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 3hiv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.046 176.094 -0.081 0.000 1.182 1 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 1 V CB 0.000 31.781 31.823 -0.069 0.000 1.184 2 I N 6.801 127.314 120.570 -0.095 0.000 2.336 2 I HA 0.552 4.722 4.170 0.000 0.000 0.292 2 I C -0.396 175.570 176.117 -0.251 0.000 0.991 2 I CA -0.467 60.721 61.300 -0.188 0.000 1.227 2 I CB 1.592 39.506 38.000 -0.143 0.000 1.366 2 I HN 0.421 nan 8.210 nan 0.000 0.466 3 I N 6.637 126.980 120.570 -0.379 0.000 2.436 3 I HA 0.362 4.532 4.170 0.000 0.000 0.289 3 I C -1.154 174.682 176.117 -0.468 0.000 1.010 3 I CA -0.640 60.501 61.300 -0.264 0.000 1.098 3 I CB 1.523 39.465 38.000 -0.097 0.000 1.266 3 I HN 0.382 nan 8.210 nan 0.000 0.434 4 Y N 3.945 124.324 120.300 0.132 0.000 2.468 4 Y HA 0.517 5.068 4.550 0.000 0.000 0.342 4 Y C -0.066 176.009 175.900 0.292 0.000 1.021 4 Y CA -0.945 57.260 58.100 0.175 0.000 1.079 4 Y CB 1.680 40.194 38.460 0.091 0.000 1.226 4 Y HN 0.422 nan 8.280 nan 0.000 0.460 5 E N 2.587 123.063 120.200 0.460 0.000 2.222 5 E HA 0.492 4.842 4.350 0.000 0.000 0.267 5 E C -1.740 175.030 176.600 0.283 0.000 0.884 5 E CA -1.132 55.457 56.400 0.316 0.000 0.764 5 E CB 3.008 32.827 29.700 0.198 0.000 1.169 5 E HN 0.374 nan 8.360 nan 0.000 0.413 6 L N 3.262 124.512 121.223 0.045 0.000 2.319 6 L HA 0.298 4.638 4.340 0.000 0.000 0.281 6 L C -0.465 176.386 176.870 -0.032 0.000 1.005 6 L CA -0.374 54.381 54.840 -0.143 0.000 0.828 6 L CB 1.311 42.946 42.059 -0.708 0.000 1.227 6 L HN 0.485 nan 8.230 nan 0.000 0.415 7 N N 5.068 123.784 118.700 0.026 0.000 2.497 7 N HA 0.144 4.884 4.740 0.000 0.000 0.268 7 N C -0.055 175.469 175.510 0.023 0.000 1.171 7 N CA -0.139 52.933 53.050 0.036 0.000 0.948 7 N CB 0.782 39.302 38.487 0.055 0.000 1.069 7 N HN 0.832 nan 8.380 nan 0.000 0.460 8 L N 2.237 123.467 121.223 0.012 0.000 2.906 8 L HA 0.179 4.519 4.340 0.000 0.000 0.255 8 L C -0.060 176.808 176.870 -0.004 0.000 1.166 8 L CA -0.039 54.799 54.840 -0.004 0.000 0.977 8 L CB 0.269 42.320 42.059 -0.013 0.000 1.313 8 L HN 0.469 nan 8.230 nan 0.000 0.549 9 Q N 0.575 120.382 119.800 0.010 0.000 2.368 9 Q HA 0.488 4.828 4.340 0.000 0.000 0.256 9 Q C 0.801 176.814 176.000 0.023 0.000 0.980 9 Q CA -0.186 55.622 55.803 0.009 0.000 0.887 9 Q CB 1.561 30.305 28.738 0.010 0.000 1.221 9 Q HN 0.260 nan 8.270 nan 0.000 0.458 10 G N 2.704 111.517 108.800 0.021 0.000 2.295 10 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 10 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 10 G C 0.115 175.062 174.900 0.080 0.000 1.055 10 G CA 0.189 45.314 45.100 0.042 0.000 0.922 10 G HN 0.576 nan 8.290 nan 0.000 0.503 11 T N 0.566 115.176 114.554 0.092 0.000 2.939 11 T HA 0.386 4.736 4.350 0.000 0.000 0.319 11 T C 0.795 175.672 174.700 0.295 0.000 1.082 11 T CA 1.018 63.220 62.100 0.171 0.000 1.133 11 T CB 1.179 70.147 68.868 0.166 0.000 1.019 11 T HN 0.322 nan 8.240 nan 0.000 0.548 12 T N 1.806 116.498 114.554 0.230 0.000 2.918 12 T HA 0.281 4.631 4.350 0.000 0.000 0.286 12 T C 1.461 176.084 174.700 -0.127 0.000 1.026 12 T CA -0.901 61.259 62.100 0.100 0.000 1.031 12 T CB 1.497 70.395 68.868 0.049 0.000 1.046 12 T HN 0.546 nan 8.240 nan 0.000 0.479 13 K N 1.452 121.527 120.400 -0.541 0.000 2.020 13 K HA -0.173 4.147 4.320 0.000 0.000 0.212 13 K C 2.345 178.794 176.600 -0.252 0.000 1.050 13 K CA 1.626 57.441 56.287 -0.787 0.000 0.929 13 K CB -0.311 31.831 32.500 -0.597 0.000 0.714 13 K HN 0.624 nan 8.250 nan 0.000 0.443 14 A N 1.435 124.176 122.820 -0.132 0.000 1.883 14 A HA -0.264 4.056 4.320 0.000 0.000 0.217 14 A C 2.084 179.680 177.584 0.020 0.000 1.186 14 A CA 1.613 53.624 52.037 -0.043 0.000 0.624 14 A CB -0.589 18.395 19.000 -0.028 0.000 0.822 14 A HN 0.361 nan 8.150 nan 0.000 0.444 15 Q N -2.046 117.787 119.800 0.056 0.000 2.061 15 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 15 Q C 2.074 178.194 176.000 0.200 0.000 0.984 15 Q CA 1.969 57.845 55.803 0.122 0.000 0.846 15 Q CB -0.413 28.405 28.738 0.133 0.000 0.902 15 Q HN 0.819 nan 8.270 nan 0.000 0.421 16 Y N 0.994 121.348 120.300 0.090 0.000 2.145 16 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 16 Y C 2.458 178.460 175.900 0.170 0.000 1.145 16 Y CA 1.560 59.756 58.100 0.160 0.000 1.148 16 Y CB -0.359 38.237 38.460 0.228 0.000 0.981 16 Y HN -0.037 nan 8.280 nan 0.000 0.507 17 S N -0.647 115.057 115.700 0.006 0.000 2.368 17 S HA -0.199 4.271 4.470 0.000 0.000 0.225 17 S C 1.942 176.498 174.600 -0.072 0.000 1.030 17 S CA 1.786 59.934 58.200 -0.087 0.000 0.999 17 S CB -0.599 62.575 63.200 -0.044 0.000 0.844 17 S HN 0.614 nan 8.310 nan 0.000 0.459 18 T N 1.823 116.374 114.554 -0.005 0.000 2.652 18 T HA -0.128 4.222 4.350 0.000 0.000 0.267 18 T C 1.459 176.154 174.700 -0.009 0.000 1.039 18 T CA 1.575 63.675 62.100 -0.000 0.000 1.153 18 T CB -0.583 68.311 68.868 0.043 0.000 0.863 18 T HN 0.509 nan 8.240 nan 0.000 0.428 19 F N 1.811 121.709 119.950 -0.086 0.000 2.126 19 F HA -0.094 4.433 4.527 0.000 0.000 0.299 19 F C 1.903 177.593 175.800 -0.183 0.000 1.096 19 F CA 1.260 59.206 58.000 -0.089 0.000 1.255 19 F CB -0.480 38.519 39.000 -0.002 0.000 0.997 19 F HN 0.055 nan 8.300 nan 0.000 0.479 20 L N 0.315 121.377 121.223 -0.269 0.000 2.093 20 L HA -0.194 4.146 4.340 0.000 0.000 0.208 20 L C 2.571 179.213 176.870 -0.379 0.000 1.085 20 L CA 1.747 56.340 54.840 -0.413 0.000 0.755 20 L CB -0.786 41.084 42.059 -0.315 0.000 0.904 20 L HN 0.164 nan 8.230 nan 0.000 0.435 21 K N -0.302 119.933 120.400 -0.274 0.000 2.057 21 K HA -0.204 4.116 4.320 0.000 0.000 0.207 21 K C 2.270 178.689 176.600 -0.301 0.000 1.049 21 K CA 1.108 57.259 56.287 -0.227 0.000 0.931 21 K CB 0.082 32.496 32.500 -0.144 0.000 0.714 21 K HN 0.185 nan 8.250 nan 0.000 0.440 22 Q N 0.732 120.295 119.800 -0.395 0.000 2.077 22 Q HA -0.202 4.139 4.340 0.000 0.000 0.206 22 Q C 2.236 177.739 176.000 -0.827 0.000 0.989 22 Q CA 1.601 57.033 55.803 -0.618 0.000 0.853 22 Q CB -0.357 27.915 28.738 -0.778 0.000 0.907 22 Q HN 0.424 nan 8.270 nan 0.000 0.418 23 L N -0.004 120.752 121.223 -0.780 0.000 2.017 23 L HA -0.186 4.154 4.340 0.000 0.000 0.208 23 L C 2.665 179.335 176.870 -0.333 0.000 1.073 23 L CA 1.269 55.760 54.840 -0.581 0.000 0.745 23 L CB -0.399 41.340 42.059 -0.533 0.000 0.894 23 L HN 0.206 nan 8.230 nan 0.000 0.432 24 R N -0.036 120.291 120.500 -0.289 0.000 2.066 24 R HA -0.143 4.197 4.340 0.000 0.000 0.232 24 R C 1.929 178.143 176.300 -0.143 0.000 1.131 24 R CA 1.537 57.530 56.100 -0.179 0.000 0.955 24 R CB -0.465 29.740 30.300 -0.159 0.000 0.851 24 R HN 0.298 nan 8.270 nan 0.000 0.432 25 D N 0.559 120.857 120.400 -0.170 0.000 2.182 25 D HA -0.174 4.466 4.640 0.000 0.000 0.201 25 D C 1.401 177.650 176.300 -0.086 0.000 0.986 25 D CA 1.355 55.284 54.000 -0.119 0.000 0.847 25 D CB -0.356 40.370 40.800 -0.124 0.000 0.942 25 D HN 0.260 nan 8.370 nan 0.000 0.467 26 D N -0.087 120.241 120.400 -0.119 0.000 2.117 26 D HA -0.096 4.544 4.640 0.000 0.000 0.198 26 D C 2.032 178.340 176.300 0.014 0.000 0.982 26 D CA 0.972 54.975 54.000 0.005 0.000 0.828 26 D CB 0.080 40.951 40.800 0.118 0.000 0.967 26 D HN 0.383 nan 8.370 nan 0.000 0.464 27 I N -1.955 118.604 120.570 -0.017 0.000 3.941 27 I HA 0.154 4.324 4.170 0.000 0.000 0.321 27 I C 0.478 176.589 176.117 -0.010 0.000 1.284 27 I CA -0.462 60.838 61.300 0.001 0.000 1.226 27 I CB -0.275 37.734 38.000 0.015 0.000 1.045 27 I HN -0.136 nan 8.210 nan 0.000 0.420 28 K N 2.373 122.756 120.400 -0.029 0.000 2.202 28 K HA 0.060 4.380 4.320 0.000 0.000 0.264 28 K C -0.514 176.055 176.600 -0.052 0.000 1.010 28 K CA -0.374 55.889 56.287 -0.041 0.000 0.940 28 K CB 0.993 33.462 32.500 -0.051 0.000 0.983 28 K HN -0.007 nan 8.250 nan 0.000 0.475 29 D N 3.410 123.762 120.400 -0.079 0.000 2.339 29 D HA 0.118 4.758 4.640 0.000 0.000 0.241 29 D C -1.515 174.708 176.300 -0.128 0.000 1.183 29 D CA -2.532 51.412 54.000 -0.093 0.000 0.859 29 D CB 1.402 42.137 40.800 -0.108 0.000 1.067 29 D HN 0.368 nan 8.370 nan 0.000 0.484 30 P HA -0.052 nan 4.420 nan 0.000 0.230 30 P C -0.003 177.233 177.300 -0.108 0.000 1.158 30 P CA 0.767 63.821 63.100 -0.077 0.000 0.769 30 P CB 0.285 31.965 31.700 -0.034 0.000 0.807 31 N N -1.270 117.343 118.700 -0.145 0.000 2.205 31 N HA 0.121 4.861 4.740 0.000 0.000 0.201 31 N C -0.067 175.260 175.510 -0.305 0.000 1.128 31 N CA -0.336 52.629 53.050 -0.142 0.000 0.867 31 N CB 0.149 38.601 38.487 -0.058 0.000 0.996 31 N HN 0.042 nan 8.380 nan 0.000 0.503 32 L N 1.587 122.525 121.223 -0.475 0.000 2.295 32 L HA 0.379 4.719 4.340 0.000 0.000 0.285 32 L C -1.024 175.367 176.870 -0.800 0.000 1.035 32 L CA -0.464 54.094 54.840 -0.469 0.000 0.806 32 L CB 0.401 42.272 42.059 -0.313 0.000 1.214 32 L HN 0.139 nan 8.230 nan 0.000 0.426 33 H N 3.981 122.981 119.070 -0.115 0.000 2.894 33 H HA 0.381 4.937 4.556 0.001 0.000 0.367 33 H C -1.413 173.901 175.328 -0.022 0.000 