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 2btn_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDMTVKKLYF IPAGRCMLDH SSVNSALTPG KLLNLPVWCY LLETEEGPIL DATA SEQUENCE VDTGMPESAV NNEXXXXXXX XXXQILPKMT EEDRIVNILK RVGYEPDDLL DATA SEQUENCE YIISSHLHFD HAGGNGAFTN TPIIVQRTEY EAALHREEYM KECILPHLNY DATA SEQUENCE KIIEGDYEVV PGVQLLYTPG HSPGHQSLFI KTEQSGSVLL TIDASYTKEN DATA SEQUENCE FEDEVPFAGF DPELALSSIK RLKEVVKKEK PIIFFGHDIE QEKSCRVFPE DATA SEQUENCE YI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 -1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 0 D N 4.886 125.285 120.400 -0.002 0.000 2.455 0 D HA 0.201 4.840 4.640 -0.002 0.000 0.241 0 D C 0.308 176.606 176.300 -0.004 0.000 1.138 0 D CA 0.416 54.414 54.000 -0.004 0.000 0.877 0 D CB 0.734 41.533 40.800 -0.002 0.000 1.187 0 D HN 0.492 nan 8.370 nan 0.000 0.451 1 M N 1.305 120.901 119.600 -0.007 0.000 2.252 1 M HA 0.029 4.508 4.480 -0.002 0.000 0.333 1 M C 0.944 177.236 176.300 -0.014 0.000 1.111 1 M CA 0.123 55.417 55.300 -0.009 0.000 1.140 1 M CB -0.089 32.505 32.600 -0.010 0.000 1.538 1 M HN 0.358 nan 8.290 nan 0.000 0.448 2 T N -0.687 113.857 114.554 -0.018 0.000 2.874 2 T HA 0.523 4.871 4.350 -0.002 0.000 0.281 2 T C 0.180 174.859 174.700 -0.036 0.000 0.994 2 T CA -1.069 61.014 62.100 -0.028 0.000 1.015 2 T CB 0.931 69.781 68.868 -0.029 0.000 1.028 2 T HN 0.391 nan 8.240 nan 0.000 0.523 3 V N 3.243 123.128 119.914 -0.049 0.000 2.529 3 V HA 0.049 4.167 4.120 -0.002 0.000 0.292 3 V C 1.682 177.734 176.094 -0.070 0.000 1.028 3 V CA -0.021 62.244 62.300 -0.057 0.000 1.074 3 V CB 0.207 31.988 31.823 -0.070 0.000 0.958 3 V HN 0.882 nan 8.190 nan 0.000 0.481 4 K N 3.617 123.967 120.400 -0.084 0.000 2.025 4 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 4 K C 0.133 176.595 176.600 -0.230 0.000 1.049 4 K CA 1.205 57.419 56.287 -0.122 0.000 0.933 4 K CB 0.030 32.460 32.500 -0.117 0.000 0.714 4 K HN 0.571 nan 8.250 nan 0.000 0.438 5 K N 0.638 120.862 120.400 -0.294 0.000 2.525 5 K HA 0.299 4.618 4.320 -0.002 0.000 0.254 5 K C -1.706 174.711 176.600 -0.305 0.000 0.934 5 K CA -0.731 55.249 56.287 -0.512 0.000 0.802 5 K CB 2.224 34.060 32.500 -1.107 0.000 1.295 5 K HN -0.157 nan 8.250 nan 0.000 0.433 6 L N 3.127 124.241 121.223 -0.182 0.000 2.316 6 L HA 0.447 4.786 4.340 -0.002 0.000 0.280 6 L C -1.770 175.137 176.870 0.061 0.000 1.006 6 L CA -0.364 54.447 54.840 -0.049 0.000 0.836 6 L CB 0.400 42.450 42.059 -0.014 0.000 1.221 6 L HN 0.467 nan 8.230 nan 0.000 0.418 7 Y N 4.918 125.357 120.300 0.231 0.000 2.328 7 Y HA 0.503 5.051 4.550 -0.002 0.000 0.337 7 Y C -0.464 175.618 175.900 0.303 0.000 1.008 7 Y CA -0.181 58.124 58.100 0.341 0.000 1.129 7 Y CB 1.171 39.842 38.460 0.351 0.000 1.185 7 Y HN 0.417 nan 8.280 nan 0.000 0.476 8 F N 4.373 124.479 119.950 0.259 0.000 2.411 8 F HA 0.455 4.980 4.527 -0.003 0.000 0.355 8 F C -0.122 175.845 175.800 0.279 0.000 1.117 8 F CA -0.991 57.079 58.000 0.117 0.000 1.139 8 F CB 0.521 39.431 39.000 -0.149 0.000 1.120 8 F HN 0.228 nan 8.300 nan 0.000 0.493 9 I N 5.856 126.623 120.570 0.328 0.000 2.411 9 I HA 0.307 4.475 4.170 -0.002 0.000 0.284 9 I C -2.471 173.774 176.117 0.214 0.000 1.012 9 I CA -2.269 59.177 61.300 0.243 0.000 1.119 9 I CB 1.665 39.669 38.000 0.008 0.000 1.261 9 I HN 0.310 nan 8.210 nan 0.000 0.448 10 P HA 0.017 nan 4.420 nan 0.000 0.263 10 P C -0.169 177.030 177.300 -0.168 0.000 1.195 10 P CA 0.099 63.063 63.100 -0.226 0.000 0.762 10 P CB 0.757 32.350 31.700 -0.179 0.000 0.799 11 A N 3.483 126.160 122.820 -0.237 0.000 2.705 11 A HA 0.626 4.945 4.320 -0.002 0.000 0.294 11 A C 0.770 178.256 177.584 -0.163 0.000 1.039 11 A CA 0.208 52.148 52.037 -0.162 0.000 1.005 11 A CB -0.688 18.227 19.000 -0.142 0.000 1.192 11 A HN 0.740 nan 8.150 nan 0.000 0.513 12 G N 0.221 108.917 108.800 -0.173 0.000 2.587 12 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.212 12 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.212 12 G C -0.511 174.288 174.900 -0.169 0.000 1.327 12 G CA -0.389 44.628 45.100 -0.137 0.000 0.898 12 G HN 0.795 nan 8.290 nan 0.000 0.551 13 R N -1.984 118.449 120.500 -0.112 0.000 2.781 13 R HA 0.695 5.034 4.340 -0.002 0.000 0.269 13 R C -1.417 174.850 176.300 -0.055 0.000 1.025 13 R CA -0.298 55.740 56.100 -0.103 0.000 0.914 13 R CB 1.827 32.078 30.300 -0.082 0.000 1.236 13 R HN 1.072 nan 8.270 nan 0.000 0.465 14 C N 2.143 121.411 119.300 -0.053 0.000 2.607 14 C HA 0.496 4.955 4.460 -0.002 0.000 0.350 14 C C -0.702 174.285 174.990 -0.005 0.000 1.101 14 C CA -0.537 58.479 59.018 -0.002 0.000 1.282 14 C CB 1.001 28.736 27.740 -0.009 0.000 1.825 14 C HN 0.751 nan 8.230 nan 0.000 0.460 15 M N 6.488 126.102 119.600 0.024 0.000 2.180 15 M HA 0.541 5.020 4.480 -0.002 0.000 0.358 15 M C -0.635 175.692 176.300 0.045 0.000 1.233 15 M CA 0.284 55.599 55.300 0.026 0.000 1.114 15 M CB 0.768 33.380 32.600 0.020 0.000 1.594 15 M HN 0.471 nan 8.290 nan 0.000 0.467 16 L N 0.781 122.037 121.223 0.056 0.000 2.359 16 L HA 0.484 4.822 4.340 -0.002 0.000 0.256 16 L C -0.676 176.256 176.870 0.102 0.000 1.026 16 L CA -1.100 53.792 54.840 0.087 0.000 0.828 16 L CB 2.341 44.470 42.059 0.116 0.000 1.406 16 L HN 0.548 nan 8.230 nan 0.000 0.413 17 D N -0.750 119.722 120.400 0.119 0.000 2.443 17 D HA -0.004 4.634 4.640 -0.002 0.000 0.239 17 D C 1.388 177.834 176.300 0.244 0.000 1.136 17 D CA 0.316 54.414 54.000 0.162 0.000 0.879 17 D CB 0.729 41.625 40.800 0.159 0.000 1.195 17 D HN 0.625 nan 8.370 nan 0.000 0.443 18 H N 0.487 119.600 119.070 0.071 0.000 2.518 18 H HA -0.103 4.453 4.556 -0.000 0.000 0.292 18 H C 1.504 176.887 175.328 0.092 0.000 1.068 18 H CA 0.867 56.964 56.048 0.080 0.000 1.275 18 H CB 0.023 29.822 29.762 0.061 0.000 1.375 18 H HN 0.262 nan 8.280 nan 0.000 0.563 19 S N 0.847 116.562 115.700 0.025 0.000 2.595 19 S HA -0.140 4.328 4.470 -0.002 0.000 0.235 19 S C 2.035 176.667 174.600 0.052 0.000 0.974 19 S CA 0.503 58.665 58.200 -0.063 0.000 0.942 19 S CB -0.275 62.913 63.200 -0.020 0.000 0.766 19 S HN 0.643 nan 8.310 nan 0.000 0.536 20 S N 1.338 117.124 115.700 0.143 0.000 2.470 20 S HA 0.019 4.488 4.470 -0.002 0.000 0.225 20 S C 1.664 176.408 174.600 0.239 0.000 1.006 20 S CA 0.444 58.778 58.200 0.223 0.000 0.934 20 S CB -0.524 62.882 63.200 0.343 0.000 0.778 20 S HN 0.901 nan 8.310 nan 0.000 0.517 21 V N -1.198 118.847 119.914 0.218 0.000 3.650 21 V HA 0.448 4.567 4.120 -0.002 0.000 0.271 21 V C 0.257 176.405 176.094 0.090 0.000 1.281 21 V CA 0.190 62.600 62.300 0.185 0.000 1.120 21 V CB -1.198 30.754 31.823 0.216 0.000 0.856 21 V HN 0.583 nan 8.190 nan 0.000 0.443 22 N N -0.489 118.242 118.700 0.051 0.000 2.812 22 N HA 0.200 4.939 4.740 -0.002 0.000 0.262 22 N C 0.313 175.806 175.510 -0.029 0.000 1.241 22 N CA 0.304 53.358 53.050 0.007 0.000 0.854 22 N CB 1.569 40.038 38.487 -0.031 0.000 1.506 22 N HN 0.034 nan 8.380 nan 0.000 0.576 23 S N 1.271 116.969 115.700 -0.005 0.000 2.500 23 S HA -0.107 4.361 4.470 -0.002 0.000 0.239 23 S C 1.715 176.292 174.600 -0.038 0.000 0.989 23 S CA 1.060 59.247 58.200 -0.023 0.000 0.951 23 S CB 0.030 63.213 63.200 -0.028 0.000 0.759 23 S HN 0.685 nan 8.310 nan 0.000 0.523 24 A N 0.632 123.426 122.820 -0.043 0.000 2.169 24 A HA 0.304 4.623 4.320 -0.002 0.000 0.212 24 A C 0.720 178.268 177.584 -0.061 0.000 1.153 24 A CA 0.102 52.114 52.037 -0.042 0.000 0.756 24 A CB -0.200 18.781 19.000 -0.030 0.000 0.813 24 A HN 0.409 nan 8.150 nan 0.000 0.471 25 L N 1.331 122.480 121.223 -0.124 0.000 2.367 25 L HA 0.129 4.468 4.340 -0.002 0.000 0.275 25 L C 0.136 176.946 176.870 -0.100 0.000 1.129 25 L CA -0.435 54.281 54.840 -0.207 0.000 0.839 25 L CB 0.800 42.497 42.059 -0.603 0.000 1.133 25 L HN 0.023 nan 8.230 nan 0.000 0.453 26 T N 4.877 119.445 114.554 0.024 0.000 2.758 26 T HA 0.077 4.425 4.350 -0.002 0.000 0.281 26 T C -2.154 172.700 174.700 0.258 0.000 0.963 26 T CA -0.670 61.495 62.100 0.108 0.000 1.201 26 T CB -0.020 68.910 68.868 0.104 0.000 0.906 26 T HN 0.334 nan 8.240 nan 0.000 0.528 27 P HA 0.302 nan 4.420 nan 0.000 0.266 27 P C 0.960 178.346 177.300 0.145 0.000 1.195 27 P CA 0.406 63.631 63.100 0.208 0.000 0.768 27 P CB 0.477 32.243 31.700 0.110 0.000 0.838 28 G N 0.738 109.586 108.800 0.080 0.000 2.559 28 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.202 28 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.202 28 G C -0.119 174.693 174.900 -0.146 0.000 0.992 