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 2fnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEFAYSEPC LDKEDKKAVL EVLNSKQLTQ GKRSLLFEEA LCEFLGVKHA DATA SEQUENCE LVFNSATSAL LTLYRNFSEF SADRNEIITT PISFVATANM LLESGYTPVF DATA SEQUENCE AGIKNDGNID ELALEKLINE RTKAIVSVDY AGKSVEVESV QKLCKKHSLS DATA SEQUENCE FLSDSSHALG SEYQNKKVGG FALASVFSFH AIKPITTAEG GAVVTNDSEL DATA SEQUENCE HEKMKLFRSH GMLKKDFFEG EVKSIGHNFR LNEIQSALGL SQLKKAPFLM DATA SEQUENCE QKREEAALTY DRIFKDNPYF TPLHPLLKDK SSNHLYPILM HQKFFTCKKL DATA SEQUENCE ILESLHKRGI LAQVHYKPIY QYQLYQQLFN TAPLKSAEDF YHAEISLPCH DATA SEQUENCE ANLNLESVQN IAHSVLKTFE SFK 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 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 K N 3.353 123.690 120.400 -0.106 0.000 2.383 2 K HA 0.225 4.545 4.320 0.001 0.000 0.286 2 K C -0.928 175.463 176.600 -0.349 0.000 1.051 2 K CA 0.342 56.474 56.287 -0.259 0.000 0.974 2 K CB 0.644 32.979 32.500 -0.274 0.000 0.968 2 K HN 0.545 nan 8.250 nan 0.000 0.475 3 E N 3.458 123.416 120.200 -0.403 0.000 2.183 3 E HA 0.231 4.582 4.350 0.001 0.000 0.271 3 E C -1.166 175.189 176.600 -0.408 0.000 0.919 3 E CA -0.692 55.537 56.400 -0.285 0.000 0.781 3 E CB 1.217 30.837 29.700 -0.134 0.000 1.140 3 E HN 0.348 nan 8.360 nan 0.000 0.402 4 F N 1.679 121.632 119.950 0.005 0.000 2.347 4 F HA 0.369 4.897 4.527 0.001 0.000 0.366 4 F C 0.611 176.434 175.800 0.038 0.000 1.107 4 F CA -0.762 57.265 58.000 0.045 0.000 1.058 4 F CB 1.231 40.267 39.000 0.059 0.000 1.236 4 F HN 0.443 nan 8.300 nan 0.000 0.456 5 A N 2.914 125.832 122.820 0.163 0.000 2.425 5 A HA 0.126 4.447 4.320 0.001 0.000 0.242 5 A C 0.822 178.521 177.584 0.191 0.000 1.077 5 A CA -0.250 51.849 52.037 0.103 0.000 0.781 5 A CB 0.034 19.020 19.000 -0.024 0.000 1.020 5 A HN 0.906 nan 8.150 nan 0.000 0.494 6 Y N 0.705 121.078 120.300 0.122 0.000 2.293 6 Y HA 0.279 4.830 4.550 0.001 0.000 0.291 6 Y C 0.829 176.825 175.900 0.161 0.000 1.137 6 Y CA 0.821 59.000 58.100 0.131 0.000 1.202 6 Y CB -0.176 38.345 38.460 0.102 0.000 0.990 6 Y HN 0.533 nan 8.280 nan 0.000 0.537 7 S N -0.323 115.120 115.700 -0.428 0.000 2.570 7 S HA 0.551 5.022 4.470 0.001 0.000 0.270 7 S C -1.626 172.761 174.600 -0.356 0.000 1.149 7 S CA -0.509 57.524 58.200 -0.280 0.000 0.837 7 S CB 1.692 64.672 63.200 -0.367 0.000 1.124 7 S HN 0.585 nan 8.310 nan 0.000 0.465 8 E N 1.556 121.534 120.200 -0.369 0.000 2.407 8 E HA 0.557 4.908 4.350 0.001 0.000 0.279 8 E C -3.152 173.313 176.600 -0.225 0.000 1.012 8 E CA -2.083 54.114 56.400 -0.337 0.000 0.800 8 E CB 1.534 30.967 29.700 -0.444 0.000 1.276 8 E HN 0.376 nan 8.360 