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 3n99_1_K DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.357 175.328 0.048 0.000 0.993 0 H CA 0.000 56.053 56.048 0.008 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 1 M N 1.057 120.823 119.600 0.278 0.000 2.250 1 M HA 0.358 4.838 4.480 0.000 0.000 0.344 1 M C 0.330 176.747 176.300 0.195 0.000 1.150 1 M CA -0.205 55.232 55.300 0.227 0.000 1.147 1 M CB 0.757 33.503 32.600 0.244 0.000 1.498 1 M HN 0.381 nan 8.290 nan 0.000 0.461 2 R N 1.460 122.051 120.500 0.153 0.000 2.401 2 R HA 0.201 4.541 4.340 0.000 0.000 0.299 2 R C -0.004 176.338 176.300 0.069 0.000 1.064 2 R CA 0.159 56.319 56.100 0.100 0.000 1.000 2 R CB 0.341 30.680 30.300 0.065 0.000 0.973 2 R HN 0.758 nan 8.270 nan 0.000 0.438 3 T N -1.127 113.449 114.554 0.036 0.000 2.887 3 T HA 0.172 4.522 4.350 0.000 0.000 0.292 3 T C 0.459 175.154 174.700 -0.008 0.000 1.087 3 T CA -1.119 60.975 62.100 -0.009 0.000 1.009 3 T CB 1.381 70.212 68.868 -0.061 0.000 1.203 3 T HN 0.587 nan 8.240 nan 0.000 0.518 4 N N 0.340 119.024 118.700 -0.028 0.000 2.375 4 N HA 0.017 4.757 4.740 0.000 0.000 0.220 4 N C 1.100 176.611 175.510 0.002 0.000 1.170 4 N CA -0.392 52.653 53.050 -0.009 0.000 0.833 4 N CB -0.270 38.208 38.487 -0.015 0.000 1.069 4 N HN 0.933 nan 8.380 nan 0.000 0.479 5 K N -0.141 120.257 120.400 -0.004 0.000 2.160 5 K HA -0.169 4.151 4.320 0.000 0.000 0.206 5 K C 0.409 177.109 176.600 0.167 0.000 1.047 5 K CA 1.527 57.834 56.287 0.033 0.000 0.930 5 K CB -0.076 32.432 32.500 0.013 0.000 0.720 5 K HN -0.086 nan 8.250 nan 0.000 0.450 6 D N 0.932 121.407 120.400 0.124 0.000 2.264 6 D HA -0.070 4.570 4.640 0.000 0.000 0.208 6 D C 1.453 177.815 176.300 0.104 0.000 0.966 6 D CA 0.850 54.923 54.000 0.123 0.000 0.864 6 D CB 0.046 40.894 40.800 0.079 0.000 0.933 6 D HN 0.367 nan 8.370 nan 0.000 0.499 7 R N -0.224 120.328 120.500 0.086 0.000 2.317 7 R HA 0.213 4.553 4.340 0.000 0.000 0.208 7 R C 0.453 176.805 176.300 0.086 0.000 0.914 7 R CA -0.117 56.024 56.100 0.068 0.000 1.060 7 R CB 0.387 30.711 30.300 0.040 0.000 1.015 7 R HN 0.111 nan 8.270 nan 0.000 0.498 8 L N 1.143 122.452 121.223 0.144 0.000 2.395 8 L HA 0.214 4.554 4.340 0.000 0.000 0.269 8 L C 0.106 177.107 176.870 0.218 0.000 1.133 8 L CA -0.609 54.339 54.840 0.180 0.000 0.812 8 L CB 1.201 43.391 42.059 0.218 0.000 1.125 8 L HN -0.209 nan 8.230 nan 0.000 0.452 9 V N 3.085 123.103 119.914 0.173 0.000 2.465 9 V HA 0.336 4.456 4.120 0.000 0.000 0.279 9 V C 0.247 176.450 176.094 0.181 0.000 1.045 9 V CA -0.541 61.835 62.300 0.128 0.000 0.938 9 V CB 1.306 33.177 31.823 0.079 0.000 0.986 9 V HN 0.658 nan 8.190 nan 0.000 0.467 10 R N 4.621 125.171 120.500 0.084 0.000 2.295 10 R HA 0.712 5.052 4.340 0.000 0.000 0.324 10 R C -1.268 175.043 176.300 0.018 0.000 0.968 10 R CA -0.442 55.679 56.100 0.035 0.000 0.837 10 R CB 1.214 31.370 30.300 -0.240 0.000 1.133 10 R HN 0.785 nan 8.270 nan 0.000 0.450 11 I N 2.374 122.975 120.570 0.052 0.000 2.769 11 I HA 0.249 4.420 4.170 0.000 0.000 0.298 11 I C -0.497 175.641 176.117 0.035 0.000 1.128 11 I CA -0.666 60.656 61.300 0.036 0.000 1.031 11 I CB 2.455 40.482 38.000 0.045 0.000 1.235 11 I HN 0.756 nan 8.210 nan 0.000 0.423 12 S N 5.860 121.573 115.700 0.022 0.000 2.488 12 S HA 0.424 4.894 4.470 0.000 0.000 0.278 12 S C -0.632 173.985 174.600 0.029 0.000 1.259 12 S CA -0.548 57.665 58.200 0.022 0.000 1.061 12 S CB 0.692 63.899 63.200 0.013 0.000 0.910 12 S HN 0.354 nan 8.310 nan 0.000 0.491 13 V N 5.077 125.012 119.914 0.035 0.000 2.378 13 V HA 0.463 4.583 4.120 0.000 0.000 0.288 13 V C 0.041 176.155 176.094 0.032 0.000 1.016 13 V CA -0.775 61.547 62.300 0.036 0.000 0.840 13 V CB 1.507 33.357 31.823 0.045 0.000 0.994 13 V HN 0.860 nan 8.190 nan 0.000 0.431 14 V N 5.387 125.317 119.914 0.026 0.000 2.617 14 V HA 1.018 5.138 4.120 0.000 0.000 0.298 14 V C 0.456 176.563 176.094 0.023 0.000 1.048 14 V CA 0.735 63.048 62.300 0.022 0.000 0.964 14 V CB 1.488 33.320 31.823 0.015 0.000 1.004 14 V HN 1.004 nan 8.190 nan 0.000 0.466 15 G N 4.669 113.481 108.800 0.020 0.000 2.706 15 G HA2 0.683 4.643 3.960 0.000 0.000 0.307 15 G HA3 0.683 4.643 3.960 0.000 0.000 0.307 15 G C -1.358 173.545 174.900 0.005 0.000 1.307 15 G CA -0.159 44.949 45.100 0.014 0.000 0.790 15 G HN 0.975 nan 8.290 nan 0.000 0.503 16 E N -1.191 119.005 120.200 -0.008 0.000 2.408 16 E HA 0.570 4.920 4.350 0.000 0.000 0.275 16 E C -0.996 175.578 176.600 -0.043 0.000 0.935 16 E CA -1.007 55.381 56.400 -0.020 0.000 0.775 16 E CB 2.197 31.885 29.700 -0.020 0.000 1.277 16 E HN 0.404 nan 8.360 nan 0.000 0.455 17 I N 1.699 122.240 120.570 -0.048 0.000 2.598 17 I HA 0.159 4.329 4.170 0.000 0.000 0.284 17 I C 0.429 176.487 176.117 -0.099 0.000 1.140 17 I CA -0.036 61.219 61.300 -0.073 0.000 1.420 17 I CB 0.628 38.587 38.000 -0.069 0.000 1.387 17 I HN 0.627 nan 8.210 nan 0.000 0.553 18 A N 9.707 132.427 122.820 -0.167 0.000 2.340 18 A HA 0.591 4.911 4.320 0.000 0.000 0.268 18 A C -2.240 175.276 177.584 -0.113 0.000 1.100 18 A CA -1.378 50.548 52.037 -0.184 0.000 0.803 18 A CB 0.014 18.746 19.000 -0.446 0.000 1.043 18 A HN 0.462 nan 8.150 nan 0.000 0.488 19 P HA 0.292 nan 4.420 nan 0.000 0.274 19 P C -0.162 177.133 177.300 -0.008 0.000 1.246 19 P CA -0.055 63.029 63.100 -0.026 0.000 0.795 19 P CB 0.579 32.274 31.700 -0.008 0.000 1.006 20 A N 2.572 125.390 122.820 -0.003 0.000 2.546 20 A HA 0.108 4.428 4.320 0.000 0.000 0.243 20 A C 0.305 177.902 177.584 0.021 0.000 1.063 20 A CA 0.476 52.520 52.037 0.012 0.000 0.757 20 A CB -0.646 18.359 19.000 0.007 0.000 0.991 20 A HN 0.444 nan 8.150 nan 0.000 0.503 21 K N 1.648 122.068 120.400 0.033 0.000 2.316 21 K HA 0.739 5.059 4.320 0.000 0.000 0.251 21 K C -1.024 175.571 176.600 -0.010 0.000 0.934 21 K CA -0.228 56.068 56.287 0.016 0.000 0.802 21 K CB 2.088 34.605 32.500 0.029 0.000 1.171 21 K HN 0.780 nan 8.250 nan 0.000 0.426 22 M N 2.054 121.642 119.600 -0.021 0.000 2.255 22 M HA 0.293 4.773 4.480 0.000 0.000 0.275 22 M C 0.105 176.385 176.300 -0.033 0.000 1.050 22 M CA -0.472 54.809 55.300 -0.031 0.000 0.978 22 M CB 2.334 34.916 32.600 -0.030 0.000 1.761 22 M HN 0.481 nan 8.290 nan 0.000 0.479 23 R N 0.224 120.702 120.500 -0.038 0.000 2.246 23 R HA 0.226 4.566 4.340 0.000 0.000 0.199 23 R C 0.373 176.662 176.300 -0.019 0.000 0.984 23 R CA 0.330 56.412 56.100 -0.030 0.000 1.015 23 R CB 0.675 30.954 30.300 -0.036 0.000 0.930 23 R HN 0.567 nan 8.270 nan 0.000 0.475 24 S N -1.111 114.577 115.700 -0.021 0.000 2.556 24 S HA 0.307 4.777 4.470 0.000 0.000 0.271 24 S C -2.222 172.339 174.600 -0.065 0.000 1.135 24 S CA -1.629 56.559 58.200 -0.019 0.000 0.858 24 S CB 1.691 64.914 63.200 0.038 0.000 1.114 24 S HN -0.155 nan 8.310 nan 0.000 0.468 25 P HA 0.003 nan 4.420 nan 0.000 0.218 25 P C -0.285 176.861 177.300 -0.256 0.000 1.149 25 P CA 1.076 64.016 63.100 -0.267 0.000 0.817 25 P CB -0.167 31.263 31.700 -0.449 0.000 0.785 26 Y N 0.057 120.360 120.300 0.005 0.000 2.299 26 Y HA 0.334 4.884 4.550 0.000 0.000 0.326 26 Y C 1.093 176.995 175.900 0.004 0.000 1.164 26 Y CA -0.571 57.534 58.100 0.008 0.000 1.234 26 Y CB 0.725 39.190 38.460 0.009 0.000 1.219 26 Y HN -0.225 nan 8.280 nan 0.000 0.497 27 S N 1.794 117.608 115.700 0.189 0.000 2.475 27 S HA 0.562 5.032 4.470 0.000 0.000 0.298 27 S C -0.749 173.911 174.600 0.100 0.000 1.119 27 S CA -0.855 57.411 58.200 0.110 0.000 1.085 27 S CB 1.274 64.525 63.200 0.084 0.000 1.028 27 S HN 0.339 nan 8.310 nan 0.000 0.489 28 V N 3.742 123.697 119.914 0.068 0.000 2.407 28 V HA 0.399 4.519 4.120 0.000 0.000 0.278 28 V C 0.931 177.054 176.094 0.050 0.000 1.037 28 V CA -0.655 61.672 62.300 0.045 0.000 0.900 28 V CB 1.156 33.001 31.823 0.036 0.000 0.983 28 V HN 1.051 nan 8.190 nan 0.000 0.459 29 T N 0.743 115.322 114.554 0.042 0.000 2.824 29 T HA 0.152 4.502 4.350 0.000 0.000 0.277 29 T C 1.442 176.172 174.700 0.051 0.000 0.975 29 T CA 0.252 62.382 62.100 0.050 0.000 0.966 29 T CB 1.217 70.112 68.868 0.044 0.000 1.054 29 T HN 0.822 nan 8.240 nan 0.000 0.533 30 T N -1.831 112.758 114.554 0.058 0.000 2.995 30 T HA -0.013 4.337 4.350 0.000 0.000 0.269 30 T C 1.226 175.950 174.700 0.040 0.000 1.091 30 T CA 0.802 62.936 62.100 0.057 0.000 1.128 30 T CB -0.466 68.440 68.868 0.063 0.000 0.891 30 T HN 0.632 nan 8.240 nan 0.000 0.492 31 E N 1.279 121.499 120.200 0.033 0.000 2.481 31 E HA 0.334 4.684 4.350 0.000 0.000 0.195 31 E C 1.533 178.141 176.600 0.014 0.000 1.047 31 E CA 0.513 56.926 56.400 0.022 0.000 0.867 31 E CB -0.625 29.087 29.700 0.020 0.000 0.858 31 E HN 0.679 nan 8.360 nan 0.000 0.513 32 G N 1.119 109.928 108.800 0.014 0.000 2.182 32 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 32 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 32 G C 0.438 175.329 174.900 -0.015 0.000 1.042 32 G CA 0.589 45.690 45.100 0.002 0.000 0.775 32 G HN 0.407 nan 8.290 nan 0.000 0.501 33 T N -2.961 111.586 114.554 -0.011 0.000 2.938 33 T HA 0.858 5.208 4.350 0.000 0.000 0.285 33 T C 0.255 174.933 174.700 -0.037 0.000 1.028 33 T CA -0.265 61.817 62.100 -0.030 0.000 1.005 33 T CB 2.568 71.428 68.868 -0.013 0.000 1.157 33 T HN 1.619 nan 8.240 nan 0.000 0.550 34 V N -1.203 118.666 119.914 -0.075 0.000 2.715 34 V HA 0.864 4.984 4.120 0.000 0.000 0.310 34 V C -0.644 175.480 176.094 0.050 0.000 1.054 34 V CA -1.281 60.980 62.300 -0.066 0.000 0.928 34 V CB 1.411 32.998 31.823 -0.393 0.000 1.007 34 V HN 1.049 nan 8.190 nan 0.000 0.437 35 R N 1.908 122.502 120.500 0.157 0.000 2.673 35 R HA 0.728 5.068 4.340 0.000 0.000 0.281 35 R C -1.717 174.711 176.300 0.213 0.000 0.991 35 R CA -0.839 55.362 56.100 0.167 0.000 0.896 35 R CB 2.765 33.130 30.300 0.107 0.000 1.201 35 R HN 0.651 nan 8.270 nan 0.000 0.457 36 V N 5.226 125.237 119.914 0.161 0.000 2.304 36 V HA 