28 G CA -0.405 44.682 45.100 -0.022 0.000 0.764 28 G HN 0.479 nan 8.290 nan 0.000 0.525 29 K N 0.193 120.368 120.400 -0.374 0.000 2.259 29 K HA 0.696 5.014 4.320 -0.002 0.000 0.252 29 K C -1.198 175.262 176.600 -0.233 0.000 0.936 29 K CA -0.926 55.090 56.287 -0.452 0.000 0.810 29 K CB 2.335 34.322 32.500 -0.856 0.000 1.143 29 K HN -0.005 nan 8.250 nan 0.000 0.427 30 L N 3.460 124.620 121.223 -0.104 0.000 2.309 30 L HA 0.471 4.809 4.340 -0.002 0.000 0.282 30 L C -0.821 176.060 176.870 0.018 0.000 1.036 30 L CA -0.358 54.473 54.840 -0.014 0.000 0.806 30 L CB 1.127 43.181 42.059 -0.009 0.000 1.220 30 L HN 0.492 nan 8.230 nan 0.000 0.429 31 L N 3.768 125.027 121.223 0.060 0.000 2.346 31 L HA 0.502 4.841 4.340 -0.002 0.000 0.274 31 L C -0.306 176.590 176.870 0.043 0.000 1.007 31 L CA -0.558 54.324 54.840 0.068 0.000 0.818 31 L CB 1.788 43.914 42.059 0.113 0.000 1.284 31 L HN 0.540 nan 8.230 nan 0.000 0.424 32 N N 4.327 123.045 118.700 0.030 0.000 2.621 32 N HA 0.373 5.112 4.740 -0.002 0.000 0.237 32 N C -1.192 174.319 175.510 0.001 0.000 0.997 32 N CA -0.326 52.729 53.050 0.009 0.000 0.918 32 N CB 0.619 39.108 38.487 0.004 0.000 1.122 32 N HN 0.458 nan 8.380 nan 0.000 0.510 33 L N 3.926 125.136 121.223 -0.022 0.000 2.334 33 L HA 0.529 4.867 4.340 -0.002 0.000 0.277 33 L C -1.830 175.010 176.870 -0.049 0.000 1.075 33 L CA -1.787 53.037 54.840 -0.026 0.000 0.804 33 L CB 1.366 43.347 42.059 -0.130 0.000 1.174 33 L HN 0.295 nan 8.230 nan 0.000 0.438 34 P HA 0.135 nan 4.420 nan 0.000 0.279 34 P C -0.844 176.328 177.300 -0.214 0.000 1.239 34 P CA -0.243 62.719 63.100 -0.230 0.000 0.789 34 P CB 1.535 33.027 31.700 -0.346 0.000 0.933 35 V N 3.838 123.531 119.914 -0.369 0.000 2.435 35 V HA 0.353 4.472 4.120 -0.002 0.000 0.290 35 V C -0.283 175.514 176.094 -0.496 0.000 1.030 35 V CA -0.238 61.886 62.300 -0.293 0.000 0.881 35 V CB 0.922 32.608 31.823 -0.228 0.000 0.983 35 V HN 0.595 nan 8.190 nan 0.000 0.445 36 W N 3.504 124.677 121.300 -0.210 0.000 2.761 36 W HA 0.706 5.367 4.660 0.002 0.000 0.340 36 W C -0.078 176.164 176.519 -0.463 0.000 1.072 36 W CA -0.586 56.540 57.345 -0.364 0.000 1.215 36 W CB 1.890 31.050 29.460 -0.500 0.000 1.420 36 W HN 0.848 nan 8.180 nan 0.000 0.519 37 C N 0.053 119.206 119.300 -0.244 0.000 3.044 37 C HA 0.855 5.314 4.460 -0.002 0.000 0.315 37 C C -1.435 173.192 174.990 -0.605 0.000 1.320 37 C CA -1.221 57.595 59.018 -0.337 0.000 1.582 37 C CB 0.901 28.575 27.740 -0.110 0.000 2.039 37 C HN 0.671 nan 8.230 nan 0.000 0.466 38 Y N 0.175 120.436 120.300 -0.065 0.000 2.492 38 Y HA 0.721 5.270 4.550 -0.001 0.000 0.346 38 Y C -0.514 175.358 175.900 -0.048 0.000 0.997 38 Y CA -0.912 57.104 58.100 -0.140 0.000 1.025 38 Y CB 1.653 39.915 38.460 -0.331 0.000 1.263 38 Y HN 0.773 nan 8.280 nan 0.000 0.454 39 L N 4.448 125.788 121.223 0.195 0.000 2.356 39 L HA 0.663 5.002 4.340 -0.002 0.000 0.277 39 L C -1.726 175.287 176.870 0.239 0.000 0.996 39 L CA -0.634 54.328 54.840 0.204 0.000 0.822 39 L CB 1.149 43.343 42.059 0.224 0.000 1.256 39 L HN 0.608 nan 8.230 nan 0.000 0.413 40 L N 5.116 126.415 121.223 0.126 0.000 2.298 40 L HA 0.515 4.853 4.340 -0.002 0.000 0.284 40 L C -0.312 176.597 176.870 0.065 0.000 1.013 40 L CA -0.677 54.200 54.840 0.061 0.000 0.824 40 L CB 1.406 43.467 42.059 0.003 0.000 1.221 40 L HN 0.507 nan 8.230 nan 0.000 0.418 41 E N 3.241 123.474 120.200 0.056 0.000 2.152 41 E HA 0.288 4.637 4.350 -0.002 0.000 0.285 41 E C 0.029 176.625 176.600 -0.008 0.000 1.043 41 E CA -0.089 56.340 56.400 0.047 0.000 0.839 41 E CB 1.699 31.430 29.700 0.050 0.000 1.069 41 E HN 0.647 nan 8.360 nan 0.000 0.399 42 T N -1.242 113.312 114.554 0.000 0.000 2.907 42 T HA 0.217 4.566 4.350 -0.002 0.000 0.290 42 T C 1.073 175.772 174.700 -0.003 0.000 1.066 42 T CA -0.821 61.275 62.100 -0.007 0.000 1.012 42 T CB 2.018 70.888 68.868 0.004 0.000 1.184 42 T HN 0.419 nan 8.240 nan 0.000 0.522 43 E N 0.391 120.589 120.200 -0.004 0.000 2.070 43 E HA -0.235 4.114 4.350 -0.002 0.000 0.197 43 E C 1.477 178.076 176.600 -0.002 0.000 1.004 43 E CA 1.888 58.287 56.400 -0.002 0.000 0.805 43 E CB -0.068 29.631 29.700 -0.002 0.000 0.744 43 E HN 0.817 nan 8.360 nan 0.000 0.451 44 E N -0.714 119.486 120.200 -0.000 0.000 2.481 44 E HA 0.171 4.519 4.350 -0.002 0.000 0.195 44 E C 0.430 177.010 176.600 -0.033 0.000 1.047 44 E CA 0.266 56.660 56.400 -0.009 0.000 0.867 44 E CB 0.838 30.542 29.700 0.006 0.000 0.858 44 E HN 0.334 nan 8.360 nan 0.000 0.513 45 G N 1.352 110.134 108.800 -0.031 0.000 2.359 45 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.314 45 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.314 45 G C -3.146 171.706 174.900 -0.080 0.000 1.364 45 G CA -1.213 43.846 45.100 -0.068 0.000 0.978 45 G HN -0.187 nan 8.290 nan 0.000 0.615 46 P HA 0.564 nan 4.420 nan 0.000 0.279 46 P C -0.500 176.714 177.300 -0.144 0.000 1.239 46 P CA -0.109 62.880 63.100 -0.184 0.000 0.789 46 P CB 1.210 32.594 31.700 -0.527 0.000 0.933 47 I N 3.173 123.711 120.570 -0.053 0.000 2.436 47 I HA 0.304 4.472 4.170 -0.002 0.000 0.289 47 I C -0.138 175.963 176.117 -0.026 0.000 1.010 47 I CA -1.109 60.181 61.300 -0.015 0.000 1.098 47 I CB 2.092 40.124 38.000 0.053 0.000 1.266 47 I HN 0.185 nan 8.210 nan 0.000 0.434 48 L N 8.080 129.257 121.223 -0.075 0.000 2.307 48 L HA 0.558 4.896 4.340 -0.002 0.000 0.284 48 L C -0.818 176.021 176.870 -0.053 0.000 1.023 48 L CA -0.339 54.455 54.840 -0.077 0.000 0.810 48 L CB 1.657 43.610 42.059 -0.177 0.000 1.231 48 L HN 0.301 nan 8.230 nan 0.000 0.423 49 V N 5.212 125.142 119.914 0.027 0.000 2.328 49 V HA 0.500 4.618 4.120 -0.002 0.000 0.278 49 V C -0.790 175.373 176.094 0.115 0.000 1.021 49 V CA -0.575 61.773 62.300 0.079 0.000 0.838 49 V CB 0.569 32.476 31.823 0.140 0.000 0.999 49 V HN 0.937 nan 8.190 nan 0.000 0.447 50 D N 3.020 123.470 120.400 0.083 0.000 10.873 50 D HA -0.153 4.485 4.640 -0.002 0.000 0.355 50 D C 0.534 176.857 176.300 0.039 0.000 3.125 50 D CA 1.318 55.376 54.000 0.097 0.000 2.637 50 D CB -0.160 40.751 40.800 0.185 0.000 1.188 50 D HN 0.899 nan 8.370 nan 0.000 0.939 51 T N -1.328 113.260 114.554 0.056 0.000 3.337 51 T HA 0.559 4.908 4.350 -0.002 0.000 0.299 51 T C 0.889 175.622 174.700 0.055 0.000 0.998 51 T CA 0.789 62.945 62.100 0.094 0.000 0.948 51 T CB 0.324 69.315 68.868 0.205 0.000 1.170 51 T HN 1.564 nan 8.240 nan 0.000 0.508 52 G N 2.271 111.055 108.800 -0.025 0.000 2.698 52 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.233 52 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.233 52 G C -0.338 174.525 174.900 -0.060 0.000 1.352 52 G CA -0.235 44.822 45.100 -0.072 0.000 0.879 52 G HN 0.633 nan 8.290 nan 0.000 0.567 53 M N 2.131 121.702 119.600 -0.047 0.000 2.283 53 M HA 0.406 4.884 4.480 -0.002 0.000 0.314 53 M C -1.741 174.611 176.300 0.086 0.000 1.153 53 M CA -1.524 53.790 55.300 0.024 0.000 1.084 53 M CB 1.320 33.955 32.600 0.058 0.000 1.468 53 M HN 0.474 nan 8.290 nan 0.000 0.474 54 P HA 0.046 nan 4.420 nan 0.000 0.274 54 P C -0.523 176.823 177.300 0.077 0.000 1.231 54 P CA -0.082 63.085 63.100 0.112 0.000 0.790 54 P CB 0.191 31.972 31.700 0.135 0.000 0.951 55 E N 0.340 120.569 120.200 0.047 0.000 2.338 55 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 55 E C 1.337 177.953 176.600 0.026 0.000 1.007 55 E CA 1.069 57.486 56.400 0.028 0.000 0.849 55 E CB -0.564 29.143 29.700 0.012 0.000 0.774 55 E HN 0.408 nan 8.360 nan 0.000 0.506 56 S N 0.884 116.603 115.700 0.030 0.000 2.493 56 S HA -0.023 4.446 4.470 -0.002 0.000 0.243 56 S C 2.002 176.612 174.600 0.017 0.000 0.991 56 S CA 0.671 58.882 58.200 0.018 0.000 0.957 56 S CB -0.059 63.149 63.200 0.014 0.000 0.756 56 S HN 0.412 nan 8.310 nan 0.000 0.521 57 A N 0.814 123.657 122.820 0.039 0.000 2.218 57 A HA 0.461 4.780 4.320 -0.002 0.000 0.209 57 A C 0.788 178.390 177.584 0.029 0.000 1.168 57 A CA -0.077 51.986 52.037 0.044 0.000 0.804 57 A CB -0.244 18.821 19.000 0.109 0.000 0.834 57 A HN 0.395 nan 8.150 nan 0.000 0.482 58 V N 1.858 121.785 119.914 0.020 0.000 2.479 58 V HA 0.038 4.156 4.120 -0.002 0.000 0.281 58 V C 0.917 177.013 176.094 0.004 0.000 1.031 58 V CA 0.422 62.728 62.300 0.010 0.000 1.038 58 V CB -0.306 31.520 31.823 0.005 0.000 0.981 58 V HN 0.776 nan 8.190 nan 0.000 0.478 59 N N 3.678 122.379 118.700 0.002 0.000 2.707 59 N HA -0.253 4.486 4.740 -0.002 0.000 0.253 59 N C -0.206 175.303 175.510 -0.002 0.000 0.998 