1.144 33 H CA -0.476 55.520 56.048 -0.087 0.000 1.180 33 H CB 1.552 31.313 29.762 -0.001 0.000 1.758 33 H HN 0.371 nan 8.280 nan 0.000 0.541 34 Y N -0.284 120.051 120.300 0.057 0.000 2.387 34 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 34 Y C 1.497 177.351 175.900 -0.077 0.000 1.067 34 Y CA -0.172 57.859 58.100 -0.115 0.000 1.114 34 Y CB 1.624 39.831 38.460 -0.422 0.000 1.208 34 Y HN 0.996 nan 8.280 nan 0.000 0.458 35 G N 1.128 109.984 108.800 0.093 0.000 2.155 35 G HA2 -0.067 3.893 3.960 0.000 0.000 0.257 35 G HA3 -0.067 3.893 3.960 0.000 0.000 0.257 35 G C 0.998 175.910 174.900 0.019 0.000 0.983 35 G CA 0.633 45.744 45.100 0.018 0.000 0.676 35 G HN 1.865 nan 8.290 nan 0.000 0.528 36 G N -1.785 107.043 108.800 0.047 0.000 2.136 36 G HA2 0.100 4.060 3.960 0.000 0.000 0.242 36 G HA3 0.100 4.060 3.960 0.000 0.000 0.242 36 G C 0.798 175.703 174.900 0.008 0.000 0.989 36 G CA 1.551 46.664 45.100 0.022 0.000 0.682 36 G HN 2.455 nan 8.290 nan 0.000 0.522 37 T N -1.956 112.626 114.554 0.046 0.000 2.897 37 T HA 0.552 4.903 4.350 0.000 0.000 0.278 37 T C 0.970 175.632 174.700 -0.064 0.000 0.981 37 T CA 0.174 62.297 62.100 0.040 0.000 0.973 37 T CB 1.464 70.424 68.868 0.152 0.000 1.092 37 T HN 0.574 nan 8.240 nan 0.000 0.543 38 N N -0.218 118.429 118.700 -0.088 0.000 2.238 38 N HA 0.156 4.896 4.740 0.000 0.000 0.222 38 N C -0.301 175.186 175.510 -0.038 0.000 1.133 38 N CA -0.378 52.517 53.050 -0.259 0.000 0.854 38 N CB -0.496 37.893 38.487 -0.164 0.000 1.041 38 N HN 0.593 nan 8.380 nan 0.000 0.510 39 L N 0.734 122.050 121.223 0.155 0.000 2.371 39 L HA 0.447 4.787 4.340 0.000 0.000 0.272 39 L C -2.014 175.018 176.870 0.269 0.000 1.124 39 L CA -2.087 52.865 54.840 0.187 0.000 0.816 39 L CB 0.718 42.880 42.059 0.171 0.000 1.129 39 L HN -0.082 nan 8.230 nan 0.000 0.448 40 P HA 0.067 nan 4.420 nan 0.000 0.267 40 P C -1.088 176.243 177.300 0.052 0.000 1.200 40 P CA -0.058 63.072 63.100 0.050 0.000 0.772 40 P CB 0.687 32.380 31.700 -0.012 0.000 0.855 41 V N 3.998 123.888 119.914 -0.039 0.000 2.709 41 V HA 0.314 4.434 4.120 0.000 0.000 0.308 41 V C 0.432 176.488 176.094 -0.063 0.000 1.062 41 V CA -0.858 61.399 62.300 -0.072 0.000 0.901 41 V CB 1.825 33.418 31.823 -0.384 0.000 1.003 41 V HN 0.407 nan 8.190 nan 0.000 0.425 42 I N 3.293 123.869 120.570 0.010 0.000 2.752 42 I HA 0.050 4.220 4.170 0.000 0.000 0.289 42 I C 0.895 176.999 176.117 -0.022 0.000 1.197 42 I CA 0.320 61.633 61.300 0.021 0.000 1.432 42 I CB 0.208 38.264 38.000 0.094 0.000 1.359 42 I HN 0.619 nan 8.210 nan 0.000 0.571 43 K N 7.181 127.567 120.400 -0.024 0.000 2.401 43 K HA 0.149 4.469 4.320 0.000 0.000 0.278 43 K C -0.177 176.411 176.600 -0.020 0.000 1.018 43 K CA -0.164 56.103 56.287 -0.033 0.000 0.981 43 K CB 0.567 33.050 32.500 -0.028 0.000 0.933 43 K HN 0.548 nan 8.250 nan 0.000 0.477 44 R N 5.331 125.818 120.500 -0.022 0.000 2.480 44 R HA 0.368 4.708 4.340 0.000 0.000 0.306 44 R C -2.315 173.974 176.300 -0.019 0.000 0.958 44 R CA -1.586 54.504 56.100 -0.017 0.000 0.861 44 R CB 1.181 31.474 30.300 -0.010 0.000 1.171 44 R HN 0.552 nan 8.270 nan 0.000 0.445 45 P HA 0.043 nan 4.420 nan 0.000 0.279 45 P C 0.423 177.710 177.300 -0.021 0.000 1.239 45 P CA -0.486 62.601 63.100 -0.022 0.000 0.789 45 P CB 1.837 33.524 31.700 -0.023 0.000 0.933 46 V N 1.983 121.883 119.914 -0.023 0.000 2.548 46 V HA 0.080 4.200 4.120 0.000 0.000 0.249 46 V C 1.077 177.159 176.094 -0.019 0.000 1.055 46 V CA 2.259 64.548 62.300 -0.019 0.000 1.065 46 V CB -0.435 31.379 31.823 -0.015 0.000 0.681 46 V HN 0.904 nan 8.190 nan 0.000 0.462 47 G N -0.777 108.006 108.800 -0.028 0.000 3.166 47 G HA2 0.566 4.526 3.960 0.000 0.000 0.267 47 G HA3 0.566 4.526 3.960 0.000 0.000 0.267 47 G C -2.669 172.218 174.900 -0.021 0.000 1.256 47 G CA -0.492 44.593 45.100 -0.024 0.000 0.859 47 G HN 0.229 nan 8.290 nan 0.000 0.590 48 P HA 0.308 nan 4.420 nan 0.000 0.271 48 P C -2.353 174.942 177.300 -0.007 0.000 1.233 48 P CA -0.529 62.562 63.100 -0.014 0.000 0.789 48 P CB 0.115 31.811 31.700 -0.006 0.000 0.951 49 P HA 0.228 nan 4.420 nan 0.000 0.276 49 P C 0.503 177.788 177.300 -0.026 0.000 1.261 49 P CA -0.445 62.660 63.100 0.007 0.000 0.800 49 P CB 1.198 32.916 31.700 0.029 0.000 1.066 50 K N -0.498 119.871 120.400 -0.051 0.000 2.305 50 K HA 0.087 4.407 4.320 0.000 0.000 0.199 50 K C -0.199 176.111 176.600 -0.483 0.000 1.047 50 K CA 0.595 56.722 56.287 -0.268 0.000 0.976 50 K CB 0.021 32.325 32.500 -0.328 0.000 0.765 50 K HN 0.354 nan 8.250 nan 0.000 0.474 51 F N 0.603 120.571 119.950 0.029 0.000 2.593 51 F HA 0.348 4.875 4.527 -0.001 0.000 0.320 51 F C -0.475 175.330 175.800 0.008 0.000 1.060 51 F CA -1.512 56.507 58.000 0.031 0.000 0.940 51 F CB 1.472 40.468 39.000 -0.006 0.000 1.268 51 F HN -0.214 nan 8.300 nan 0.000 0.475 52 L N -0.342 121.024 121.223 0.239 0.000 2.256 52 L HA 0.730 5.070 4.340 0.000 0.000 0.261 52 L C -0.858 176.088 176.870 0.125 0.000 1.022 52 L CA -1.185 53.737 54.840 0.136 0.000 0.828 52 L CB 1.498 43.644 42.059 0.144 0.000 1.374 52 L HN 0.611 nan 8.230 nan 0.000 0.436 53 R N 0.504 121.049 120.500 0.076 0.000 2.338 53 R HA 0.772 5.112 4.340 0.000 0.000 0.317 53 R C -1.659 174.766 176.300 0.210 0.000 0.968 53 R CA -0.636 55.541 56.100 0.128 0.000 0.849 53 R CB 1.644 31.989 30.300 0.075 0.000 1.128 53 R HN 0.665 nan 8.270 nan 0.000 0.448 54 V N 4.800 124.894 119.914 0.300 0.000 2.394 54 V HA 0.268 4.388 4.120 0.000 0.000 0.282 54 V C -0.403 175.881 176.094 0.316 0.000 1.031 54 V CA -0.857 61.665 62.300 0.370 0.000 0.881 54 V CB 1.560 33.645 31.823 0.437 0.000 0.982 54 V HN 0.748 nan 8.190 nan 0.000 0.451 55 N N 4.628 123.495 118.700 0.279 0.000 2.421 55 N HA 0.569 5.309 4.740 0.000 0.000 0.285 55 N C -0.904 174.704 175.510 0.164 0.000 1.027 55 N CA -0.327 52.850 53.050 0.211 0.000 0.918 55 N CB 1.800 40.389 38.487 0.170 0.000 1.152 55 N HN 0.521 nan 8.380 nan 0.000 0.485 56 L N 2.361 123.670 121.223 0.144 0.000 2.294 56 L HA 0.441 4.781 4.340 0.000 0.000 0.283 56 L C 0.043 176.956 176.870 0.071 0.000 1.015 56 L CA -0.627 54.267 54.840 0.090 0.000 0.831 56 L CB 0.948 43.086 42.059 0.131 0.000 1.217 56 L HN 0.199 nan 8.230 nan 0.000 0.420 57 K N 3.266 123.695 120.400 0.048 0.000 2.293 57 K HA 0.743 5.063 4.320 0.000 0.000 0.267 57 K C -0.407 176.207 176.600 0.023 0.000 1.010 57 K CA -0.299 56.015 56.287 0.044 0.000 0.875 57 K CB 2.146 34.678 32.500 0.053 0.000 1.106 57 K HN 0.620 nan 8.250 nan 0.000 0.450 58 A N 1.187 124.014 122.820 0.011 0.000 2.313 58 A HA 0.356 4.676 4.320 0.000 0.000 0.323 58 A C 1.190 178.774 177.584 -0.001 0.000 1.133 58 A CA -0.583 51.452 52.037 -0.003 0.000 0.847 58 A CB 0.934 19.920 19.000 -0.024 0.000 1.308 58 A HN 0.741 nan 8.150 nan 0.000 0.475 59 S N -0.197 115.500 115.700 -0.005 0.000 2.400 59 S HA -0.159 4.312 4.470 0.000 0.000 0.232 59 S C 1.525 176.120 174.600 -0.008 0.000 1.025 59 S CA 2.336 60.535 58.200 -0.003 0.000 0.993 59 S CB -0.791 62.406 63.200 -0.005 0.000 0.808 59 S HN 0.714 nan 8.310 nan 0.000 0.478 60 T N 1.325 115.867 114.554 -0.019 0.000 2.867 60 T HA 0.405 4.755 4.350 0.000 0.000 0.268 60 T C 0.895 175.578 174.700 -0.028 0.000 1.057 60 T CA 1.205 63.287 62.100 -0.030 0.000 1.136 60 T CB -0.627 68.214 68.868 -0.046 0.000 0.874 60 T HN 0.894 nan 8.240 nan 0.000 0.466 61 G N -0.682 108.108 108.800 -0.017 0.000 2.324 61 G HA2 0.379 4.339 3.960 0.000 0.000 0.293 61 G HA3 0.379 4.339 3.960 0.000 0.000 0.293 61 G C -1.451 173.459 174.900 0.018 0.000 1.297 61 G CA -0.802 44.297 45.100 -0.002 0.000 0.853 61 G HN -0.003 nan 8.290 nan 0.000 0.535 62 T N 0.175 114.763 114.554 0.057 0.000 2.807 62 T HA 0.619 4.969 4.350 0.000 0.000 0.279 62 T C -0.267 174.493 174.700 0.100 0.000 0.993 62 T CA -0.348 61.803 62.100 0.085 0.000 0.970 62 T CB 1.696 70.636 68.868 0.119 0.000 0.950 62 T HN 0.628 nan 8.240 nan 0.000 0.441 63 V N 3.108 123.072 119.914 0.084 0.000 2.483 63 V HA 0.583 4.703 4.120 0.000 0.000 0.295 63 V C 0.113 176.321 176.094 0.188 0.000 1.035 63 V CA -0.517 61.852 62.300 0.115 0.000 0.896 63 V CB 1.909 33.738 31.823 0.010 0.000 0.986 63 V HN 0.946 nan 8.190 nan 0.000 0.447 64 S N 4.722 120.537 115.700 0.192 0.000 2.607 64 S HA 0.830 5.300 4.470 0.000 0.000 0.303 64 S C -0.720 174.066 174.600 0.311 0.000 1.086 64 S CA -0.611 57.733 58.200 0.240 0.000 0.995 64 S CB 1.581 64.922 63.200 0.236 0.000 1.084 64 S HN 0.503 nan 8.310 nan 0.000 0.507 65 L N 1.005 122.478 121.223 0.416 0.000 2.333 65 L HA 0.849 5.189 4.340 0.000 0.000 0.263 65 L C -0.443 176.717 176.870 0.483 0.000 1.014 65 L CA -1.211 53.892 54.840 0.439 0.000 0.820 65 L CB 1.751 44.007 42.059 0.328 0.000 1.352 65 L HN 0.689 nan 8.230 nan 0.000 0.421 66 A N 1.781 124.839 122.820 0.396 0.000 2.258 66 A HA 0.710 5.030 4.320 0.000 0.000 0.316 66 A C -0.683 177.043 177.584 0.236 0.000 1.279 66 A CA -0.450 51.687 52.037 0.167 0.000 0.876 66 A CB 0.862 19.796 19.000 -0.110 0.000 1.170 66 A HN 0.381 nan 8.150 