0.102 175.324 175.328 0.163 0.000 1.176 154 H CA 1.721 57.816 56.048 0.079 0.000 1.146 154 H CB -1.428 28.310 29.762 -0.040 0.000 1.330 154 H HN 0.940 nan 8.280 nan 0.000 0.379 155 H N -2.007 117.128 119.070 0.108 0.000 2.356 155 H HA 0.448 5.004 4.556 -0.000 0.000 0.149 155 H C 1.407 176.594 175.328 -0.234 0.000 1.057 155 H CA 0.482 56.518 56.048 -0.020 0.000 1.093 155 H CB 1.399 31.221 29.762 0.099 0.000 0.960 155 H HN 0.326 nan 8.280 nan 0.000 0.316 156 G N 0.835 109.729 108.800 0.158 0.000 2.539 156 G HA2 0.236 4.196 3.960 0.000 0.000 0.138 156 G HA3 0.236 4.196 3.960 0.000 0.000 0.138 156 G C -2.103 172.829 174.900 0.053 0.000 1.148 156 G CA -0.031 45.119 45.100 0.083 0.000 1.057 156 G HN 0.255 nan 8.290 nan 0.000 0.511 157 L N 0.754 122.024 121.223 0.078 0.000 2.409 157 L HA 0.887 5.227 4.340 0.000 0.000 0.262 157 L C -1.528 175.396 176.870 0.089 0.000 0.992 157 L CA -0.883 53.973 54.840 0.027 0.000 0.817 157 L CB 1.576 43.635 42.059 -0.001 0.000 1.350 157 L HN 0.803 nan 8.230 nan 0.000 0.411 158 I N 3.862 124.407 120.570 -0.042 0.000 2.478 158 I HA 0.725 4.895 4.170 0.000 0.000 0.287 158 I C -1.332 174.718 176.117 -0.112 0.000 1.042 158 I CA -0.276 60.968 61.300 -0.093 0.000 1.067 158 I CB 1.739 39.505 38.000 -0.390 0.000 1.233 158 I HN 0.807 nan 8.210 nan 0.000 0.431 159 A N 6.794 129.577 122.820 -0.062 0.000 2.386 159 A HA 0.850 5.170 4.320 0.000 0.000 0.311 159 A C -0.932 176.639 177.584 -0.022 0.000 1.068 159 A CA -0.489 51.520 52.037 -0.047 0.000 0.743 159 A CB 1.191 20.172 19.000 -0.031 0.000 1.258 159 A HN 0.933 nan 8.150 nan 0.000 0.429 160 C N 0.534 119.827 119.300 -0.012 0.000 2.797 160 C HA 1.014 5.474 4.460 0.000 0.000 0.306 160 C C -0.543 174.491 174.990 0.074 0.000 1.207 160 C CA -0.662 58.371 59.018 0.025 0.000 1.507 160 C CB 1.467 29.186 27.740 -0.034 0.000 2.028 160 C HN 0.950 nan 8.230 nan 0.000 0.475 161 E N 0.136 120.406 120.200 0.116 0.000 2.391 161 E HA 0.323 4.673 4.350 0.000 0.000 0.256 161 E C 0.943 177.627 176.600 0.140 0.000 0.975 161 E CA -0.260 56.219 56.400 0.133 0.000 0.881 161 E CB 1.721 31.518 29.700 0.161 0.000 1.728 161 E HN 0.890 nan 8.360 nan 0.000 0.446 162 V N -0.931 119.056 119.914 0.121 0.000 2.913 162 V HA -0.006 4.114 4.120 0.000 0.000 0.260 162 V C 0.323 176.481 176.094 0.107 0.000 1.098 162 V CA 1.593 63.957 62.300 0.105 0.000 1.121 162 V CB -1.112 30.757 31.823 0.076 0.000 0.714 162 V HN 0.584 nan 8.190 nan 0.000 0.487 163 N N -2.394 116.375 118.700 0.115 0.000 3.046 163 N HA 0.324 5.064 4.740 0.000 0.000 0.243 163 N C -0.117 175.467 175.510 0.124 0.000 1.452 163 N CA -0.527 52.590 53.050 0.112 0.000 0.882 163 N CB 0.924 39.460 38.487 0.081 0.000 1.425 163 N HN -0.060 nan 8.380 nan 0.000 0.517 164 L N -0.344 120.952 121.223 0.120 0.000 2.079 164 L HA -0.185 4.155 4.340 0.000 0.000 0.210 164 L C 2.285 179.225 176.870 0.116 0.000 1.081 164 L CA 2.162 57.074 54.840 0.121 0.000 0.752 164 L CB -0.388 41.736 42.059 