59 N CA 1.141 54.190 53.050 -0.001 0.000 0.751 59 N CB -0.928 37.557 38.487 -0.003 0.000 0.920 59 N HN 0.860 nan 8.380 nan 0.000 0.539 60 N N 0.025 118.725 118.700 -0.001 0.000 2.751 60 N HA 0.087 4.825 4.740 -0.002 0.000 0.234 60 N C -0.922 174.582 175.510 -0.010 0.000 1.403 60 N CA -0.487 52.559 53.050 -0.007 0.000 0.747 60 N CB 0.572 39.054 38.487 -0.008 0.000 1.326 60 N HN 0.359 nan 8.380 nan 0.000 0.532 73 I N 3.130 123.699 120.570 -0.002 0.000 2.439 73 I HA 0.368 4.537 4.170 -0.002 0.000 0.285 73 I C -1.016 175.090 176.117 -0.019 0.000 1.021 73 I CA -0.532 60.774 61.300 0.010 0.000 1.091 73 I CB 1.758 39.758 38.000 -0.001 0.000 1.242 73 I HN 0.085 nan 8.210 nan 0.000 0.439 74 L N 7.721 128.956 121.223 0.021 0.000 2.353 74 L HA 0.431 4.769 4.340 -0.002 0.000 0.270 74 L C -2.500 174.398 176.870 0.048 0.000 1.003 74 L CA -1.629 53.218 54.840 0.012 0.000 0.862 74 L CB 1.404 43.469 42.059 0.009 0.000 1.221 74 L HN 0.160 nan 8.230 nan 0.000 0.430 75 P HA 0.073 nan 4.420 nan 0.000 0.268 75 P C -0.539 176.792 177.300 0.051 0.000 1.204 75 P CA 0.001 63.170 63.100 0.116 0.000 0.768 75 P CB 0.638 32.430 31.700 0.152 0.000 0.842 76 K N 3.748 124.168 120.400 0.033 0.000 2.530 76 K HA 0.443 4.761 4.320 -0.002 0.000 0.230 76 K C -0.611 175.985 176.600 -0.006 0.000 1.002 76 K CA -0.142 56.148 56.287 0.005 0.000 1.014 76 K CB 1.319 33.814 32.500 -0.008 0.000 1.286 76 K HN 0.559 nan 8.250 nan 0.000 0.480 77 M N 2.072 121.673 119.600 0.001 0.000 2.267 77 M HA 0.235 4.714 4.480 -0.002 0.000 0.289 77 M C -0.505 175.791 176.300 -0.007 0.000 1.043 77 M CA -0.339 54.958 55.300 -0.005 0.000 0.928 77 M CB 2.077 34.686 32.600 0.016 0.000 1.613 77 M HN 0.549 nan 8.290 nan 0.000 0.450 78 T N -0.368 114.177 114.554 -0.015 0.000 2.922 78 T HA 0.429 4.777 4.350 -0.002 0.000 0.281 78 T C 0.701 175.393 174.700 -0.013 0.000 1.005 78 T CA -0.589 61.504 62.100 -0.013 0.000 0.982 78 T CB 1.353 70.212 68.868 -0.015 0.000 1.158 78 T HN 0.772 nan 8.240 nan 0.000 0.566 79 E N 0.059 120.252 120.200 -0.012 0.000 2.118 79 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 79 E C 1.834 178.424 176.600 -0.017 0.000 0.992 79 E CA 1.256 57.649 56.400 -0.013 0.000 0.804 79 E CB -0.078 29.615 29.700 -0.012 0.000 0.741 79 E HN 0.673 nan 8.360 nan 0.000 0.458 80 E N 0.604 120.793 120.200 -0.018 0.000 2.265 80 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 80 E C 1.038 177.620 176.600 -0.031 0.000 0.996 80 E CA 0.891 57.278 56.400 -0.022 0.000 0.832 80 E CB 0.050 29.740 29.700 -0.017 0.000 0.756 80 E HN 0.237 nan 8.360 nan 0.000 0.491 81 D N -0.119 120.262 120.400 -0.032 0.000 2.349 81 D HA 0.004 4.643 4.640 -0.002 0.000 0.215 81 D C 0.080 176.359 176.300 -0.033 0.000 1.016 81 D CA 0.142 54.117 54.000 -0.042 0.000 0.870 81 D CB 0.107 40.879 40.800 -0.047 0.000 0.917 81 D HN 0.070 nan 8.370 nan 0.000 0.524 82 R N 0.723 121.209 120.500 -0.024 0.000 2.537 82 R HA 0.068 4.407 4.340 -0.002 0.000 0.280 82 R C 1.401 177.690 176.300 -0.018 0.000 1.058 82 R CA -0.385 55.705 56.100 -0.017 0.000 1.057 82 R CB 0.804 31.092 30.300 -0.019 0.000 0.973 82 R HN -0.097 nan 8.270 nan 0.000 0.438 83 I N 4.225 124.796 120.570 0.002 0.000 2.248 83 I HA -0.280 3.888 4.170 -0.002 0.000 0.248 83 I C 1.880 178.001 176.117 0.007 0.000 1.107 83 I CA 1.564 62.884 61.300 0.034 0.000 1.373 83 I CB -0.041 38.040 38.000 0.134 0.000 1.055 83 I HN 0.667 nan 8.210 nan 0.000 0.418 84 V N -1.100 118.787 119.914 -0.045 0.000 2.427 84 V HA -0.167 3.951 4.120 -0.002 0.000 0.248 84 V C 2.228 178.296 176.094 -0.043 0.000 1.051 84 V CA 1.983 64.244 62.300 -0.065 0.000 1.048 84 V CB -1.335 30.424 31.823 -0.105 0.000 0.666 84 V HN 0.385 nan 8.190 nan 0.000 0.456 85 N N 1.003 119.678 118.700 -0.041 0.000 2.188 85 N HA 0.010 4.749 4.740 -0.002 0.000 0.184 85 N C 1.819 177.295 175.510 -0.057 0.000 1.018 85 N CA 2.018 55.044 53.050 -0.041 0.000 0.858 85 N CB -0.414 38.053 38.487 -0.033 0.000 0.989 85 N HN 0.546 nan 8.380 nan 0.000 0.426 86 I N 0.467 120.998 120.570 -0.064 0.000 2.208 86 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 86 I C 1.846 177.880 176.117 -0.139 0.000 1.097 86 I CA 0.730 61.962 61.300 -0.114 0.000 1.363 86 I CB -0.119 37.825 38.000 -0.094 0.000 1.051 86 I HN 0.037 nan 8.210 nan 0.000 0.413 87 L N 0.698 121.890 121.223 -0.052 0.000 2.017 87 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 87 L C 2.403 179.250 176.870 -0.038 0.000 1.073 87 L CA 1.833 56.672 54.840 -0.002 0.000 0.745 87 L CB -0.907 41.197 42.059 0.075 0.000 0.894 87 L HN 0.116 nan 8.230 nan 0.000 0.432 88 K N -0.948 119.428 120.400 -0.041 0.000 2.059 88 K HA -0.226 4.093 4.320 -0.002 0.000 0.212 88 K C 2.179 178.739 176.600 -0.066 0.000 1.050 88 K CA 1.746 58.007 56.287 -0.045 0.000 0.927 88 K CB -0.230 32.249 32.500 -0.034 0.000 0.714 88 K HN 0.258 nan 8.250 nan 0.000 0.447 89 R N 0.386 120.831 120.500 -0.091 0.000 2.096 89 R HA -0.110 4.228 4.340 -0.002 0.000 0.235 89 R C 2.438 178.667 176.300 -0.119 0.000 1.127 89 R CA 1.610 57.667 56.100 -0.072 0.000 0.968 89 R CB -0.451 29.805 30.300 -0.073 0.000 0.861 89 R HN 0.244 nan 8.270 nan 0.000 0.440 90 V N -2.959 116.737 119.914 -0.363 0.000 2.667 90 V HA 0.214 4.332 4.120 -0.002 0.000 0.252 90 V C 1.253 177.170 176.094 -0.294 0.000 1.065 90 V CA 1.485 63.536 62.300 -0.415 0.000 1.083 90 V CB -0.150 31.372 31.823 -0.501 0.000 0.692 90 V HN 0.476 nan 8.190 nan 0.000 0.468 91 G N -1.497 107.144 108.800 -0.265 0.000 2.148 91 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.157 91 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.157 91 G C -0.480 174.200 174.900 -0.367 0.000 1.012 91 G CA 0.006 44.923 45.100 -0.305 0.000 0.677 91 G HN 0.598 nan 8.290 nan 0.000 0.506 92 Y N 0.595 120.885 120.300 -0.018 0.000 2.524 92 Y HA 0.656 5.205 4.550 -0.003 0.000 0.344 92 Y C 0.557 176.458 175.900 0.001 0.000 1.012 92 Y CA -1.335 56.765 58.100 0.000 0.000 1.068 92 Y CB 1.274 39.741 38.460 0.012 0.000 1.249 92 Y HN 0.224 nan 8.280 nan 0.000 0.468 93 E N 3.030 123.347 120.200 0.194 0.000 2.250 93 E HA 0.265 4.613 4.350 -0.002 0.000 0.269 93 E C -1.967 174.701 176.600 0.113 0.000 1.018 93 E CA -1.890 54.568 56.400 0.097 0.000 0.873 93 E CB 0.925 30.657 29.700 0.053 0.000 1.134 93 E HN 0.319 nan 8.360 nan 0.000 0.403 94 P HA -0.221 nan 4.420 nan 0.000 0.218 94 P C 0.308 177.714 177.300 0.176 0.000 1.154 94 P CA 1.348 64.529 63.100 0.135 0.000 0.872 94 P CB 0.163 31.744 31.700 -0.197 0.000 0.790 95 D N -1.422 119.019 120.400 0.069 0.000 2.350 95 D HA -0.103 4.536 4.640 -0.002 0.000 0.216 95 D C 1.207 177.511 176.300 0.006 0.000 0.968 95 D CA 0.789 54.811 54.000 0.036 0.000 0.894 95 D CB -0.627 40.180 40.800 0.011 0.000 0.909 95 D HN 0.203 nan 8.370 nan 0.000 0.520 96 D N -0.283 120.123 120.400 0.011 0.000 2.277 96 D HA -0.047 4.591 4.640 -0.002 0.000 0.208 96 D C 0.658 176.846 176.300 -0.187 0.000 0.962 96 D CA 0.160 54.126 54.000 -0.057 0.000 0.865 96 D CB 0.284 41.087 40.800 0.004 0.000 0.939 96 D HN 0.145 nan 8.370 nan 0.000 0.510 97 L N 1.616 122.750 121.223 -0.148 0.000 2.416 97 L HA 0.012 4.351 4.340 -0.002 0.000 0.272 97 L C 1.573 178.320 176.870 -0.204 0.000 1.161 97 L CA 0.107 54.824 54.840 -0.204 0.000 0.845 97 L CB 0.969 42.941 42.059 -0.145 0.000 1.119 97 L HN -0.009 nan 8.230 nan 0.000 0.464 98 L N 5.214 126.294 121.223 -0.238 0.000 2.023 98 L HA -0.001 4.337 4.340 -0.002 0.000 0.205 98 L C -0.288 176.252 176.870 -0.550 0.000 1.073 98 L CA 1.639 56.265 54.840 -0.356 0.000 0.745 98 L CB -0.018 41.879 42.059 -0.271 0.000 0.900 98 L HN 0.494 nan 8.230 nan 0.000 0.435 99 Y N -1.309 118.930 120.300 -0.102 0.000 2.562 99 Y HA 0.518 5.067 4.550 -0.003 0.000 0.345 99 Y C -0.376 175.422 175.900 -0.171 0.000 1.045 99 Y CA -1.616 56.422 58.100 -0.103 0.000 1.028 99 Y CB 1.329 39.755 38.460 -0.057 0.000 1.297 99 Y HN -0.315 nan 8.280 nan 0.000 0.463 100 I N 3.794 124.358 120.570 -0.011 0.000 2.412 100 I HA 0.387 4.555 4.170 -0.002 0.000 0.296 100 I C -0.331 175.767 176.117 -0.032 0.000 0.987 100 I CA -0.972 60.238 61.300 -0.149 0.000 1.180 100 I CB 1.176 38.988 38.000 -0.314 0.000 1.340 100 I HN 0.497 nan 8.210 nan 0.000 0.455 101 I N 4.425 124.975 120.570 -0.034 0.000 2.355 101 I HA 0.221 4.389 4.170 -0.002 0.000 0.288 101 I C 0.137 176.264 176.117 0.017 0.000 0.999 101 I CA -0.215 61.078 61.300 -0.010 0.000 1.163 101 I CB 1.444 39.436 38.000 -0.014 0.000 1.316 101 