nan 0.000 0.520 67 V N 3.591 123.693 119.914 0.313 0.000 2.384 67 V HA 0.269 4.389 4.120 0.000 0.000 0.287 67 V C 0.346 176.704 176.094 0.440 0.000 1.020 67 V CA -0.566 61.940 62.300 0.343 0.000 0.850 67 V CB 1.361 33.334 31.823 0.250 0.000 0.987 67 V HN 1.008 nan 8.190 nan 0.000 0.436 68 Q N 3.963 124.055 119.800 0.487 0.000 2.311 68 Q HA 0.156 4.497 4.340 0.000 0.000 0.272 68 Q C 0.980 177.040 176.000 0.099 0.000 1.012 68 Q CA 0.075 55.980 55.803 0.170 0.000 0.891 68 Q CB 0.699 29.581 28.738 0.239 0.000 1.201 68 Q HN 0.619 nan 8.270 nan 0.000 0.391 69 R N 1.179 121.662 120.500 -0.028 0.000 2.119 69 R HA -0.064 4.276 4.340 0.000 0.000 0.222 69 R C 2.245 178.573 176.300 0.047 0.000 1.088 69 R CA 1.245 57.361 56.100 0.027 0.000 0.984 69 R CB 0.106 30.408 30.300 0.004 0.000 0.884 69 R HN 0.742 nan 8.270 nan 0.000 0.447 70 S N 0.954 116.662 115.700 0.015 0.000 2.474 70 S HA -0.115 4.355 4.470 0.000 0.000 0.235 70 S C 1.068 175.767 174.600 0.164 0.000 0.997 70 S CA 1.155 59.385 58.200 0.050 0.000 0.949 70 S CB -0.370 62.824 63.200 -0.010 0.000 0.766 70 S HN 0.640 nan 8.310 nan 0.000 0.517 71 N N -0.323 118.527 118.700 0.251 0.000 2.073 71 N HA 0.212 4.952 4.740 0.000 0.000 0.227 71 N C 0.021 175.794 175.510 0.439 0.000 1.367 71 N CA -0.047 53.293 53.050 0.482 0.000 0.775 71 N CB -0.001 38.754 38.487 0.447 0.000 1.234 71 N HN 0.203 nan 8.380 nan 0.000 0.512 72 L N 0.274 121.651 121.223 0.256 0.000 4.179 72 L HA -0.271 4.069 4.340 0.000 0.000 0.418 72 L C -0.810 176.153 176.870 0.154 0.000 1.168 72 L CA 0.650 55.561 54.840 0.119 0.000 0.972 72 L CB -2.010 39.987 42.059 -0.104 0.000 2.005 72 L HN 0.386 nan 8.230 nan 0.000 0.935 73 Y N -0.456 119.959 120.300 0.193 0.000 2.377 73 Y HA 0.290 4.841 4.550 0.001 0.000 0.330 73 Y C 0.861 176.918 175.900 0.263 0.000 1.108 73 Y CA -0.352 57.902 58.100 0.256 0.000 1.308 73 Y CB 0.885 39.607 38.460 0.436 0.000 1.216 73 Y HN -0.201 nan 8.280 nan 0.000 0.518 74 V N 5.113 125.171 119.914 0.240 0.000 2.508 74 V HA 0.111 4.231 4.120 0.000 0.000 0.281 74 V C 0.628 176.877 176.094 0.258 0.000 1.041 74 V CA 0.613 63.067 62.300 0.256 0.000 1.016 74 V CB 0.725 32.688 31.823 0.234 0.000 0.984 74 V HN 1.028 nan 8.190 nan 0.000 0.478 75 A N 4.017 126.836 122.820 -0.001 0.000 2.108 75 A HA 0.817 5.137 4.320 0.000 0.000 0.206 75 A C 0.860 178.307 177.584 -0.228 0.000 1.212 75 A CA 0.754 52.459 52.037 -0.553 0.000 0.843 75 A CB 0.313 18.837 19.000 -0.795 0.000 0.902 75 A HN 1.279 nan 8.150 nan 0.000 0.477 76 A N -1.393 121.398 122.820 -0.047 0.000 2.597 76 A HA 0.604 4.924 4.320 0.000 0.000 0.292 76 A C -1.169 176.554 177.584 0.233 0.000 1.057 76 A CA -0.282 51.777 52.037 0.036 0.000 0.674 76 A CB 0.274 19.348 19.000 0.122 0.000 1.278 76 A HN 1.316 nan 8.150 nan 0.000 0.416 77 Y N -0.760 119.573 120.300 0.056 0.000 2.609 77 Y HA 0.855 5.405 4.550 0.001 0.000 0.342 77 Y C -1.433 174.367 175.900 -0.167 0.000 1.058 77 Y CA -1.762 56.359 58.100 0.035 0.000 1.055 77 Y CB 1.548 40.097 38.460 0.149 0.000 1.292 77 Y HN 0.985 nan 8.280 nan 0.000 0.476 78 L N 2.882 123.901 121.223 -0.339 0.000 2.372 78 L HA 0.978 5.318 4.340 0.000 0.000 0.274 78 L C -1.325 175.547 176.870 0.003 0.000 0.988 78 L CA -0.542 54.006 54.840 -0.487 0.000 0.833 78 L CB 1.263 42.686 42.059 -1.060 0.000 1.236 78 L HN 1.058 nan 8.230 nan 0.000 0.410 79 A N 4.338 127.204 122.820 0.076 0.000 2.475 79 A HA 0.633 4.954 4.320 0.000 0.000 0.301 79 A C -1.052 176.465 177.584 -0.113 0.000 1.059 79 A CA -0.857 51.230 52.037 0.083 0.000 0.710 79 A CB 1.313 20.429 19.000 0.193 0.000 1.288 79 A HN 0.600 nan 8.150 nan 0.000 0.408 80 K N 1.707 121.888 120.400 -0.364 0.000 2.412 80 K HA 0.086 4.406 4.320 0.000 0.000 0.281 80 K C 0.233 176.710 176.600 -0.206 0.000 1.027 80 K CA -0.113 55.880 56.287 -0.490 0.000 0.989 80 K CB 0.491 32.656 32.500 -0.559 0.000 0.935 80 K HN 0.857 nan 8.250 nan 0.000 0.475 81 N N 1.879 120.490 118.700 -0.148 0.000 2.328 81 N HA -0.070 4.671 4.740 0.000 0.000 0.277 81 N C 0.662 176.119 175.510 -0.089 0.000 1.286 81 N CA -0.206 52.803 53.050 -0.068 0.000 0.949 81 N CB 0.077 38.555 38.487 -0.016 0.000 1.136 81 N HN 0.509 nan 8.380 nan 0.000 0.550 82 N N -0.857 117.809 118.700 -0.058 0.000 2.459 82 N HA -0.130 4.610 4.740 0.000 0.000 0.181 82 N C -0.205 175.273 175.510 -0.054 0.000 1.046 82 N CA 0.772 53.788 53.050 -0.055 0.000 0.904 82 N CB -0.746 37.718 38.487 -0.039 0.000 0.964 82 N HN 0.604 nan 8.380 nan 0.000 0.444 83 N N 0.360 119.028 118.700 -0.054 0.000 2.314 83 N HA 0.048 4.788 4.740 0.000 0.000 0.200 83 N C -0.350 175.123 175.510 -0.062 0.000 1.135 83 N CA -0.152 52.870 53.050 -0.047 0.000 0.835 83 N CB 0.158 38.625 38.487 -0.034 0.000 0.989 83 N HN -0.008 nan 8.380 nan 0.000 0.478 84 K N 0.612 120.954 120.400 -0.096 0.000 3.129 84 K HA -0.229 4.091 4.320 0.000 0.000 0.273 84 K C -1.087 175.431 176.600 -0.137 0.000 1.123 84 K CA 0.668 56.878 56.287 -0.129 0.000 0.800 84 K CB -1.274 31.179 32.500 -0.078 0.000 1.238 84 K HN 0.383 nan 8.250 nan 0.000 0.492 85 Q N -0.352 119.365 119.800 -0.139 0.000 2.274 85 Q HA 0.405 4.745 4.340 0.000 0.000 0.260 85 Q C -0.398 175.495 176.000 -0.180 0.000 0.974 85 Q CA -0.919 54.829 55.803 -0.091 0.000 0.876 85 Q CB 0.919 29.638 28.738 -0.032 0.000 1.297 85 Q HN 0.087 nan 8.270 nan 0.000 0.446 86 F N 1.341 121.256 119.950 -0.058 0.000 2.399 86 F HA 0.367 4.894 4.527 0.000 0.000 0.342 86 F C 0.595 176.307 175.800 -0.146 0.000 1.106 86 F CA 0.098 58.043 58.000 -0.092 0.000 1.196 86 F CB 0.876 39.822 39.000 -0.091 0.000 1.163 86 F HN 0.332 nan 8.300 nan 0.000 0.547 87 R N 1.756 122.228 120.500 -0.046 0.000 2.651 87 R HA 0.794 5.134 4.340 0.000 0.000 0.278 87 R C -1.804 174.169 176.300 -0.544 0.000 1.010 87 R CA -0.772 55.135 56.100 -0.323 0.000 0.896 87 R CB 1.602 31.626 30.300 -0.460 0.000 1.211 87 R HN 0.731 nan 8.270 nan 0.000 0.456 88 A N 3.138 125.603 122.820 -0.591 0.000 2.324 88 A HA 0.654 4.974 4.320 0.000 0.000 0.330 88 A C -1.645 175.510 177.584 -0.715 0.000 1.165 88 A CA -0.439 51.267 52.037 -0.553 0.000 0.813 88 A CB 0.627 19.516 19.000 -0.185 0.000 1.197 88 A HN 0.621 nan 8.150 nan 0.000 0.484 89 Y N 0.784 120.817 120.300 -0.445 0.000 2.391 89 Y HA 0.534 5.084 4.550 0.001 0.000 0.341 89 Y C -0.461 175.285 175.900 -0.257 0.000 0.965 89 Y CA -0.730 57.136 58.100 -0.390 0.000 1.067 89 Y CB 1.473 39.612 38.460 -0.535 0.000 1.199 89 Y HN 0.723 nan 8.280 nan 0.000 0.450 90 Y N -0.416 119.805 120.300 -0.131 0.000 2.499 90 Y HA 0.779 5.329 4.550 0.000 0.000 0.347 90 Y C -1.128 174.683 175.900 -0.149 0.000 0.987 90 Y CA -2.556 55.439 58.100 -0.176 0.000 1.044 90 Y CB 0.799 39.209 38.460 -0.083 0.000 1.245 90 Y HN 0.392 nan 8.280 nan 0.000 0.461 91 F N 2.053 122.069 119.950 0.110 0.000 2.563 91 F HA 0.151 4.678 4.527 -0.000 0.000 0.363 91 F C 0.996 176.881 175.800 0.141 0.000 1.123 91 F CA -0.287 57.746 58.000 0.055 0.000 1.307 91 F CB 0.627 39.734 39.000 0.179 0.000 1.115 91 F HN 0.536 nan 8.300 nan 0.000 0.592 92 K N 1.883 122.423 120.400 0.233 0.000 2.419 92 K HA 0.250 4.570 4.320 0.000 0.000 0.282 92 K C 1.010 177.766 176.600 0.262 0.000 1.056 92 K CA 0.925 57.315 56.287 0.172 0.000 1.035 92 K CB -0.268 32.297 32.500 0.109 0.000 0.921 92 K HN 0.927 nan 8.250 nan 0.000 0.472 93 G N 3.946 112.910 108.800 0.273 0.000 2.159 93 G HA2 -0.301 3.660 3.960 0.000 0.000 0.256 93 G HA3 -0.301 3.660 3.960 0.000 0.000 0.256 93 G C -0.104 174.948 174.900 0.254 0.000 0.977 93 G CA -0.016 45.219 45.100 0.225 0.000 0.652 93 G HN 0.624 nan 8.290 nan 0.000 0.531 94 F N 1.728 121.830 119.950 0.253 0.000 2.484 94 F HA 0.444 4.971 4.527 -0.000 0.000 0.360 94 F C 1.114 177.016 175.800 0.169 0.000 1.101 94 F CA -0.367 57.774 58.000 0.236 0.000 1.251 94 F CB 0.775 39.987 39.000 0.353 0.000 1.132 94 F HN 0.077 nan 8.300 nan 0.000 0.570 95 Q N 7.204 126.970 119.800 -0.057 0.000 3.107 95 Q HA 0.179 4.519 4.340 0.000 0.000 0.268 95 Q C -0.423 175.788 176.000 0.353 0.000 1.382 95 Q CA 0.353 56.195 55.803 0.065 0.000 0.927 95 Q CB -0.217 28.465 28.738 -0.093 0.000 1.755 95 Q HN 0.609 nan 8.270 nan 0.000 0.545 96 I N 0.037 120.824 120.570 0.361 0.000 2.608 96 I HA 0.371 4.541 4.170 0.000 0.000 0.295 96 I C -0.155 175.917 176.117 -0.074 0.000 1.049 96 I CA -0.531 60.862 61.300 0.156 0.000 1.063 96 I CB 2.051 39.968 38.000 -0.139 0.000 1.248 96 I HN 0.215 nan 8.210 nan 0.000 0.424 97 T N 1.006 115.512 114.554 -0.079 0.000 2.945 97 T HA 0.305 4.655 4.350 0.000 0.000 0.286 97 T C 0.970 175.564 174.700 -0.177 0.000 1.025 97 T CA -0.250 61.784 62.100 -0.110 0.000 1.039 97 T CB 1.570 70.419 68.868 -0.031 0.000 1.068 97 T HN 0.664 nan 8.240 nan 0.000 0.497 98 T N 1.960 116.423 114.554 -0.152 0.000 2.685 98 T HA -0.174 4.176 4.350 0.000 0.000 0.268 98 T C 1.911 176.552 174.700 -0.098 0.000 1.034 98 T CA 1.660 63.685 62.100 -0.124 0.000 1.149 98 T CB -0.525 68.302 68.868 -0.068 0.000 0.860 98 T HN 0.643 nan 8.240 nan 0.000 0.449 99 N N 