0.402 4.522 4.120 0.000 0.000 0.269 36 V C 0.100 176.227 176.094 0.056 0.000 1.036 36 V CA -0.295 62.048 62.300 0.073 0.000 0.840 36 V CB 0.182 32.011 31.823 0.010 0.000 1.036 36 V HN 0.569 nan 8.190 nan 0.000 0.466 37 I N 2.677 123.278 120.570 0.052 0.000 2.969 37 I HA 0.753 4.923 4.170 0.000 0.000 0.307 37 I C -2.862 173.278 176.117 0.039 0.000 1.149 37 I CA -2.835 58.498 61.300 0.054 0.000 1.008 37 I CB 2.333 40.377 38.000 0.073 0.000 1.232 37 I HN 0.248 nan 8.210 nan 0.000 0.435 38 P HA 0.259 nan 4.420 nan 0.000 0.270 38 P C -0.296 177.020 177.300 0.027 0.000 1.223 38 P CA -0.173 62.942 63.100 0.026 0.000 0.785 38 P CB 1.036 32.751 31.700 0.025 0.000 0.923 39 V N 0.271 120.195 119.914 0.017 0.000 6.943 39 V HA 0.355 4.475 4.120 0.000 0.000 0.278 39 V C 0.410 176.515 176.094 0.019 0.000 1.688 39 V CA -0.459 61.854 62.300 0.021 0.000 0.601 39 V CB -0.542 31.281 31.823 0.000 0.000 1.621 39 V HN 0.383 nan 8.190 nan 0.000 0.359 40 L N -0.157 121.080 121.223 0.022 0.000 2.492 40 L HA 1.055 5.395 4.340 0.000 0.000 0.263 40 L C 0.474 177.404 176.870 0.099 0.000 1.062 40 L CA 0.272 55.149 54.840 0.063 0.000 0.817 40 L CB -0.077 42.027 42.059 0.074 0.000 1.441 40 L HN 1.235 nan 8.230 nan 0.000 0.493 41 G N -2.125 106.796 108.800 0.200 0.000 2.725 41 G HA2 0.406 4.366 3.960 0.000 0.000 0.220 41 G HA3 0.406 4.366 3.960 0.000 0.000 0.220 41 G C 0.281 175.175 174.900 -0.010 0.000 1.357 41 G CA -0.231 44.952 45.100 0.138 0.000 0.866 41 G HN 2.627 nan 8.290 nan 0.000 0.548 42 G N -1.659 107.098 108.800 -0.072 0.000 2.749 42 G HA2 0.142 4.102 3.960 0.000 0.000 0.242 42 G HA3 0.142 4.102 3.960 0.000 0.000 0.242 42 G C 0.066 174.874 174.900 -0.153 0.000 1.364 42 G CA 0.210 45.250 45.100 -0.100 0.000 0.888 42 G HN 1.749 nan 8.290 nan 0.000 0.566 43 I N 1.055 121.487 120.570 -0.230 0.000 2.312 43 I HA 0.347 4.517 4.170 0.000 0.000 0.291 43 I C 0.644 176.424 176.117 -0.560 0.000 1.031 43 I CA -0.113 60.944 61.300 -0.405 0.000 1.293 43 I CB 1.365 39.025 38.000 -0.567 0.000 1.403 43 I HN 0.416 nan 8.210 nan 0.000 0.484 44 T N 6.167 120.485 114.554 -0.394 0.000 2.743 44 T HA 0.229 4.579 4.350 0.000 0.000 0.292 44 T C 0.640 175.164 174.700 -0.292 0.000 0.972 44 T CA -0.156 61.766 62.100 -0.298 0.000 0.967 44 T CB 0.481 69.233 68.868 -0.194 0.000 0.926 44 T HN 0.322 nan 8.240 nan 0.000 0.459 45 Y N 2.192 122.457 120.300 -0.058 0.000 2.395 45 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 45 Y C 2.166 178.045 175.900 -0.035 0.000 1.123 45 Y CA 0.421 58.500 58.100 -0.035 0.000 1.227 45 Y CB 0.190 38.636 38.460 -0.022 0.000 1.012 45 Y HN 0.594 nan 8.280 nan 0.000 0.552 46 N N -0.997 117.734 118.700 0.052 0.000 2.238 46 N HA 0.136 4.876 4.740 0.000 0.000 0.235 46 N C -1.065 174.359 175.510 -0.143 0.000 1.209 46 N CA 0.209 53.272 53.050 0.022 0.000 0.879 46 N CB 0.135 38.670 38.487 0.081 0.000 1.136 46 N HN -0.028 nan 8.380 nan 0.000 0.517 47 V N 1.205 120.970 119.914 -0.247 0.000 2.577 47 V HA 0.534 4.654 4.120 0.000 0.000 0.303 47 V C -0.475 175.536 176.094 -0.138 0.000 1.042 47 V CA -0.762 61.310 62.300 -0.380 0.000 0.872 47 V CB 1.955 33.326 31.823 -0.753 0.000 0.998 47 V HN 0.415 nan 8.190 nan 0.000 0.423 48 K N 2.463 122.849 120.400 -0.023 0.000 2.555 48 K HA 0.719 5.039 4.320 0.000 0.000 0.279 48 K C -1.262 175.378 176.600 0.068 0.000 0.986 48 K CA -0.879 55.444 56.287 0.061 0.000 0.880 48 K CB 2.310 34.890 32.500 0.134 0.000 1.474 48 K HN 0.332 nan 8.250 nan 0.000 0.433 49 V N 1.347 121.300 119.914 0.066 0.000 2.617 49 V HA 0.289 4.409 4.120 0.000 0.000 0.304 49 V C 1.088 177.175 176.094 -0.012 0.000 1.040 49 V CA 2.583 64.888 62.300 0.008 0.000 1.149 49 V CB -0.096 31.706 31.823 -0.035 0.000 0.914 49 V HN 1.133 nan 8.190 nan 0.000 0.487 50 G N 4.565 113.363 108.800 -0.003 0.000 2.284 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 50 G C 0.034 174.967 174.900 0.054 0.000 1.009 50 G CA 0.138 45.237 45.100 -0.002 0.000 0.625 50 G HN 0.738 nan 8.290 nan 0.000 0.501 51 D N 0.923 121.388 120.400 0.108 0.000 2.360 51 D HA 0.489 5.129 4.640 0.000 0.000 0.242 51 D C 0.815 177.236 176.300 0.202 0.000 1.184 51 D CA 0.608 54.727 54.000 0.198 0.000 0.930 51 D CB 1.259 42.266 40.800 0.345 0.000 1.161 51 D HN 0.248 nan 8.370 nan 0.000 0.447 52 S N -0.345 115.485 115.700 0.216 0.000 2.568 52 S HA 0.238 4.708 4.470 0.000 0.000 0.282 52 S C 0.958 175.727 174.600 0.281 0.000 1.338 52 S CA -0.140 58.167 58.200 0.179 0.000 1.045 52 S CB 0.811 64.055 63.200 0.073 0.000 0.873 52 S HN 0.425 nan 8.310 nan 0.000 0.516 53 A N 4.153 127.076 122.820 0.172 0.000 2.169 53 A HA 0.247 4.567 4.320 0.000 0.000 0.212 53 A C 0.090 177.613 177.584 -0.102 0.000 1.153 53 A CA 0.542 52.599 52.037 0.033 0.000 0.756 53 A CB -0.226 18.682 19.000 -0.154 0.000 0.813 53 A HN 0.807 nan 8.150 nan 0.000 0.471 54 Y N -2.154 118.198 120.300 0.087 0.000 2.534 54 Y HA 0.503 5.053 4.550 0.000 0.000 0.329 54 Y C 1.459 177.269 175.900 -0.149 0.000 1.154 54 Y CA -0.059 58.048 58.100 0.011 0.000 1.192 54 Y CB 1.453 39.898 38.460 -0.026 0.000 1.275 54 Y HN 0.249 nan 8.280 nan 0.000 0.491 55 G N -0.372 108.450 108.800 0.037 0.000 2.159 55 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 55 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 55 G C -0.613 174.126 174.900 -0.268 0.000 0.977 55 G CA -0.398 44.610 45.100 -0.153 0.000 0.652 55 G HN 0.556 nan 8.290 nan 0.000 0.531 56 W N 0.183 121.508 121.300 0.043 0.000 2.376 56 W HA 0.673 5.333 4.660 0.000 0.000 0.322 56 W C 0.579 177.117 176.519 0.031 0.000 1.160 56 W CA -0.483 56.881 57.345 0.031 0.000 1.218 56 W CB 1.437 30.908 29.460 0.018 0.000 1.205 56 W HN 0.440 nan 8.180 nan 0.000 0.559 57 A N 3.228 126.223 122.820 0.291 0.000 2.990 57 A HA 0.637 4.957 4.320 0.000 0.000 0.282 57 A C 0.230 177.916 177.584 0.170 0.000 1.688 57 A CA 0.210 52.355 52.037 0.179 0.000 1.391 57 A CB -0.864 18.219 19.000 0.138 0.000 1.112 57 A HN 0.750 nan 8.150 nan 0.000 0.588 58 G N -0.071 108.826 108.800 0.162 0.000 2.576 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 58 G C -2.103 172.854 174.900 0.096 0.000 1.442 58 G CA -0.504 44.666 45.100 0.117 0.000 0.792 58 G HN 0.378 nan 8.290 nan 0.000 0.491 59 D N -1.742 118.703 120.400 0.075 0.000 2.787 59 D HA 0.526 5.166 4.640 0.000 0.000 0.246 59 D C 0.200 176.568 176.300 0.113 0.000 1.150 59 D CA -0.381 53.670 54.000 0.085 0.000 0.864 59 D CB 0.804 41.674 40.800 0.118 0.000 1.481 59 D HN 0.664 nan 8.370 nan 0.000 0.509 60 H N 0.704 119.726 119.070 -0.080 0.000 2.820 60 H HA -0.150 4.406 4.556 0.000 0.000 0.295 60 H C -0.378 174.836 175.328 -0.191 0.000 1.187 60 H CA 0.612 56.517 56.048 -0.238 0.000 1.144 60 H CB -1.344 28.260 29.762 -0.263 0.000 1.354 60 H HN 0.107 nan 8.280 nan 0.000 0.395 61 V N 0.928 120.831 119.914 -0.019 0.000 2.529 61 V HA -0.011 4.109 4.120 0.000 0.000 0.292 61 V C 0.999 177.064 176.094 -0.049 0.000 1.028 61 V CA 0.462 62.730 62.300 -0.054 0.000 1.074 61 V CB 0.959 32.705 31.823 -0.130 0.000 0.958 61 V HN 0.337 nan 8.190 nan 0.000 0.481 62 E N 7.490 127.674 120.200 -0.026 0.000 2.146 62 E HA 0.303 4.653 4.350 0.000 0.000 0.282 62 E C -2.357 174.220 176.600 -0.039 0.000 0.989 62 E CA -1.795 54.613 56.400 0.014 0.000 0.799 62 E CB 1.201 30.956 29.700 0.091 0.000 1.088 62 E HN 0.519 nan 8.360 nan 0.000 0.397 63 P HA 0.020 nan 4.420 nan 0.000 0.271 63 P C 0.722 178.010 177.300 -0.019 0.000 1.218 63 P CA 0.415 63.484 63.100 -0.052 0.000 0.780 63 P CB 1.021 32.715 31.700 -0.010 0.000 0.901 64 G N 2.014 110.792 108.800 -0.038 0.000 2.556 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.283 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.283 64 G C -0.743 174.129 174.900 -0.045 0.000 1.177 64 G CA 0.094 45.182 45.100 -0.020 0.000 0.978 64 G HN 0.577 nan 8.290 nan 0.000 0.554 65 V N 1.168 121.091 119.914 0.015 0.000 2.370 65 V HA 0.584 4.704 4.120 0.000 0.000 0.283 65 V C 0.442 176.536 176.094 -0.001 0.000 1.023 65 V CA 0.043 62.353 62.300 0.017 0.000 0.857 65 V CB 1.391 33.315 31.823 0.169 0.000 0.985 65 V HN 0.810 nan 8.190 nan 0.000 0.443 66 S N 4.032 119.692 115.700 -0.066 0.000 2.513 66 S HA 0.540 5.010 4.470 0.000 0.000 0.276 66 S C -0.200 174.280 174.600 -0.200 0.000 1.254 66 S CA -0.419 57.704 58.200 -0.129 0.000 1.053 66 S CB 1.337 64.408 63.200 -0.214 0.000 0.958 66 S HN 0.482 nan 8.310 nan 0.000 0.491 67 V N 5.712 125.535 119.914 -0.152 0.000 2.448 67 V HA 0.506 4.627 4.120 0.000 0.000 0.295 67 V C 0.090 176.119 176.094 -0.108 0.000 1.025 67 V CA -0.670 61.567 62.300 -0.104 0.000 0.859 67 V CB 1.232 33.052 31.823 -0.005 0.000 0.988 67 V HN 0.952 nan 8.190 nan 0.000 0.431 68 M N 3.803 123.340 119.600 -0.105 0.000 2.777 68 M HA 0.975 5.455 4.480 0.000 0.000 0.307 68 M C -0.020 176.292 176.300 0.019 0.000 1.228 68 M CA -0.627 54.677 55.300 0.005 0.000 0.871 68 M CB 1.937 34.550 32.600 0.021 0.000 1.721 68 M HN 0.535 nan 8.290 nan 0.000 0.487 69 A N 1.020 123.865 122.820 0.042 0.000 2.366 69 A HA 0.341 4.661 4.320 0.000 0.000 0.249 69 A C 0.760 178.354 177.584 0.017 0.000 1.084 69 A CA -0.472 51.582 52.037 0.028 0.000 0.794 69 A CB 0.220 19.238 19.000 0.031 0.000 1.034 69 A HN 1.008 nan 8.150 nan 0.000 0.491 70 R N -0.009 120.498 120.500 0.012 0.000 2.189 70 R HA -0.023 4.317 4.340 0.000 0.000 0.223 70 R C 0.469 176.774 176.300 0.008 0.000 1.092 70 R CA 1.530 57.634 56.100 0.007 0.000 0.989 70 R CB -0.201 30.102 30.300 0.005 0.000 0.876 70 R HN 0.832 nan 8.270 nan 0.000 0.457 71 R N -1.770 118.737 120.500 0.011 0.000 2.728 71 R HA 0.178 4.518 4.340 0.000 0.000 0.274 71 R C -0.327 175.979 176.300 0.011 0.000 1.032 71 R CA -0.877 55.229 56.100 0.009 0.000 0.866 71 R CB 0.619 30.923 30.300 0.006 0.000 1.263 71 R HN -0.286 nan 8.270 nan 0.000 0.475 72 K N 0.662 121.067 120.400 0.008 0.000 2.063 