I HN 0.453 nan 8.210 nan 0.000 0.454 102 S N 3.466 119.189 115.700 0.038 0.000 2.410 102 S HA 0.087 4.556 4.470 -0.002 0.000 0.304 102 S C 1.215 175.853 174.600 0.063 0.000 1.095 102 S CA -0.614 57.633 58.200 0.078 0.000 1.089 102 S CB 1.314 64.580 63.200 0.109 0.000 0.968 102 S HN 0.833 nan 8.310 nan 0.000 0.480 103 S N 2.475 118.224 115.700 0.082 0.000 2.382 103 S HA -0.105 4.363 4.470 -0.002 0.000 0.228 103 S C 0.698 175.308 174.600 0.016 0.000 1.027 103 S CA 0.985 59.174 58.200 -0.017 0.000 0.991 103 S CB -0.474 62.741 63.200 0.025 0.000 0.823 103 S HN 0.929 nan 8.310 nan 0.000 0.469 104 H N -1.463 117.556 119.070 -0.085 0.000 2.887 104 H HA 0.379 4.933 4.556 -0.003 0.000 0.290 104 H C -0.851 174.555 175.328 0.129 0.000 1.429 104 H CA -1.137 54.906 56.048 -0.008 0.000 1.137 104 H CB 0.137 29.877 29.762 -0.036 0.000 1.824 104 H HN 0.126 nan 8.280 nan 0.000 0.520 105 L N 0.690 122.020 121.223 0.177 0.000 2.872 105 L HA 0.253 4.592 4.340 -0.002 0.000 0.245 105 L C 0.536 177.651 176.870 0.410 0.000 1.211 105 L CA -0.237 54.770 54.840 0.278 0.000 1.013 105 L CB -0.595 41.618 42.059 0.258 0.000 1.326 105 L HN 0.414 nan 8.230 nan 0.000 0.525 106 H N -0.278 118.820 119.070 0.046 0.000 2.836 106 H HA -0.083 4.472 4.556 -0.002 0.000 0.368 106 H C 1.244 176.632 175.328 0.100 0.000 1.164 106 H CA -0.009 56.070 56.048 0.051 0.000 1.425 106 H CB 0.860 30.688 29.762 0.109 0.000 1.414 106 H HN 0.246 nan 8.280 nan 0.000 0.614 107 F N 1.118 121.173 119.950 0.176 0.000 2.250 107 F HA -0.178 4.346 4.527 -0.004 0.000 0.301 107 F C 1.566 177.425 175.800 0.099 0.000 1.077 107 F CA 0.906 58.973 58.000 0.112 0.000 1.348 107 F CB -0.080 38.950 39.000 0.049 0.000 1.040 107 F HN 0.491 nan 8.300 nan 0.000 0.509 108 D N -1.439 118.428 120.400 -0.888 0.000 2.340 108 D HA -0.091 4.547 4.640 -0.002 0.000 0.220 108 D C 1.165 177.124 176.300 -0.569 0.000 1.039 108 D CA 0.538 54.057 54.000 -0.801 0.000 0.866 108 D CB -0.900 39.353 40.800 -0.912 0.000 0.913 108 D HN 0.543 nan 8.370 nan 0.000 0.523 109 H N -0.408 118.575 119.070 -0.145 0.000 3.205 109 H HA 0.434 4.989 4.556 -0.002 0.000 0.252 109 H C 0.846 176.171 175.328 -0.005 0.000 1.015 109 H CA 0.575 56.586 56.048 -0.062 0.000 1.192 109 H CB 1.196 30.870 29.762 -0.147 0.000 1.474 109 H HN 0.249 nan 8.280 nan 0.000 0.484 110 A N 0.565 123.457 122.820 0.120 0.000 2.585 110 A HA 0.341 4.659 4.320 -0.002 0.000 0.266 110 A C 2.080 179.757 177.584 0.155 0.000 1.178 110 A CA 0.515 52.643 52.037 0.151 0.000 0.966 110 A CB -0.074 19.035 19.000 0.182 0.000 1.170 110 A HN 0.290 nan 8.150 nan 0.000 0.558 111 G N 0.087 108.962 108.800 0.125 0.000 2.471 111 G HA2 0.136 4.095 3.960 -0.002 0.000 0.219 111 G HA3 0.136 4.095 3.960 -0.002 0.000 0.219 111 G C 1.161 176.132 174.900 0.118 0.000 1.125 111 G CA 1.158 46.340 45.100 0.136 0.000 0.775 111 G HN 0.711 nan 8.290 nan 0.000 0.548 112 G N 0.065 108.940 108.800 0.125 0.000 3.284 112 G HA2 0.052 4.011 3.960 -0.002 0.000 0.236 112 G HA3 0.052 4.011 3.960 -0.002 0.000 0.236 112 G C 1.205 176.238 174.900 0.222 0.000 1.158 112 G CA -0.109 45.073 45.100 0.137 0.000 0.774 112 G HN 0.232 nan 8.290 nan 0.000 0.545 113 N N 1.274 120.113 118.700 0.231 0.000 2.289 113 N HA -0.070 4.668 4.740 -0.002 0.000 0.184 113 N C 2.358 178.008 175.510 0.234 0.000 1.016 113 N CA 1.126 54.354 53.050 0.297 0.000 0.872 113 N CB -0.221 38.403 38.487 0.228 0.000 0.973 113 N HN 0.285 nan 8.380 nan 0.000 0.433 114 G N -0.040 108.829 108.800 0.115 0.000 2.498 114 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.219 114 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.219 114 G C 1.468 176.333 174.900 -0.058 0.000 1.119 114 G CA 0.793 45.915 45.100 0.037 0.000 0.766 114 G HN 0.399 nan 8.290 nan 0.000 0.552 115 A N 0.020 122.730 122.820 -0.183 0.000 2.121 115 A HA 0.312 4.631 4.320 -0.002 0.000 0.218 115 A C 0.416 177.624 177.584 -0.627 0.000 1.154 115 A CA 0.235 51.988 52.037 -0.474 0.000 0.679 115 A CB -0.242 18.318 19.000 -0.733 0.000 0.795 115 A HN 0.238 nan 8.150 nan 0.000 0.458 116 F N 0.293 120.229 119.950 -0.024 0.000 2.311 116 F HA 0.312 4.837 4.527 -0.003 0.000 0.371 116 F C 1.383 177.148 175.800 -0.060 0.000 1.083 116 F CA 0.056 58.032 58.000 -0.039 0.000 1.113 116 F CB 1.050 40.028 39.000 -0.036 0.000 1.349 116 F HN 0.091 nan 8.300 nan 0.000 0.470 117 T N -3.134 111.446 114.554 0.043 0.000 3.040 117 T HA 0.108 4.457 4.350 -0.002 0.000 0.250 117 T C 1.078 175.778 174.700 -0.000 0.000 1.058 117 T CA 0.238 62.341 62.100 0.005 0.000 0.988 117 T CB 0.074 68.935 68.868 -0.012 0.000 0.993 117 T HN 0.319 nan 8.240 nan 0.000 0.519 118 N N 0.991 119.702 118.700 0.017 0.000 2.564 118 N HA 0.093 4.832 4.740 -0.002 0.000 0.202 118 N C 0.144 175.648 175.510 -0.010 0.000 1.052 118 N CA 0.409 53.457 53.050 -0.003 0.000 0.872 118 N CB 0.128 38.611 38.487 -0.006 0.000 1.303 118 N HN 0.293 nan 8.380 nan 0.000 0.440 119 T N 4.346 118.910 114.554 0.018 0.000 2.928 119 T HA 0.127 4.476 4.350 -0.002 0.000 0.305 119 T C -2.499 172.187 174.700 -0.023 0.000 1.035 119 T CA -0.583 61.504 62.100 -0.022 0.000 1.145 119 T CB 1.016 69.884 68.868 -0.000 0.000 0.963 119 T HN 0.047 nan 8.240 nan 0.000 0.545 120 P HA 0.218 nan 4.420 nan 0.000 0.267 120 P C -0.509 176.843 177.300 0.085 0.000 1.205 120 P CA -0.055 63.081 63.100 0.059 0.000 0.765 120 P CB 0.217 32.024 31.700 0.179 0.000 0.828 121 I N 4.703 125.290 120.570 0.028 0.000 2.337 121 I HA 0.270 4.439 4.170 -0.002 0.000 0.285 121 I C 0.412 176.574 176.117 0.074 0.000 1.041 121 I CA -0.626 60.698 61.300 0.040 0.000 1.199 121 I CB 0.434 38.444 38.000 0.016 0.000 1.370 121 I HN 0.146 nan 8.210 nan 0.000 0.470 122 I N 7.055 127.639 120.570 0.024 0.000 2.452 122 I HA 0.242 4.410 4.170 -0.002 0.000 0.287 122 I C -0.104 175.996 176.117 -0.028 0.000 1.079 122 I CA -0.018 61.248 61.300 -0.057 0.000 1.387 122 I CB 0.949 38.863 38.000 -0.143 0.000 1.404 122 I HN 0.295 nan 8.210 nan 0.000 0.522 123 V N 6.509 126.392 119.914 -0.052 0.000 2.932 123 V HA 0.283 4.402 4.120 -0.002 0.000 0.307 123 V C -0.558 175.484 176.094 -0.086 0.000 1.147 123 V CA -0.639 61.647 62.300 -0.023 0.000 0.951 123 V CB 2.363 34.214 31.823 0.046 0.000 1.031 123 V HN 0.632 nan 8.190 nan 0.000 0.426 124 Q N 3.654 123.426 119.800 -0.046 0.000 2.364 124 Q HA 0.194 4.532 4.340 -0.002 0.000 0.267 124 Q C 0.978 176.945 176.000 -0.055 0.000 0.999 124 Q CA 0.104 55.863 55.803 -0.074 0.000 0.886 124 Q CB 0.933 29.688 28.738 0.028 0.000 1.243 124 Q HN 0.773 nan 8.270 nan 0.000 0.415 125 R N 1.472 121.911 120.500 -0.101 0.000 2.096 125 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 125 R C 1.856 178.166 176.300 0.017 0.000 1.127 125 R CA 2.105 58.177 56.100 -0.046 0.000 0.968 125 R CB -0.069 30.186 30.300 -0.075 0.000 0.861 125 R HN 0.826 nan 8.270 nan 0.000 0.440 126 T N -1.769 112.791 114.554 0.010 0.000 2.867 126 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 126 T C 1.660 176.361 174.700 0.002 0.000 1.057 126 T CA 1.269 63.392 62.100 0.038 0.000 1.136 126 T CB -0.118 68.820 68.868 0.117 0.000 0.874 126 T HN 0.270 nan 8.240 nan 0.000 0.466 127 E N 0.663 120.877 120.200 0.023 0.000 2.028 127 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 127 E C 1.882 178.394 176.600 -0.147 0.000 0.984 127 E CA 0.929 57.310 56.400 -0.032 0.000 0.800 127 E CB -0.708 29.022 29.700 0.050 0.000 0.758 127 E HN 0.642 nan 8.360 nan 0.000 0.448 128 Y N 1.455 121.626 120.300 -0.215 0.000 2.128 128 Y HA -0.199 4.350 4.550 -0.003 0.000 0.284 128 Y C 1.860 177.588 175.900 -0.286 0.000 1.154 128 Y CA 2.369 60.288 58.100 -0.302 0.000 1.149 128 Y CB -0.088 38.183 38.460 -0.316 0.000 0.976 128 Y HN 0.126 nan 8.280 nan 0.000 0.505 129 E N -0.135 119.969 120.200 -0.160 0.000 2.106 129 E HA -0.151 4.197 4.350 -0.002 0.000 0.192 129 E C 2.383 178.887 176.600 -0.160 0.000 0.984 129 E CA 0.782 57.087 56.400 -0.157 0.000 0.806 129 E CB -0.311 29.397 29.700 0.013 0.000 0.750 129 E HN 0.582 nan 8.360 nan 0.000 0.458 130 A N 1.653 124.347 122.820 -0.209 0.000 1.902 130 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 130 A C 2.397 179.708 177.584 -0.455 0.000 1.181 130 A CA 1.666 53.560 52.037 -0.238 0.000 0.623 130 A CB -0.566 18.280 19.000 -0.256 0.000 0.818 130 A HN 0.283 nan 8.150 nan 0.000 0.443 131 A N -0.501 121.822 122.820 -0.828 0.000 2.067 131 A HA 0.072 4.391 4.320 -0.002 0.000 0.219 131 A C 1.990 179.264 