0.107 0.000 0.896 164 L HN 0.838 nan 8.230 nan 0.000 0.433 165 E N 0.032 120.294 120.200 0.104 0.000 2.158 165 E HA -0.207 4.143 4.350 0.000 0.000 0.191 165 E C 2.019 178.720 176.600 0.169 0.000 0.982 165 E CA 0.749 57.216 56.400 0.111 0.000 0.823 165 E CB -0.090 29.653 29.700 0.072 0.000 0.766 165 E HN 0.371 nan 8.360 nan 0.000 0.468 166 K N 0.238 120.733 120.400 0.159 0.000 2.228 166 K HA 0.058 4.378 4.320 0.000 0.000 0.202 166 K C 2.085 178.871 176.600 0.310 0.000 1.051 166 K CA 0.782 57.211 56.287 0.238 0.000 0.960 166 K CB 0.059 32.648 32.500 0.148 0.000 0.743 166 K HN 0.220 nan 8.250 nan 0.000 0.458 167 A N 1.201 124.145 122.820 0.206 0.000 1.930 167 A HA -0.067 4.253 4.320 0.000 0.000 0.215 167 A C 1.973 179.641 177.584 0.140 0.000 1.176 167 A CA 0.747 52.881 52.037 0.161 0.000 0.632 167 A CB -0.327 18.756 19.000 0.138 0.000 0.819 167 A HN 0.217 nan 8.150 nan 0.000 0.445 168 L N -1.810 119.505 121.223 0.154 0.000 2.072 168 L HA -0.124 4.216 4.340 0.000 0.000 0.205 168 L C 2.428 179.389 176.870 0.152 0.000 1.079 168 L CA 1.711 56.623 54.840 0.120 0.000 0.752 168 L CB -0.339 41.781 42.059 0.102 0.000 0.906 168 L HN 0.759 nan 8.230 nan 0.000 0.436 169 W N 0.611 121.947 121.300 0.060 0.000 2.333 169 W HA -0.283 4.377 4.660 -0.000 0.000 0.316 169 W C 2.296 178.864 176.519 0.082 0.000 1.215 169 W CA 1.730 59.123 57.345 0.080 0.000 1.278 169 W CB -0.532 28.957 29.460 0.049 0.000 1.154 169 W HN 0.052 nan 8.180 nan 0.000 0.486 170 L N 0.768 121.882 121.223 -0.183 0.000 2.012 170 L HA -0.221 4.119 4.340 0.000 0.000 0.210 170 L C 2.521 179.213 176.870 -0.296 0.000 1.073 170 L CA 2.181 56.763 54.840 -0.430 0.000 0.748 170 L CB -1.207 40.808 42.059 -0.073 0.000 0.891 170 L HN 0.182 nan 8.230 nan 0.000 0.431 171 A N -1.174 121.579 122.820 -0.112 0.000 1.940 171 A HA -0.323 3.997 4.320 0.000 0.000 0.219 171 A C 2.034 179.585 177.584 -0.055 0.000 1.176 171 A CA 1.974 53.973 52.037 -0.064 0.000 0.631 171 A CB -0.857 18.141 19.000 -0.003 0.000 0.814 171 A HN 0.648 nan 8.150 nan 0.000 0.446 172 H N -0.509 118.451 119.070 -0.184 0.000 2.389 172 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 172 H C 1.938 177.124 175.328 -0.238 0.000 1.081 172 H CA 1.882 57.829 56.048 -0.169 0.000 1.345 172 H CB -0.109 29.574 29.762 -0.131 0.000 1.393 172 H HN 0.450 nan 8.280 nan 0.000 0.520 173 E N -0.292 119.622 120.200 -0.477 0.000 2.110 173 E HA -0.084 4.266 4.350 0.000 0.000 0.193 173 E C 2.356 178.723 176.600 -0.389 0.000 0.988 173 E CA 1.104 57.165 56.400 -0.564 0.000 0.804 173 E CB -0.239 28.979 29.700 -0.804 0.000 0.745 173 E HN 0.326 nan 8.360 nan 0.000 0.458 174 V N 1.028 120.767 119.914 -0.292 0.000 2.626 174 V HA -0.146 3.974 4.120 0.000 0.000 0.252 174 V C 2.183 178.194 176.094 -0.139 0.000 1.067 174 V CA 1.463 63.647 62.300 -0.193 0.000 1.081 174 V CB -0.393 31.345 31.823 -0.142 0.000 0.686 174 V HN 0.200 nan 8.190 nan 0.000 0.468 175 E N 0.315 120.440 120.200 -0.126 