1.316 119.973 118.700 -0.071 0.000 2.120 99 N HA -0.093 4.647 4.740 0.000 0.000 0.188 99 N C 2.096 177.562 175.510 -0.073 0.000 1.024 99 N CA 1.169 54.186 53.050 -0.055 0.000 0.852 99 N CB -0.340 38.129 38.487 -0.030 0.000 1.003 99 N HN 0.571 nan 8.380 nan 0.000 0.424 100 Q N 0.513 120.263 119.800 -0.084 0.000 2.084 100 Q HA 0.018 4.359 4.340 0.000 0.000 0.202 100 Q C 2.247 178.107 176.000 -0.234 0.000 0.978 100 Q CA 0.818 56.555 55.803 -0.110 0.000 0.844 100 Q CB -0.120 28.582 28.738 -0.060 0.000 0.898 100 Q HN 0.325 nan 8.270 nan 0.000 0.426 101 L N 0.786 121.854 121.223 -0.257 0.000 2.131 101 L HA -0.189 4.151 4.340 0.000 0.000 0.210 101 L C 1.871 178.638 176.870 -0.170 0.000 1.092 101 L CA 0.616 55.296 54.840 -0.265 0.000 0.759 101 L CB -0.355 41.607 42.059 -0.160 0.000 0.903 101 L HN 0.293 nan 8.230 nan 0.000 0.435 102 N N 0.171 118.803 118.700 -0.114 0.000 2.142 102 N HA -0.159 4.581 4.740 0.000 0.000 0.186 102 N C 1.564 177.021 175.510 -0.089 0.000 1.023 102 N CA 1.288 54.295 53.050 -0.071 0.000 0.852 102 N CB -0.466 37.988 38.487 -0.055 0.000 0.998 102 N HN 0.379 nan 8.380 nan 0.000 0.424 103 N N 0.683 119.314 118.700 -0.115 0.000 2.058 103 N HA -0.013 4.727 4.740 0.000 0.000 0.191 103 N C 1.827 177.234 175.510 -0.171 0.000 1.037 103 N CA 0.882 53.863 53.050 -0.115 0.000 0.848 103 N CB -0.138 38.292 38.487 -0.096 0.000 1.021 103 N HN 0.108 nan 8.380 nan 0.000 0.422 104 L N -0.928 120.102 121.223 -0.321 0.000 2.056 104 L HA -0.059 4.281 4.340 0.000 0.000 0.207 104 L C -0.090 176.512 176.870 -0.446 0.000 1.078 104 L CA 0.809 55.323 54.840 -0.543 0.000 0.749 104 L CB -0.051 41.390 42.059 -1.030 0.000 0.901 104 L HN 0.139 nan 8.230 nan 0.000 0.433 105 F N -0.544 119.351 119.950 -0.092 0.000 2.531 105 F HA 0.321 4.848 4.527 0.000 0.000 0.333 105 F C -1.595 174.121 175.800 -0.141 0.000 1.292 105 F CA -3.165 54.762 58.000 -0.122 0.000 1.184 105 F CB -0.209 38.722 39.000 -0.115 0.000 1.426 105 F HN -0.155 nan 8.300 nan 0.000 0.559 106 P HA -0.186 nan 4.420 nan 0.000 0.219 106 P C 0.632 177.886 177.300 -0.076 0.000 1.146 106 P CA 1.451 64.526 63.100 -0.041 0.000 0.808 106 P CB 0.335 32.002 31.700 -0.055 0.000 0.779 107 E N 0.100 120.203 120.200 -0.162 0.000 2.418 107 E HA 0.088 4.438 4.350 0.000 0.000 0.197 107 E C 1.097 177.609 176.600 -0.148 0.000 1.026 107 E CA 0.716 56.946 56.400 -0.284 0.000 0.862 107 E CB -0.367 28.844 29.700 -0.815 0.000 0.799 107 E HN 0.225 nan 8.360 nan 0.000 0.518 108 A N 0.970 123.752 122.820 -0.064 0.000 3.258 108 A HA 0.288 4.608 4.320 0.000 0.000 0.318 108 A C -0.297 177.284 177.584 -0.004 0.000 0.990 108 A CA -0.623 51.403 52.037 -0.019 0.000 0.885 108 A CB 0.148 19.126 19.000 -0.038 0.000 1.090 108 A HN -0.029 nan 8.150 nan 0.000 0.479 109 T N 0.845 115.390 114.554 -0.014 0.000 2.897 109 T HA 0.577 4.927 4.350 0.000 0.000 0.294 109 T C 0.677 175.368 174.700 -0.016 0.000 1.004 109 T CA 1.137 63.227 62.100 -0.016 0.000 1.106 109 T CB 1.063 69.919 68.868 -0.021 0.000 0.949 109 T HN 1.987 nan 8.240 nan 0.000 0.520 110 G N 0.909 109.699 108.800 -0.017 0.000 2.716 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 110 G C 0.829 175.723 174.900 -0.009 0.000 1.337 110 G CA -0.384 44.708 45.100 -0.014 0.000 0.829 110 G HN 1.294 nan 8.290 nan 0.000 0.599 111 V N -1.413 118.500 119.914 -0.001 0.000 2.527 111 V HA -0.149 3.971 4.120 0.000 0.000 0.255 111 V C 2.532 178.630 176.094 0.005 0.000 1.081 111 V CA 2.941 65.250 62.300 0.015 0.000 1.092 111 V CB -0.856 30.981 31.823 0.023 0.000 0.673 111 V HN 1.092 nan 8.190 nan 0.000 0.470 112 S N 0.949 116.644 115.700 -0.008 0.000 2.481 112 S HA 0.019 4.489 4.470 0.000 0.000 0.231 112 S C 1.443 176.019 174.600 -0.040 0.000 0.996 112 S CA 1.073 59.262 58.200 -0.018 0.000 0.942 112 S CB -0.443 62.749 63.200 -0.014 0.000 0.768 112 S HN 0.763 nan 8.310 nan 0.000 0.520 113 N N 1.284 119.957 118.700 -0.046 0.000 2.214 113 N HA 0.155 4.895 4.740 0.000 0.000 0.214 113 N C -0.561 174.870 175.510 -0.131 0.000 1.132 113 N CA 0.126 53.126 53.050 -0.082 0.000 0.856 113 N CB 0.645 39.102 38.487 -0.051 0.000 1.020 113 N HN 0.462 nan 8.380 nan 0.000 0.509 114 Q N 0.721 120.472 119.800 -0.082 0.000 2.347 114 Q HA 0.276 4.616 4.340 0.000 0.000 0.265 114 Q C -0.964 175.029 176.000 -0.012 0.000 1.024 114 Q CA -0.270 55.517 55.803 -0.026 0.000 0.731 114 Q CB 2.373 31.162 28.738 0.084 0.000 1.245 114 Q HN 0.076 nan 8.270 nan 0.000 0.472 115 Q N 2.205 121.892 119.800 -0.188 0.000 2.290 115 Q HA 0.211 4.551 4.340 0.000 0.000 0.259 115 Q C -0.975 174.744 176.000 -0.468 0.000 0.941 115 Q CA -0.408 55.258 55.803 -0.229 0.000 0.912 115 Q CB 1.349 29.963 28.738 -0.206 0.000 1.244 115 Q HN 0.542 nan 8.270 nan 0.000 0.441 116 E N 4.244 124.080 120.200 -0.605 0.000 2.259 116 E HA 0.163 4.513 4.350 0.000 0.000 0.281 116 E C -0.703 175.644 176.600 -0.421 0.000 1.037 116 E CA -0.310 55.522 56.400 -0.945 0.000 0.854 116 E CB 0.631 29.966 29.700 -0.608 0.000 1.051 116 E HN 0.602 nan 8.360 nan 0.000 0.409 117 L N 3.235 124.220 121.223 -0.397 0.000 2.473 117 L HA 0.127 4.467 4.340 0.000 0.000 0.268 117 L C 1.724 178.491 176.870 -0.171 0.000 1.215 117 L CA 0.210 54.879 54.840 -0.285 0.000 0.823 117 L CB 0.460 42.186 42.059 -0.555 0.000 1.099 117 L HN 0.843 nan 8.230 nan 0.000 0.483 118 G N 0.401 109.178 108.800 -0.039 0.000 2.598 118 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 118 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 118 G C 0.043 175.066 174.900 0.204 0.000 1.131 118 G CA 0.453 45.616 45.100 0.105 0.000 0.785 118 G HN 0.625 nan 8.290 nan 0.000 0.539 119 Y N -2.411 117.975 120.300 0.143 0.000 2.634 119 Y HA 0.784 5.335 4.550 0.001 0.000 0.340 119 Y C 0.458 176.532 175.900 0.289 0.000 1.058 119 Y CA -1.824 56.386 58.100 0.183 0.000 1.081 119 Y CB 0.706 39.271 38.460 0.175 0.000 1.295 119 Y HN 0.059 nan 8.280 nan 0.000 0.487 120 G N -0.094 108.936 108.800 0.383 0.000 2.531 120 G HA2 0.350 4.311 3.960 0.000 0.000 0.313 120 G HA3 0.350 4.311 3.960 0.000 0.000 0.313 120 G C 0.125 175.055 174.900 0.050 0.000 1.238 120 G CA -0.497 44.760 45.100 0.261 0.000 0.994 120 G HN 0.838 nan 8.290 nan 0.000 0.493 121 E N -0.566 119.504 120.200 -0.216 0.000 2.435 121 E HA -0.037 4.313 4.350 0.000 0.000 0.195 121 E C 1.282 177.694 176.600 -0.314 0.000 1.029 121 E CA 0.525 56.452 56.400 -0.788 0.000 0.865 121 E CB -0.354 29.218 29.700 -0.213 0.000 0.833 121 E HN 0.319 nan 8.360 nan 0.000 0.510 122 S N -0.189 115.472 115.700 -0.065 0.000 2.584 122 S HA 0.043 4.514 4.470 0.000 0.000 0.270 122 S C 0.805 175.424 174.600 0.033 0.000 1.346 122 S CA -0.599 57.599 58.200 -0.003 0.000 1.018 122 S CB 0.316 63.559 63.200 0.072 0.000 0.899 122 S HN 0.067 nan 8.310 nan 0.000 0.542 123 Y N 2.144 122.507 120.300 0.106 0.000 2.145 123 Y HA 0.087 4.638 4.550 0.001 0.000 0.286 123 Y C -0.613 175.350 175.900 0.105 0.000 1.145 123 Y CA 1.002 59.164 58.100 0.104 0.000 1.148 123 Y CB -2.281 36.263 38.460 0.141 0.000 0.981 123 Y HN 0.566 nan 8.280 nan 0.000 0.507 124 P HA -0.182 nan 4.420 nan 0.000 0.216 124 P C 1.627 178.998 177.300 0.117 0.000 1.153 124 P CA 1.778 64.978 63.100 0.165 0.000 0.858 124 P CB 0.005 31.756 31.700 0.085 0.000 0.789 125 Q N -0.687 119.190 119.800 0.129 0.000 2.050 125 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 125 Q C 2.293 178.348 176.000 0.092 0.000 0.980 125 Q CA 1.410 57.298 55.803 0.142 0.000 0.840 125 Q CB -0.898 27.968 28.738 0.214 0.000 0.898 125 Q HN 0.352 nan 8.270 nan 0.000 0.424 126 I N 0.834 121.492 120.570 0.147 0.000 2.226 126 I HA -0.300 3.870 4.170 0.000 0.000 0.245 126 I C 2.472 178.582 176.117 -0.012 0.000 1.100 126 I CA 1.170 62.525 61.300 0.090 0.000 1.374 126 I CB -0.299 37.840 38.000 0.231 0.000 1.057 126 I HN 0.223 nan 8.210 nan 0.000 0.413 127 Q N 0.351 120.186 119.800 0.057 0.000 2.124 127 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 127 Q C 1.955 177.942 176.000 -0.022 0.000 0.977 127 Q CA 1.800 57.617 55.803 0.023 0.000 0.850 127 Q CB -0.372 28.398 28.738 0.054 0.000 0.901 127 Q HN 0.469 nan 8.270 nan 0.000 0.429 128 N N 0.771 119.456 118.700 -0.024 0.000 2.104 128 N HA -0.174 4.566 4.740 0.000 0.000 0.190 128 N C 1.546 176.992 175.510 -0.108 0.000 1.024 128 N CA 1.654 54.678 53.050 -0.044 0.000 0.853 128 N CB -0.159 38.317 38.487 -0.018 0.000 1.008 128 N HN 0.239 nan 8.380 nan 0.000 0.424 129 A N -0.494 122.184 122.820 -0.237 0.000 2.014 129 A HA 0.280 4.600 4.320 0.000 0.000 0.218 129 A C 2.173 179.627 177.584 -0.217 0.000 1.163 129 A CA 1.394 53.217 52.037 -0.358 0.000 0.652 129 A CB -0.723 17.674 19.000 -1.004 0.000 0.808 129 A HN 0.446 nan 8.150 nan 0.000 0.449 130 A N -1.835 120.894 122.820 -0.151 0.000 1.984 130 A HA 0.400 4.721 4.320 0.000 0.000 0.214 130 A C 1.936 179.491 177.584 -0.050 0.000 1.173 130 A CA 1.368 53.360 52.037 -0.075 0.000 0.673 130 A CB -0.692 18.284 19.000 -0.041 0.000 0.830 130 A HN 1.800 nan 8.150 nan 0.000 0.453 131 G N -1.995 106.777 108.800 -0.047 0.000 2.143 131 G HA2 -0.052 3.908 3.960 0.000 0.000 0.249 131 G HA3 -0.052 3.908 3.960 0.000 0.000 0.249 131 G C 0.098 174.985 174.900 -0.022 0.000 0.981 131 G CA 0.459 45.541 45.100 -0.030 0.000 0.665 131 G HN 1.540 nan 8.290 nan 0.000 0.528 132 V N 0.310 120.211 119.914 -0.022 0.000 3.087 132 V HA 0.858 4.979 4.120 0.000 0.000 0.306 132 V C 0.599 176.680 176.094 -0.022 0.000 1.187 132 V CA 0.504 62.791 62.300 -0.022 0.000 0.999 132 V CB 2.246 34.055 31.823 -0.024 0.000 1.049 132 V HN 1.071 nan 8.190 nan 0.000 0.431 133 T N 2.156 116.692 114.554 -0.029 0.000 2.847 133 T HA 0.427 4.778 4.350 0.000 0.000 0.279 133 T C 1.117 175.772 174.700 -0.075 0.000 0.984 133 T CA -0.255 61.819 62.100 -0.045 0.000 0.988 133 T CB 0.946 69.786 68.868 -0.048 0.000 1.040 133 T HN 0.708 nan 8.240 nan 0.000 0.528 134 R N 0.089 120.511 120.500 -0.130 0.000 2.091 134 R HA -0.130 4.210 4.340 0.000 0.000 0.238 134 R C 2.797 179.023 176.300 -0.124 0.000 1.136 134 R CA 1.825 57.824 56.100 -0.169 0.000 0.959 134 R CB -0.328 29.784 30.300 -0.313 0.000 0.856 134 R HN 0.707 nan 8.270 nan 0.000 0.437 135 Q N 0.333 120.063 119.800 -0.117 0.000 2.084 135 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 135 Q C 2.122 178.081 176.000 -0.068 0.000 0.978 135 Q CA 1.534 57.282 55.803 -0.091 0.000 0.844 135 Q CB 0.033 28.719 28.738 -0.085 0.000 0.898 135 Q HN 0.508 nan 8.270 nan 0.000 0.426 136 Q N -0.238 119.526 119.800 -0.060 0.000 2.187 136 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 136 Q C 2.046 178.019 176.000 -0.045 0.000 0.957 136 Q CA 0.952 56.727 55.803 -0.047 0.000 0.857 136 Q CB -0.078 28.637 28.738 -0.038 0.000 0.929 136 Q HN 0.312 nan 8.270 nan 0.000 0.453 137 A N 1.037 123.827 122.820 -0.049 0.000 1.877 137 A HA 0.158 4.479 4.320 0.000 0.000 0.216 137 A C 1.265 178.821 177.584 -0.047 0.000 1.186 137 A CA 1.460 53.470 52.037 -0.044 0.000 0.620 137 A CB -1.026 17.948 19.000 -0.044 0.000 0.822 137 A HN 0.460 nan 8.150 nan 0.000 0.443 138 G N -2.552 106.215 108.800 -0.054 0.000 2.728 138 G HA2 0.038 3.999 3.960 0.000 0.000 0.294 138 G HA3 0.038 3.999 3.960 0.000 0.000 0.294 138 G C -0.690 174.178 174.900 -0.053 0.000 1.342 138 G CA -0.226 44.842 45.100 -0.053 0.000 0.866 138 G HN 0.945 nan 8.290 nan 0.000 0.534 139 L N -0.138 121.052 121.223 -0.055 0.000 2.415 139 L HA 0.865 5.205 4.340 0.000 0.000 0.256 139 L C 0.549 177.363 176.870 -0.093 0.000 1.010 139 L CA -0.242 54.563 54.840 -0.059 0.000 0.826 139 L CB 2.449 44.491 42.059 -0.028 0.000 1.405 139 L HN 2.377 nan 8.230 nan 0.000 0.410 140 G N 0.493 109.211 108.800 -0.138 0.000 2.329 140 G HA2 0.132 4.092 3.960 0.000 0.000 0.308 140 G HA3 0.132 4.092 3.960 0.000 0.000 0.308 140 G C -0.098 174.623 174.900 -0.298 0.000 1.587 140 G CA -0.856 44.104 45.100 -0.234 0.000 0.978 140 G HN 0.324 nan 8.290 nan 0.000 0.685 141 I N 0.500 120.779 120.570 -0.485 0.000 2.226 141 I HA -0.113 4.057 4.170 0.000 0.000 0.245 141 I C 2.723 178.666 176.117 -0.289 0.000 1.100 141 I CA 1.585 62.612 61.300 -0.455 0.000 1.374 141 I CB -0.638 36.954 38.000 -0.680 0.000 1.057 141 I HN 0.660 nan 8.210 nan 0.000 0.413 142 K N 0.606 120.832 120.400 -0.290 0.000 2.147 142 K HA -0.159 4.161 4.320 0.000 0.000 0.205 142 K C 2.056 178.581 176.600 -0.125 0.000 1.049 142 K CA 1.040 57.217 56.287 -0.183 0.000 0.936 142 K CB -0.044 32.354 32.500 -0.170 0.000 0.722 142 K HN 0.322 nan 8.250 nan 0.000 0.446 143 K N 0.629 120.953 120.400 -0.126 0.000 2.097 143 K HA -0.125 4.195 4.320 0.000 0.000 0.205 143 K C 2.107 178.679 176.600 -0.046 0.000 1.050 143 K CA 0.719 56.958 56.287 -0.080 0.000 0.938 143 K CB -0.116 32.336 32.500 -0.080 0.000 0.718 143 K HN 0.030 nan 8.250 nan 0.000 0.442 144 L N 1.266 122.453 121.223 -0.060 0.000 1.988 144 L HA -0.096 4.245 4.340 0.000 0.000 0.207 144 L C 2.265 179.159 176.870 0.041 0.000 1.071 144 L CA 1.905 56.746 54.840 0.002 0.000 0.744 144 L CB -0.872 41.167 42.059 -0.034 0.000 0.893 144 L HN 0.102 nan 8.230 nan 0.000 0.433 145 A N -0.699 122.109 122.820 -0.021 0.000 1.903 145 A HA -0.332 3.988 4.320 0.000 0.000 0.219 145 A C 2.268 179.837 177.584 -0.025 0.000 1.191 145 A CA 2.219 54.241 52.037 -0.025 0.000 0.638 145 A CB -0.921 18.046 19.000 -0.054 0.000 0.823 145 A HN 0.592 nan 8.150 nan 0.000 0.451 146 E N 0.256 120.438 120.200 -0.030 0.000 2.031 146 E HA -0.145 4.205 4.350 0.000 0.000 0.193 146 E C 2.383 178.972 176.600 -0.019 0.000 0.994 146 E CA 1.869 58.250 56.400 -0.032 0.000 0.800 146 E CB -0.331 29.346 29.700 -0.037 0.000 0.752 146 E HN 0.717 nan 8.360 nan 0.000 0.447 147 S N -0.190 115.524 115.700 0.023 0.000 2.400 147 S HA -0.210 4.260 4.470 0.000 0.000 0.232 147 S C 2.108 176.715 174.600 0.012 0.000 1.025 147 S CA 1.410 59.646 58.200 0.061 0.000 0.993 147 S CB -0.371 62.915 63.200 0.143 0.000 0.808 147 S HN 0.339 nan 8.310 nan 0.000 0.478 148 M N 2.369 121.957 119.600 -0.020 0.000 2.476 148 M HA -0.062 4.418 4.480 0.000 0.000 0.262 148 M C 1.994 178.127 176.300 -0.278 0.000 1.079 148 M CA 1.550 56.650 55.300 -0.332 0.000 1.104 148 M CB -0.601 31.871 32.600 -0.213 0.000 1.409 148 M HN 0.717 nan 8.290 nan 0.000 0.467 149 T N -2.244 112.220 114.554 -0.150 0.000 3.072 149 T HA -0.022 4.329 4.350 0.000 0.000 0.266 149 T C 1.353 175.975 174.700 -0.130 0.000 1.127 149 T CA 0.545 62.571 62.100 -0.124 0.000 1.107 149 T CB -0.166 68.654 68.868 -0.080 0.000 0.910 149 T HN 0.281 nan 8.240 nan 0.000 0.513 150 K N 1.321 121.634 120.400 -0.146 0.000 2.404 150 K HA 0.263 4.583 4.320 0.000 0.000 0.194 150 K C 1.931 178.429 176.600 -0.170 0.000 1.023 150 K CA 0.601 56.813 56.287 -0.125 0.000 1.094 150 K CB 0.595 33.044 32.500 -0.085 0.000 0.841 150 K HN 0.559 nan 8.250 nan 0.000 0.523 151 V N -2.830 116.921 119.914 -0.273 0.000 3.562 151 V HA 0.211 4.332 4.120 0.000 0.000 0.270 151 V C 0.447 176.412 176.094 -0.216 0.000 1.418 151 V CA -0.233 61.900 62.300 -0.279 0.000 1.033 151 V CB -0.213 31.327 31.823 -0.472 0.000 0.820 151 V HN 0.118 nan 8.190 nan 0.000 0.441 152 N N 1.418 119.979 118.700 -0.232 0.000 2.663 152 N HA 0.424 5.164 4.740 0.000 0.000 0.250 152 N C 1.082 176.510 175.510 -0.136 0.000 1.129 152 N CA 0.723 53.667 53.050 -0.177 0.000 0.995 152 N CB 0.039 38.421 38.487 -0.176 0.000 1.324 152 N HN 0.793 nan 8.380 nan 0.000 0.512 153 G N 1.426 110.145 108.800 -0.135 0.000 2.141 153 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 153 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 153 G C 0.014 174.854 174.900 -0.100 0.000 0.984 153 G CA 0.367 45.389 45.100 -0.131 0.000 0.660 153 G HN 0.649 nan 8.290 nan 0.000 0.525 154 V N -2.793 117.066 119.914 -0.091 0.000 3.166 154 V HA 0.982 5.103 4.120 0.000 0.000 0.317 154 V C 0.715 176.776 176.094 -0.055 0.000 1.136 154 V CA -0.617 61.641 62.300 -0.070 0.000 1.035 154 V CB 1.486 33.267 31.823 -0.070 0.000 1.110 154 V HN 1.797 nan 8.190 nan 0.000 0.450 155 A N 1.445 124.241 122.820 -0.040 0.000 2.462 155 A HA 0.423 4.743 4.320 0.000 0.000 0.243 155 A C 0.592 178.160 177.584 -0.027 0.000 1.076 155 A CA -0.308 51.716 52.037 -0.022 0.000 0.773 155 A CB -0.054 18.936 19.000 -0.016 0.000 1.010 155 A HN 0.968 nan 8.150 nan 0.000 0.493 156 R N 2.236 122.728 120.500 -0.013 0.000 2.421 156 R HA 0.294 4.634 4.340 0.000 0.000 0.305 156 R C -1.210 175.075 176.300 -0.026 0.000 1.039 156 R CA 0.138 56.211 56.100 -0.044 0.000 1.003 156 R CB -0.069 30.194 30.300 -0.062 0.000 0.959 156 R HN 0.458 nan 8.270 nan 0.000 0.427 157 V N 5.213 125.107 119.914 -0.033 0.000 2.417 157 V HA 0.065 4.185 4.120 0.000 0.000 0.291 157 V C 1.337 177.431 176.094 -0.002 0.000 1.024 157 V CA -0.571 61.721 62.300 -0.013 0.000 0.861 157 V CB 1.468 33.280 31.823 -0.018 0.000 0.985 157 V HN 0.902 nan 8.190 nan 0.000 0.436 158 E N 4.782 124.998 120.200 0.027 0.000 2.058 158 E HA -0.274 4.077 4.350 0.000 0.000 0.194 158 E C 2.003 178.624 176.600 0.035 0.000 0.997 158 E CA 2.195 58.637 56.400 0.070 0.000 0.801 158 E CB 0.033 29.791 29.700 0.098 0.000 0.746 158 E HN 0.716 nan 8.360 nan 0.000 0.450 159 K N 0.203 120.604 120.400 0.001 0.000 2.032 159 K HA -0.215 4.105 4.320 0.000 0.000 0.209 159 K C 1.653 178.248 176.600 -0.009 0.000 1.048 159 K CA 1.992 58.267 56.287 -0.021 0.000 0.927 159 K CB -0.138 32.351 32.500 -0.020 0.000 0.712 159 K HN 0.176 nan 8.250 nan 0.000 0.441 160 D N 0.646 121.042 120.400 -0.007 0.000 2.117 160 D HA -0.196 4.444 4.640 0.000 0.000 0.198 160 D C 1.898 178.207 176.300 0.015 0.000 0.982 160 D CA 1.231 55.227 54.000 -0.006 0.000 0.828 160 D CB -0.173 40.610 40.800 -0.028 0.000 0.967 160 D HN 0.520 nan 8.370 nan 0.000 0.464 161 E N 1.253 121.456 120.200 0.004 0.000 2.070 161 E HA -0.201 4.149 4.350 0.000 0.000 0.197 161 E C 1.951 178.611 176.600 0.101 0.000 1.004 161 E CA 1.388 57.795 56.400 0.012 0.000 0.805 161 E CB -0.039 29.663 29.700 0.003 0.000 0.744 161 E HN 0.140 nan 8.360 nan 0.000 0.451 162 A N 0.731 123.614 122.820 0.105 0.000 2.066 