nan 0.000 0.452 9 P HA 0.154 nan 4.420 nan 0.000 0.275 9 P C -0.417 176.840 177.300 -0.071 0.000 1.228 9 P CA -0.400 62.651 63.100 -0.081 0.000 0.786 9 P CB 0.581 32.234 31.700 -0.077 0.000 0.927 10 C N 3.471 122.760 119.300 -0.018 0.000 3.003 10 C HA 0.376 4.837 4.460 0.001 0.000 0.241 10 C C 0.100 175.104 174.990 0.023 0.000 1.224 10 C CA -0.427 58.603 59.018 0.020 0.000 1.560 10 C CB -1.280 26.506 27.740 0.076 0.000 1.768 10 C HN 0.429 nan 8.230 nan 0.000 0.440 11 L N 3.243 124.464 121.223 -0.003 0.000 2.399 11 L HA 0.579 4.920 4.340 0.001 0.000 0.266 11 L C 0.370 177.236 176.870 -0.006 0.000 1.114 11 L CA 0.847 55.678 54.840 -0.014 0.000 0.804 11 L CB 0.810 42.849 42.059 -0.034 0.000 1.146 11 L HN 0.635 nan 8.230 nan 0.000 0.451 12 D N -0.328 120.062 120.400 -0.017 0.000 2.727 12 D HA 0.293 4.934 4.640 0.001 0.000 0.264 12 D C 0.406 176.685 176.300 -0.035 0.000 1.101 12 D CA -0.676 53.312 54.000 -0.020 0.000 1.122 12 D CB 0.581 41.366 40.800 -0.024 0.000 1.390 12 D HN 0.440 nan 8.370 nan 0.000 0.606 13 K N -0.578 119.800 120.400 -0.036 0.000 2.211 13 K HA -0.098 4.223 4.320 0.001 0.000 0.203 13 K C 1.103 177.676 176.600 -0.046 0.000 1.050 13 K CA 1.125 57.389 56.287 -0.038 0.000 0.945 13 K CB -0.157 32.323 32.500 -0.034 0.000 0.732 13 K HN 0.209 nan 8.250 nan 0.000 0.451 14 E N 1.650 121.817 120.200 -0.055 0.000 2.072 14 E HA -0.136 4.215 4.350 0.001 0.000 0.191 14 E C 1.633 178.192 176.600 -0.068 0.000 0.985 14 E CA 1.382 57.745 56.400 -0.062 0.000 0.801 14 E CB -0.169 29.487 29.700 -0.073 0.000 0.750 14 E HN 0.333 nan 8.360 nan 0.000 0.452 15 D N 0.635 120.993 120.400 -0.070 0.000 2.123 15 D HA -0.145 4.496 4.640 0.001 0.000 0.196 15 D C 1.605 177.862 176.300 -0.072 0.000 0.992 15 D CA 1.123 55.075 54.000 -0.081 0.000 0.833 15 D CB -0.098 40.657 40.800 -0.075 0.000 0.954 15 D HN 0.178 nan 8.370 nan 0.000 0.455 16 K N 0.645 121.010 120.400 -0.057 0.000 2.062 16 K HA -0.076 4.245 4.320 0.001 0.000 0.205 16 K C 2.092 178.664 176.600 -0.047 0.000 1.051 16 K CA 0.606 56.864 56.287 -0.049 0.000 0.941 16 K CB 0.045 32.521 32.500 -0.040 0.000 0.719 16 K HN 0.009 nan 8.250 nan 0.000 0.440 17 K N 1.244 121.615 120.400 -0.047 0.000 2.063 17 K HA -0.153 4.167 4.320 0.001 0.000 0.208 17 K C 2.146 178.717 176.600 -0.049 0.000 1.048 17 K CA 1.354 57.615 56.287 -0.044 0.000 0.928 17 K CB -0.122 32.352 32.500 -0.043 0.000 0.713 17 K HN 0.129 nan 8.250 nan 0.000 0.442 18 A N 0.746 123.529 122.820 -0.061 0.000 1.902 18 A HA -0.113 4.207 4.320 0.001 0.000 0.217 18 A C 2.255 179.799 177.584 -0.067 0.000 1.181 18 A CA 1.669 53.664 52.037 -0.070 