72 K HA -0.183 4.137 4.320 0.000 0.000 0.208 72 K C 0.702 177.306 176.600 0.008 0.000 1.048 72 K CA 2.415 58.706 56.287 0.007 0.000 0.928 72 K CB -0.001 32.501 32.500 0.003 0.000 0.713 72 K HN 0.602 nan 8.250 nan 0.000 0.442 73 E N 0.523 120.727 120.200 0.007 0.000 2.333 73 E HA -0.130 4.220 4.350 0.000 0.000 0.198 73 E C 0.849 177.456 176.600 0.011 0.000 1.007 73 E CA 0.949 57.353 56.400 0.008 0.000 0.845 73 E CB 0.153 29.857 29.700 0.007 0.000 0.766 73 E HN 0.409 nan 8.360 nan 0.000 0.507 74 E N -0.067 120.141 120.200 0.013 0.000 2.463 74 E HA 0.019 4.369 4.350 0.000 0.000 0.193 74 E C 1.028 177.641 176.600 0.021 0.000 1.041 74 E CA -0.082 56.328 56.400 0.017 0.000 0.879 74 E CB 0.298 30.008 29.700 0.016 0.000 0.997 74 E HN 0.311 nan 8.360 nan 0.000 0.478 75 E N 0.671 120.883 120.200 0.020 0.000 2.046 75 E HA -0.120 4.230 4.350 0.000 0.000 0.190 75 E C 1.898 178.512 176.600 0.024 0.000 0.982 75 E CA 0.693 57.107 56.400 0.023 0.000 0.800 75 E CB 0.119 29.829 29.700 0.016 0.000 0.756 75 E HN 0.243 nan 8.360 nan 0.000 0.449 76 I N 1.653 122.234 120.570 0.019 0.000 2.127 76 I HA -0.214 3.956 4.170 0.000 0.000 0.241 76 I C -0.712 175.419 176.117 0.024 0.000 1.075 76 I CA 1.097 62.408 61.300 0.019 0.000 1.334 76 I CB -1.191 36.818 38.000 0.015 0.000 1.040 76 I HN 0.133 nan 8.210 nan 0.000 0.405 77 P HA -0.184 nan 4.420 nan 0.000 0.217 77 P C 1.897 179.217 177.300 0.034 0.000 1.150 77 P CA 1.305 64.422 63.100 0.028 0.000 0.832 77 P CB -0.091 31.624 31.700 0.026 0.000 0.787 78 L N -1.086 120.158 121.223 0.036 0.000 2.017 78 L HA -0.103 4.237 4.340 0.000 0.000 0.208 78 L C 2.316 179.216 176.870 0.050 0.000 1.073 78 L CA 2.161 57.027 54.840 0.043 0.000 0.745 78 L CB -1.171 40.915 42.059 0.045 0.000 0.894 78 L HN -0.173 nan 8.230 nan 0.000 0.432 79 M N -1.581 118.047 119.600 0.047 0.000 2.388 79 M HA -0.022 4.458 4.480 0.000 0.000 0.265 79 M C 2.051 178.377 176.300 0.044 0.000 1.088 79 M CA 1.343 56.673 55.300 0.051 0.000 1.134 79 M CB -1.292 31.335 32.600 0.044 0.000 1.384 79 M HN 0.271 nan 8.290 nan 0.000 0.447 80 T N 0.956 115.532 114.554 0.036 0.000 2.852 80 T HA 0.098 4.448 4.350 0.000 0.000 0.256 80 T C 2.002 176.719 174.700 0.030 0.000 1.038 80 T CA 0.804 62.921 62.100 0.029 0.000 1.141 80 T CB -0.065 68.817 68.868 0.024 0.000 0.869 80 T HN 0.269 nan 8.240 nan 0.000 0.439 81 L N 1.026 122.271 121.223 0.037 0.000 2.341 81 L HA 0.135 4.475 4.340 0.000 0.000 0.214 81 L C 0.852 177.754 176.870 0.054 0.000 1.115 81 L CA 0.199 55.065 54.840 0.043 0.000 0.820 81 L CB -0.315 41.774 42.059 0.050 0.000 0.944 81 L HN 0.088 nan 8.230 nan 0.000 0.452 82 S N -0.171 115.562 115.700 0.055 0.000 2.516 82 S HA 0.150 4.620 4.470 0.000 0.000 0.282 82 S C -0.101 174.532 174.600 0.056 0.000 1.286 82 S CA -0.413 57.825 58.200 0.064 0.000 1.066 82 S CB 0.476 63.715 63.200 0.065 0.000 0.884 82 S HN 0.198 nan 8.310 nan 0.000 0.491 83 C N 3.738 123.075 119.300 0.061 0.000 2.493 83 C HA 0.494 4.954 4.460 0.000 0.000 0.326 83 C C 0.608 175.633 174.990 0.059 0.000 1.200 83 C CA -1.085 57.957 59.018 0.040 0.000 1.739 83 C CB 0.385 28.125 27.740 0.001 0.000 2.300 83 C HN 0.788 nan 8.230 nan 0.000 0.500 84 I N 2.875 123.475 120.570 0.049 0.000 2.742 84 I HA 0.296 4.466 4.170 0.000 0.000 0.287 84 I C 1.393 177.550 176.117 0.067 0.000 1.186 84 I CA 2.010 63.346 61.300 0.060 0.000 1.417 84 I CB -0.033 37.997 38.000 0.049 0.000 1.377 84 I HN 1.113 nan 8.210 nan 0.000 0.556 85 G N 4.250 113.109 108.800 0.099 0.000 2.232 85 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 85 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 85 G C 0.243 175.277 174.900 0.224 0.000 0.996 85 G CA -0.349 44.821 45.100 0.116 0.000 0.626 85 G HN 0.642 nan 8.290 nan 0.000 0.509 86 N N 1.137 119.955 118.700 0.198 0.000 2.416 86 N HA 0.344 5.084 4.740 0.000 0.000 0.246 86 N C 0.146 175.793 175.510 0.228 0.000 1.260 86 N CA 0.216 53.402 53.050 0.226 0.000 0.897 86 N CB 0.529 39.123 38.487 0.178 0.000 1.110 86 N HN 0.514 nan 8.380 nan 0.000 0.439 87 E N 1.198 121.515 120.200 0.195 0.000 2.354 87 E HA 0.228 4.578 4.350 0.000 0.000 0.269 87 E C -1.285 175.319 176.600 0.006 0.000 1.036 87 E CA -0.497 55.954 56.400 0.085 0.000 0.876 87 E CB 0.738 30.485 29.700 0.077 0.000 1.009 87 E HN 0.141 nan 8.360 nan 0.000 0.416 88 V N 5.841 125.700 119.914 -0.092 0.000 2.638 88 V HA 0.429 4.549 4.120 0.000 0.000 0.306 88 V C -0.354 175.743 176.094 0.005 0.000 1.052 88 V CA -0.705 61.564 62.300 -0.052 0.000 0.885 88 V CB 1.616 33.357 31.823 -0.137 0.000 0.999 88 V HN 0.594 nan 8.190 nan 0.000 0.424 89 I N 3.715 124.324 120.570 0.066 0.000 2.465 89 I HA 0.479 4.649 4.170 0.000 0.000 0.291 89 I C -0.400 175.774 176.117 0.096 0.000 1.014 89 I CA -1.062 60.288 61.300 0.084 0.000 1.093 89 I CB 2.252 40.269 38.000 0.028 0.000 1.267 89 I HN 0.270 nan 8.210 nan 0.000 0.431 90 V N 6.665 126.620 119.914 0.068 0.000 2.488 90 V HA 0.150 4.270 4.120 0.000 0.000 0.277 90 V C 0.870 176.947 176.094 -0.028 0.000 1.046 90 V CA -0.044 62.243 62.300 -0.022 0.000 0.986 90 V CB 1.222 32.939 31.823 -0.178 0.000 0.989 90 V HN 0.708 nan 8.190 nan 0.000 0.475 91 M N 3.399 122.986 119.600 -0.022 0.000 2.313 91 M HA 0.227 4.707 4.480 0.000 0.000 0.273 91 M C 0.489 176.772 176.300 -0.028 0.000 1.049 91 M CA 0.272 55.560 55.300 -0.020 0.000 1.004 91 M CB 0.200 32.795 32.600 -0.007 0.000 1.461 91 M HN 0.836 nan 8.290 nan 0.000 0.514 92 S N -1.555 114.121 115.700 -0.040 0.000 2.688 92 S HA 0.857 5.327 4.470 0.000 0.000 0.275 92 S C 0.159 174.726 174.600 -0.054 0.000 1.175 92 S CA -0.063 58.113 58.200 -0.040 0.000 0.818 92 S CB 1.699 64.880 63.200 -0.031 0.000 1.157 92 S HN 0.561 nan 8.310 nan 0.000 0.482 93 G N 0.991 109.763 108.800 -0.047 0.000 2.750 93 G HA2 -0.149 3.811 3.960 0.000 0.000 0.228 93 G HA3 -0.149 3.811 3.960 0.000 0.000 0.228 93 G C -0.189 174.676 174.900 -0.058 0.000 1.367 93 G CA 0.320 45.389 45.100 -0.052 0.000 0.871 93 G HN 0.798 nan 8.290 nan 0.000 0.560 94 D N 0.175 120.539 120.400 -0.059 0.000 2.310 94 D HA 0.140 4.780 4.640 0.000 0.000 0.212 94 D C 2.304 178.559 176.300 -0.074 0.000 0.965 94 D CA 1.531 55.496 54.000 -0.057 0.000 0.879 94 D CB -0.236 40.535 40.800 -0.049 0.000 0.921 94 D HN 0.920 nan 8.370 nan 0.000 0.510 95 A N 0.427 123.182 122.820 -0.107 0.000 2.379 95 A HA 0.017 4.337 4.320 0.000 0.000 0.236 95 A C 0.989 178.495 177.584 -0.128 0.000 1.272 95 A CA -0.344 51.609 52.037 -0.141 0.000 0.886 95 A CB -0.271 18.590 19.000 -0.233 0.000 0.962 95 A HN -0.028 nan 8.150 nan 0.000 0.504 96 K N 0.221 120.565 120.400 -0.092 0.000 2.530 96 K HA 0.172 4.492 4.320 0.000 0.000 0.280 96 K C 1.242 177.809 176.600 -0.056 0.000 1.004 96 K CA 1.226 57.471 56.287 -0.070 0.000 1.071 96 K CB -0.142 32.328 32.500 -0.049 0.000 0.876 96 K HN 0.816 nan 8.250 nan 0.000 0.487 97 G N 2.171 110.945 108.800 -0.044 0.000 2.241 97 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 97 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 97 G C -0.007 174.879 174.900 -0.023 0.000 0.998 97 G CA 0.249 45.333 45.100 -0.027 0.000 0.621 97 G HN 0.653 nan 8.290 nan 0.000 0.519 98 S N 0.830 116.503 115.700 -0.045 0.000 2.572 98 S HA 0.559 5.029 4.470 0.000 0.000 0.279 98 S C 0.622 175.266 174.600 0.073 0.000 1.341 98 S CA 0.096 58.282 58.200 -0.023 0.000 1.043 98 S CB 0.874 64.003 63.200 -0.120 0.000 0.887 98 S HN 0.566 nan 8.310 nan 0.000 0.516 99 R N 0.553 121.106 120.500 0.090 0.000 2.637 99 R HA 0.722 5.062 4.340 0.000 0.000 0.291 99 R C 0.312 176.548 176.300 -0.106 0.000 0.963 99 R CA -0.618 55.489 56.100 0.013 0.000 0.901 99 R CB 2.020 32.257 30.300 -0.104 0.000 1.160 99 R HN 0.730 nan 8.270 nan 0.000 0.457 100 G N 1.157 109.691 108.800 -0.443 0.000 2.870 100 G HA2 0.680 4.640 3.960 0.000 0.000 0.299 100 G HA3 0.680 4.640 3.960 0.000 0.000 0.299 100 G C -1.601 172.718 174.900 -0.968 0.000 1.324 100 G CA -0.587 43.956 45.100 -0.928 0.000 0.808 100 G HN 0.338 nan 8.290 nan 0.000 0.535 101 F N -0.431 119.371 119.950 -0.247 0.000 2.569 101 F HA 0.469 4.996 4.527 0.000 0.000 0.312 101 F C 0.187 175.926 175.800 -0.101 0.000 1.109 101 F CA -1.002 56.943 58.000 -0.092 0.000 0.919 101 F CB 2.612 41.611 39.000 -0.002 0.000 1.211 101 F HN 0.210 nan 8.300 nan 0.000 0.446 102 V N 1.912 121.911 119.914 0.141 0.000 2.521 102 V HA 0.046 4.166 4.120 0.000 0.000 0.286 102 V C 0.942 177.100 176.094 0.108 0.000 1.034 102 V CA 0.719 63.070 62.300 0.086 0.000 1.045 102 V CB 0.898 32.771 31.823 0.084 0.000 0.974 102 V HN 1.034 nan 8.190 nan 0.000 0.480 103 T N 0.965 115.571 114.554 0.086 0.000 3.014 103 T HA 0.500 4.850 4.350 0.000 0.000 0.250 103 T C 0.693 175.431 174.700 0.063 0.000 1.060 103 T CA 0.463 62.607 62.100 0.073 0.000 1.040 103 T CB 0.561 69.472 68.868 0.071 0.000 0.971 103 T HN 1.134 nan 8.240 nan 0.000 0.497 104 G N 0.743 109.588 108.800 0.074 0.000 2.321 104 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 104 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 104 G C -2.310 172.655 174.900 0.110 0.000 1.287 104 G CA -0.737 44.413 45.100 0.083 0.000 0.846 104 G HN 0.581 nan 8.290 nan 0.000 0.508 105 K N -0.877 119.605 120.400 0.138 0.000 2.568 105 K HA 0.628 4.948 4.320 0.000 0.000 0.273 105 K C -1.929 174.828 176.600 0.261 0.000 0.951 105 K CA -1.046 55.348 56.287 0.178 0.000 0.854 105 K CB 2.338 34.918 32.500 0.133 0.000 1.424 105 K HN 0.758 nan 8.250 nan 0.000 0.427 106 H N 0.665 119.817 119.070 0.136 0.000 2.906 106 H HA 0.328 4.885 4.556 0.000 0.000 0.324 106 H C -0.551 174.817 175.328 0.067 0.000 0.973 106 H CA -0.757 55.374 56.048 0.138 0.000 1.321 106 H CB 1.586 31.427 29.762 0.133 0.000 1.535 106 H HN 0.912 nan 8.280 nan 0.000 0.518 107 G N 1.886 110.740 108.800 0.089 0.000 2.599 107 G HA2 0.417 4.377 3.960 0.000 0.000 0.264 107 G HA3 0.417 