177.584 -0.516 0.000 1.158 131 A CA 1.195 52.614 52.037 -1.031 0.000 0.661 131 A CB -0.517 17.913 19.000 -0.950 0.000 0.801 131 A HN 0.480 nan 8.150 nan 0.000 0.452 132 L N -1.618 119.269 121.223 -0.560 0.000 2.376 132 L HA -0.062 4.277 4.340 -0.002 0.000 0.219 132 L C 2.035 178.482 176.870 -0.705 0.000 1.133 132 L CA 0.753 55.209 54.840 -0.640 0.000 0.816 132 L CB -0.301 41.288 42.059 -0.783 0.000 0.933 132 L HN 0.505 nan 8.230 nan 0.000 0.449 133 H N -1.818 117.166 119.070 -0.144 0.000 2.916 133 H HA 0.274 4.829 4.556 -0.002 0.000 0.229 133 H C 0.543 175.881 175.328 0.017 0.000 0.917 133 H CA -0.264 55.751 56.048 -0.056 0.000 1.048 133 H CB 0.743 30.472 29.762 -0.055 0.000 1.417 133 H HN 0.151 nan 8.280 nan 0.000 0.445 134 R N 1.854 122.455 120.500 0.168 0.000 2.441 134 R HA 0.085 4.424 4.340 -0.002 0.000 0.284 134 R C 0.904 177.350 176.300 0.244 0.000 1.070 134 R CA -0.070 56.170 56.100 0.234 0.000 1.047 134 R CB 1.440 31.927 30.300 0.311 0.000 1.016 134 R HN 0.341 nan 8.270 nan 0.000 0.477 135 E N 1.923 122.215 120.200 0.154 0.000 2.153 135 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 135 E C 1.381 178.018 176.600 0.062 0.000 0.988 135 E CA 1.113 57.569 56.400 0.094 0.000 0.811 135 E CB 0.267 30.003 29.700 0.060 0.000 0.746 135 E HN 0.570 nan 8.360 nan 0.000 0.466 136 E N 0.335 120.547 120.200 0.022 0.000 2.478 136 E HA -0.152 4.197 4.350 -0.002 0.000 0.198 136 E C -0.290 176.189 176.600 -0.202 0.000 1.046 136 E CA 0.467 56.788 56.400 -0.131 0.000 0.870 136 E CB -0.220 29.338 29.700 -0.236 0.000 0.818 136 E HN 0.278 nan 8.360 nan 0.000 0.527 137 Y N 1.300 121.638 120.300 0.062 0.000 2.350 137 Y HA 0.287 4.836 4.550 -0.002 0.000 0.340 137 Y C 0.910 176.840 175.900 0.050 0.000 1.006 137 Y CA -0.539 57.608 58.100 0.079 0.000 1.166 137 Y CB 0.906 39.396 38.460 0.050 0.000 1.168 137 Y HN -0.149 nan 8.280 nan 0.000 0.502 138 M N 2.733 122.444 119.600 0.185 0.000 2.242 138 M HA 0.116 4.595 4.480 -0.002 0.000 0.344 138 M C 1.467 177.843 176.300 0.127 0.000 1.140 138 M CA -0.466 54.908 55.300 0.122 0.000 1.160 138 M CB 1.072 33.739 32.600 0.112 0.000 1.491 138 M HN 0.541 nan 8.290 nan 0.000 0.459 139 K N 2.018 122.465 120.400 0.078 0.000 2.103 139 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 139 K C 1.208 177.854 176.600 0.078 0.000 1.048 139 K CA 1.885 58.208 56.287 0.058 0.000 0.930 139 K CB -0.029 32.489 32.500 0.030 0.000 0.716 139 K HN 0.604 nan 8.250 nan 0.000 0.444 140 E N -1.005 119.249 120.200 0.090 0.000 2.273 140 E HA -0.170 4.178 4.350 -0.002 0.000 0.198 140 E C 1.506 178.188 176.600 0.137 0.000 1.002 140 E CA 1.399 57.860 56.400 0.102 0.000 0.828 140 E CB -0.192 29.570 29.700 0.103 0.000 0.747 140 E HN 0.329 nan 8.360 nan 0.000 0.491 141 C N -0.327 119.071 119.300 0.164 0.000 2.791 141 C HA 0.335 4.794 4.460 -0.002 0.000 0.270 141 C C 1.018 176.120 174.990 0.187 0.000 1.257 141 C CA -0.510 58.629 59.018 0.202 0.000 1.699 141 C CB -0.329 27.570 27.740 0.265 0.000 1.904 141 C HN 0.288 nan 8.230 nan 0.000 0.603 142 I N 0.386 121.038 120.570 0.137 0.000 2.860 142 I HA 0.367 4.536 4.170 -0.002 0.000 0.331 142 I C -0.242 175.935 176.117 0.099 0.000 1.447 142 I CA -0.259 61.090 61.300 0.082 0.000 0.847 142 I CB -0.239 37.706 38.000 -0.092 0.000 1.938 142 I HN 0.040 nan 8.210 nan 0.000 0.564 143 L N 4.094 125.416 121.223 0.164 0.000 2.490 143 L HA 0.210 4.548 4.340 -0.002 0.000 0.274 143 L C -0.799 176.142 176.870 0.119 0.000 1.201 143 L CA -0.716 54.179 54.840 0.093 0.000 0.869 143 L CB 0.257 42.364 42.059 0.079 0.000 1.123 143 L HN 0.233 nan 8.230 nan 0.000 0.484 144 P HA -0.133 nan 4.420 nan 0.000 0.222 144 P C 0.618 177.848 177.300 -0.116 0.000 1.153 144 P CA 1.364 64.341 63.100 -0.204 0.000 0.798 144 P CB 0.253 31.585 31.700 -0.612 0.000 0.796 145 H N -1.040 118.110 119.070 0.133 0.000 2.528 145 H HA 0.325 4.879 4.556 -0.002 0.000 0.282 145 H C 0.929 176.245 175.328 -0.020 0.000 1.097 145 H CA -0.519 55.570 56.048 0.069 0.000 1.121 145 H CB -0.147 29.640 29.762 0.042 0.000 1.590 145 H HN 0.141 nan 8.280 nan 0.000 0.553 146 L N 0.955 122.142 121.223 -0.060 0.000 2.472 146 L HA 0.050 4.389 4.340 -0.002 0.000 0.260 146 L C 1.240 177.882 176.870 -0.380 0.000 1.209 146 L CA -0.288 54.368 54.840 -0.306 0.000 0.817 146 L CB 0.405 42.117 42.059 -0.579 0.000 1.106 146 L HN 0.037 nan 8.230 nan 0.000 0.479 147 N N 0.853 119.384 118.700 -0.282 0.000 3.050 147 N HA 0.050 4.789 4.740 -0.002 0.000 0.289 147 N C -0.972 174.421 175.510 -0.196 0.000 1.209 147 N CA -0.098 52.853 53.050 -0.164 0.000 1.154 147 N CB -0.487 37.955 38.487 -0.075 0.000 1.444 147 N HN 0.211 nan 8.380 nan 0.000 0.529 148 Y N 0.841 121.124 120.300 -0.027 0.000 2.511 148 Y HA 0.045 4.593 4.550 -0.003 0.000 0.332 148 Y C 1.183 177.008 175.900 -0.125 0.000 1.177 148 Y CA 0.136 58.175 58.100 -0.100 0.000 1.422 148 Y CB 0.624 38.941 38.460 -0.238 0.000 1.271 148 Y HN 0.202 nan 8.280 nan 0.000 0.550 149 K N 5.001 125.426 120.400 0.043 0.000 2.478 149 K HA 0.452 4.771 4.320 -0.002 0.000 0.236 149 K C -1.373 175.141 176.600 -0.144 0.000 1.021 149 K CA -0.250 56.009 56.287 -0.048 0.000 1.010 149 K CB -0.031 32.461 32.500 -0.015 0.000 1.331 149 K HN 0.665 nan 8.250 nan 0.000 0.470 150 I N 6.832 127.287 120.570 -0.192 0.000 2.352 150 I HA 0.229 4.398 4.170 -0.002 0.000 0.290 150 I C 0.368 176.327 176.117 -0.264 0.000 1.036 150 I CA -0.546 60.601 61.300 -0.256 0.000 1.336 150 I CB 0.595 38.391 38.000 -0.341 0.000 1.407 150 I HN 0.532 nan 8.210 nan 0.000 0.497 151 I N 2.550 122.942 120.570 -0.297 0.000 3.023 151 I HA 0.670 4.839 4.170 -0.002 0.000 0.312 151 I C -0.738 175.214 176.117 -0.276 0.000 1.056 151 I CA -0.740 60.351 61.300 -0.348 0.000 1.033 151 I CB 2.078 39.732 38.000 -0.576 0.000 1.233 151 I HN 0.424 nan 8.210 nan 0.000 0.462 152 E N 1.643 121.686 120.200 -0.261 0.000 2.260 152 E HA 0.521 4.870 4.350 -0.002 0.000 0.266 152 E C -0.230 176.177 176.600 -0.321 0.000 0.887 152 E CA -0.135 56.072 56.400 -0.322 0.000 0.777 152 E CB 1.989 31.545 29.700 -0.240 0.000 1.205 152 E HN 1.127 nan 8.360 nan 0.000 0.414 153 G N 3.936 112.400 108.800 -0.560 0.000 2.542 153 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.235 153 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.235 153 G C -0.624 174.244 174.900 -0.053 0.000 1.286 153 G CA -0.532 44.377 45.100 -0.318 0.000 0.904 153 G HN 0.541 nan 8.290 nan 0.000 0.577 154 D N -0.108 120.326 120.400 0.056 0.000 2.372 154 D HA 0.598 5.237 4.640 -0.002 0.000 0.243 154 D C -0.261 176.127 176.300 0.145 0.000 1.121 154 D CA 0.834 54.894 54.000 0.100 0.000 0.898 154 D CB 1.062 41.904 40.800 0.069 0.000 1.202 154 D HN 0.640 nan 8.370 nan 0.000 0.428 155 Y N 0.068 120.348 120.300 -0.033 0.000 2.480 155 Y HA 0.161 4.709 4.550 -0.003 0.000 0.329 155 Y C -1.107 174.762 175.900 -0.053 0.000 1.127 155 Y CA -0.863 57.203 58.100 -0.056 0.000 1.037 155 Y CB 1.435 39.846 38.460 -0.083 0.000 1.320 155 Y HN 0.301 nan 8.280 nan 0.000 0.446 156 E N 4.638 124.477 120.200 -0.602 0.000 2.130 156 E HA 0.399 4.748 4.350 -0.002 0.000 0.284 156 E C -0.472 175.725 176.600 -0.671 0.000 1.018 156 E CA -0.268 55.855 56.400 -0.462 0.000 0.817 156 E CB 1.175 30.699 29.700 -0.294 0.000 1.078 156 E HN 0.702 nan 8.360 nan 0.000 0.396 157 V N 4.439 124.162 119.914 -0.319 0.000 2.255 157 V HA -0.073 4.046 4.120 -0.002 0.000 0.243 157 V C 0.785 176.764 176.094 -0.191 0.000 1.038 157 V CA 1.411 63.560 62.300 -0.252 0.000 1.008 157 V CB -0.090 31.625 31.823 -0.181 0.000 0.645 157 V HN 0.667 nan 8.190 nan 0.000 0.449 158 V N -5.261 114.591 119.914 -0.103 0.000 3.188 158 V HA 0.597 4.715 4.120 -0.002 0.000 0.305 158 V C -3.141 172.925 176.094 -0.047 0.000 1.232 158 V CA -2.844 59.435 62.300 -0.034 0.000 1.043 158 V CB 1.403 33.251 31.823 0.041 0.000 1.068 158 V HN 0.077 nan 8.190 nan 0.000 0.439 159 P HA 0.320 nan 4.420 nan 0.000 0.262 159 P C 0.996 178.284 177.300 -0.021 0.000 1.182 159 P CA 2.190 65.274 63.100 -0.027 0.000 0.761 159 P CB 0.569 32.258 31.700 -0.018 0.000 0.795 160 G N 1.510 110.302 108.800 -0.015 0.000 2.213 160 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.236 160 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.236 160 G C -0.130 174.751 174.900 -0.033 0.000 0.991 160 G CA -0.082 45.005 45.100 -0.022 0.000 0.629 160 G HN 0.533 nan 8.290 nan 0.000 0.517 161 V N 1.924 121.821 119.914 -0.027 0.000 2.357 161 V HA 