0.000 0.623 18 A CB -0.644 18.300 19.000 -0.094 0.000 0.818 18 A HN 0.186 nan 8.150 nan 0.000 0.443 19 V N -0.263 119.611 119.914 -0.066 0.000 2.295 19 V HA -0.230 3.891 4.120 0.001 0.000 0.246 19 V C 2.497 178.566 176.094 -0.042 0.000 1.049 19 V CA 1.942 64.207 62.300 -0.057 0.000 1.024 19 V CB -0.785 31.004 31.823 -0.056 0.000 0.648 19 V HN 0.608 nan 8.190 nan 0.000 0.447 20 L N 0.418 121.618 121.223 -0.038 0.000 2.042 20 L HA -0.204 4.137 4.340 0.001 0.000 0.210 20 L C 2.346 179.200 176.870 -0.027 0.000 1.076 20 L CA 1.988 56.810 54.840 -0.030 0.000 0.749 20 L CB -0.777 41.266 42.059 -0.028 0.000 0.893 20 L HN 0.398 nan 8.230 nan 0.000 0.432 21 E N -1.019 119.162 120.200 -0.031 0.000 2.097 21 E HA -0.231 4.120 4.350 0.001 0.000 0.196 21 E C 2.135 178.720 176.600 -0.024 0.000 1.000 21 E CA 1.737 58.120 56.400 -0.027 0.000 0.804 21 E CB -0.256 29.425 29.700 -0.032 0.000 0.740 21 E HN 0.448 nan 8.360 nan 0.000 0.454 22 V N 1.373 121.270 119.914 -0.029 0.000 2.358 22 V HA -0.238 3.883 4.120 0.001 0.000 0.246 22 V C 2.256 178.340 176.094 -0.017 0.000 1.047 22 V CA 1.402 63.688 62.300 -0.023 0.000 1.035 22 V CB -0.435 31.371 31.823 -0.029 0.000 0.658 22 V HN 0.280 nan 8.190 nan 0.000 0.452 23 L N 0.378 121.590 121.223 -0.018 0.000 2.265 23 L HA -0.125 4.216 4.340 0.001 0.000 0.215 23 L C 2.040 178.904 176.870 -0.010 0.000 1.117 23 L CA 1.088 55.920 54.840 -0.013 0.000 0.782 23 L CB -0.627 41.423 42.059 -0.015 0.000 0.914 23 L HN 0.392 nan 8.230 nan 0.000 0.441 24 N N -0.433 118.260 118.700 -0.012 0.000 2.467 24 N HA -0.023 4.718 4.740 0.001 0.000 0.184 24 N C 0.795 176.301 175.510 -0.007 0.000 1.106 24 N CA 0.379 53.423 53.050 -0.010 0.000 0.892 24 N CB 0.155 38.635 38.487 -0.011 0.000 0.969 24 N HN 0.334 nan 8.380 nan 0.000 0.454 25 S N -0.380 115.316 115.700 -0.007 0.000 2.690 25 S HA 0.368 4.839 4.470 0.001 0.000 0.291 25 S C 0.833 175.433 174.600 -0.000 0.000 1.138 25 S CA -0.623 57.575 58.200 -0.004 0.000 1.013 25 S CB 1.894 65.092 63.200 -0.005 0.000 1.053 25 S HN -0.186 nan 8.310 nan 0.000 0.539 26 K N 0.160 120.562 120.400 0.003 0.000 2.444 26 K HA 0.189 4.510 4.320 0.001 0.000 0.193 26 K C 0.065 176.670 176.600 0.009 0.000 1.024 26 K CA 0.317 56.609 56.287 0.007 0.000 1.077 26 K CB -0.349 32.157 32.500 0.010 0.000 0.833 26 K HN 0.642 nan 8.250 nan 0.000 0.517 27 Q N 1.106 120.910 119.800 0.007 0.000 2.506 27 Q HA 0.262 4.603 4.340 0.001 0.000 0.242 27 Q C 0.382 176.386 176.000 0.006 0.000 1.060 27 Q CA -0.002 55.806 55.803 0.009 0.000 0.826 27 Q CB 0.599 29.343 28.738 0.010 0.000 1.169 27 Q HN 0.068 nan 8.270 nan 0.000 0.521 28 L