162 A HA -0.063 4.257 4.320 0.000 0.000 0.218 162 A C 2.087 179.710 177.584 0.064 0.000 1.157 162 A CA 0.977 53.079 52.037 0.108 0.000 0.670 162 A CB -0.437 18.509 19.000 -0.090 0.000 0.804 162 A HN 0.405 nan 8.150 nan 0.000 0.453 163 L N -1.600 119.652 121.223 0.048 0.000 2.072 163 L HA 0.020 4.360 4.340 0.000 0.000 0.205 163 L C 2.138 179.042 176.870 0.057 0.000 1.079 163 L CA 1.959 56.821 54.840 0.037 0.000 0.752 163 L CB -0.653 41.421 42.059 0.024 0.000 0.906 163 L HN 0.403 nan 8.230 nan 0.000 0.436 164 F N 0.169 120.079 119.950 -0.067 0.000 2.091 164 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 164 F C 1.945 177.710 175.800 -0.059 0.000 1.103 164 F CA 2.104 60.047 58.000 -0.095 0.000 1.228 164 F CB -0.546 38.346 39.000 -0.180 0.000 0.984 164 F HN 0.074 nan 8.300 nan 0.000 0.477 165 L N -0.576 120.498 121.223 -0.249 0.000 2.093 165 L HA -0.182 4.159 4.340 0.000 0.000 0.208 165 L C 2.438 179.265 176.870 -0.072 0.000 1.085 165 L CA 0.737 55.435 54.840 -0.237 0.000 0.755 165 L CB -0.848 41.278 42.059 0.113 0.000 0.904 165 L HN 0.276 nan 8.230 nan 0.000 0.435 166 L N 0.252 121.483 121.223 0.013 0.000 1.989 166 L HA -0.237 4.103 4.340 0.000 0.000 0.211 166 L C 2.313 179.191 176.870 0.015 0.000 1.071 166 L CA 1.934 56.816 54.840 0.068 0.000 0.749 166 L CB -0.344 41.747 42.059 0.053 0.000 0.890 166 L HN 0.094 nan 8.230 nan 0.000 0.431 167 I N -2.158 118.375 120.570 -0.061 0.000 2.286 167 I HA -0.222 3.948 4.170 0.000 0.000 0.245 167 I C 2.463 178.528 176.117 -0.088 0.000 1.104 167 I CA 1.001 62.263 61.300 -0.064 0.000 1.397 167 I CB -0.330 37.632 38.000 -0.062 0.000 1.072 167 I HN 0.124 nan 8.210 nan 0.000 0.417 168 V N 1.155 120.931 119.914 -0.229 0.000 2.427 168 V HA -0.185 3.935 4.120 0.000 0.000 0.248 168 V C 2.547 178.596 176.094 -0.074 0.000 1.051 168 V CA 1.962 64.126 62.300 -0.227 0.000 1.048 168 V CB 0.029 31.506 31.823 -0.576 0.000 0.666 168 V HN 0.430 nan 8.190 nan 0.000 0.456 169 V N -1.506 118.380 119.914 -0.048 0.000 2.490 169 V HA -0.292 3.828 4.120 0.000 0.000 0.250 169 V C 2.103 178.227 176.094 0.050 0.000 1.061 169 V CA 2.312 64.618 62.300 0.010 0.000 1.064 169 V CB -0.907 30.916 31.823 -0.001 0.000 0.670 169 V HN 0.652 nan 8.190 nan 0.000 0.461 170 Q N -0.890 118.961 119.800 0.085 0.000 2.123 170 Q HA 0.061 4.401 4.340 0.000 0.000 0.196 170 Q C 2.351 178.425 176.000 0.122 0.000 0.958 170 Q CA 1.417 57.285 55.803 0.109 0.000 0.841 170 Q CB -0.195 28.595 28.738 0.086 0.000 0.915 170 Q HN 0.494 nan 8.270 nan 0.000 0.455 171 M N -0.076 119.592 119.600 0.114 0.000 2.175 171 M HA -0.097 4.384 4.480 0.000 0.000 0.264 171 M C 2.037 178.525 176.300 0.314 0.000 1.063 171 M CA 1.205 56.628 55.300 0.205 0.000 1.119 171 M CB -0.408 32.258 32.600 0.111 0.000 1.377 171 M HN 0.079 nan 8.290 nan 0.000 0.415 172 V N -1.097 118.953 119.914 0.227 0.000 2.484 172 V HA 0.128 4.248 4.120 0.000 0.000 0.236 172 V C 2.499 178.667 176.094 0.123 0.000 1.062 172 V CA 1.513 63.982 62.300 0.282 0.000 1.081 172 V CB -1.306 30.695 31.823 0.297 0.000 0.751 172 V HN 0.419 nan 8.190 nan 0.000 0.484 173 G N 0.011 108.840 108.800 0.049 0.000 2.484 173 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 173 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 173 G C 1.402 176.232 174.900 -0.116 0.000 1.219 173 G CA 0.760 45.819 45.100 -0.069 0.000 0.791 173 G HN 0.448 nan 8.290 nan 0.000 0.550 174 E N 1.034 121.222 120.200 -0.020 0.000 2.085 174 E HA -0.110 4.240 4.350 0.000 0.000 0.194 174 E C 2.883 179.547 176.600 0.106 0.000 0.994 174 E CA 1.132 57.569 56.400 0.061 0.000 0.801 174 E CB -0.615 29.188 29.700 0.171 0.000 0.743 174 E HN 0.363 nan 8.360 nan 0.000 0.453 175 A N 1.281 124.171 122.820 0.116 0.000 2.015 175 A HA -0.001 4.319 4.320 0.000 0.000 0.219 175 A C 2.370 179.956 177.584 0.004 0.000 1.163 175 A CA 1.684 53.801 52.037 0.133 0.000 0.646 175 A CB -0.355 18.776 19.000 0.219 0.000 0.806 175 A HN 0.256 nan 8.150 nan 0.000 0.448 176 A N 0.139 122.906 122.820 -0.088 0.000 1.897 176 A HA -0.098 4.222 4.320 0.000 0.000 0.215 176 A C 2.211 179.630 177.584 -0.276 0.000 1.181 176 A CA 1.304 53.230 52.037 -0.184 0.000 0.620 176 A CB -0.390 18.486 19.000 -0.206 0.000 0.821 176 A HN 0.540 nan 8.150 nan 0.000 0.443 177 R N -1.983 118.243 120.500 -0.457 0.000 2.115 177 R HA 0.027 4.368 4.340 0.000 0.000 0.230 177 R C -0.605 175.217 176.300 -0.797 0.000 1.111 177 R CA 0.760 56.331 56.100 -0.882 0.000 0.976 177 R CB -0.138 29.138 30.300 -1.708 0.000 0.870 177 R HN 0.485 nan 8.270 nan 0.000 0.445 178 F N -0.107 119.774 119.950 -0.115 0.000 2.577 178 F HA 0.267 4.794 4.527 0.000 0.000 0.344 178 F C 0.825 176.661 175.800 0.061 0.000 1.145 178 F CA -0.962 57.046 58.000 0.013 0.000 0.996 178 F CB 1.819 40.860 39.000 0.068 0.000 1.248 178 F HN -0.390 nan 8.300 nan 0.000 0.447 179 K N 1.727 122.250 120.400 0.203 0.000 2.160 179 K HA -0.235 4.085 4.320 0.000 0.000 0.206 179 K C 1.824 178.563 176.600 0.232 0.000 1.047 179 K CA 1.466 57.847 56.287 0.157 0.000 0.930 179 K CB -0.450 32.111 32.500 0.102 0.000 0.720 179 K HN 0.673 nan 8.250 nan 0.000 0.450 180 Y N 0.745 121.163 120.300 0.197 0.000 2.102 180 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 180 Y C 1.606 177.582 175.900 0.126 0.000 1.178 180 Y CA 2.029 60.226 58.100 0.161 0.000 1.146 180 Y CB -0.096 38.470 38.460 0.177 0.000 0.968 180 Y HN 0.026 nan 8.280 nan 0.000 0.504 181 I N -0.285 120.536 120.570 0.419 0.000 2.333 181 I HA -0.221 3.949 4.170 0.000 0.000 0.246 181 I C 2.452 178.706 176.117 0.228 0.000 1.106 181 I CA 1.559 63.042 61.300 0.305 0.000 1.411 181 I CB -0.622 37.552 38.000 0.289 0.000 1.082 181 I HN 0.303 nan 8.210 nan 0.000 0.420 182 E N 1.707 122.043 120.200 0.226 0.000 2.097 182 E HA -0.268 4.082 4.350 0.000 0.000 0.196 182 E C 1.810 178.527 176.600 0.194 0.000 1.000 182 E CA 1.655 58.196 56.400 0.235 0.000 0.804 182 E CB 0.048 29.818 29.700 0.116 0.000 0.740 182 E HN 0.446 nan 8.360 nan 0.000 0.454 183 N N 0.583 119.344 118.700 0.101 0.000 2.244 183 N HA -0.111 4.629 4.740 0.000 0.000 0.183 183 N C 1.967 177.488 175.510 0.020 0.000 1.016 183 N CA 0.594 53.666 53.050 0.037 0.000 0.866 183 N CB -0.256 38.215 38.487 -0.026 0.000 0.980 183 N HN 0.256 nan 8.380 nan 0.000 0.430 184 L N 0.504 121.728 121.223 0.003 0.000 2.046 184 L HA -0.124 4.216 4.340 0.000 0.000 0.208 184 L C 2.034 178.944 176.870 0.066 0.000 1.077 184 L CA 0.933 55.775 54.840 0.003 0.000 0.747 184 L CB -0.249 41.810 42.059 0.001 0.000 0.896 184 L HN -0.019 nan 8.230 nan 0.000 0.432 185 V N 0.123 120.115 119.914 0.130 0.000 2.295 185 V HA -0.312 3.808 4.120 0.000 0.000 0.246 185 V C 2.407 178.667 176.094 0.276 0.000 1.049 185 V CA 1.582 63.975 62.300 0.155 0.000 1.024 185 V CB -0.356 31.567 31.823 0.166 0.000 0.648 185 V HN 0.348 nan 8.190 nan 0.000 0.447 186 L N 0.110 121.495 121.223 0.270 0.000 2.012 186 L HA -0.196 4.144 4.340 0.000 0.000 0.210 186 L C 2.501 179.453 176.870 0.137 0.000 1.073 186 L CA 1.671 56.626 54.840 0.191 0.000 0.748 186 L CB -0.874 41.229 42.059 0.073 0.000 0.891 186 L HN 0.366 nan 8.230 nan 0.000 0.431 187 N N 0.332 119.082 118.700 0.082 0.000 2.192 187 N HA -0.180 4.560 4.740 0.000 0.000 0.188 187 N C 1.147 176.694 175.510 0.062 0.000 1.013 187 N CA 1.216 54.293 53.050 0.046 0.000 0.863 187 N CB -0.309 38.182 38.487 0.006 0.000 0.990 187 N HN 0.452 nan 8.380 nan 0.000 0.430 188 N N -0.756 117.995 118.700 0.085 0.000 2.204 188 N HA 0.060 4.801 4.740 0.000 0.000 0.219 188 N C 0.785 176.340 175.510 0.075 0.000 1.151 188 N CA -0.250 52.833 53.050 0.055 0.000 0.867 188 N CB 0.176 38.669 38.487 0.010 0.000 1.043 188 N HN 0.070 nan 8.380 nan 0.000 0.516 189 F N 2.434 122.361 119.950 -0.037 0.000 2.063 189 F HA -0.209 4.318 4.527 0.000 0.000 0.298 189 F C 1.389 177.162 175.800 -0.045 0.000 1.109 189 F CA 1.657 59.628 58.000 -0.050 0.000 1.212 189 F CB 0.201 39.182 39.000 -0.032 0.000 0.973 189 F HN -0.006 nan 8.300 nan 0.000 0.480 190 D N -0.327 120.172 120.400 0.165 0.000 2.395 190 D HA 0.073 4.713 4.640 0.000 0.000 0.226 190 D C 0.399 176.710 176.300 0.018 0.000 1.146 190 D CA 0.445 54.498 54.000 0.088 0.000 0.830 190 D CB -0.388 40.483 40.800 0.118 0.000 0.958 190 D HN 0.238 nan 8.370 nan 0.000 0.501 191 T N -3.696 110.851 114.554 -0.012 0.000 2.945 191 T HA 0.601 4.951 4.350 0.000 0.000 0.286 191 T C 1.381 176.053 174.700 -0.047 0.000 1.025 191 T CA -0.646 61.441 62.100 -0.023 0.000 1.039 191 T CB 2.456 71.313 68.868 -0.018 0.000 1.068 191 T HN -0.126 nan 8.240 nan 0.000 0.497 192 A N 1.605 124.401 122.820 -0.040 0.000 1.877 192 A HA -0.021 4.300 4.320 0.000 0.000 0.216 192 A C 2.268 179.819 177.584 -0.055 0.000 1.186 192 A CA 1.398 53.407 52.037 -0.046 0.000 0.620 192 A CB -0.771 18.208 19.000 -0.035 0.000 0.822 192 A HN 0.908 nan 8.150 nan 0.000 0.443 193 K N -0.966 119.405 120.400 -0.048 0.000 2.155 193 K HA 0.039 4.359 4.320 0.000 0.000 0.203 193 K C 0.482 177.045 176.600 -0.061 