0.570 4.688 4.120 -0.002 0.000 0.281 161 V C -0.121 175.963 176.094 -0.017 0.000 1.015 161 V CA -0.577 61.703 62.300 -0.033 0.000 0.827 161 V CB 1.303 33.101 31.823 -0.041 0.000 1.018 161 V HN 0.420 nan 8.190 nan 0.000 0.432 162 Q N 4.149 123.972 119.800 0.037 0.000 2.377 162 Q HA 0.709 5.048 4.340 -0.002 0.000 0.271 162 Q C -1.232 174.814 176.000 0.076 0.000 1.077 162 Q CA -0.789 55.048 55.803 0.058 0.000 0.820 162 Q CB 3.288 32.093 28.738 0.111 0.000 1.347 162 Q HN 0.578 nan 8.270 nan 0.000 0.444 163 L N 2.913 124.182 121.223 0.078 0.000 2.282 163 L HA 0.468 4.806 4.340 -0.002 0.000 0.288 163 L C -0.866 176.069 176.870 0.108 0.000 1.033 163 L CA -0.546 54.348 54.840 0.091 0.000 0.807 163 L CB 0.843 42.968 42.059 0.109 0.000 1.209 163 L HN 0.384 nan 8.230 nan 0.000 0.423 164 L N 3.878 125.168 121.223 0.111 0.000 2.280 164 L HA 0.321 4.660 4.340 -0.002 0.000 0.287 164 L C -0.641 176.338 176.870 0.181 0.000 1.023 164 L CA -0.734 54.183 54.840 0.129 0.000 0.819 164 L CB 1.165 43.286 42.059 0.104 0.000 1.212 164 L HN 0.396 nan 8.230 nan 0.000 0.420 165 Y N 3.356 123.687 120.300 0.051 0.000 2.605 165 Y HA 0.139 4.687 4.550 -0.002 0.000 0.336 165 Y C 0.584 176.540 175.900 0.092 0.000 1.111 165 Y CA -0.559 57.575 58.100 0.057 0.000 1.422 165 Y CB 0.472 38.959 38.460 0.044 0.000 1.193 165 Y HN 0.578 nan 8.280 nan 0.000 0.526 166 T N 6.678 121.147 114.554 -0.141 0.000 3.658 166 T HA 0.356 4.705 4.350 -0.002 0.000 0.245 166 T C -2.992 171.645 174.700 -0.105 0.000 1.292 166 T CA -1.693 60.367 62.100 -0.065 0.000 1.598 166 T CB 0.680 69.645 68.868 0.162 0.000 0.861 166 T HN 0.354 nan 8.240 nan 0.000 0.663 167 P HA 0.597 nan 4.420 nan 0.000 0.274 167 P C 0.944 178.213 177.300 -0.052 0.000 1.256 167 P CA 0.621 63.594 63.100 -0.212 0.000 0.795 167 P CB 1.167 32.650 31.700 -0.363 0.000 1.038 168 G N 0.232 109.062 108.800 0.051 0.000 3.246 168 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.196 168 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.196 168 G C 1.159 176.105 174.900 0.077 0.000 2.019 168 G CA 0.512 45.646 45.100 0.057 0.000 1.385 168 G HN 0.631 nan 8.290 nan 0.000 0.484 169 H N 2.177 121.209 119.070 -0.064 0.000 2.352 169 H HA 0.256 4.810 4.556 -0.003 0.000 0.299 169 H C 1.576 176.985 175.328 0.136 0.000 1.097 169 H CA 2.885 58.906 56.048 -0.045 0.000 1.311 169 H CB -0.046 29.639 29.762 -0.129 0.000 1.377 169 H HN 0.816 nan 8.280 nan 0.000 0.504 170 S N -2.228 113.487 115.700 0.025 0.000 2.627 170 S HA 0.342 4.810 4.470 -0.002 0.000 0.283 170 S C -2.174 172.446 174.600 0.033 0.000 1.127 170 S CA -1.204 57.015 58.200 0.031 0.000 0.863 170 S CB 2.226 65.409 63.200 -0.027 0.000 1.121 170 S HN -0.060 nan 8.310 nan 0.000 0.479 171 P HA 0.071 nan 4.420 nan 0.000 0.217 171 P C 0.848 178.181 177.300 0.054 0.000 1.148 171 P CA 1.747 64.735 63.100 -0.186 0.000 0.828 171 P CB -0.151 31.297 31.700 -0.421 0.000 0.783 172 G N -2.132 106.733 108.800 0.108 0.000 4.543 172 G HA2 0.009 3.968 3.960 -0.002 0.000 0.286 172 G HA3 0.009 3.968 3.960 -0.002 0.000 0.286 172 G C -0.363 174.684 174.900 0.246 0.000 1.112 172 G CA -0.068 45.193 45.100 0.268 0.000 0.870 172 G HN 0.216 nan 8.290 nan 0.000 0.540 173 H N 1.476 120.574 119.070 0.046 0.000 2.928 173 H HA 0.167 4.721 4.556 -0.003 0.000 0.338 173 H C -0.186 175.163 175.328 0.035 0.000 1.047 173 H CA 0.787 56.827 56.048 -0.013 0.000 1.435 173 H CB 0.965 30.656 29.762 -0.119 0.000 1.428 173 H HN 0.474 nan 8.280 nan 0.000 0.590 174 Q N 3.195 122.720 119.800 -0.458 0.000 2.372 174 Q HA 0.524 4.862 4.340 -0.002 0.000 0.273 174 Q C -1.284 174.574 176.000 -0.236 0.000 1.078 174 Q CA -1.141 54.574 55.803 -0.146 0.000 0.806 174 Q CB 1.982 30.739 28.738 0.032 0.000 1.332 174 Q HN 0.418 nan 8.270 nan 0.000 0.435 175 S N 1.787 117.490 115.700 0.005 0.000 2.747 175 S HA 0.615 5.084 4.470 -0.002 0.000 0.300 175 S C -0.546 174.064 174.600 0.017 0.000 1.121 175 S CA -0.826 57.394 58.200 0.034 0.000 0.995 175 S CB 0.821 64.086 63.200 0.109 0.000 1.113 175 S HN 0.510 nan 8.310 nan 0.000 0.547 176 L N 1.830 123.040 121.223 -0.022 0.000 2.341 176 L HA 0.543 4.882 4.340 -0.002 0.000 0.278 176 L C -1.244 175.643 176.870 0.029 0.000 1.005 176 L CA -0.271 54.550 54.840 -0.032 0.000 0.818 176 L CB 1.203 43.169 42.059 -0.154 0.000 1.259 176 L HN 0.705 nan 8.230 nan 0.000 0.418 177 F N 4.680 124.586 119.950 -0.072 0.000 2.403 177 F HA 0.616 5.142 4.527 -0.002 0.000 0.355 177 F C -0.501 175.260 175.800 -0.065 0.000 1.119 177 F CA -0.431 57.532 58.000 -0.063 0.000 1.007 177 F CB 0.980 39.959 39.000 -0.036 0.000 1.194 177 F HN 0.277 nan 8.300 nan 0.000 0.443 178 I N 5.793 126.040 120.570 -0.538 0.000 2.569 178 I HA 0.388 4.556 4.170 -0.002 0.000 0.296 178 I C -0.837 174.991 176.117 -0.481 0.000 1.028 178 I CA -0.956 60.125 61.300 -0.366 0.000 1.082 178 I CB 2.156 40.003 38.000 -0.255 0.000 1.264 178 I HN 0.422 nan 8.210 nan 0.000 0.429 179 K N 4.062 124.301 120.400 -0.269 0.000 2.339 179 K HA 0.439 4.757 4.320 -0.002 0.000 0.264 179 K C -0.480 176.050 176.600 -0.117 0.000 0.986 179 K CA -0.565 55.606 56.287 -0.193 0.000 0.866 179 K CB 1.913 34.354 32.500 -0.097 0.000 1.103 179 K HN 0.727 nan 8.250 nan 0.000 0.441 180 T N -1.536 112.959 114.554 -0.099 0.000 2.943 180 T HA 0.181 4.529 4.350 -0.002 0.000 0.284 180 T C 1.106 175.785 174.700 -0.034 0.000 1.015 180 T CA -0.758 61.306 62.100 -0.060 0.000 1.042 180 T CB 1.903 70.746 68.868 -0.041 0.000 1.055 180 T HN 0.625 nan 8.240 nan 0.000 0.500 181 E N 0.055 120.242 120.200 -0.022 0.000 2.077 181 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 181 E C 1.810 178.418 176.600 0.013 0.000 0.989 181 E CA 1.106 57.503 56.400 -0.005 0.000 0.800 181 E CB 0.097 29.794 29.700 -0.005 0.000 0.746 181 E HN 0.585 nan 8.360 nan 0.000 0.452 182 Q N -0.651 119.171 119.800 0.036 0.000 2.269 182 Q HA 0.052 4.391 4.340 -0.002 0.000 0.201 182 Q C 1.661 177.669 176.000 0.013 0.000 0.946 182 Q CA 0.829 56.656 55.803 0.040 0.000 0.877 182 Q CB 0.719 29.505 28.738 0.080 0.000 0.963 182 Q HN 0.104 nan 8.270 nan 0.000 0.472 183 S N -1.237 114.467 115.700 0.006 0.000 2.604 183 S HA 0.385 4.853 4.470 -0.002 0.000 0.235 183 S C 0.872 175.462 174.600 -0.018 0.000 1.043 183 S CA 0.253 58.452 58.200 -0.002 0.000 0.997 183 S CB 1.270 64.479 63.200 0.014 0.000 0.956 183 S HN 0.534 nan 8.310 nan 0.000 0.535 184 G N 2.144 110.926 108.800 -0.030 0.000 2.527 184 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.268 184 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.268 184 G C -0.199 174.639 174.900 -0.102 0.000 1.175 184 G CA -0.199 44.873 45.100 -0.045 0.000 0.962 184 G HN 0.491 nan 8.290 nan 0.000 0.560 185 S N -0.201 115.430 115.700 -0.114 0.000 2.531 185 S HA 0.503 4.971 4.470 -0.002 0.000 0.279 185 S C 0.133 174.563 174.600 -0.282 0.000 1.305 185 S CA 0.005 58.040 58.200 -0.275 0.000 1.058 185 S CB 1.403 64.538 63.200 -0.108 0.000 0.899 185 S HN 1.175 nan 8.310 nan 0.000 0.493 186 V N 4.526 124.166 119.914 -0.457 0.000 2.577 186 V HA 0.415 4.533 4.120 -0.002 0.000 0.303 186 V C -0.717 175.186 176.094 -0.318 0.000 1.042 186 V CA -0.809 61.344 62.300 -0.244 0.000 0.872 186 V CB 1.680 33.443 31.823 -0.101 0.000 0.998 186 V HN 0.690 nan 8.190 nan 0.000 0.423 187 L N 6.404 127.534 121.223 -0.154 0.000 2.287 187 L HA 0.598 4.936 4.340 -0.002 0.000 0.287 187 L C -0.666 176.110 176.870 -0.157 0.000 1.022 187 L CA 0.043 54.816 54.840 -0.112 0.000 0.814 187 L CB 1.102 43.131 42.059 -0.050 0.000 1.217 187 L HN 0.568 nan 8.230 nan 0.000 0.420 188 L N 5.591 126.697 121.223 -0.195 0.000 2.272 188 L HA 0.294 4.633 4.340 -0.002 0.000 0.284 188 L C 1.405 178.176 176.870 -0.165 0.000 1.045 188 L CA -0.205 54.473 54.840 -0.269 0.000 0.842 188 L CB 1.116 42.852 42.059 -0.538 0.000 1.224 188 L HN 0.823 nan 8.230 nan 0.000 0.430 189 T N 0.220 114.679 114.554 -0.157 0.000 2.915 189 T HA -0.070 4.279 4.350 -0.002 0.000 0.269 189 T C 1.396 176.165 174.700 0.115 0.000 1.071 189 T CA 0.183 62.267 62.100 -0.026 0.000 1.132 189 T CB 0.116 68.971 68.868 -0.021 0.000 0.878 189 T HN 0.373 nan 8.240 nan 0.000 0.479 190 I N 1.377 122.000 120.570 0.088 0.000 4.909 190 I HA -0.317 3.851 4.170 -0.002 0.000 0.038 190 I C 0.665 176.887 176.117 0.175 0.000 0.635 190 I CA 1.644 63.065 61.300 0.201 0.000 0.199 190 I CB -1.834 36.327 38.000 0.268 0.000 0.317 190 I HN 0.269 nan 8.210 nan 0.000 0.150 191 D N 1.321 121.812 