N 1.064 122.292 121.223 0.008 0.000 2.529 28 L HA 0.291 4.632 4.340 0.001 0.000 0.223 28 L C 0.751 177.628 176.870 0.011 0.000 1.113 28 L CA 0.329 55.173 54.840 0.007 0.000 0.861 28 L CB 0.544 42.608 42.059 0.008 0.000 1.012 28 L HN 0.499 nan 8.230 nan 0.000 0.461 29 T N -1.909 112.653 114.554 0.013 0.000 2.792 29 T HA 0.246 4.596 4.350 0.001 0.000 0.303 29 T C -1.208 173.499 174.700 0.013 0.000 1.310 29 T CA -0.388 61.722 62.100 0.017 0.000 1.007 29 T CB 1.422 70.303 68.868 0.022 0.000 1.335 29 T HN 0.185 nan 8.240 nan 0.000 0.504 30 Q N -0.105 119.702 119.800 0.012 0.000 2.451 30 Q HA -0.145 4.196 4.340 0.001 0.000 0.305 30 Q C 0.172 176.177 176.000 0.008 0.000 1.345 30 Q CA 0.859 56.665 55.803 0.005 0.000 0.854 30 Q CB -1.723 27.013 28.738 -0.003 0.000 1.162 30 Q HN 0.873 nan 8.270 nan 0.000 0.440 31 G N -0.589 108.219 108.800 0.014 0.000 3.211 31 G HA2 0.426 4.386 3.960 0.001 0.000 0.262 31 G HA3 0.426 4.386 3.960 0.001 0.000 0.262 31 G C 0.056 174.968 174.900 0.021 0.000 1.352 31 G CA -0.664 44.445 45.100 0.015 0.000 1.004 31 G HN 0.060 nan 8.290 nan 0.000 0.559 32 K N -0.444 119.967 120.400 0.019 0.000 2.217 32 K HA 0.020 4.341 4.320 0.001 0.000 0.202 32 K C 2.558 179.175 176.600 0.030 0.000 1.051 32 K CA 0.352 56.652 56.287 0.023 0.000 0.952 32 K CB 0.054 32.564 32.500 0.016 0.000 0.736 32 K HN 0.200 nan 8.250 nan 0.000 0.453 33 R N 0.762 121.276 120.500 0.024 0.000 2.092 33 R HA -0.077 4.264 4.340 0.001 0.000 0.231 33 R C 2.548 178.892 176.300 0.073 0.000 1.119 33 R CA 1.693 57.807 56.100 0.024 0.000 0.970 33 R CB -0.511 29.784 30.300 -0.009 0.000 0.864 33 R HN 0.265 nan 8.270 nan 0.000 0.440 34 S N 1.119 116.868 115.700 0.082 0.000 2.382 34 S HA -0.078 4.393 4.470 0.001 0.000 0.228 34 S C 2.111 176.786 174.600 0.125 0.000 1.027 34 S CA 0.627 58.909 58.200 0.137 0.000 0.991 34 S CB -0.312 62.942 63.200 0.090 0.000 0.823 34 S HN 0.076 nan 8.310 nan 0.000 0.469 35 L N 1.427 122.697 121.223 0.079 0.000 2.046 35 L HA 0.080 4.421 4.340 0.001 0.000 0.208 35 L C 2.547 179.463 176.870 0.078 0.000 1.077 35 L CA 1.542 56.422 54.840 0.067 0.000 0.747 35 L CB -1.418 40.671 42.059 0.050 0.000 0.896 35 L HN 0.394 nan 8.230 nan 0.000 0.432 36 L N -1.863 119.410 121.223 0.083 0.000 2.046 36 L HA -0.276 4.064 4.340 0.001 0.000 0.208 36 L C 2.503 179.459 176.870 0.143 0.000 1.077 36 L CA 1.001 55.891 54.840 0.083 0.000 0.747 36 L CB -0.644 41.448 42.059 0.056 0.000 0.896 36 L HN 0.155 nan 8.230 nan 0.000 0.432 37 F N 1.270 121.199 119.950 -0.035 0.000 2.102 37 F HA -0.190 4.338 4.527 0.001 0.000 0.298 37 F C 2.378 178.160 175.800 -0.029 0.000 