0.000 2.106 175 E HA -0.122 4.228 4.350 0.000 0.000 0.192 175 E C 2.242 178.783 176.600 -0.099 0.000 0.984 175 E CA 1.015 57.390 56.400 -0.041 0.000 0.806 175 E CB -0.178 29.538 29.700 0.027 0.000 0.750 175 E HN 0.470 nan 8.360 nan 0.000 0.458 176 V N 1.306 121.079 119.914 -0.236 0.000 2.270 176 V HA -0.247 3.873 4.120 0.000 0.000 0.245 176 V C 2.634 178.590 176.094 -0.230 0.000 1.043 176 V CA 1.412 63.551 62.300 -0.268 0.000 1.014 176 V CB -0.605 30.999 31.823 -0.365 0.000 0.645 176 V HN 0.212 nan 8.190 nan 0.000 0.447 177 L N 0.245 121.330 121.223 -0.231 0.000 2.042 177 L HA -0.200 4.140 4.340 0.000 0.000 0.210 177 L C 2.705 179.526 176.870 -0.082 0.000 1.076 177 L CA 1.674 56.406 54.840 -0.179 0.000 0.749 177 L CB -0.791 41.158 42.059 -0.184 0.000 0.893 177 L HN 0.385 nan 8.230 nan 0.000 0.432 178 A N -0.697 122.092 122.820 -0.052 0.000 1.969 178 A HA -0.257 4.063 4.320 0.000 0.000 0.218 178 A C 2.264 179.858 177.584 0.017 0.000 1.169 178 A CA 1.671 53.735 52.037 0.045 0.000 0.635 178 A CB -0.457 18.585 19.000 0.071 0.000 0.810 178 A HN 0.505 nan 8.150 nan 0.000 0.445 179 Q N -0.477 119.238 119.800 -0.141 0.000 2.172 179 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 179 Q C 1.838 177.713 176.000 -0.208 0.000 0.964 179 Q CA 0.941 56.508 55.803 -0.392 0.000 0.855 179 Q CB -0.173 28.177 28.738 -0.647 0.000 0.918 179 Q HN 0.672 nan 8.270 nan 0.000 0.444 180 L N -0.375 120.778 121.223 -0.117 0.000 2.156 180 L HA -0.154 4.186 4.340 0.000 0.000 0.208 180 L C 2.256 179.153 176.870 0.046 0.000 1.095 180 L CA 0.791 55.601 54.840 -0.051 0.000 0.770 180 L CB -0.463 41.564 42.059 -0.053 0.000 0.914 180 L HN 0.331 nan 8.230 nan 0.000 0.439 181 Y N 0.885 121.132 120.300 -0.088 0.000 2.133 181 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 181 Y C 2.351 178.221 175.900 -0.049 0.000 1.134 181 Y CA 1.285 59.350 58.100 -0.058 0.000 1.133 181 Y CB -0.427 38.001 38.460 -0.053 0.000 0.987 181 Y HN -0.020 nan 8.280 nan 0.000 0.502 182 L N -1.087 120.070 121.223 -0.109 0.000 2.083 182 L HA -0.256 4.084 4.340 0.000 0.000 0.209 182 L C 2.228 179.021 176.870 -0.129 0.000 1.083 182 L CA 1.866 56.609 54.840 -0.161 0.000 0.752 182 L CB -0.972 41.060 42.059 -0.045 0.000 0.899 182 L HN 0.179 nan 8.230 nan 0.000 0.433 183 T N -1.275 113.221 114.554 -0.097 0.000 2.777 183 T HA -0.149 4.201 4.350 0.000 0.000 0.266 183 T C 1.927 176.589 174.700 -0.062 0.000 1.040 183 T CA 1.902 63.958 62.100 -0.074 0.000 1.141 183 T CB -0.310 68.515 68.868 -0.072 0.000 0.868 183 T HN 0.557 nan 8.240 nan 0.000 0.444 184 T N 0.458 114.980 114.554 -0.054 0.000 3.014 184 T HA 0.120 4.470 4.350 0.000 0.000 0.263 184 T C 1.864 176.524 174.700 -0.067 0.000 1.078 184 T CA 0.269 62.348 62.100 -0.034 0.000 1.135 184 T CB -0.446 68.430 68.868 0.014 0.000 0.895 184 T HN 0.111 nan 8.240 nan 0.000 0.480 185 L N 1.365 122.499 121.223 -0.149 0.000 2.291 185 L HA 0.411 4.751 4.340 0.000 0.000 0.214 185 L C 