120.400 0.152 0.000 2.328 191 D HA 0.366 5.004 4.640 -0.002 0.000 0.226 191 D C 1.687 177.763 176.300 -0.373 0.000 1.066 191 D CA 0.893 54.793 54.000 -0.166 0.000 0.861 191 D CB 0.018 40.553 40.800 -0.441 0.000 0.912 191 D HN 0.587 nan 8.370 nan 0.000 0.521 192 A N -0.402 122.222 122.820 -0.326 0.000 2.070 192 A HA 0.013 4.331 4.320 -0.002 0.000 0.220 192 A C 0.907 178.635 177.584 0.239 0.000 1.159 192 A CA 0.739 52.773 52.037 -0.004 0.000 0.656 192 A CB 0.274 19.348 19.000 0.124 0.000 0.800 192 A HN 0.083 nan 8.150 nan 0.000 0.453 193 S N -2.383 113.352 115.700 0.058 0.000 2.652 193 S HA 0.432 4.900 4.470 -0.002 0.000 0.273 193 S C -0.311 174.242 174.600 -0.078 0.000 1.172 193 S CA -0.648 57.442 58.200 -0.183 0.000 1.009 193 S CB 0.657 64.004 63.200 0.246 0.000 1.094 193 S HN 0.243 nan 8.310 nan 0.000 0.471 194 Y N 2.373 122.314 120.300 -0.598 0.000 2.163 194 Y HA -0.001 4.548 4.550 -0.002 0.000 0.288 194 Y C 2.004 177.882 175.900 -0.036 0.000 1.136 194 Y CA 1.178 59.176 58.100 -0.169 0.000 1.147 194 Y CB -0.373 38.004 38.460 -0.139 0.000 0.987 194 Y HN 0.682 nan 8.280 nan 0.000 0.509 195 T N -3.699 110.827 114.554 -0.047 0.000 2.916 195 T HA 0.302 4.650 4.350 -0.002 0.000 0.292 195 T C 0.946 175.221 174.700 -0.709 0.000 1.064 195 T CA -0.920 61.065 62.100 -0.190 0.000 1.011 195 T CB 2.720 71.534 68.868 -0.089 0.000 1.152 195 T HN -0.016 nan 8.240 nan 0.000 0.510 196 K N 0.496 120.298 120.400 -0.995 0.000 2.074 196 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 196 K C 2.056 178.351 176.600 -0.508 0.000 1.048 196 K CA 2.265 57.790 56.287 -1.269 0.000 0.926 196 K CB -0.183 31.968 32.500 -0.581 0.000 0.713 196 K HN 0.865 nan 8.250 nan 0.000 0.444 197 E N -0.284 119.747 120.200 -0.281 0.000 2.208 197 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 197 E C 1.496 178.039 176.600 -0.094 0.000 0.988 197 E CA 0.915 57.237 56.400 -0.131 0.000 0.828 197 E CB -0.175 29.480 29.700 -0.076 0.000 0.763 197 E HN 0.240 nan 8.360 nan 0.000 0.478 198 N N 0.284 118.903 118.700 -0.134 0.000 2.104 198 N HA -0.158 4.580 4.740 -0.002 0.000 0.190 198 N C 1.403 176.933 175.510 0.033 0.000 1.024 198 N CA 1.239 54.245 53.050 -0.073 0.000 0.853 198 N CB -0.388 37.888 38.487 -0.351 0.000 1.008 198 N HN 0.243 nan 8.380 nan 0.000 0.424 199 F N 1.855 121.713 119.950 -0.153 0.000 2.092 199 F HA 0.056 4.582 4.527 -0.003 0.000 0.286 199 F C 2.490 178.290 175.800 -0.001 0.000 1.116 199 F CA 1.029 59.025 58.000 -0.007 0.000 1.185 199 F CB -0.356 38.728 39.000 0.141 0.000 1.034 199 F HN -0.073 nan 8.300 nan 0.000 0.479 200 E N -0.166 120.097 120.200 0.104 0.000 2.038 200 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 200 E C 1.165 177.732 176.600 -0.056 0.000 1.000 200 E CA 1.776 58.193 56.400 0.029 0.000 0.803 200 E CB -0.154 29.581 29.700 0.059 0.000 0.750 200 E HN 0.459 nan 8.360 nan 0.000 0.448 201 D N -0.458 119.914 120.400 -0.046 0.000 2.369 201 D HA 0.027 4.666 4.640 -0.002 0.000 0.211 201 D C -0.401 175.875 176.300 -0.040 0.000 1.077 201 D CA 0.107 54.083 54.000 -0.040 0.000 0.842 201 D CB 0.452 41.235 40.800 -0.028 0.000 0.947 201 D HN 0.148 nan 8.370 nan 0.000 0.509 202 E N 0.116 120.289 120.200 -0.044 0.000 2.389 202 E HA -0.153 4.195 4.350 -0.002 0.000 0.243 202 E C -0.524 176.087 176.600 0.018 0.000 1.154 202 E CA -0.103 56.287 56.400 -0.016 0.000 0.723 202 E CB -1.304 28.368 29.700 -0.046 0.000 1.261 202 E HN 0.052 nan 8.360 nan 0.000 0.390 203 V N 1.230 121.162 119.914 0.029 0.000 2.479 203 V HA 0.120 4.238 4.120 -0.002 0.000 0.281 203 V C -1.602 174.563 176.094 0.118 0.000 1.031 203 V CA -0.979 61.346 62.300 0.041 0.000 1.038 203 V CB 0.378 32.212 31.823 0.017 0.000 0.981 203 V HN 0.087 nan 8.190 nan 0.000 0.478 204 P HA 0.290 nan 4.420 nan 0.000 0.269 204 P C -0.770 176.611 177.300 0.135 0.000 1.209 204 P CA 0.145 63.285 63.100 0.066 0.000 0.776 204 P CB 0.358 32.045 31.700 -0.022 0.000 0.876 205 F N -0.525 119.359 119.950 -0.109 0.000 2.692 205 F HA 0.829 5.354 4.527 -0.003 0.000 0.320 205 F C -0.623 175.092 175.800 -0.141 0.000 1.123 205 F CA -2.028 55.868 58.000 -0.174 0.000 0.961 205 F CB 0.519 39.311 39.000 -0.346 0.000 1.383 205 F HN 0.302 nan 8.300 nan 0.000 0.483 206 A N 0.678 123.469 122.820 -0.049 0.000 2.531 206 A HA 0.558 4.877 4.320 -0.002 0.000 0.236 206 A C 0.321 177.847 177.584 -0.097 0.000 1.062 206 A CA 0.833 52.856 52.037 -0.024 0.000 0.760 206 A CB -0.972 18.128 19.000 0.166 0.000 0.995 206 A HN 1.958 nan 8.150 nan 0.000 0.501 207 G N -0.272 108.457 108.800 -0.119 0.000 2.387 207 G HA2 0.400 4.359 3.960 -0.002 0.000 0.294 207 G HA3 0.400 4.359 3.960 -0.002 0.000 0.294 207 G C -0.068 174.797 174.900 -0.058 0.000 1.509 207 G CA -0.007 45.005 45.100 -0.146 0.000 0.806 207 G HN 1.011 nan 8.290 nan 0.000 0.546 208 F N 0.500 120.368 119.950 -0.136 0.000 2.146 208 F HA 0.199 4.724 4.527 -0.003 0.000 0.298 208 F C 0.674 176.438 175.800 -0.060 0.000 1.096 208 F CA 1.854 59.820 58.000 -0.057 0.000 1.275 208 F CB 0.574 39.577 39.000 0.004 0.000 1.008 208 F HN 0.340 nan 8.300 nan 0.000 0.480 209 D N -0.453 119.859 120.400 -0.147 0.000 2.364 209 D HA 0.255 4.894 4.640 -0.002 0.000 0.251 209 D C -2.235 173.972 176.300 -0.155 0.000 1.282 209 D CA -2.254 51.599 54.000 -0.244 0.000 0.927 209 D CB 1.158 41.853 40.800 -0.176 0.000 1.267 209 D HN -0.069 nan 8.370 nan 0.000 0.531 210 P HA -0.138 nan 4.420 nan 0.000 0.218 210 P C 1.149 178.360 177.300 -0.147 0.000 1.148 210 P CA 0.949 63.924 63.100 -0.207 0.000 0.822 210 P CB 0.496 32.076 31.700 -0.200 0.000 0.784 211 E N -0.489 119.641 120.200 -0.117 0.000 2.077 211 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 211 E C 1.823 178.385 176.600 -0.063 0.000 0.989 211 E CA 0.946 57.296 56.400 -0.083 0.000 0.800 211 E CB -0.979 28.675 29.700 -0.075 0.000 0.746 211 E HN -0.004 nan 8.360 nan 0.000 0.452 212 L N 0.425 121.613 121.223 -0.058 0.000 2.093 212 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 212 L C 2.246 179.093 176.870 -0.038 0.000 1.085 212 L CA 1.939 56.759 54.840 -0.033 0.000 0.755 212 L CB -0.933 41.124 42.059 -0.003 0.000 0.904 212 L HN 0.259 nan 8.230 nan 0.000 0.435 213 A N -0.607 122.177 122.820 -0.061 0.000 1.908 213 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 213 A C 2.237 179.812 177.584 -0.014 0.000 1.181 213 A CA 2.077 54.079 52.037 -0.058 0.000 0.627 213 A CB -1.029 17.855 19.000 -0.194 0.000 0.818 213 A HN 0.460 nan 8.150 nan 0.000 0.445 214 L N 0.910 122.109 121.223 -0.039 0.000 2.046 214 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 214 L C 2.721 179.581 176.870 -0.018 0.000 1.077 214 L CA 2.927 57.754 54.840 -0.022 0.000 0.747 214 L CB -0.784 41.251 42.059 -0.040 0.000 0.896 214 L HN 0.500 nan 8.230 nan 0.000 0.432 215 S N -2.174 113.514 115.700 -0.020 0.000 2.402 215 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 215 S C 2.012 176.612 174.600 -0.000 0.000 1.021 215 S CA 1.183 59.375 58.200 -0.014 0.000 0.974 215 S CB -0.806 62.386 63.200 -0.013 0.000 0.800 215 S HN 0.480 nan 8.310 nan 0.000 0.484 216 S N 2.135 117.839 115.700 0.007 0.000 2.356 216 S HA 0.079 4.547 4.470 -0.002 0.000 0.223 216 S C 1.775 176.426 174.600 0.086 0.000 1.032 216 S CA 1.364 59.583 58.200 0.032 0.000 1.005 216 S CB -0.546 62.668 63.200 0.023 0.000 0.867 216 S HN 0.513 nan 8.310 nan 0.000 0.449 217 I N 1.032 121.657 120.570 0.091 0.000 2.208 217 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 217 I C 2.436 178.524 176.117 -0.048 0.000 1.097 217 I CA 1.196 62.539 61.300 0.072 0.000 1.363 217 I CB -0.203 37.805 38.000 0.013 0.000 1.051 217 I HN 0.147 nan 8.210 nan 0.000 0.413 218 K N 0.512 120.883 120.400 -0.047 0.000 2.097 218 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 218 K C 2.215 178.807 176.600 -0.012 0.000 1.049 218 K CA 1.227 57.480 56.287 -0.057 0.000 0.933 218 K CB -0.221 32.254 32.500 -0.042 0.000 0.717 218 K HN 0.116 nan 8.250 nan 0.000 0.442 219 R N 0.231 120.743 120.500 0.021 0.000 2.066 219 R HA -0.050 4.288 4.340 -0.002 0.000 0.232 219 R C 2.086 178.430 176.300 0.073 0.000 1.131 219 R CA 1.269 57.392 56.100 0.039 0.000 0.955 219 R CB -0.299 30.026 30.300 0.042 0.000 0.851 219 R HN 0.172 nan 8.270 nan 0.000 0.432 220 L N 0.757 122.064 121.223 0.141 0.000 2.079 220 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 220 L C 2.413 179.453 176.870 0.284 0.000 1.081 220 L CA 1.554 56.544 54.840 0.250 0.000 