4.377 3.960 0.000 0.000 0.264 107 G C 0.729 175.483 174.900 -0.243 0.000 1.200 107 G CA 0.405 45.473 45.100 -0.052 0.000 0.896 107 G HN 1.038 nan 8.290 nan 0.000 0.536 108 G N -0.945 107.753 108.800 -0.171 0.000 4.794 108 G HA2 -0.237 3.723 3.960 0.000 0.000 0.275 108 G HA3 -0.237 3.723 3.960 0.000 0.000 0.275 108 G C 1.633 176.387 174.900 -0.242 0.000 1.648 108 G CA 1.540 46.526 45.100 -0.190 0.000 1.154 108 G HN 1.952 nan 8.290 nan 0.000 0.680 109 V N -1.151 118.520 119.914 -0.405 0.000 2.594 109 V HA 0.139 4.259 4.120 0.000 0.000 0.253 109 V C 1.062 176.947 176.094 -0.349 0.000 1.069 109 V CA 2.006 64.048 62.300 -0.430 0.000 1.082 109 V CB -1.008 30.386 31.823 -0.714 0.000 0.680 109 V HN 1.431 nan 8.190 nan 0.000 0.469 110 N N 0.912 119.427 118.700 -0.309 0.000 2.688 110 N HA -0.171 4.569 4.740 0.000 0.000 0.261 110 N C -0.382 175.194 175.510 0.109 0.000 1.116 110 N CA 1.048 54.051 53.050 -0.079 0.000 0.689 110 N CB -2.074 36.399 38.487 -0.024 0.000 0.882 110 N HN 0.920 nan 8.380 nan 0.000 0.554 111 H N -1.170 117.900 119.070 -0.001 0.000 2.524 111 H HA 0.587 5.143 4.556 0.000 0.000 0.353 111 H C -0.085 175.287 175.328 0.074 0.000 1.136 111 H CA -1.083 54.989 56.048 0.040 0.000 1.193 111 H CB 1.714 31.512 29.762 0.060 0.000 1.558 111 H HN -0.058 nan 8.280 nan 0.000 0.515 112 V N 4.828 124.848 119.914 0.176 0.000 2.472 112 V HA 0.239 4.359 4.120 0.000 0.000 0.290 112 V C -0.107 176.046 176.094 0.098 0.000 1.037 112 V CA -0.654 61.721 62.300 0.124 0.000 0.908 112 V CB 1.553 33.427 31.823 0.084 0.000 0.985 112 V HN 0.482 nan 8.190 nan 0.000 0.454 113 L N 4.987 126.268 121.223 0.096 0.000 2.322 113 L HA 0.740 5.080 4.340 0.000 0.000 0.281 113 L C -0.855 176.038 176.870 0.038 0.000 1.014 113 L CA -0.752 54.133 54.840 0.074 0.000 0.815 113 L CB 1.905 44.023 42.059 0.098 0.000 1.247 113 L HN 0.327 nan 8.230 nan 0.000 0.421 114 V N 0.982 120.896 119.914 0.000 0.000 2.638 114 V HA 0.249 4.369 4.120 0.000 0.000 0.306 114 V C -0.796 175.220 176.094 -0.129 0.000 1.052 114 V CA -0.711 61.524 62.300 -0.108 0.000 0.885 114 V CB 1.874 33.560 31.823 -0.229 0.000 0.999 114 V HN 0.682 nan 8.190 nan 0.000 0.424 115 H N 4.282 123.233 119.070 -0.198 0.000 2.652 115 H HA 0.632 5.189 4.556 0.000 0.000 0.298 115 H C -1.198 173.932 175.328 -0.330 0.000 1.076 115 H CA -0.123 55.853 56.048 -0.119 0.000 1.360 115 H CB 0.458 30.244 29.762 0.040 0.000 1.421 115 H HN 0.428 nan 8.280 nan 0.000 0.464 116 F N 1.846 121.485 119.950 -0.518 0.000 2.541 116 F HA 0.309 4.836 4.527 0.000 0.000 0.331 116 F C 0.737 176.189 175.800 -0.580 0.000 1.057 116 F CA -1.038 56.703 58.000 -0.430 0.000 0.975 116 F CB 1.096 39.952 39.000 -0.240 0.000 1.246 116 F HN 0.539 nan 8.300 nan 0.000 0.484 117 E N 0.267 120.445 120.200 -0.038 0.000 2.408 117 E HA -0.006 4.344 4.350 0.000 0.000 0.259 117 E C 0.832 177.440 176.600 0.013 0.000 1.110 117 E CA -0.023 56.384 56.400 0.011 0.000 0.929 117 E CB 0.587 30.338 29.700 0.084 0.000 0.971 117 E HN 0.669 nan 8.360 nan 0.000 0.438 118 E N 1.379 121.607 120.200 0.047 0.000 2.097 118 E HA -0.297 4.053 4.350 0.000 0.000 0.196 118 E C 1.183 177.809 176.600 0.043 0.000 1.000 118 E CA 1.631 58.063 56.400 0.055 0.000 0.804 118 E CB 0.186 29.931 29.700 0.076 0.000 0.740 118 E HN 0.427 nan 8.360 nan 0.000 0.454 119 E N -0.306 119.914 120.200 0.033 0.000 2.153 119 E HA -0.146 4.204 4.350 0.000 0.000 0.194 119 E C 2.019 178.616 176.600 -0.005 0.000 0.988 119 E CA 0.913 57.324 56.400 0.018 0.000 0.811 119 E CB -0.095 29.614 29.700 0.015 0.000 0.746 119 E HN 0.113 nan 8.360 nan 0.000 0.466 120 V N 0.994 120.893 119.914 -0.024 0.000 2.515 120 V HA -0.201 3.919 4.120 0.000 0.000 0.250 120 V C 2.120 178.152 176.094 -0.102 0.000 1.058 120 V CA 1.223 63.468 62.300 -0.092 0.000 1.064 120 V CB -0.440 31.295 31.823 -0.148 0.000 0.675 120 V HN 0.290 nan 8.190 nan 0.000 0.461 121 L N 0.506 121.708 121.223 -0.035 0.000 2.042 121 L HA -0.127 4.213 4.340 0.000 0.000 0.210 121 L C 2.616 179.553 176.870 0.111 0.000 1.076 121 L CA 1.887 56.733 54.840 0.010 0.000 0.749 121 L CB -1.238 40.872 42.059 0.084 0.000 0.893 121 L HN 0.492 nan 8.230 nan 0.000 0.432 122 G N 0.033 108.892 108.800 0.100 0.000 2.470 122 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 122 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 122 G C 1.567 176.484 174.900 0.028 0.000 1.121 122 G CA 0.383 45.530 45.100 0.077 0.000 0.766 122 G HN 0.398 nan 8.290 nan 0.000 0.553 123 K N -0.477 119.914 120.400 -0.014 0.000 2.367 123 K HA 0.299 4.619 4.320 0.000 0.000 0.194 123 K C 0.466 177.028 176.600 -0.063 0.000 1.027 123 K CA -0.307 55.955 56.287 -0.042 0.000 1.075 123 K CB 0.435 32.896 32.500 -0.065 0.000 0.845 123 K HN 0.230 nan 8.250 nan 0.000 0.529 124 L N 1.369 122.548 121.223 -0.073 0.000 2.436 124 L HA 0.264 4.604 4.340 0.000 0.000 0.265 124 L C -0.191 176.651 176.870 -0.046 0.000 1.168 124 L CA -0.511 54.265 54.840 -0.106 0.000 0.815 124 L CB 0.584 42.542 42.059 -0.168 0.000 1.109 124 L HN 0.042 nan 8.230 nan 0.000 0.462 125 M N 1.721 121.287 119.600 -0.058 0.000 2.386 125 M HA 0.377 4.857 4.480 0.000 0.000 0.293 125 M C -1.016 175.259 176.300 -0.043 0.000 1.120 125 M CA -0.548 54.733 55.300 -0.031 0.000 0.909 125 M CB 1.805 34.388 32.600 -0.028 0.000 1.661 125 M HN 0.113 nan 8.290 nan 0.000 0.452 126 V N 5.420 125.315 119.914 -0.032 0.000 2.644 126 V HA 0.354 4.474 4.120 0.000 0.000 0.305 126 V C 1.350 177.423 176.094 -0.035 0.000 1.053 126 V CA 1.992 64.268 62.300 -0.040 0.000 1.186 126 V CB -0.010 31.796 31.823 -0.029 0.000 0.895 126 V HN 1.211 nan 8.190 nan 0.000 0.490 127 G N 3.679 112.455 108.800 -0.040 0.000 2.232 127 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 127 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 127 G C -0.063 174.817 174.900 -0.034 0.000 0.996 127 G CA -0.012 45.069 45.100 -0.032 0.000 0.626 127 G HN 0.691 nan 8.290 nan 0.000 0.509 128 D N 1.771 122.145 120.400 -0.043 0.000 2.472 128 D HA 0.355 4.995 4.640 0.000 0.000 0.237 128 D C 0.855 177.133 176.300 -0.037 0.000 1.141 128 D CA 0.493 54.465 54.000 -0.048 0.000 0.875 128 D CB 0.590 41.346 40.800 -0.074 0.000 1.192 128 D HN 0.413 nan 8.370 nan 0.000 0.450 129 K N 1.869 122.252 120.400 -0.029 0.000 2.298 129 K HA 0.320 4.640 4.320 0.000 0.000 0.280 129 K C -0.155 176.442 176.600 -0.005 0.000 1.032 129 K CA -0.337 55.941 56.287 -0.015 0.000 0.958 129 K CB 1.127 33.620 32.500 -0.013 0.000 0.978 129 K HN 0.290 nan 8.250 nan 0.000 0.472 130 I N 3.966 124.543 120.570 0.013 0.000 2.498 130 I HA 0.236 4.406 4.170 0.000 0.000 0.290 130 I C -0.868 175.272 176.117 0.037 0.000 1.032 130 I CA -0.943 60.382 61.300 0.042 0.000 1.073 130 I CB 1.521 39.558 38.000 0.063 0.000 1.251 130 I HN 0.451 nan 8.210 nan 0.000 0.426 131 L N 8.007 129.255 121.223 0.043 0.000 2.305 131 L HA 0.607 4.947 4.340 0.000 0.000 0.284 131 L C -0.845 176.049 176.870 0.039 0.000 1.013 131 L CA -0.037 54.823 54.840 0.033 0.000 0.819 131 L CB 1.155 43.228 42.059 0.022 0.000 1.227 131 L HN 0.383 nan 8.230 nan 0.000 0.417 132 I N 4.910 125.504 120.570 0.039 0.000 2.354 132 I HA 0.332 4.503 4.170 0.000 0.000 0.292 132 I C -0.035 176.112 176.117 0.050 0.000 0.989 132 I CA -0.539 60.788 61.300 0.045 0.000 1.188 132 I CB 1.297 39.328 38.000 0.052 0.000 1.342 132 I HN 0.488 nan 8.210 nan 0.000 0.457 133 K N 6.106 126.539 120.400 0.056 0.000 2.150 133 K HA 0.483 4.803 4.320 0.000 0.000 0.261 133 K C -0.132 176.537 176.600 0.115 0.000 1.127 133 K CA -0.326 55.995 56.287 0.057 0.000 0.989 133 K CB 0.718 33.234 32.500 0.028 0.000 1.475 133 K HN 0.684 nan 8.250 nan 0.000 0.391 134 A N 2.586 125.476 122.820 0.117 0.000 2.401 134 A HA 0.366 4.686 4.320 0.000 0.000 0.259 134 A C -1.204 176.541 177.584 0.269 0.000 1.103 134 A CA -0.105 52.027 52.037 0.158 0.000 0.789 134 A CB 0.101 19.166 19.000 0.108 0.000 1.035 134 A HN 0.762 nan 8.150 nan 0.000 0.491 135 W N 1.405 122.713 121.300 0.014 0.000 4.000 135 W HA 0.498 5.158 4.660 0.000 0.000 0.302 135 W C 0.232 176.749 176.519 -0.002 0.000 1.206 135 W CA 0.005 57.354 57.345 0.007 0.000 1.286 135 W CB 0.865 30.333 29.460 0.013 0.000 1.234 135 W HN 1.540 nan 8.180 nan 0.000 0.477 136 G N 2.967 111.623 108.800 -0.240 0.000 3.382 136 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 136 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 136 G C -0.125 174.640 174.900 -0.225 0.000 1.025 136 G CA -0.643 44.230 45.100 -0.379 0.000 0.869 136 G HN 0.271 nan 8.290 nan 0.000 0.458 137 Q N 0.799 120.536 119.800 -0.106 0.000 2.313 137 Q HA 0.477 4.817 4.340 0.000 0.000 0.266 137 Q C 1.169 177.128 176.000 -0.068 0.000 0.989 137 Q CA 1.100 56.857 55.803 -0.078 0.000 0.890 137 Q CB 1.136 29.855 28.738 -0.030 0.000 1.200 137 Q HN 1.435 nan 8.270 nan 0.000 0.396 138 G N 1.603 110.353 108.800 -0.083 0.000 2.211 138 G HA2 -0.245 3.715 3.960 0.000 0.000 0.201 138 G HA3 -0.245 3.715 3.960 0.000 0.000 0.201 138 G C -0.166 174.673 174.900 -0.101 0.000 0.997 138 G CA -0.141 44.919 45.100 -0.067 0.000 0.652 138 G HN 0.479 nan 8.290 nan 0.000 0.500 139 L N 1.457 122.580 121.223 -0.167 0.000 2.525 139 L HA 0.613 4.953 4.340 0.000 0.000 0.278 139 L C 0.298 177.053 176.870 -0.190 0.000 1.218 139 L CA 0.683 55.391 54.840 -0.220 0.000 0.878 139 L CB 0.435 42.284 42.059 -0.349 0.000 1.127 139 L HN 0.230 nan 8.230 nan 0.000 0.492 140 K N 5.202 125.508 120.400 -0.157 0.000 2.464 140 K HA 0.475 4.795 4.320 0.000 0.000 0.253 140 K C -1.434 175.116 176.600 -0.084 0.000 0.933 140 K CA -0.731 55.492 56.287 -0.107 0.000 0.801 140 K CB 1.737 34.201 32.500 -0.059 0.000 1.271 140 K HN 0.505 nan 8.250 nan 0.000 0.430 141 L N 5.166 126.365 121.223 -0.040 0.000 2.295 141 L HA 0.205 4.545 4.340 0.000 0.000 0.288 141 L C 1.295 178.195 176.870 0.051 0.000 1.079 141 L CA -0.262 54.608 54.840 0.050 0.000 0.830 141 L CB 0.264 42.409 42.059 0.144 0.000 1.200 141 L HN 0.617 nan 8.230 nan 0.000 0.438 142 L N 2.032 123.273 121.223 0.030 0.000 2.131 142 L HA -0.144 4.196 4.340 0.000 0.000 0.210 142 L C 1.311 178.156 176.870 -0.042 0.000 1.092 142 L CA 1.098 55.937 54.840 -0.002 0.000 0.759 142 L CB -0.125 41.935 42.059 0.001 0.000 0.903 142 L HN 0.702 nan 8.230 nan 0.000 0.435 143 D N -1.815 118.531 120.400 -0.089 0.000 2.339 143 D HA 0.021 4.661 4.640 0.000 0.000 0.217 143 D C 0.483 176.430 176.300 -0.588 0.000 1.050 143 D CA 0.620 54.434 54.000 -0.310 0.000 0.856 143 D CB 0.239 40.819 40.800 -0.367 0.000 0.922 143 D HN 0.395 nan 8.370 nan 0.000 0.518 144 H N -0.141 118.937 119.070 0.013 0.000 2.616 144 H HA 0.145 4.701 4.556 0.000 0.000 0.229 144 H C -1.709 173.618 175.328 -0.001 0.000 1.418 144 H CA -1.068 54.986 56.048 0.010 0.000 1.248 144 H CB 1.273 31.048 29.762 0.021 0.000 1.822 144 H HN 0.009 nan 8.280 nan 0.000 0.522 145 P HA -0.136 nan 4.420 nan 0.000 0.220 145 P C 0.691 178.010 177.300 0.033 0.000 1.144 145 P CA 1.110 64.227 63.100 0.028 0.000 0.800 145 P CB 0.503 32.207 31.700 0.008 0.000 0.772 146 D N -0.789 119.639 120.400 0.047 0.000 2.339 146 D HA 0.066 4.706 4.640 0.000 0.000 0.217 146 D C 0.191 176.505 176.300 0.022 0.000 1.050 146 D CA 0.232 54.251 54.000 0.031 0.000 0.856 146 D CB 0.396 41.214 40.800 0.031 0.000 0.922 146 D HN 0.061 nan 8.370 nan 0.000 0.518 147 V N 2.758 122.693 119.914 0.035 0.000 2.311 147 V HA 0.131 4.251 4.120 0.000 0.000 0.275 147 V C 0.255 176.336 176.094 -0.022 0.000 1.022 147 V CA -0.783 61.522 62.300 0.010 0.000 0.830 147 V CB 1.372 33.208 31.823 0.022 0.000 1.012 147 V HN -0.167 nan 8.190 nan 0.000 0.452 148 K N 4.244 124.611 120.400 -0.055 0.000 2.205 148 K HA 0.607 4.927 4.320 0.000 0.000 0.279 148 K C -0.264 176.272 176.600 -0.107 0.000 1.027 148 K CA -0.304 55.925 56.287 -0.096 0.000 0.932 148 K CB 2.074 34.489 32.500 -0.142 0.000 1.032 148 K HN 0.558 nan 8.250 nan 0.000 0.466 149 V N -0.191 119.631 119.914 -0.154 0.000 2.864 149 V HA 0.804 4.924 4.120 0.000 0.000 0.314 149 V C -0.357 175.619 176.094 -0.196 0.000 1.073 149 V CA -1.085 61.095 62.300 -0.200 0.000 0.956 149 V CB 1.721 33.309 31.823 -0.391 0.000 1.023 149 V HN 0.940 nan 8.190 nan 0.000 0.435 150 M N 1.169 120.669 119.600 -0.167 0.000 2.790 150 M HA 0.626 5.106 4.480 0.000 0.000 0.272 150 M C -0.461 175.782 176.300 -0.096 0.000 1.168 150 M CA -0.569 54.652 55.300 -0.132 0.000 0.829 150 M CB 1.958 34.497 32.600 -0.102 0.000 1.675 150 M HN 0.640 nan 8.290 nan 0.000 0.505 151 N N -0.015 118.641 118.700 -0.074 0.000 2.800 151 N HA -0.144 4.596 4.740 0.000 0.000 0.250 151 N C -1.102 174.391 175.510 -0.029 0.000 1.078 151 N CA 1.427 54.459 53.050 -0.031 0.000 0.804 151 N CB -1.167 37.319 38.487 -0.001 0.000 1.135 151 N HN 0.797 nan 8.380 nan 0.000 0.565 152 I N 0.198 120.721 120.570 -0.078 0.000 2.571 152 I HA 0.146 4.316 4.170 0.000 0.000 0.289 152 I C -0.530 175.502 176.117 -0.142 0.000 1.115 152 I CA -0.725 60.539 61.300 -0.061 0.000 1.045 152 I CB 1.557 39.559 38.000 0.004 0.000 1.238 152 I HN -0.089 nan 8.210 nan 0.000 0.424 153 D N 8.942 129.291 120.400 -0.085 0.000 2.487 153 D HA 0.053 4.693 4.640 0.000 0.000 0.243 153 D C -1.846 174.314 176.300 -0.233 0.000 1.154 153 D CA -1.056 52.856 54.000 -0.146 0.000 0.876 153 D CB 1.811 42.638 40.800 0.046 0.000 1.161 153 D HN 0.289 nan 8.370 nan 0.000 0.478 154 P HA -0.117 nan 4.420 nan 0.000 0.218 154 P C 0.675 177.888 177.300 -0.146 0.000 1.148 154 P CA 0.853 63.697 63.100 -0.426 0.000 0.822 154 P CB 0.330 31.567 31.700 -0.772 0.000 0.784 155 D N -0.809 119.555 120.400 -0.060 0.000 2.117 155 D HA -0.117 4.523 4.640 0.000 0.000 0.198 155 D C 1.880 178.179 176.300 -0.001 0.000 0.982 155 D CA 0.832 54.861 54.000 0.049 0.000 0.828 155 D CB -0.879 40.026 40.800 0.175 0.000 0.967 155 D HN 0.059 nan 8.370 nan 0.000 0.464 156 L N 0.254 121.477 121.223 0.001 0.000 2.083 156 L HA -0.109 4.231 4.340 0.000 0.000 0.209 156 L C 2.038 178.869 176.870 -0.065 0.000 1.083 156 L CA 1.226 56.041 54.840 -0.042 0.000 0.752 156 L CB -0.755 41.297 42.059 -0.011 0.000 0.899 156 L HN -0.086 nan 8.230 nan 0.000 0.433 157 F N 0.870 120.722 119.950 -0.163 0.000 2.126 157 F HA -0.230 4.297 4.527 0.000 0.000 0.299 157 F C 2.285 177.984 175.800 -0.170 0.000 1.096 157 F CA 2.020 59.922 58.000 -0.163 0.000 1.255 157 F CB -0.235 38.661 39.000 -0.173 0.000 0.997 157 F HN 0.254 nan 8.300 nan 0.000 0.479 158 E N -0.242 119.866 120.200 -0.154 0.000 2.338 158 E HA -0.165 4.185 4.350 0.000 0.000 0.197 158 E C 1.557 178.004 176.600 -0.255 0.000 1.007 158 E CA 0.864 57.140 56.400 -0.206 0.000 0.849 158 E CB -0.103 29.514 29.700 -0.138 0.000 0.774 158 E HN 0.483 nan 8.360 nan 0.000 0.506 159 K N 0.186 120.380 120.400 -0.344 0.000 2.374 159 K HA 0.135 4.455 4.320 0.000 0.000 0.196 159 K C 1.326 177.443 176.600 -0.805 0.000 1.023 159 K CA 0.020 55.992 56.287 -0.526 0.000 1.103 159 K CB 0.449 32.601 32.500 -0.581 0.000 0.848 159 K HN 0.119 nan 8.250 nan 0.000 0.528 160 L N 0.305 121.175 121.223 -0.589 0.000 2.599 160 L HA 0.077 4.417 4.340 0.000 0.000 0.230 160 L C 0.986 177.676 176.870 -0.299 0.000 1.141 160 L CA 0.423 54.987 54.840 -0.461 0.000 0.877 160 L CB -0.342 41.504 42.059 -0.355 0.000 1.009 160 L HN 0.410 nan 8.230 nan 0.000 0.447 161 G N 1.043 109.670 108.800 -0.287 0.000 2.147 161 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 161 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 161 G C 0.158 174.967 174.900 -0.151 0.000 1.005 161 G CA -0.238 44.760 45.100 -0.169 0.000 0.713 161 G HN 0.300 nan 8.290 nan 0.000 0.515 162 I N 0.337 120.774 120.570 -0.223 0.000 2.474 162 I HA 0.362 4.532 4.170 0.000 0.000 0.287 162 I C 0.613 176.658 176.117 -0.120 0.000 1.048 162 I CA 0.079 61.267 61.300 -0.187 0.000 1.383 162 I CB 1.123 38.926 38.000 -0.328 0.000 1.412 162 I HN 0.183 nan 8.210 nan 0.000 0.531 163 Q N 5.647 125.418 119.800 -0.048 0.000 2.337 163 Q HA 0.299 4.639 4.340 0.000 0.000 0.270 163 Q C -1.031 174.984 176.000 0.025 0.000 1.043 163 Q CA -0.856 54.928 55.803 -0.032 0.000 0.794 163 Q CB 2.545 31.239 28.738 -0.074 0.000 1.281 163 Q HN 0.572 nan 8.270 nan 0.000 0.446 164 E N 1.998 122.216 120.200 0.029 0.000 2.313 164 E HA 0.388 4.738 4.350 0.000 0.000 0.276 164 E C -0.884 175.763 176.600 0.079 0.000 1.031 164 E CA -0.614 55.833 56.400 0.078 0.000 0.857 164 E CB 1.253 31.045 29.700 0.152 0.000 1.040 164 E HN 0.286 nan 8.360 nan 0.000 0.408 165 K N 3.145 123.623 120.400 0.130 0.000 2.695 165 K HA 0.138 4.458 4.320 0.000 0.000 0.255 165 K C -1.156 175.520 176.600 0.128 0.000 1.016 165 K CA -0.566 55.768 56.287 0.079 0.000 0.928 165 K CB 0.530 33.002 32.500 -0.048 0.000 1.235 165 K HN 0.606 nan 8.250 nan 0.000 0.467 166 N N 2.855 121.612 118.700 0.095 0.000 2.780 166 N HA -0.151 4.589 4.740 0.000 0.000 0.247 166 N C 0.344 175.916 175.510 0.102 0.000 1.076 166 N CA 1.471 54.571 53.050 0.083 0.000 0.688 166 N CB -1.340 37.190 38.487 0.072 0.000 0.957 166 N HN 1.110 nan 8.380 nan 0.000 0.551 167 G N -0.993 107.892 108.800 0.141 0.000 2.187 167 G HA2 -0.368 3.592 3.960 0.000 0.000 0.261 167 G HA3 -0.368 3.592 3.960 0.000 0.000 0.261 167 G C 0.006 175.028 174.900 0.203 0.000 1.000 167 G CA 1.243 46.457 45.100 0.190 0.000 0.718 167 G HN 0.594 nan 8.290 nan 0.000 0.519 168 K N -0.638 119.853 120.400 0.151 0.000 2.318 168 K HA 0.716 5.036 4.320 0.000 0.000 0.249 168 K C -0.153 176.453 176.600 0.009 0.000 0.942 168 K CA -0.986 55.330 56.287 0.047 0.000 0.808 168 K CB 2.026 34.533 32.500 0.011 0.000 1.189 168 K HN 0.137 nan 8.250 nan 0.000 0.428 169 I N 2.926 123.428 120.570 -0.114 0.000 2.355 169 I HA 0.208 4.378 4.170 0.000 0.000 0.288 169 I C -0.133 175.908 176.117 -0.126 0.000 0.999 169 I CA -0.702 60.532 61.300 -0.109 0.000 1.163 169 I CB 0.850 38.731 38.000 -0.199 0.000 1.316 169 I HN 0.400 nan 8.210 nan 0.000 0.454 170 H N 5.897 124.921 119.070 -0.078 0.000 2.562 170 H HA 0.423 4.979 4.556 0.000 0.000 0.314 170 H C -0.778 174.504 175.328 -0.076 0.000 1.079 170 H CA -0.520 55.490 56.048 -0.062 0.000 1.349 170 H CB 2.062 31.793 29.762 -0.051 0.000 1.432 170 H HN 0.239 nan 8.280 nan 0.000 0.479 171 V N 6.153 126.065 119.914 -0.003 0.000 2.443 171 V HA 0.191 4.311 4.120 0.000 0.000 0.293 171 V C -2.300 173.781 176.094 -0.021 0.000 1.021 171 V CA -1.998 60.283 62.300 -0.032 0.000 0.848 171 V CB 1.663 33.457 31.823 -0.048 0.000 0.998 171 V HN 0.633 nan 8.190 nan 0.000 0.424 172 P HA 0.326 nan 4.420 nan 0.000 0.271 172 P C -0.679 176.613 177.300 -0.012 0.000 1.220 172 P CA 0.066 63.160 63.100 -0.010 0.000 0.768 172 P CB 1.081 32.778 31.700 -0.006 0.000 0.848 173 V N 0.911 120.819 119.914 -0.011 0.000 3.049 173 V HA 0.420 4.540 4.120 0.000 0.000 0.309 173 V C 0.863 176.949 176.094 -0.013 0.000 1.148 173 V CA -0.716 61.576 62.300 -0.013 0.000 0.990 173 V CB 1.738 33.548 31.823 -0.021 0.000 1.039 173 V HN 0.316 nan 8.190 nan 0.000 0.430 174 V N -0.976 118.930 119.914 -0.014 0.000 3.406 174 V HA 0.797 4.917 4.120 0.000 0.000 0.263 174 V C 0.725 176.806 176.094 -0.021 0.000 1.172 174 V CA 0.984 63.275 62.300 -0.015 0.000 1.140 174 V CB -0.510 31.305 31.823 -0.013 0.000 0.784 174 V HN 2.249 nan 8.190 nan 0.000 0.467 175 A N -0.260 122.544 122.820 -0.027 0.000 2.590 175 A HA 0.677 4.997 4.320 0.000 0.000 0.294 175 A C -1.087 176.471 177.584 -0.043 0.000 1.046 175 A CA -0.909 51.108 52.037 -0.035 0.000 0.684 175 A CB 1.142 20.119 19.000 -0.037 0.000 1.279 175 A HN 0.269 nan 8.150 nan 0.000 0.415 176 K N 1.458 121.829 120.400 -0.048 0.000 2.358 176 K HA 0.645 4.965 4.320 0.000 0.000 0.260 176 K C -1.257 175.295 176.600 -0.079 0.000 0.956 176 K CA -0.191 56.062 56.287 -0.057 0.000 0.834 176 K CB 1.873 34.346 32.500 -0.045 0.000 1.102 176 K HN 0.568 nan 8.250 nan 0.000 0.431 177 I N 4.962 125.468 120.570 -0.106 0.000 2.339 177 I HA 0.268 4.438 4.170 0.000 0.000 0.290 177 I C -2.229 173.772 176.117 -0.193 0.000 0.994 177 I CA -2.616 58.593 61.300 -0.152 0.000 1.191 177 I CB 1.469 39.366 38.000 -0.170 0.000 1.343 177 I HN 0.265 nan 8.210 nan 0.000 0.458 178 P HA 0.071 nan 4.420 nan 0.000 0.271 178 P C 0.515 177.611 177.300 -0.340 0.000 1.218 178 P CA -0.129 62.809 63.100 -0.269 0.000 0.780 178 P CB 0.952 32.396 31.700 -0.426 0.000 0.901 179 A N 3.302 126.006 122.820 -0.193 0.000 1.940 179 A HA -0.271 4.049 4.320 0.000 0.000 0.221 179 A C 1.866 179.402 177.584 -0.080 0.000 1.190 179 A CA 2.131 54.065 52.037 -0.172 0.000 0.647 179 A CB -1.869 17.307 19.000 0.294 0.000 0.821 179 A HN 0.808 nan 8.150 nan 0.000 0.457 180 H N -2.623 116.447 119.070 0.001 0.000 2.546 180 H HA 0.095 4.651 4.556 0.000 0.000 0.277 180 H C 1.205 176.531 175.328 -0.004 0.000 1.004 180 H CA 1.128 57.180 56.048 0.006 0.000 1.231 180 H CB -0.391 29.366 29.762 -0.009 0.000 1.382 180 H HN 0.380 nan 8.280 nan 0.000 0.580 181 M N 0.741 120.160 119.600 -0.301 0.000 2.495 181 M HA 0.179 4.659 4.480 0.000 0.000 0.237 181 M C 0.085 176.313 176.300 -0.119 0.000 1.131 181 M CA 0.094 55.286 55.300 -0.179 0.000 1.032 181 M CB -0.020 32.426 32.600 -0.257 0.000 1.513 181 M HN 0.145 nan 8.290 nan 0.000 0.488 182 M N -0.480 119.062 119.600 -0.097 0.000 2.277 182 M HA 0.507 4.987 4.480 0.000 0.000 0.350 182 M C 0.977 177.325 176.300 0.081 0.000 1.180 182 M CA -0.108 55.161 55.300 -0.052 0.000 1.103 182 M CB 0.942 33.539 32.600 -0.005 0.000 1.577 182 M HN 0.182 nan 8.290 nan 0.000 0.459 183 G N 0.502 109.344 108.800 0.070 0.000 3.324 183 G HA2 0.194 4.154 3.960 0.000 0.000 0.188 183 G HA3 0.194 4.154 3.960 0.000 0.000 0.188 183 G C -0.579 174.375 174.900 0.091 0.000 1.384 183 G CA -0.246 44.897 45.100 0.071 0.000 0.841 183 G HN 0.614 nan 8.290 nan 0.000 0.758 184 S N 0.308 115.982 115.700 -0.042 0.000 2.593 184 S HA 0.382 4.852 4.470 0.000 0.000 0.300 184 S C 1.406 176.089 174.600 0.139 0.000 1.267 184 S CA 1.699 59.863 58.200 -0.059 0.000 1.065 184 S CB -0.070 62.913 63.200 -0.361 0.000 0.807 184 S HN 2.232 nan 8.310 nan 0.000 0.499 185 G N 4.084 112.964 108.800 0.133 0.000 2.259 185 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 185 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 185 G C 0.241 175.175 174.900 0.057 0.000 1.001 185 G CA -0.139 45.052 45.100 0.151 0.000 0.627 185 G HN 0.788 nan 8.290 nan 0.000 0.501 186 I N 1.853 122.483 120.570 0.101 0.000 2.821 186 I HA 0.282 4.452 4.170 0.000 0.000 0.294 186 I C 1.756 177.846 176.117 -0.045 0.000 1.210 186 I CA 2.179 63.467 61.300 -0.020 0.000 1.430 186 I CB 0.347 38.396 38.000 0.081 0.000 1.356 186 I HN 1.164 nan 8.210 nan 0.000 0.563 187 G N 4.090 112.829 108.800 -0.101 0.000 2.176 187 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 187 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 187 G C 0.433 175.304 174.900 -0.048 0.000 0.986 187 G CA -0.137 44.927 45.100 -0.061 0.000 0.643 187 G HN 1.032 nan 8.290 nan 0.000 0.522 188 A N 0.591 123.376 122.820 -0.058 0.000 2.555 188 A HA 0.605 4.925 4.320 0.000 0.000 0.233 188 A C 1.748 179.309 177.584 -0.039 0.000 1.060 188 A CA 1.336 53.350 52.037 -0.037 0.000 0.759 188 A CB 0.225 19.206 19.000 -0.030 0.000 0.995 188 A HN 1.114 nan 8.150 nan 0.000 0.506 189 S N 0.347 116.037 115.700 -0.016 0.000 2.382 189 S HA -0.008 4.462 4.470 0.000 0.000 0.228 189 S C 1.001 175.604 174.600 0.004 0.000 1.027 189 S CA 1.518 59.716 58.200 -0.004 0.000 0.991 189 S CB -0.138 63.065 63.200 0.004 0.000 0.823 189 S HN 0.926 nan 8.310 nan 0.000 0.469 190 S N 0.183 115.880 115.700 -0.005 0.000 2.619 190 S HA 0.356 4.826 4.470 0.000 0.000 0.280 190 S C 0.761 175.345 174.600 -0.025 0.000 1.150 190 S CA -0.471 57.728 58.200 -0.002 0.000 0.978 190 S CB 1.503 64.712 63.200 0.015 0.000 1.041 190 S HN 0.267 nan 8.310 nan 0.000 0.485 191 S N 3.643 119.313 115.700 -0.051 0.000 2.500 191 S HA -0.021 4.449 4.470 0.000 0.000 0.239 191 S C 1.725 176.313 174.600 -0.021 0.000 0.989 191 S CA 0.705 58.873 58.200 -0.053 0.000 0.951 191 S CB -0.357 62.793 63.200 -0.083 0.000 0.759 191 S HN 0.909 nan 8.310 nan 0.000 0.523 192 A N 1.635 124.443 122.820 -0.019 0.000 2.119 192 A HA 0.158 4.478 4.320 0.000 0.000 0.217 192 A C 2.109 179.702 177.584 0.015 0.000 1.153 192 A CA 1.048 53.081 52.037 -0.007 0.000 0.692 192 A CB -0.413 18.581 19.000 -0.011 0.000 0.799 192 A HN 0.780 nan 8.150 nan 0.000 0.458 193 S N -3.052 112.661 115.700 0.022 0.000 2.780 193 S HA 0.377 4.847 4.470 0.000 0.000 0.248 193 S C 0.224 174.853 174.600 0.048 0.000 1.036 193 S CA 0.387 58.607 58.200 0.033 0.000 1.061 193 S CB 0.072 63.286 63.200 0.024 0.000 1.037 193 S HN 0.338 nan 8.310 nan 0.000 0.584 194 T N 2.117 116.708 114.554 0.061 0.000 2.792 194 T HA 0.470 4.820 4.350 0.000 0.000 0.303 194 T C -2.344 172.444 174.700 0.146 0.000 1.310 194 T CA -0.561 61.598 62.100 0.099 0.000 1.007 194 T CB 1.662 70.578 68.868 0.081 0.000 1.335 194 T HN 0.345 nan 8.240 nan 0.000 0.504 195 D N 0.707 121.238 120.400 0.219 0.000 2.440 195 D HA 0.522 5.162 4.640 0.000 0.000 0.258 195 D C -0.737 175.779 176.300 0.360 0.000 1.092 195 D CA -0.288 53.872 54.000 0.266 0.000 1.016 195 D CB 0.884 41.829 40.800 0.241 0.000 1.141 195 D HN 0.586 nan 8.370 nan 0.000 0.552 196 Y N -2.457 117.898 120.300 0.092 0.000 2.638 196 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 196 Y C -1.493 174.439 175.900 0.054 0.000 1.084 196 Y CA -1.698 56.458 58.100 0.094 0.000 1.068 196 Y CB 0.533 39.043 38.460 0.083 0.000 1.294 196 Y HN 0.045 nan 8.280 nan 0.000 0.480 197 D N 1.606 122.032 120.400 0.044 0.000 2.198 197 D HA 0.386 5.026 4.640 0.000 0.000 0.245 197 D C -0.399 175.793 176.300 -0.180 0.000 1.079 197 D CA -0.071 53.886 54.000 -0.071 0.000 0.854 197 D CB 1.603 42.428 40.800 0.041 0.000 1.148 197 D HN 0.601 nan 8.370 nan 0.000 0.456 198 I N 2.396 122.847 120.570 -0.197 0.000 2.436 198 I HA 0.045 4.215 4.170 0.000 0.000 0.289 198 I C 1.153 177.233 176.117 -0.062 0.000 1.083 198 I CA -0.123 61.086 61.300 -0.153 0.000 1.372 198 I CB 0.409 38.333 38.000 -0.126 0.000 1.408 198 I HN 0.280 nan 8.210 nan 0.000 0.516 199 M N 5.694 125.273 119.600 -0.035 0.000 3.242 199 M HA 0.549 5.029 4.480 0.000 0.000 0.250 199 M C -0.027 176.302 176.300 0.050 0.000 1.239 199 M CA -0.251 55.061 55.300 0.020 0.000 1.205 199 M CB 0.104 32.720 32.600 0.026 0.000 1.189 199 M HN 0.453 nan 8.290 nan 0.000 0.531 200 A N 0.537 123.401 122.820 0.074 0.000 2.289 200 A HA 0.605 4.925 4.320 0.000 0.000 0.298 200 A C 0.921 178.616 177.584 0.186 0.000 1.208 200 A CA -0.742 51.352 52.037 0.096 0.000 0.845 200 A CB 0.566 19.608 19.000 0.070 0.000 1.125 200 A HN 0.649 nan 8.150 nan 0.000 0.517 201 S N 2.344 118.121 115.700 0.129 0.000 2.428 201 S HA -0.009 4.461 4.470 0.000 0.000 0.230 201 S C 0.682 175.385 174.600 0.172 0.000 1.014 201 S CA 0.628 58.931 58.200 0.172 0.000 0.957 201 S CB -0.172 63.085 63.200 0.094 0.000 0.784 201 S HN 0.780 nan 8.310 nan 0.000 0.499 202 N N 0.575 119.236 118.700 -0.065 0.000 2.242 202 N HA 0.269 5.009 4.740 0.000 0.000 0.292 202 N C -2.647 172.517 175.510 -0.577 0.000 1.125 202 N CA -1.562 51.264 53.050 -0.373 0.000 0.783 202 N CB 2.222 40.595 38.487 -0.190 0.000 1.558 202 N HN -0.120 nan 8.380 nan 0.000 0.472 203 P HA -0.103 nan 4.420 nan 0.000 0.218 203 P C 0.578 177.720 177.300 -0.263 0.000 1.148 203 P CA 1.442 64.204 63.100 -0.564 0.000 0.822 203 P CB 0.533 31.937 31.700 -0.493 0.000 0.784 204 E N 0.129 120.195 120.200 -0.223 0.000 2.153 204 E HA -0.164 4.186 4.350 0.000 0.000 0.194 204 E C 1.631 178.173 176.600 -0.098 0.000 0.988 204 E CA 1.089 57.411 56.400 -0.131 0.000 0.811 204 E CB -0.923 28.712 29.700 -0.109 0.000 0.746 204 E HN 0.297 nan 8.360 nan 0.000 0.466 205 D N -0.064 120.274 120.400 -0.104 0.000 2.311 205 D HA -0.127 4.513 4.640 0.000 0.000 0.212 205 D C 1.168 177.436 176.300 -0.054 0.000 0.972 205 D CA 0.854 54.819 54.000 -0.059 0.000 0.887 205 D CB 0.100 40.874 40.800 -0.045 0.000 0.915 205 D HN 0.274 nan 8.370 nan 0.000 0.497 206 L N -1.079 120.098 121.223 -0.076 0.000 2.693 206 L HA 0.273 4.613 4.340 0.000 0.000 0.235 206 L C 1.259 178.094 176.870 -0.059 0.000 1.127 206 L CA 0.031 54.831 54.840 -0.067 0.000 0.914 206 L CB 0.337 42.357 42.059 -0.066 0.000 1.193 206 L HN -0.027 nan 8.230 nan 0.000 0.502 207 G N 1.501 110.265 108.800 -0.060 0.000 2.176 207 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 207 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 207 G C 0.042 174.911 174.900 -0.052 0.000 1.024 207 G CA 0.332 45.402 45.100 -0.050 0.000 0.755 207 G HN 0.295 nan 8.290 nan 0.000 0.507 208 V N -4.530 115.344 119.914 -0.067 0.000 3.040 208 V HA 0.935 5.055 4.120 0.000 0.000 0.312 208 V C 1.081 177.128 176.094 -0.079 0.000 1.115 208 V CA -0.159 62.105 62.300 -0.061 0.000 0.998 208 V CB 1.191 32.984 31.823 -0.050 0.000 1.042 208 V HN 1.297 nan 8.190 nan 0.000 0.433 209 A N 0.950 123.732 122.820 -0.064 0.000 1.930 209 A HA 0.161 4.481 4.320 0.000 0.000 0.217 209 A C 0.778 178.313 177.584 -0.081 0.000 1.175 209 A CA 2.062 54.057 52.037 -0.070 0.000 0.627 209 A CB -0.503 18.468 19.000 -0.049 0.000 0.815 209 A HN 1.073 nan 8.150 nan 0.000 0.443 210 D N -2.967 117.398 120.400 -0.058 0.000 2.602 210 D HA 0.547 5.187 4.640 0.000 0.000 0.236 210 D C -1.771 174.538 176.300 0.016 0.000 1.209 210 D CA -0.395 53.590 54.000 -0.026 0.000 0.831 210 D CB 1.513 42.312 40.800 -0.002 0.000 1.478 210 D HN 0.017 nan 8.370 nan 0.000 0.438 211 L N 1.576 122.865 121.223 0.111 0.000 2.409 211 L HA 0.551 4.891 4.340 0.000 0.000 0.272 211 L C -1.039 175.914 176.870 0.139 0.000 0.980 211 L CA -0.324 