2.655 179.445 176.870 -0.133 0.000 1.120 185 L CA 1.100 55.821 54.840 -0.200 0.000 0.799 185 L CB -0.863 40.932 42.059 -0.440 0.000 0.925 185 L HN 0.380 nan 8.230 nan 0.000 0.446 186 A N -1.020 121.735 122.820 -0.108 0.000 2.067 186 A HA -0.001 4.319 4.320 0.000 0.000 0.217 186 A C 2.134 179.688 177.584 -0.051 0.000 1.156 186 A CA 1.417 53.410 52.037 -0.073 0.000 0.683 186 A CB -0.472 18.492 19.000 -0.060 0.000 0.808 186 A HN 0.462 nan 8.150 nan 0.000 0.455 187 I N -1.328 119.214 120.570 -0.046 0.000 3.081 187 I HA 0.063 4.233 4.170 0.000 0.000 0.274 187 I C -0.101 176.000 176.117 -0.026 0.000 1.178 187 I CA 0.694 61.975 61.300 -0.030 0.000 1.460 187 I CB 0.448 38.434 38.000 -0.023 0.000 1.137 187 I HN 0.093 nan 8.210 nan 0.000 0.443 188 T N -0.289 114.247 114.554 -0.031 0.000 2.982 188 T HA 0.334 4.684 4.350 0.000 0.000 0.321 188 T C -1.447 173.237 174.700 -0.026 0.000 1.229 188 T CA -0.572 61.515 62.100 -0.021 0.000 1.044 188 T CB 2.763 71.627 68.868 -0.007 0.000 1.184 188 T HN -0.137 nan 8.240 nan 0.000 0.477 189 D N 2.886 123.276 120.400 -0.017 0.000 2.763 189 D HA 0.436 5.076 4.640 0.000 0.000 0.235 189 D C -2.190 174.111 176.300 0.001 0.000 1.334 189 D CA -1.043 52.949 54.000 -0.013 0.000 0.950 189 D CB 1.600 42.382 40.800 -0.029 0.000 1.433 189 D HN 0.342 nan 8.370 nan 0.000 0.580 190 P HA 0.313 nan 4.420 nan 0.000 0.277 190 P C -0.466 176.860 177.300 0.045 0.000 1.240 190 P CA -0.536 62.586 63.100 0.036 0.000 0.798 190 P CB 1.014 32.737 31.700 0.039 0.000 0.979 191 V N 3.548 123.514 119.914 0.086 0.000 2.530 191 V HA 0.150 4.270 4.120 0.000 0.000 0.282 191 V C -1.820 174.320 176.094 0.077 0.000 1.048 191 V CA -1.272 61.084 62.300 0.093 0.000 0.997 191 V CB 0.195 32.130 31.823 0.185 0.000 0.987 191 V HN 0.624 nan 8.190 nan 0.000 0.477 192 P HA 0.178 nan 4.420 nan 0.000 0.265 192 P C -0.690 176.628 177.300 0.029 0.000 1.187 192 P CA 0.270 63.389 63.100 0.032 0.000 0.766 192 P CB 0.436 32.151 31.700 0.025 0.000 0.820 193 V N 0.559 120.481 119.914 0.012 0.000 3.102 193 V HA 0.521 4.641 4.120 0.000 0.000 0.312 193 V C -0.374 175.716 176.094 -0.008 0.000 1.135 193 V CA -1.217 61.082 62.300 -0.002 0.000 1.022 193 V CB 1.618 33.431 31.823 -0.016 0.000 1.056 193 V HN 0.224 nan 8.190 nan 0.000 0.436 194 L N 2.496 123.711 121.223 -0.014 0.000 2.418 194 L HA 0.514 4.854 4.340 0.000 0.000 0.265 194 L C 1.054 177.911 176.870 -0.022 0.000 1.143 194 L CA -0.111 54.719 54.840 -0.017 0.000 0.809 194 L CB 1.600 43.648 42.059 -0.018 0.000 1.124 194 L HN 1.055 nan 8.230 nan 0.000 0.456 195 S N -0.448 115.239 115.700 -0.022 0.000 2.600 195 S HA 0.066 4.536 4.470 0.000 0.000 0.265 195 S C 0.491 175.073 174.600 -0.029 0.000 1.325 195 S CA -0.778 57.408 58.200 -0.023 0.000 1.002 195 S CB 1.073 64.260 63.200 -0.021 0.000 0.921 195 S HN 0.569 nan 8.310 nan 0.000 0.554 196 D N 0.632 121.015 120.400 -0.028 0.000 2.178 196 D HA -0.106 4.534 4.640 0.000 0.000 0.201 196 D C 1.727 178.007 