0.752 220 L CB -0.355 41.983 42.059 0.465 0.000 0.896 220 L HN 0.186 nan 8.230 nan 0.000 0.433 221 K N -0.480 120.021 120.400 0.168 0.000 2.211 221 K HA -0.141 4.178 4.320 -0.002 0.000 0.203 221 K C 2.007 178.651 176.600 0.073 0.000 1.050 221 K CA 0.785 57.129 56.287 0.096 0.000 0.945 221 K CB 0.018 32.455 32.500 -0.105 0.000 0.732 221 K HN 0.242 nan 8.250 nan 0.000 0.451 222 E N 0.563 120.790 120.200 0.044 0.000 2.106 222 E HA -0.114 4.234 4.350 -0.002 0.000 0.192 222 E C 2.145 178.756 176.600 0.017 0.000 0.984 222 E CA 0.805 57.218 56.400 0.021 0.000 0.806 222 E CB -0.176 29.528 29.700 0.006 0.000 0.750 222 E HN 0.045 nan 8.360 nan 0.000 0.458 223 V N 0.925 120.852 119.914 0.022 0.000 2.358 223 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 223 V C 2.549 178.657 176.094 0.023 0.000 1.047 223 V CA 1.156 63.438 62.300 -0.031 0.000 1.035 223 V CB -0.466 31.316 31.823 -0.067 0.000 0.658 223 V HN 0.056 nan 8.190 nan 0.000 0.452 224 V N -0.273 119.706 119.914 0.109 0.000 2.343 224 V HA -0.270 3.848 4.120 -0.002 0.000 0.247 224 V C 2.475 178.626 176.094 0.095 0.000 1.051 224 V CA 1.922 64.305 62.300 0.139 0.000 1.036 224 V CB -0.683 31.280 31.823 0.233 0.000 0.654 224 V HN 0.536 nan 8.190 nan 0.000 0.451 225 K N -0.003 120.440 120.400 0.072 0.000 2.063 225 K HA -0.217 4.101 4.320 -0.002 0.000 0.208 225 K C 2.216 178.836 176.600 0.033 0.000 1.048 225 K CA 1.617 57.931 56.287 0.046 0.000 0.928 225 K CB -0.199 32.319 32.500 0.029 0.000 0.713 225 K HN 0.468 nan 8.250 nan 0.000 0.442 226 K N 0.183 120.594 120.400 0.019 0.000 2.098 226 K HA -0.048 4.270 4.320 -0.002 0.000 0.203 226 K C 1.806 178.420 176.600 0.023 0.000 1.051 226 K CA 0.815 57.105 56.287 0.006 0.000 0.957 226 K CB 0.213 32.698 32.500 -0.025 0.000 0.738 226 K HN 0.103 nan 8.250 nan 0.000 0.447 227 E N 0.697 120.923 120.200 0.043 0.000 2.389 227 E HA 0.035 4.383 4.350 -0.002 0.000 0.199 227 E C -0.305 176.371 176.600 0.127 0.000 0.978 227 E CA 0.124 56.591 56.400 0.111 0.000 0.912 227 E CB 0.369 30.186 29.700 0.195 0.000 0.907 227 E HN 0.134 nan 8.360 nan 0.000 0.494 228 K N 1.767 122.226 120.400 0.099 0.000 3.451 228 K HA -0.145 4.173 4.320 -0.002 0.000 0.273 228 K C -2.351 174.289 176.600 0.067 0.000 0.944 228 K CA 0.291 56.622 56.287 0.074 0.000 0.734 228 K CB -1.340 31.190 32.500 0.050 0.000 1.437 228 K HN 0.241 nan 8.250 nan 0.000 0.454 229 P HA 0.220 nan 4.420 nan 0.000 0.278 229 P C 0.380 177.647 177.300 -0.055 0.000 1.258 229 P CA -0.763 62.355 63.100 0.030 0.000 0.811 229 P CB 0.593 32.344 31.700 0.084 0.000 1.063 230 I N -1.145 119.366 120.570 -0.099 0.000 2.529 230 I HA 0.420 4.589 4.170 -0.002 0.000 0.284 230 I C -0.427 175.494 176.117 -0.327 0.000 1.082 230 I CA -0.480 60.692 61.300 -0.213 0.000 1.406 230 I CB 0.100 37.980 38.000 -0.201 0.000 1.405 230 I HN 0.107 nan 8.210 nan 0.000 0.548 231 I N 6.031 126.262 120.570 -0.565 0.000 2.433 231 I HA 0.433 4.602 4.170 -0.002 0.000 0.292 231 I C -0.980 174.490 176.117 -1.079 0.000 1.001 231 I CA -0.361 60.516 61.300 -0.705 0.000 1.119 231 I CB 1.701 39.241 38.000 -0.767 0.000 1.289 231 I HN 0.476 nan 8.210 nan 0.000 0.438 232 F N 5.092 124.647 119.950 -0.659 0.000 2.493 232 F HA 0.536 5.062 4.527 -0.003 0.000 0.329 232 F C -0.223 175.220 175.800 -0.595 0.000 1.126 232 F CA -0.541 57.160 58.000 -0.499 0.000 0.937 232 F CB 1.313 40.256 39.000 -0.096 0.000 1.146 232 F HN 0.173 nan 8.300 nan 0.000 0.442 233 F N 0.325 120.333 119.950 0.096 0.000 2.380 233 F HA 0.480 5.005 4.527 -0.003 0.000 0.319 233 F C 1.542 177.400 175.800 0.097 0.000 1.113 233 F CA -0.348 57.678 58.000 0.044 0.000 1.056 233 F CB 0.688 39.702 39.000 0.023 0.000 1.289 233 F HN 0.606 nan 8.300 nan 0.000 0.515 234 G N -1.080 107.867 108.800 0.246 0.000 2.403 234 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 234 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 234 G C 0.438 175.275 174.900 -0.105 0.000 1.154 234 G CA 0.580 45.714 45.100 0.056 0.000 0.784 234 G HN 0.589 nan 8.290 nan 0.000 0.538 235 H N -0.124 119.088 119.070 0.236 0.000 2.823 235 H HA 0.198 4.753 4.556 -0.002 0.000 0.222 235 H C -1.426 174.006 175.328 0.172 0.000 1.414 235 H CA -0.701 55.420 56.048 0.122 0.000 1.289 235 H CB 0.653 30.259 29.762 -0.260 0.000 1.970 235 H HN 0.183 nan 8.280 nan 0.000 0.517 236 D N 1.626 122.252 120.400 0.376 0.000 2.460 236 D HA 0.169 4.807 4.640 -0.002 0.000 0.232 236 D C 1.179 177.644 176.300 0.274 0.000 1.079 236 D CA -0.453 53.724 54.000 0.294 0.000 0.864 236 D CB 0.739 41.732 40.800 0.321 0.000 1.048 236 D HN 0.266 nan 8.370 nan 0.000 0.523 237 I N 2.598 123.285 120.570 0.195 0.000 2.493 237 I HA -0.163 4.005 4.170 -0.002 0.000 0.254 237 I C 2.218 178.421 176.117 0.143 0.000 1.160 237 I CA 0.842 62.235 61.300 0.155 0.000 1.445 237 I CB 0.190 38.257 38.000 0.112 0.000 1.086 237 I HN 0.500 nan 8.210 nan 0.000 0.433 238 E N 0.271 120.551 120.200 0.133 0.000 2.072 238 E HA -0.272 4.076 4.350 -0.002 0.000 0.190 238 E C 2.162 178.841 176.600 0.131 0.000 0.982 238 E CA 0.956 57.422 56.400 0.109 0.000 0.803 238 E CB 0.058 29.806 29.700 0.080 0.000 0.755 238 E HN 0.495 nan 8.360 nan 0.000 0.453 239 Q N 0.509 120.416 119.800 0.178 0.000 2.212 239 Q HA -0.161 4.178 4.340 -0.002 0.000 0.199 239 Q C 2.030 178.174 176.000 0.239 0.000 0.950 239 Q CA 0.981 56.902 55.803 0.197 0.000 0.863 239 Q CB 0.043 28.936 28.738 0.258 0.000 0.944 239 Q HN 0.277 nan 8.270 nan 0.000 0.465 240 E N 0.482 120.868 120.200 0.309 0.000 2.086 240 E HA -0.268 4.081 4.350 -0.002 0.000 0.205 240 E C 1.465 178.252 176.600 0.312 0.000 1.027 240 E CA 1.423 58.076 56.400 0.422 0.000 0.830 240 E CB 0.093 30.010 29.700 0.362 0.000 0.751 240 E HN 0.111 nan 8.360 nan 0.000 0.456 241 K N 0.059 120.576 120.400 0.196 0.000 2.366 241 K HA -0.018 4.300 4.320 -0.002 0.000 0.198 241 K C 2.012 178.678 176.600 0.109 0.000 1.044 241 K CA 1.050 57.421 56.287 0.140 0.000 0.973 241 K CB 0.224 32.782 32.500 0.096 0.000 0.767 241 K HN 0.228 nan 8.250 nan 0.000 0.475 242 S N -0.839 114.923 115.700 0.104 0.000 2.540 242 S HA 0.069 4.538 4.470 -0.002 0.000 0.218 242 S C 0.828 175.457 174.600 0.048 0.000 0.977 242 S CA -0.674 57.564 58.200 0.064 0.000 0.918 242 S CB -0.483 62.746 63.200 0.049 0.000 0.806 242 S HN 0.058 nan 8.310 nan 0.000 0.496 243 C N 3.638 122.977 119.300 0.065 0.000 2.632 243 C HA 0.369 4.828 4.460 -0.002 0.000 0.415 243 C C 1.070 176.008 174.990 -0.086 0.000 1.332 243 C CA -0.767 58.211 59.018 -0.067 0.000 1.874 243 C CB -0.678 26.957 27.740 -0.176 0.000 2.596 243 C HN 0.522 nan 8.230 nan 0.000 0.590 244 R N 2.103 122.497 120.500 -0.178 0.000 2.401 244 R HA 0.432 4.770 4.340 -0.002 0.000 0.299 244 R C -0.061 176.197 176.300 -0.070 0.000 1.064 244 R CA -0.072 55.962 56.100 -0.111 0.000 1.000 244 R CB 0.359 30.582 30.300 -0.129 0.000 0.973 244 R HN 0.724 nan 8.270 nan 0.000 0.438 245 V N 0.762 120.729 119.914 0.090 0.000 2.919 245 V HA 0.456 4.575 4.120 -0.002 0.000 0.316 245 V C -0.019 176.255 176.094 0.300 0.000 1.077 245 V CA -1.364 61.096 62.300 0.266 0.000 0.977 245 V CB 1.390 33.417 31.823 0.340 0.000 1.039 245 V HN 0.632 nan 8.190 nan 0.000 0.441 246 F N 5.076 125.195 119.950 0.282 0.000 2.604 246 F HA 0.266 4.791 4.527 -0.003 0.000 0.390 246 F C -0.922 174.960 175.800 0.136 0.000 1.053 246 F CA -0.772 57.372 58.000 0.240 0.000 1.256 246 F CB 0.774 39.839 39.000 0.109 0.000 0.996 246 F HN 0.579 nan 8.300 nan 0.000 0.564 247 P HA -0.012 nan 4.420 nan 0.000 0.249 247 P C -0.509 176.730 177.300 -0.101 0.000 1.229 247 P CA 0.469 62.963 63.100 -1.011 0.000 0.788 247 P CB 0.070 31.281 31.700 -0.814 0.000 1.072 248 E N 0.572 120.782 120.200 0.016 0.000 2.374 248 E HA 0.254 4.602 4.350 -0.002 0.000 0.260 248 E C -0.363 176.353 176.600 0.193 0.000 1.101 248 E CA -0.190 56.222 56.400 0.020 0.000 0.907 248 E CB 0.310 29.964 29.700 -0.077 0.000 1.014 248 E HN 0.242 nan 8.360 nan 0.000 0.427 249 Y N -1.359 118.931 120.300 -0.017 0.000 2.644 249 Y HA 0.640 5.189 4.550 -0.003 0.000 0.338 249 Y C -0.617 175.215 175.900 -0.114 0.000 1.119 249 Y CA -1.315 56.700 58.100 -0.141 0.000 1.060 249 Y CB 0.687 38.818 38.460 -0.549 0.000 1.294 249 Y HN 0.486 nan 8.280 nan 0.000 0.472 250 I N 0.000 120.636 120.570 0.110 0.000 2.984 250 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 250 I CA 0.000 61.329 61.300 0.048 0.000 1.566 250 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494