54.596 54.840 0.134 0.000 0.826 211 L CB 1.510 43.699 42.059 0.216 0.000 1.268 211 L HN 0.318 nan 8.230 nan 0.000 0.407 212 K N 4.733 125.175 120.400 0.071 0.000 2.203 212 K HA 0.575 4.895 4.320 0.000 0.000 0.251 212 K C -0.998 175.620 176.600 0.031 0.000 0.944 212 K CA -0.890 55.434 56.287 0.062 0.000 0.829 212 K CB 1.762 34.285 32.500 0.038 0.000 1.125 212 K HN 0.512 nan 8.250 nan 0.000 0.430 213 L N 1.576 122.822 121.223 0.039 0.000 2.540 213 L HA -0.017 4.323 4.340 0.000 0.000 0.276 213 L C 1.342 178.211 176.870 -0.001 0.000 1.212 213 L CA 0.964 55.811 54.840 0.011 0.000 0.893 213 L CB -0.119 41.958 42.059 0.029 0.000 1.138 213 L HN 1.120 nan 8.230 nan 0.000 0.491 214 G N 1.505 110.298 108.800 -0.013 0.000 2.195 214 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 214 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 214 G C 0.092 174.983 174.900 -0.014 0.000 0.984 214 G CA -0.240 44.849 45.100 -0.018 0.000 0.633 214 G HN 0.612 nan 8.290 nan 0.000 0.525 215 D N 0.465 120.857 120.400 -0.013 0.000 2.414 215 D HA 0.436 5.076 4.640 0.000 0.000 0.242 215 D C 0.940 177.235 176.300 -0.008 0.000 1.129 215 D CA 0.207 54.201 54.000 -0.010 0.000 0.885 215 D CB 0.718 41.514 40.800 -0.007 0.000 1.198 215 D HN 0.357 nan 8.370 nan 0.000 0.437 216 I N 2.107 122.677 120.570 -0.001 0.000 2.342 216 I HA 0.226 4.396 4.170 0.000 0.000 0.291 216 I C 0.208 176.317 176.117 -0.014 0.000 1.010 216 I CA -0.592 60.708 61.300 -0.001 0.000 1.308 216 I CB 1.004 39.010 38.000 0.009 0.000 1.400 216 I HN 0.065 nan 8.210 nan 0.000 0.488 217 V N 2.909 122.810 119.914 -0.022 0.000 3.040 217 V HA 0.949 5.069 4.120 0.000 0.000 0.312 217 V C -0.304 175.770 176.094 -0.035 0.000 1.115 217 V CA -0.874 61.405 62.300 -0.035 0.000 0.998 217 V CB 1.703 33.494 31.823 -0.053 0.000 1.042 217 V HN 0.738 nan 8.190 nan 0.000 0.433 218 A N 2.737 125.532 122.820 -0.042 0.000 2.312 218 A HA 0.898 5.218 4.320 0.000 0.000 0.326 218 A C -0.557 176.988 177.584 -0.064 0.000 1.172 218 A CA -0.705 51.307 52.037 -0.041 0.000 0.821 218 A CB 0.680 19.657 19.000 -0.039 0.000 1.166 218 A HN 0.898 nan 8.150 nan 0.000 0.493 219 I N 2.234 122.770 120.570 -0.057 0.000 2.354 219 I HA 0.182 4.352 4.170 0.000 0.000 0.286 219 I C 0.035 176.110 176.117 -0.070 0.000 1.007 219 I CA -0.120 61.120 61.300 -0.098 0.000 1.167 219 I CB 1.592 39.543 38.000 -0.082 0.000 1.320 219 I HN 0.708 nan 8.210 nan 0.000 0.458 220 Q N 5.359 125.101 119.800 -0.095 0.000 2.314 220 Q HA 0.121 4.461 4.340 0.000 0.000 0.258 220 Q C -0.335 175.652 176.000 -0.022 0.000 0.954 220 Q CA -0.134 55.640 55.803 -0.049 0.000 0.890 220 Q CB 0.688 29.402 28.738 -0.039 0.000 1.210 220 Q HN 0.531 nan 8.270 nan 0.000 0.410 221 D N 0.828 121.226 120.400 -0.003 0.000 2.981 221 D HA -0.185 4.455 4.640 0.000 0.000 0.223 221 D C -0.805 175.557 176.300 0.104 0.000 1.151 221 D CA 1.136 55.110 54.000 -0.043 0.000 0.827 221 D CB -1.297 39.478 40.800 -0.041 0.000 1.101 221 D HN 0.618 nan 8.370 nan 0.000 0.426 222 H N 0.199 119.260 119.070 -0.016 0.000 2.547 222 H HA 0.366 4.922 4.556 0.000 0.000 0.342 222 H C -0.438 174.892 175.328 0.004 0.000 1.048 222 H CA -0.850 55.220 56.048 0.038 0.000 1.204 222 H CB 1.623 31.482 29.762 0.161 0.000 1.493 222 H HN -0.070 nan 8.280 nan 0.000 0.511 223 D N 1.710 122.130 120.400 0.034 0.000 2.210 223 D HA 0.094 4.734 4.640 0.000 0.000 0.249 223 D C 0.027 176.308 176.300 -0.032 0.000 1.078 223 D CA -0.338 53.658 54.000 -0.006 0.000 0.875 223 D CB 0.828 41.611 40.800 -0.030 0.000 1.175 223 D HN 0.477 nan 8.370 nan 0.000 0.440 224 N N 2.255 120.929 118.700 -0.043 0.000 2.517 224 N HA 0.057 4.797 4.740 0.000 0.000 0.285 224 N C 0.177 175.594 175.510 -0.154 0.000 1.528 224 N CA -0.055 52.942 53.050 -0.089 0.000 0.892 224 N CB 1.062 39.527 38.487 -0.037 0.000 1.356 224 N HN 0.222 nan 8.380 nan 0.000 0.495 225 S N -0.185 115.393 115.700 -0.202 0.000 2.383 225 S HA 0.005 4.475 4.470 0.000 0.000 0.227 225 S C 0.751 174.830 174.600 -0.869 0.000 1.026 225 S CA 1.264 59.179 58.200 -0.474 0.000 0.981 225 S CB 0.182 63.113 63.200 -0.448 0.000 0.818 225 S HN 0.416 nan 8.310 nan 0.000 0.472 226 Y N 0.295 120.567 120.300 -0.047 0.000 3.057 226 Y HA 0.487 5.037 4.550 0.000 0.000 0.148 226 Y C 1.700 177.564 175.900 -0.061 0.000 0.877 226 Y CA -0.442 57.631 58.100 -0.046 0.000 1.833 226 Y CB -0.911 37.526 38.460 -0.039 0.000 1.278 226 Y HN 0.185 nan 8.280 nan 0.000 0.357 227 G N 0.724 109.582 108.800 0.097 0.000 2.651 227 G HA2 0.399 4.359 3.960 0.000 0.000 0.260 227 G HA3 0.399 4.359 3.960 0.000 0.000 0.260 227 G C -0.982 173.854 174.900 -0.106 0.000 1.216 227 G CA -0.293 44.798 45.100 -0.014 0.000 0.913 227 G HN 0.054 nan 8.290 nan 0.000 0.535 228 V N 0.525 120.326 119.914 -0.188 0.000 2.465 228 V HA 0.571 4.691 4.120 0.000 0.000 0.279 228 V C 1.166 176.995 176.094 -0.442 0.000 1.045 228 V CA 0.881 62.948 62.300 -0.387 0.000 0.938 228 V CB 0.652 32.180 31.823 -0.493 0.000 0.986 228 V HN 1.761 nan 8.190 nan 0.000 0.467 229 G N 3.732 112.223 108.800 -0.515 0.000 2.212 229 G HA2 -0.245 3.715 3.960 0.000 0.000 0.255 229 G HA3 -0.245 3.715 3.960 0.000 0.000 0.255 229 G C 0.023 174.612 174.900 -0.519 0.000 1.062 229 G CA 0.297 45.072 45.100 -0.543 0.000 0.815 229 G HN 0.883 nan 8.290 nan 0.000 0.497 230 K N 0.362 120.575 120.400 -0.312 0.000 2.378 230 K HA 0.393 4.713 4.320 0.000 0.000 0.288 230 K C 0.330 176.826 176.600 -0.173 0.000 1.057 230 K CA -0.825 55.359 56.287 -0.172 0.000 0.971 230 K CB -0.129 32.324 32.500 -0.079 0.000 0.975 230 K HN 0.391 nan 8.250 nan 0.000 0.475 231 Y N 4.513 124.707 120.300 -0.176 0.000 2.465 231 Y HA 0.206 4.756 4.550 0.000 0.000 0.331 231 Y C -0.391 175.529 175.900 0.034 0.000 1.102 231 Y CA 0.155 58.262 58.100 0.011 0.000 1.358 231 Y CB 0.524 39.032 38.460 0.080 0.000 1.213 231 Y HN 0.693 nan 8.280 nan 0.000 0.525 232 R N 5.973 126.081 120.500 -0.654 0.000 2.518 232 R HA 0.238 4.578 4.340 0.000 0.000 0.287 232 R C -1.472 174.473 176.300 -0.592 0.000 1.135 232 R CA -0.874 54.922 56.100 -0.506 0.000 0.967 232 R CB 0.839 31.022 30.300 -0.194 0.000 1.212 232 R HN 0.744 nan 8.270 nan 0.000 0.422 233 K N 2.344 122.414 120.400 -0.549 0.000 2.451 233 K HA 0.197 4.517 4.320 0.000 0.000 0.280 233 K C 0.766 177.278 176.600 -0.146 0.000 1.020 233 K CA 1.819 57.937 56.287 -0.283 0.000 1.008 233 K CB 0.486 32.948 32.500 -0.062 0.000 0.917 233 K HN 0.797 nan 8.250 nan 0.000 0.478 234 G N 1.946 110.685 108.800 -0.101 0.000 2.217 234 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 234 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 234 G C 0.162 175.023 174.900 -0.064 0.000 0.990 234 G CA 0.037 45.099 45.100 -0.063 0.000 0.627 234 G HN 0.929 nan 8.290 nan 0.000 0.522 235 A N -0.558 122.210 122.820 -0.088 0.000 2.386 235 A HA 0.773 5.093 4.320 0.000 0.000 0.248 235 A C 0.248 177.816 177.584 -0.027 0.000 1.082 235 A CA 0.551 52.556 52.037 -0.053 0.000 0.789 235 A CB 1.524 20.491 19.000 -0.055 0.000 1.025 235 A HN 1.724 nan 8.150 nan 0.000 0.490 236 V N 1.383 121.290 119.914 -0.012 0.000 2.808 236 V HA 0.684 4.804 4.120 0.000 0.000 0.308 236 V C -0.404 175.699 176.094 0.014 0.000 1.099 236 V CA -0.228 62.070 62.300 -0.003 0.000 0.920 236 V CB 2.409 34.218 31.823 -0.023 0.000 1.014 236 V HN 1.044 nan 8.190 nan 0.000 0.425 237 S N 6.592 122.312 115.700 0.033 0.000 2.566 237 S HA 0.764 5.234 4.470 0.000 0.000 0.298 237 S C -1.083 173.533 174.600 0.026 0.000 1.083 237 S CA -0.587 57.640 58.200 0.046 0.000 0.978 237 S CB 1.688 64.953 63.200 0.109 0.000 1.073 237 S HN 0.609 nan 8.310 nan 0.000 0.491 238 I N 1.895 122.481 120.570 0.026 0.000 2.474 238 I HA 0.740 4.910 4.170 0.000 0.000 0.294 238 I C 0.635 176.770 176.117 0.031 0.000 1.005 238 I CA -0.285 61.025 61.300 0.017 0.000 1.113 238 I CB 1.053 39.065 38.000 0.019 0.000 1.289 238 I HN 0.816 nan 8.210 nan 0.000 0.436 239 G N 4.298 113.108 108.800 0.016 0.000 2.708 239 G HA2 0.671 4.631 3.960 0.000 0.000 0.289 239 G HA3 0.671 4.631 3.960 0.000 0.000 0.289 239 G C -1.856 173.046 174.900 0.004 0.000 1.416 239 G CA -0.437 44.676 45.100 0.021 0.000 0.829 239 G HN 0.278 nan 8.290 nan 0.000 0.480 240 V N 0.253 120.171 119.914 0.006 0.000 2.495 240 V HA 0.439 4.559 4.120 0.000 0.000 0.298 240 V C 0.130 176.208 176.094 -0.028 0.000 1.031 240 V CA -0.745 61.554 62.300 -0.002 0.000 0.871 240 V CB 1.684 33.516 31.823 0.016 0.000 0.988 240 V HN 0.591 nan 8.190 nan 0.000 0.432 241 V N 5.699 125.585 119.914 -0.046 0.000 2.521 241 V HA 0.139 4.259 4.120 0.000 0.000 0.286 241 V C 0.937 176.985 176.094 -0.077 0.000 1.034 241 V CA 0.705 62.953 62.300 -0.086 0.000 1.045 241 V CB 1.270 33.045 31.823 -0.079 0.000 0.974 241 V HN 0.867 nan 8.190 nan 0.000 0.480 242 V N 1.536 121.376 119.914 -0.123 0.000 3.497 242 V HA 0.426 4.546 4.120 0.000 0.000 0.272 242 V C 0.212 176.293 176.094 -0.023 0.000 1.474 242 V CA 0.719 62.988 62.300 -0.052 0.000 1.025 242 V CB -0.280 31.547 31.823 0.007 0.000 0.820 242 V HN 1.029 nan 8.190 nan 0.000 0.437 243 H N -0.502 118.508 119.070 -0.100 0.000 2.990 243 H HA 0.823 5.379 4.556 0.000 0.000 0.343 243 H C -0.220 175.012 175.328 -0.160 0.000 1.270 243 H CA -0.212 55.752 56.048 -0.139 0.000 1.118 243 H CB 1.009 30.637 29.762 -0.223 0.000 1.861 243 H HN 0.243 nan 8.280 nan 0.000 0.544 244 S N 0.935 116.703 115.700 0.114 0.000 2.655 244 S HA 0.647 5.117 4.470 0.000 0.000 0.265 244 S C 0.630 175.189 174.600 -0.069 0.000 1.240 244 S CA -0.464 57.729 58.200 -0.011 0.000 0.986 244 S CB 0.412 63.628 63.200 0.028 0.000 0.985 244 S HN 1.126 nan 8.310 nan 0.000 0.562 245 A N -0.033 122.628 122.820 -0.265 0.000 2.536 245 A HA 0.402 4.722 4.320 0.000 0.000 0.234 245 A C 0.565 178.066 177.584 -0.139 0.000 1.076 245 A CA -0.041 51.811 52.037 -0.309 0.000 0.769 245 A CB -0.799 17.913 