176.300 -0.033 0.000 0.980 196 D CA 1.398 55.379 54.000 -0.032 0.000 0.842 196 D CB -0.292 40.491 40.800 -0.028 0.000 0.948 196 D HN 0.879 nan 8.370 nan 0.000 0.472 197 E N 0.568 120.751 120.200 -0.029 0.000 2.051 197 E HA -0.196 4.154 4.350 0.000 0.000 0.192 197 E C 1.862 178.440 176.600 -0.036 0.000 0.991 197 E CA 0.850 57.233 56.400 -0.028 0.000 0.799 197 E CB 0.195 29.881 29.700 -0.023 0.000 0.748 197 E HN -0.037 nan 8.360 nan 0.000 0.449 198 E N 0.655 120.833 120.200 -0.037 0.000 2.058 198 E HA -0.179 4.171 4.350 0.000 0.000 0.194 198 E C 2.084 178.648 176.600 -0.059 0.000 0.997 198 E CA 0.779 57.152 56.400 -0.046 0.000 0.801 198 E CB -0.158 29.517 29.700 -0.040 0.000 0.746 198 E HN 0.350 nan 8.360 nan 0.000 0.450 199 I N 0.905 121.441 120.570 -0.058 0.000 2.264 199 I HA -0.232 3.938 4.170 0.000 0.000 0.248 199 I C 2.392 178.455 176.117 -0.090 0.000 1.111 199 I CA 1.116 62.369 61.300 -0.078 0.000 1.382 199 I CB -1.609 36.350 38.000 -0.068 0.000 1.060 199 I HN -0.024 nan 8.210 nan 0.000 0.418 200 A N 0.748 123.530 122.820 -0.063 0.000 1.883 200 A HA -0.164 4.156 4.320 0.000 0.000 0.217 200 A C 2.562 180.112 177.584 -0.057 0.000 1.186 200 A CA 2.036 54.041 52.037 -0.053 0.000 0.624 200 A CB -1.017 17.962 19.000 -0.035 0.000 0.822 200 A HN 0.238 nan 8.150 nan 0.000 0.444 201 V N -0.329 119.552 119.914 -0.056 0.000 2.287 201 V HA -0.260 3.860 4.120 0.000 0.000 0.248 201 V C 2.566 178.617 176.094 -0.071 0.000 1.053 201 V CA 2.108 64.377 62.300 -0.052 0.000 1.027 201 V CB -0.911 30.881 31.823 -0.052 0.000 0.646 201 V HN 0.374 nan 8.190 nan 0.000 0.447 202 V N -0.485 119.356 119.914 -0.122 0.000 2.407 202 V HA -0.247 3.873 4.120 0.000 0.000 0.248 202 V C 2.267 178.177 176.094 -0.307 0.000 1.055 202 V CA 1.843 64.015 62.300 -0.212 0.000 1.049 202 V CB -0.509 31.154 31.823 -0.267 0.000 0.662 202 V HN 0.451 nan 8.190 nan 0.000 0.455 203 L N -0.568 120.518 121.223 -0.228 0.000 2.201 203 L HA -0.088 4.252 4.340 0.000 0.000 0.212 203 L C 2.669 179.538 176.870 -0.003 0.000 1.105 203 L CA 0.993 55.742 54.840 -0.152 0.000 0.775 203 L CB -0.349 41.657 42.059 -0.088 0.000 0.913 203 L HN 0.327 nan 8.230 nan 0.000 0.440 204 E N 0.232 120.429 120.200 -0.004 0.000 2.107 204 E HA -0.177 4.173 4.350 0.000 0.000 0.191 204 E C 2.045 178.693 176.600 0.080 0.000 0.982 204 E CA 0.983 57.404 56.400 0.034 0.000 0.809 204 E CB 0.040 29.747 29.700 0.012 0.000 0.756 204 E HN 0.387 nan 8.360 nan 0.000 0.459 205 K N -0.466 119.993 120.400 0.098 0.000 2.365 205 K HA -0.012 4.308 4.320 0.000 0.000 0.199 205 K C 0.644 177.433 176.600 0.315 0.000 1.045 205 K CA 0.083 56.467 56.287 0.162 0.000 0.962 205 K CB 0.072 32.654 32.500 0.137 0.000 0.759 205 K HN -0.077 nan 8.250 nan 0.000 0.469 206 F N 0.000 119.974 119.950 0.040 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.034 58.000 0.057 0.000 1.383 206 F CB 0.000 39.053 39.000 0.088 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574