0.000 1.052 193 K CA 0.789 57.047 56.287 -0.050 0.000 0.948 193 K CB -0.070 32.406 32.500 -0.039 0.000 0.728 193 K HN 0.649 nan 8.250 nan 0.000 0.448 194 E N -0.956 119.204 120.200 -0.066 0.000 3.303 194 E HA -0.253 4.097 4.350 0.000 0.000 0.309 194 E C -0.630 175.936 176.600 -0.057 0.000 1.470 194 E CA 1.254 57.607 56.400 -0.078 0.000 1.869 194 E CB -0.679 28.946 29.700 -0.125 0.000 1.914 194 E HN -0.080 nan 8.360 nan 0.000 0.498 195 V N 1.693 121.572 119.914 -0.059 0.000 2.322 195 V HA 0.353 4.473 4.120 0.000 0.000 0.258 195 V C -0.086 175.980 176.094 -0.046 0.000 1.074 195 V CA 0.426 62.700 62.300 -0.043 0.000 0.909 195 V CB 0.367 32.172 31.823 -0.030 0.000 1.090 195 V HN 0.447 nan 8.190 nan 0.000 0.486 196 E N 5.850 126.025 120.200 -0.043 0.000 2.311 196 E HA 0.562 4.912 4.350 0.000 0.000 0.281 196 E C -2.802 173.774 176.600 -0.040 0.000 0.905 196 E CA -1.319 55.056 56.400 -0.043 0.000 0.778 196 E CB 2.540 32.214 29.700 -0.044 0.000 1.240 196 E HN 0.506 nan 8.360 nan 0.000 0.410 197 P HA 0.171 nan 4.420 nan 0.000 0.276 197 P C -0.747 176.525 177.300 -0.047 0.000 1.261 197 P CA -0.637 62.436 63.100 -0.046 0.000 0.800 197 P CB 0.557 32.230 31.700 -0.047 0.000 1.066 198 V N 2.490 122.372 119.914 -0.053 0.000 2.540 198 V HA 0.070 4.190 4.120 0.000 0.000 0.297 198 V C -1.909 174.151 176.094 -0.057 0.000 1.024 198 V CA -0.797 61.472 62.300 -0.052 0.000 1.105 198 V CB -0.369 31.414 31.823 -0.067 0.000 0.938 198 V HN 0.595 nan 8.190 nan 0.000 0.482 199 P HA 0.132 nan 4.420 nan 0.000 0.272 199 P C 0.503 177.756 177.300 -0.079 0.000 1.223 199 P CA -0.278 62.787 63.100 -0.058 0.000 0.784 199 P CB 0.576 32.249 31.700 -0.044 0.000 0.923 200 D N 1.974 122.317 120.400 -0.094 0.000 2.133 200 D HA -0.208 4.432 4.640 0.000 0.000 0.192 200 D C 1.794 178.019 176.300 -0.125 0.000 1.001 200 D CA 1.646 55.583 54.000 -0.105 0.000 0.844 200 D CB -0.259 40.483 40.800 -0.096 0.000 0.944 200 D HN 0.426 nan 8.370 nan 0.000 0.447 201 R N 0.379 120.767 120.500 -0.187 0.000 2.103 201 R HA -0.112 4.228 4.340 0.000 0.000 0.242 201 R C 2.497 178.663 176.300 -0.224 0.000 1.142 201 R CA 0.815 56.735 56.100 -0.300 0.000 0.960 201 R CB -0.469 29.458 30.300 -0.622 0.000 0.858 201 R HN 0.112 nan 8.270 nan 0.000 0.439 202 V N 1.621 121.452 119.914 -0.138 0.000 2.233 202 V HA -0.280 3.840 4.120 0.000 0.000 0.247 202 V C 2.371 178.370 176.094 -0.159 0.000 1.050 202 V CA 1.729 63.953 62.300 -0.128 0.000 1.010 202 V CB -0.470 31.353 31.823 0.000 0.000 0.637 202 V HN 0.254 nan 8.190 nan 0.000 0.444 203 I N -0.164 120.325 120.570 -0.136 0.000 2.145 203 I HA -0.303 3.867 4.170 0.000 0.000 0.244 203 I C 2.408 178.445 176.117 -0.134 0.000 1.075 203 I CA 2.130 63.333 61.300 -0.160 0.000 1.332 203 I CB -1.122 36.771 38.000 -0.178 0.000 1.033 203 I HN 0.290 nan 8.210 nan 0.000 0.410 204 I N 0.334 120.848 120.570 -0.094 0.000 2.179 204 I HA -0.303 3.867 4.170 0.000 0.000 0.242 204 I C 2.688 178.777 176.117 -0.046 0.000 1.088 204 I CA 1.247 62.530 61.300 -0.028 0.000 1.357 204 I CB -0.281 37.775 38.000 0.093 0.000 1.051 204 I HN 0.178 nan 8.210 nan 0.000 0.409 205 L N 0.347 121.482 121.223 -0.146 0.000 2.046 205 L HA -0.230 4.110 4.340 0.000 0.000 0.208 205 L C 2.443 179.138 176.870 -0.291 0.000 1.077 205 L CA 1.542 56.153 54.840 -0.383 0.000 0.747 205 L CB -0.601 40.932 42.059 -0.877 0.000 0.896 205 L HN 0.302 nan 8.230 nan 0.000 0.432 206 E N 0.010 120.113 120.200 -0.163 0.000 2.267 206 E HA -0.221 4.129 4.350 0.000 0.000 0.197 206 E C 1.067 177.823 176.600 0.259 0.000 0.998 206 E CA 1.178 57.652 56.400 0.123 0.000 0.830 206 E CB -0.146 29.620 29.700 0.110 0.000 0.751 206 E HN 0.586 nan 8.360 nan 0.000 0.491 207 N N -0.082 118.716 118.700 0.163 0.000 2.230 207 N HA 0.084 4.824 4.740 0.000 0.000 0.202 207 N C 0.119 175.754 175.510 0.208 0.000 1.119 207 N CA -0.083 53.090 53.050 0.204 0.000 0.851 207 N CB 0.646 39.202 38.487 0.115 0.000 0.990 207 N HN 0.004 nan 8.380 nan 0.000 0.497 208 N N -0.818 118.025 118.700 0.238 0.000 2.305 208 N HA 0.009 4.749 4.740 0.000 0.000 0.248 208 N C 0.151 175.889 175.510 0.380 0.000 1.290 208 N CA -0.180 53.001 53.050 0.218 0.000 0.873 208 N CB 0.323 38.860 38.487 0.083 0.000 1.261 208 N HN 0.283 nan 8.380 nan 0.000 0.504 209 W N 2.205 123.708 121.300 0.337 0.000 2.355 209 W HA -0.010 4.650 4.660 -0.000 0.000 0.309 209 W C 2.054 178.692 176.519 0.198 0.000 1.206 209 W CA 2.097 59.645 57.345 0.337 0.000 1.284 209 W CB -0.641 28.964 29.460 0.242 0.000 1.145 209 W HN 0.075 nan 8.180 nan 0.000 0.502 210 G N 1.077 109.925 108.800 0.080 0.000 2.421 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 210 G C 1.501 176.344 174.900 -0.096 0.000 1.171 210 G CA 1.045 46.058 45.100 -0.145 0.000 0.775 210 G HN 0.317 nan 8.290 nan 0.000 0.543 211 L N 0.341 121.558 121.223 -0.010 0.000 2.046 211 L HA 0.071 4.411 4.340 0.000 0.000 0.208 211 L C 2.680 179.501 176.870 -0.080 0.000 1.077 211 L CA 1.535 56.344 54.840 -0.050 0.000 0.747 211 L CB -0.672 41.367 42.059 -0.033 0.000 0.896 211 L HN 0.239 nan 8.230 nan 0.000 0.432 212 L N -0.620 120.606 121.223 0.005 0.000 2.141 212 L HA -0.156 4.184 4.340 0.000 0.000 0.209 212 L C 2.549 179.491 176.870 0.120 0.000 1.094 212 L CA 0.905 55.774 54.840 0.048 0.000 0.763 212 L CB -0.297 41.908 42.059 0.243 0.000 0.908 212 L HN 0.228 nan 8.230 nan 0.000 0.437 213 S N -0.482 115.257 115.700 0.066 0.000 2.357 213 S HA -0.101 4.369 4.470 0.000 0.000 0.221 213 S C 2.028 176.482 174.600 -0.243 0.000 1.031 213 S CA 0.899 59.099 58.200 0.001 0.000 0.982 213 S CB -0.131 63.017 63.200 -0.087 0.000 0.853 213 S HN 0.350 nan 8.310 nan 0.000 0.458 214 R N 1.126 121.494 120.500 -0.220 0.000 2.096 214 R HA -0.003 4.337 4.340 0.000 0.000 0.235 214 R C 2.465 178.623 176.300 -0.236 0.000 1.127 214 R CA 1.268 57.213 56.100 -0.259 0.000 0.968 214 R CB -0.417 29.770 30.300 -0.187 0.000 0.861 214 R HN 0.401 nan 8.270 nan 0.000 0.440 215 A N 0.915 123.628 122.820 -0.178 0.000 1.968 215 A HA 0.013 4.333 4.320 0.000 0.000 0.217 215 A C 2.299 179.933 177.584 0.083 0.000 1.169 215 A CA 1.290 53.255 52.037 -0.120 0.000 0.638 215 A CB -0.352 18.427 19.000 -0.369 0.000 0.812 215 A HN 0.369 nan 8.150 nan 0.000 0.446 216 A N 0.391 123.231 122.820 0.033 0.000 1.902 216 A HA -0.172 4.148 4.320 0.000 0.000 0.217 216 A C 2.085 179.524 177.584 -0.242 0.000 1.181 216 A CA 2.020 54.026 52.037 -0.052 0.000 0.623 216 A CB -0.468 18.250 19.000 -0.470 0.000 0.818 216 A HN 0.555 nan 8.150 nan 0.000 0.443 217 K N -0.078 119.998 120.400 -0.541 0.000 2.152 217 K HA -0.143 4.177 4.320 0.000 0.000 0.206 217 K C 1.454 177.872 176.600 -0.303 0.000 1.048 217 K CA 1.924 57.785 56.287 -0.709 0.000 0.933 217 K CB -0.259 31.568 32.500 -1.122 0.000 0.721 217 K HN 0.576 nan 8.250 nan 0.000 0.447 218 T N -2.442 111.997 114.554 -0.193 0.000 3.145 218 T HA 0.446 4.796 4.350 0.000 0.000 0.255 218 T C 0.363 175.049 174.700 -0.023 0.000 1.039 218 T CA -0.267 61.777 62.100 -0.094 0.000 0.928 218 T CB 0.413 69.231 68.868 -0.084 0.000 1.029 218 T HN 0.229 nan 8.240 nan 0.000 0.554 219 A N 1.652 124.470 122.820 -0.004 0.000 2.366 219 A HA 0.552 4.872 4.320 0.000 0.000 0.249 219 A C -0.033 177.531 177.584 -0.032 0.000 1.084 219 A CA -0.641 51.396 52.037 -0.000 0.000 0.794 219 A CB -0.076 18.884 19.000 -0.067 0.000 1.034 219 A HN 0.613 nan 8.150 nan 0.000 0.491 220 N N 1.881 120.555 118.700 -0.043 0.000 2.476 220 N HA 0.290 5.030 4.740 0.000 0.000 0.257 220 N C -0.835 174.647 175.510 -0.047 0.000 0.970 220 N CA -0.573 52.456 53.050 -0.035 0.000 0.938 220 N CB 0.712 39.185 38.487 -0.024 0.000 1.144 220 N HN 0.574 nan 8.380 nan 0.000 0.500 221 N N 2.207 120.885 118.700 -0.036 0.000 2.716 221 N HA -0.234 4.507 4.740 0.000 0.000 0.250 221 N C 0.897 176.372 175.510 -0.059 0.000 1.033 221 N CA 1.467 54.496 53.050 -0.036 0.000 0.727 221 N CB -1.096 37.374 38.487 -0.028 0.000 0.950 221 N HN 1.056 nan 8.380 nan 0.000 0.541 222 G N -3.052 105.695 108.800 -0.088 0.000 2.195 222 G HA2 -0.302 3.659 3.960 0.000 0.000 0.246 222 G HA3 -0.302 3.659 3.960 0.000 0.000 0.246 222 G C -0.045 174.675 174.900 -0.299 0.000 0.984 222 G CA 0.181 45.190 45.100 -0.151 0.000 0.633 222 G HN 0.452 nan 8.290 nan 0.000 0.525 223 V N 2.547 122.322 119.914 -0.231 0.000 2.383 223 V HA 0.625 4.745 4.120 0.000 0.000 0.275 223 V C 0.639 176.603 176.094 -0.218 0.000 1.036 223 V CA -0.974 61.180 62.300 -0.243 0.000 0.889 223 V CB 0.728 32.492 31.823 -0.100 0.000 0.985 223 V HN 0.208 nan 8.190 nan 0.000 0.459 224 F N 2.446 122.390 119.950 -0.011 0.000 2.553 224 F HA 0.081 4.608 4.527 0.000 0.000 0.356 224 F C 1.667 177.450 175.800 -0.029 0.000 1.142 224 F CA 0.161 58.144 58.000 -0.028 0.000 1.322 224 F CB 0.263 39.242 39.000 -0.034 0.000 1.126 224 F HN 0.573 nan 8.300 nan 0.000 0.599 225 Q N 0.279 120.182 119.800 0.173 0.000 2.135 225 Q HA -0.122 4.219 4.340 0.000 0.000 0.204 225 Q C 0.039 176.079 176.000 0.066 0.000 0.981 225 Q CA 1.752 57.600 