19.000 -0.479 0.000 1.020 245 A HN 1.260 nan 8.150 nan 0.000 0.508 246 C N 0.700 119.933 119.300 -0.111 0.000 2.848 246 C HA 0.648 5.108 4.460 0.000 0.000 0.317 246 C C 1.481 176.483 174.990 0.020 0.000 1.260 246 C CA 0.082 59.041 59.018 -0.097 0.000 1.656 246 C CB 1.158 28.744 27.740 -0.258 0.000 2.174 246 C HN 1.347 nan 8.230 nan 0.000 0.479 247 V N 1.420 121.363 119.914 0.048 0.000 3.307 247 V HA 0.260 4.380 4.120 0.000 0.000 0.253 247 V C 0.879 177.024 176.094 0.085 0.000 1.149 247 V CA 0.738 63.081 62.300 0.071 0.000 1.112 247 V CB -0.581 31.284 31.823 0.070 0.000 0.777 247 V HN 0.731 nan 8.190 nan 0.000 0.464 248 S N 1.505 117.263 115.700 0.097 0.000 2.617 248 S HA 0.728 5.198 4.470 0.000 0.000 0.269 248 S C 0.510 175.236 174.600 0.209 0.000 1.292 248 S CA 0.097 58.378 58.200 0.135 0.000 1.010 248 S CB 1.216 64.480 63.200 0.108 0.000 0.944 248 S HN 0.940 nan 8.310 nan 0.000 0.536 249 A N 0.985 123.913 122.820 0.180 0.000 2.520 249 A HA 0.488 4.808 4.320 0.000 0.000 0.245 249 A C 1.483 179.183 177.584 0.194 0.000 1.072 249 A CA 0.307 52.436 52.037 0.154 0.000 0.761 249 A CB -1.140 17.924 19.000 0.107 0.000 1.004 249 A HN 1.794 nan 8.150 nan 0.000 0.499 250 G N 1.538 110.404 108.800 0.111 0.000 2.195 250 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 250 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 250 G C 0.223 175.066 174.900 -0.095 0.000 0.984 250 G CA 0.458 45.559 45.100 0.001 0.000 0.633 250 G HN 1.043 nan 8.290 nan 0.000 0.525 251 H N 0.085 119.204 119.070 0.083 0.000 2.651 251 H HA 0.688 5.244 4.556 0.000 0.000 0.353 251 H C 0.638 175.965 175.328 -0.002 0.000 1.178 251 H CA 0.253 56.340 56.048 0.065 0.000 1.224 251 H CB 1.885 31.702 29.762 0.091 0.000 1.702 251 H HN 0.919 nan 8.280 nan 0.000 0.550 252 G N 0.387 109.237 108.800 0.084 0.000 2.325 252 G HA2 0.092 4.053 3.960 0.000 0.000 0.295 252 G HA3 0.092 4.053 3.960 0.000 0.000 0.295 252 G C -3.148 171.685 174.900 -0.112 0.000 1.274 252 G CA -1.031 44.052 45.100 -0.028 0.000 0.857 252 G HN 0.240 nan 8.290 nan 0.000 0.499 253 P HA 0.302 nan 4.420 nan 0.000 0.261 253 P C 0.697 177.671 177.300 -0.543 0.000 1.183 253 P CA 0.757 63.609 63.100 -0.413 0.000 0.761 253 P CB 0.632 32.145 31.700 -0.312 0.000 0.785 254 G N 2.637 110.729 108.800 -1.180 0.000 2.544 254 G HA2 0.394 4.354 3.960 0.000 0.000 0.242 254 G HA3 0.394 4.354 3.960 0.000 0.000 0.242 254 G C -0.815 173.874 174.900 -0.353 0.000 1.247 254 G CA -0.155 44.505 45.100 -0.733 0.000 0.840 254 G HN 0.369 nan 8.290 nan 0.000 0.578 255 V N 1.688 121.498 119.914 -0.174 0.000 2.577 255 V HA 0.315 4.435 4.120 0.000 0.000 0.303 255 V C -0.180 175.941 176.094 0.045 0.000 1.042 255 V CA -0.685 61.558 62.300 -0.094 0.000 0.872 255 V CB 1.968 33.694 31.823 -0.162 0.000 0.998 255 V HN 0.558 nan 8.190 nan 0.000 0.423 256 V N 5.564 125.509 119.914 0.052 0.000 2.383 256 V HA 0.337 4.457 4.120 0.000 0.000 0.275 256 V C 0.158 176.303 176.094 0.085 0.000 1.036 256 V CA -0.564 61.792 62.300 0.093 0.000 0.889 256 V CB 1.753 33.621 31.823 0.075 0.000 0.985 256 V HN 0.631 nan 8.190 nan 0.000 0.459 257 V N 6.903 126.886 119.914 0.115 0.000 2.572 257 V HA 0.150 4.270 4.120 0.000 0.000 0.291 257 V C 1.091 177.212 176.094 0.044 0.000 1.039 257 V CA 0.445 62.801 62.300 0.092 0.000 1.055 257 V CB 0.980 32.865 31.823 0.104 0.000 0.969 257 V HN 0.905 nan 8.190 nan 0.000 0.482 258 I N 1.421 122.015 120.570 0.039 0.000 4.288 258 I HA 0.507 4.677 4.170 0.000 0.000 0.331 258 I C 0.376 176.504 176.117 0.019 0.000 1.322 258 I CA 0.383 61.700 61.300 0.028 0.000 1.149 258 I CB 0.529 38.569 38.000 0.066 0.000 1.112 258 I HN 0.566 nan 8.210 nan 0.000 0.403 259 M N 1.090 120.703 119.600 0.023 0.000 2.325 259 M HA 0.435 4.915 4.480 0.000 0.000 0.285 259 M C -1.505 174.795 176.300 -0.000 0.000 1.119 259 M CA -0.139 55.168 55.300 0.013 0.000 0.959 259 M CB 2.434 35.070 32.600 0.060 0.000 1.737 259 M HN 0.063 nan 8.290 nan 0.000 0.486 260 T N 2.426 116.965 114.554 -0.026 0.000 2.916 260 T HA 0.959 5.309 4.350 0.000 0.000 0.305 260 T C -0.615 174.065 174.700 -0.033 0.000 1.119 260 T CA 0.483 62.568 62.100 -0.026 0.000 1.008 260 T CB 1.883 70.728 68.868 -0.038 0.000 1.129 260 T HN 1.070 nan 8.240 nan 0.000 0.480 261 G N 2.726 111.512 108.800 -0.024 0.000 2.452 261 G HA2 0.341 4.301 3.960 0.000 0.000 0.224 261 G HA3 0.341 4.301 3.960 0.000 0.000 0.224 261 G C -1.748 173.140 174.900 -0.021 0.000 1.208 261 G CA -0.419 44.668 45.100 -0.023 0.000 0.946 261 G HN 0.831 nan 8.290 nan 0.000 0.481 262 D N -0.337 120.052 120.400 -0.018 0.000 2.193 262 D HA 0.438 5.079 4.640 0.000 0.000 0.249 262 D C 1.702 177.985 176.300 -0.028 0.000 1.034 262 D CA 0.156 54.143 54.000 -0.022 0.000 0.902 262 D CB 1.526 42.318 40.800 -0.014 0.000 1.182 262 D HN 0.563 nan 8.370 nan 0.000 0.436 263 E N 0.993 121.173 120.200 -0.032 0.000 2.209 263 E HA -0.260 4.090 4.350 0.000 0.000 0.196 263 E C 1.409 177.985 176.600 -0.041 0.000 0.993 263 E CA 1.334 57.711 56.400 -0.039 0.000 0.819 263 E CB -0.239 29.440 29.700 -0.035 0.000 0.745 263 E HN 0.375 nan 8.360 nan 0.000 0.477 264 S N 0.585 116.267 115.700 -0.029 0.000 2.423 264 S HA -0.063 4.407 4.470 0.000 0.000 0.231 264 S C 1.739 176.324 174.600 -0.025 0.000 1.014 264 S CA 0.670 58.856 58.200 -0.023 0.000 0.965 264 S CB 0.079 63.274 63.200 -0.009 0.000 0.785 264 S HN 0.139 nan 8.310 nan 0.000 0.495 265 K N 0.468 120.853 120.400 -0.026 0.000 2.350 265 K HA 0.435 4.755 4.320 0.000 0.000 0.196 265 K C 0.351 176.911 176.600 -0.067 0.000 1.084 265 K CA 0.206 56.480 56.287 -0.022 0.000 0.967 265 K CB 0.247 32.753 32.500 0.010 0.000 0.950 265 K HN 0.439 nan 8.250 nan 0.000 0.512 266 I N 2.698 123.223 120.570 -0.074 0.000 2.339 266 I HA 0.249 4.419 4.170 0.000 0.000 0.290 266 I C -0.428 175.615 176.117 -0.124 0.000 0.994 266 I CA -0.538 60.704 61.300 -0.097 0.000 1.191 266 I CB 1.285 39.248 38.000 -0.062 0.000 1.343 266 I HN -0.230 nan 8.210 nan 0.000 0.458 267 L N 8.327 129.435 121.223 -0.192 0.000 2.353 267 L HA 0.449 4.789 4.340 0.000 0.000 0.270 267 L C -2.550 174.227 176.870 -0.156 0.000 1.003 267 L CA -1.743 52.964 54.840 -0.221 0.000 0.862 267 L CB 1.395 43.197 42.059 -0.427 0.000 1.221 267 L HN 0.236 nan 8.230 nan 0.000 0.430 268 P HA 0.246 nan 4.420 nan 0.000 0.285 268 P C -1.007 176.270 177.300 -0.038 0.000 1.259 268 P CA -0.257 62.809 63.100 -0.055 0.000 0.794 268 P CB 0.961 32.635 31.700 -0.045 0.000 0.940 269 E N 1.359 121.549 120.200 -0.016 0.000 2.218 269 E HA 0.204 4.554 4.350 0.000 0.000 0.263 269 E C -0.707 175.892 176.600 -0.002 0.000 0.879 269 E CA -0.746 55.656 56.400 0.003 0.000 0.762 269 E CB 1.860 31.582 29.700 0.037 0.000 1.166 269 E HN 0.430 nan 8.360 nan 0.000 0.415 270 E N 2.678 122.874 120.200 -0.006 0.000 2.344 270 E HA 0.212 4.562 4.350 0.000 0.000 0.270 270 E C -0.534 176.062 176.600 -0.005 0.000 1.021 270 E CA -0.398 55.996 56.400 -0.009 0.000 0.887 270 E CB 0.729 30.422 29.700 -0.012 0.000 0.997 270 E HN 0.337 nan 8.360 nan 0.000 0.429 271 V N 0.782 120.692 119.914 -0.006 0.000 3.167 271 V HA 0.363 4.483 4.120 0.000 0.000 0.310 271 V C 0.468 176.557 176.094 -0.008 0.000 1.207 271 V CA -0.669 61.628 62.300 -0.005 0.000 1.059 271 V CB 1.802 33.624 31.823 -0.000 0.000 1.079 271 V HN 0.775 nan 8.190 nan 0.000 0.446 272 E N 0.015 120.210 120.200 -0.009 0.000 2.158 272 E HA 0.116 4.466 4.350 0.000 0.000 0.191 272 E C 0.832 177.424 176.600 -0.014 0.000 0.982 272 E CA 0.831 57.223 56.400 -0.012 0.000 0.823 272 E CB 0.275 29.967 29.700 -0.013 0.000 0.766 272 E HN 0.575 nan 8.360 nan 0.000 0.468 273 R N -0.164 120.329 120.500 -0.012 0.000 2.538 273 R HA 0.580 4.920 4.340 0.000 0.000 0.292 273 R C -1.967 174.329 176.300 -0.006 0.000 1.008 273 R CA -0.329 55.760 56.100 -0.018 0.000 0.896 273 R CB 1.775 32.057 30.300 -0.031 0.000 1.187 273 R HN 0.000 nan 8.270 nan 0.000 0.440 274 A N 4.506 127.322 122.820 -0.006 0.000 2.667 274 A HA 0.356 4.676 4.320 0.000 0.000 0.291 274 A C -1.705 175.885 177.584 0.009 0.000 1.123 274 A CA -0.715 51.337 52.037 0.024 0.000 0.832 274 A CB 0.917 19.931 19.000 0.024 0.000 1.396 274 A HN 0.652 nan 8.150 nan 0.000 0.401 275 N N 2.573 121.260 118.700 -0.021 0.000 2.425 275 N HA 0.233 4.973 4.740 0.000 0.000 0.289 275 N C 0.762 176.199 175.510 -0.122 0.000 1.074 275 N CA -0.375 52.636 53.050 -0.065 0.000 0.905 275 N CB 1.668 40.097 38.487 -0.096 0.000 1.586 275 N HN 0.674 nan 8.380 nan 0.000 0.490 276 I N 1.148 121.700 120.570 -0.030 0.000 2.567 276 I HA -0.145 4.025 4.170 0.000 0.000 0.257 276 I C 1.743 177.771 176.117 -0.150 0.000 1.184 276 I CA 1.254 62.567 61.300 0.021 0.000 1.451 276 I CB -0.213 37.813 38.000 0.044 0.000 1.089 276 I HN 0.400 nan 8.210 nan 0.000 0.441 277 S N 0.930 116.507 115.700 -0.206 0.000 2.419 277 S HA -0.182 4.288 4.470 0.000 0.000 0.233 277 S C 1.414 175.815 174.600 -0.332 0.000 1.016 277 S CA 1.247 59.296 58.200 -0.252 0.000 0.974 277 S CB -0.682 62.394 63.200 -0.206 0.000 0.786 277 S HN 0.500 nan 8.310 nan 0.000 0.492 278 D N 0.741 120.828 120.400 -0.520 0.000 2.350 278 D HA -0.032 4.608 4.640 0.000 0.000 0.216 278 D C 0.206 176.120 176.300 -0.645 0.000 0.968 278 D CA 0.897 54.506 54.000 -0.651 0.000 0.894 278 D CB -0.222 40.054 40.800 -0.873 0.000 0.909 278 D HN 0.699 nan 8.370 nan 0.000 0.520 279 Y N -0.359 119.855 120.300 -0.143 0.000 2.682 279 Y HA 0.216 4.766 4.550 0.000 0.000 0.251 279 Y C 0.723 176.449 175.900 -0.290 0.000 1.172 279 Y CA -1.047 56.952 58.100 -0.169 0.000 1.186 279 Y CB -0.756 37.616 38.460 -0.146 0.000 1.216 279 Y HN -0.205 nan 8.280 nan 0.000 0.540 280 L N 0.000 121.063 121.223 -0.267 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.507 54.840 -0.555 0.000 0.813 280 L CB 0.000 41.882 42.059 -0.295 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502