55.803 0.075 0.000 0.856 225 Q CB 0.148 28.908 28.738 0.038 0.000 0.902 225 Q HN 0.832 nan 8.270 nan 0.000 0.425 226 T N -1.348 113.252 114.554 0.077 0.000 2.912 226 T HA 0.555 4.905 4.350 0.000 0.000 0.299 226 T C -2.817 171.921 174.700 0.064 0.000 1.052 226 T CA -2.077 60.051 62.100 0.047 0.000 0.996 226 T CB 1.817 70.688 68.868 0.005 0.000 1.070 226 T HN -0.127 nan 8.240 nan 0.000 0.465 227 P HA 0.385 nan 4.420 nan 0.000 0.269 227 P C -0.854 176.429 177.300 -0.028 0.000 1.209 227 P CA -0.536 62.601 63.100 0.061 0.000 0.776 227 P CB 0.415 32.148 31.700 0.055 0.000 0.876 228 L N 1.831 122.999 121.223 -0.092 0.000 2.307 228 L HA 0.434 4.774 4.340 0.000 0.000 0.284 228 L C -0.330 176.464 176.870 -0.127 0.000 1.023 228 L CA -1.088 53.646 54.840 -0.178 0.000 0.810 228 L CB 1.774 43.607 42.059 -0.377 0.000 1.231 228 L HN 0.040 nan 8.230 nan 0.000 0.423 229 V N 5.027 124.889 119.914 -0.087 0.000 2.277 229 V HA 0.303 4.423 4.120 0.000 0.000 0.269 229 V C 0.214 176.281 176.094 -0.045 0.000 1.036 229 V CA -0.368 61.907 62.300 -0.042 0.000 0.821 229 V CB 0.909 32.729 31.823 -0.005 0.000 1.052 229 V HN 0.505 nan 8.190 nan 0.000 0.462 230 L N 5.382 126.571 121.223 -0.057 0.000 2.349 230 L HA 0.697 5.037 4.340 0.000 0.000 0.275 230 L C 0.610 177.504 176.870 0.040 0.000 1.115 230 L CA 0.158 54.977 54.840 -0.036 0.000 0.820 230 L CB 1.311 43.311 42.059 -0.098 0.000 1.135 230 L HN 0.757 nan 8.230 nan 0.000 0.445 231 T N -0.901 113.671 114.554 0.031 0.000 2.883 231 T HA 0.618 4.968 4.350 0.000 0.000 0.301 231 T C -0.704 174.009 174.700 0.022 0.000 1.158 231 T CA -0.829 61.293 62.100 0.037 0.000 1.007 231 T CB 1.989 70.880 68.868 0.038 0.000 1.186 231 T HN 0.454 nan 8.240 nan 0.000 0.499 232 S N 0.010 115.701 115.700 -0.015 0.000 2.541 232 S HA 0.425 4.896 4.470 0.000 0.000 0.280 232 S C 0.588 175.119 174.600 -0.115 0.000 1.112 232 S CA -0.774 57.370 58.200 -0.094 0.000 0.925 232 S CB 0.849 63.921 63.200 -0.213 0.000 1.067 232 S HN 0.939 nan 8.310 nan 0.000 0.479 233 Y N 2.874 123.195 120.300 0.036 0.000 2.315 233 Y HA 0.089 4.639 4.550 0.000 0.000 0.288 233 Y C 1.909 177.820 175.900 0.019 0.000 1.154 233 Y CA 1.329 59.447 58.100 0.029 0.000 1.229 233 Y CB -0.812 37.670 38.460 0.037 0.000 0.980 233 Y HN 0.616 nan 8.280 nan 0.000 0.540 234 A N 1.110 123.511 122.820 -0.697 0.000 2.119 234 A HA 0.137 4.457 4.320 0.000 0.000 0.216 234 A C 1.118 178.590 177.584 -0.187 0.000 1.152 234 A CA 1.024 52.812 52.037 -0.415 0.000 0.708 234 A CB -0.764 17.892 19.000 -0.573 0.000 0.805 234 A HN 0.641 nan 8.150 nan 0.000 0.460 235 V N -2.023 117.796 119.914 -0.157 0.000 2.361 235 V HA 0.366 4.486 4.120 0.000 0.000 0.252 235 V C -3.018 173.054 176.094 -0.037 0.000 0.986 235 V CA -2.502 59.748 62.300 -0.084 0.000 1.033 235 V CB 0.414 32.185 31.823 -0.088 0.000 1.282 235 V HN 0.169 nan 8.190 nan 0.000 0.514 236 P HA 0.287 nan 4.420 nan 0.000 0.266 236 P C 1.143 178.448 177.300 0.009 0.000 1.195 236 P CA 1.733 64.842 63.100 0.015 0.000 0.768 236 P CB 1.232 32.951 31.700 0.032 0.000 0.838 237 G N 0.921 109.730 108.800 0.016 0.000 2.179 237 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 237 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 237 G C -0.027 174.881 174.900 0.013 0.000 0.977 237 G CA 0.078 45.187 45.100 0.014 0.000 0.641 237 G HN 0.562 nan 8.290 nan 0.000 0.533 238 V N 0.322 120.242 119.914 0.010 0.000 2.612 238 V HA 0.721 4.841 4.120 0.000 0.000 0.301 238 V C 0.188 176.306 176.094 0.040 0.000 1.046 238 V CA -0.484 61.825 62.300 0.014 0.000 0.946 238 V CB 1.780 33.599 31.823 -0.006 0.000 1.003 238 V HN 0.367 nan 8.190 nan 0.000 0.459 239 E N 2.185 122.423 120.200 0.063 0.000 2.314 239 E HA 0.357 4.707 4.350 0.000 0.000 0.272 239 E C -1.880 174.838 176.600 0.196 0.000 0.884 239 E CA -0.605 55.858 56.400 0.105 0.000 0.753 239 E CB 2.395 32.142 29.700 0.078 0.000 1.213 239 E HN 0.637 nan 8.360 nan 0.000 0.432 240 W N 4.868 126.158 121.300 -0.018 0.000 2.466 240 W HA 0.353 5.013 4.660 0.000 0.000 0.303 240 W C -1.029 175.491 176.519 0.002 0.000 0.999 240 W CA -1.018 56.321 57.345 -0.010 0.000 1.437 240 W CB 0.628 30.069 29.460 -0.032 0.000 1.274 240 W HN 0.300 nan 8.180 nan 0.000 0.417 241 R N 4.419 125.056 120.500 0.228 0.000 2.347 241 R HA 0.388 4.728 4.340 0.000 0.000 0.304 241 R C -0.589 175.709 176.300 -0.004 0.000 1.072 241 R CA 0.032 56.172 56.100 0.066 0.000 0.980 241 R CB 0.667 31.026 30.300 0.099 0.000 0.986 241 R HN 0.407 nan 8.270 nan 0.000 0.448 242 V N 0.481 120.326 119.914 -0.115 0.000 2.876 242 V HA 0.562 4.682 4.120 0.000 0.000 0.312 242 V C 0.572 176.743 176.094 0.128 0.000 1.085 242 V CA -0.492 61.772 62.300 -0.060 0.000 0.945 242 V CB 2.091 33.754 31.823 -0.267 0.000 1.017 242 V HN 0.830 nan 8.190 nan 0.000 0.428 243 T N -1.336 113.333 114.554 0.192 0.000 2.959 243 T HA 0.318 4.668 4.350 0.000 0.000 0.254 243 T C 0.673 175.422 174.700 0.082 0.000 1.003 243 T CA 0.690 62.924 62.100 0.223 0.000 0.950 243 T CB 0.042 68.971 68.868 0.101 0.000 1.090 243 T HN 1.408 nan 8.240 nan 0.000 0.503 244 T N -1.015 113.509 114.554 -0.051 0.000 2.909 244 T HA 0.608 4.958 4.350 0.000 0.000 0.299 244 T C 1.060 175.539 174.700 -0.369 0.000 1.073 244 T CA -0.523 61.338 62.100 -0.397 0.000 0.999 244 T CB 1.919 70.692 68.868 -0.158 0.000 1.098 244 T HN -0.195 nan 8.240 nan 0.000 0.477 245 V N 2.228 121.794 119.914 -0.580 0.000 2.324 245 V HA -0.189 3.932 4.120 0.000 0.000 0.250 245 V C 3.153 179.306 176.094 0.098 0.000 1.060 245 V CA 2.733 64.992 62.300 -0.069 0.000 1.042 245 V CB -1.478 30.368 31.823 0.037 0.000 0.650 245 V HN 1.111 nan 8.190 nan 0.000 0.450 246 A N -0.316 122.529 122.820 0.041 0.000 1.958 246 A HA -0.333 3.988 4.320 0.000 0.000 0.221 246 A C 2.106 179.781 177.584 0.152 0.000 1.178 246 A CA 2.320 54.411 52.037 0.089 0.000 0.642 246 A CB -0.567 18.465 19.000 0.053 0.000 0.816 246 A HN 0.692 nan 8.150 nan 0.000 0.453 247 E N -0.557 119.739 120.200 0.160 0.000 2.204 247 E HA -0.096 4.254 4.350 0.000 0.000 0.194 247 E C 1.745 178.552 176.600 0.345 0.000 0.989 247 E CA 1.367 57.917 56.400 0.251 0.000 0.824 247 E CB -0.239 29.596 29.700 0.224 0.000 0.756 247 E HN 0.712 nan 8.360 nan 0.000 0.477 248 V N -1.738 118.324 119.914 0.247 0.000 3.647 248 V HA 0.072 4.192 4.120 0.000 0.000 0.279 248 V C -0.070 176.258 176.094 0.390 0.000 1.314 248 V CA -0.132 62.310 62.300 0.237 0.000 1.125 248 V CB -0.509 31.375 31.823 0.103 0.000 0.907 248 V HN 0.143 nan 8.190 nan 0.000 0.434 249 E N 1.399 121.809 120.200 0.350 0.000 2.273 249 E HA -0.182 4.168 4.350 0.000 0.000 0.177 249 E C -0.186 176.598 176.600 0.307 0.000 1.511 249 E CA 0.209 56.798 56.400 0.316 0.000 0.675 249 E CB -1.150 28.774 29.700 0.373 0.000 1.094 249 E HN 0.532 nan 8.360 nan 0.000 0.348 250 I N 0.611 121.280 120.570 0.164 0.000 2.634 250 I HA 0.016 4.186 4.170 0.000 0.000 0.284 250 I C 1.850 177.905 176.117 -0.102 0.000 1.124 250 I CA 1.061 62.342 61.300 -0.032 0.000 1.417 250 I CB 0.914 38.642 38.000 -0.453 0.000 1.396 250 I HN 0.451 nan 8.210 nan 0.000 0.571 251 G N 6.558 115.264 108.800 -0.157 0.000 2.497 251 G HA2 0.179 4.139 3.960 0.000 0.000 0.210 251 G HA3 0.179 4.139 3.960 0.000 0.000 0.210 251 G C 0.397 175.184 174.900 -0.188 0.000 1.177 251 G CA 0.246 45.263 45.100 -0.139 0.000 0.822 251 G HN 0.507 nan 8.290 nan 0.000 0.550 252 I N -0.515 119.920 120.570 -0.225 0.000 2.752 252 I HA 0.491 4.662 4.170 0.000 0.000 0.295 252 I C -1.417 174.698 176.117 -0.003 0.000 1.219 252 I CA -1.236 59.984 61.300 -0.133 0.000 1.030 252 I CB 2.286 40.264 38.000 -0.036 0.000 1.259 252 I HN -0.064 nan 8.210 nan 0.000 0.423 253 F N 6.599 126.643 119.950 0.156 0.000 2.427 253 F HA 0.288 4.815 4.527 0.000 0.000 0.352 253 F C 0.277 176.103 175.800 0.043 0.000 1.100 253 F CA -0.257 57.815 58.000 0.120 0.000 1.191 253 F CB 0.872 39.912 39.000 0.067 0.000 1.128 253 F HN 0.288 nan 8.300 nan 0.000 0.533 254 L N 3.651 124.801 121.223 -0.122 0.000 2.543 254 L HA -0.007 4.333 4.340 0.000 0.000 0.285 254 L C 0.122 176.960 176.870 -0.054 0.000 1.236 254 L CA 0.301 54.893 54.840 -0.412 0.000 0.871 254 L CB 0.038 41.368 42.059 -1.214 0.000 1.121 254 L HN 0.690 nan 8.230 nan 0.000 0.501 255 N N 2.647 121.340 118.700 -0.010 0.000 2.444 255 N HA 0.369 5.109 4.740 0.000 0.000 0.271 255 N C 0.116 175.647 175.510 0.036 0.000 1.069 255 N CA -0.098 52.994 53.050 0.071 0.000 0.965 255 N CB 0.848 39.354 38.487 0.032 0.000 1.092 255 N HN 0.555 nan 8.380 nan 0.000 0.476 256 V N -0.687 119.281 119.914 0.090 0.000 2.988 256 V HA 0.422 4.542 4.120 0.000 0.000 0.356 256 V C -0.560 175.502 176.094 -0.054 0.000 1.380 256 V CA -0.544 61.727 62.300 -0.048 0.000 1.184 256 V CB -0.283 31.443 31.823 -0.161 0.000 1.204 256 V HN 0.455 nan 8.190 nan 0.000 0.530 257 D N 0.000 120.403 120.400 0.005 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 257 D CB 0.000 40.816 40.800 0.027 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683