1.105 37 F CA 1.608 59.570 58.000 -0.063 0.000 1.239 37 F CB -0.445 38.503 39.000 -0.088 0.000 0.991 37 F HN 0.099 nan 8.300 nan 0.000 0.474 38 E N 0.002 120.183 120.200 -0.031 0.000 2.085 38 E HA -0.239 4.111 4.350 0.001 0.000 0.194 38 E C 2.086 178.668 176.600 -0.031 0.000 0.994 38 E CA 1.707 58.049 56.400 -0.096 0.000 0.801 38 E CB -0.276 29.421 29.700 -0.005 0.000 0.743 38 E HN 0.548 nan 8.360 nan 0.000 0.453 39 E N 0.477 120.689 120.200 0.019 0.000 2.077 39 E HA -0.182 4.169 4.350 0.001 0.000 0.193 39 E C 2.065 178.680 176.600 0.025 0.000 0.989 39 E CA 0.923 57.336 56.400 0.021 0.000 0.800 39 E CB -0.114 29.605 29.700 0.032 0.000 0.746 39 E HN 0.243 nan 8.360 nan 0.000 0.452 40 A N 0.924 123.773 122.820 0.047 0.000 1.930 40 A HA -0.135 4.185 4.320 0.001 0.000 0.217 40 A C 2.148 179.767 177.584 0.058 0.000 1.175 40 A CA 0.931 53.007 52.037 0.065 0.000 0.627 40 A CB -0.501 18.556 19.000 0.096 0.000 0.815 40 A HN 0.125 nan 8.150 nan 0.000 0.443 41 L N -0.941 120.272 121.223 -0.017 0.000 2.056 41 L HA -0.236 4.104 4.340 0.001 0.000 0.207 41 L C 2.712 179.604 176.870 0.036 0.000 1.078 41 L CA 1.222 56.045 54.840 -0.029 0.000 0.749 41 L CB -0.671 41.289 42.059 -0.165 0.000 0.901 41 L HN 0.476 nan 8.230 nan 0.000 0.433 42 C N -0.179 119.124 119.300 0.006 0.000 2.413 42 C HA -0.138 4.323 4.460 0.001 0.000 0.276 42 C C 2.757 177.750 174.990 0.005 0.000 1.236 42 C CA 0.613 59.627 59.018 -0.008 0.000 1.735 42 C CB -0.723 26.995 27.740 -0.037 0.000 2.031 42 C HN 0.513 nan 8.230 nan 0.000 0.474 43 E N 0.006 120.227 120.200 0.034 0.000 2.072 43 E HA -0.138 4.212 4.350 0.001 0.000 0.191 43 E C 1.819 178.462 176.600 0.072 0.000 0.985 43 E CA 0.952 57.376 56.400 0.040 0.000 0.801 43 E CB -0.691 29.040 29.700 0.051 0.000 0.750 43 E HN 0.735 nan 8.360 nan 0.000 0.452 44 F N 1.227 121.154 119.950 -0.038 0.000 2.134 44 F HA -0.113 4.415 4.527 0.001 0.000 0.299 44 F C 2.007 177.777 175.800 -0.050 0.000 1.097 44 F CA 1.220 59.198 58.000 -0.037 0.000 1.264 44 F CB -0.021 38.954 39.000 -0.042 0.000 1.001 44 F HN -0.092 nan 8.300 nan 0.000 0.479 45 L N -0.513 120.706 121.223 -0.007 0.000 2.529 45 L HA 0.263 4.604 4.340 0.001 0.000 0.223 45 L C 1.475 178.267 176.870 -0.129 0.000 1.113 45 L CA 0.496 55.270 54.840 -0.110 0.000 0.861 45 L CB -0.788 41.262 42.059 -0.014 0.000 1.012 45 L HN 0.315 nan 8.230 nan 0.000 0.461 46 G N 1.629 110.370 108.800 -0.098 0.000 2.295 46 G HA2 -0.221 3.740 3.960 0.001 0.000 0.287 46 G HA3 -0.221 3.740 3.960 0.001 0.000 0.287 46 G C 0.051 174.891 174.900 -0.099 0.000 1.055 46 G CA 0.404 45.446 45.100 -0.097 0.000 0.922 46 G HN 0.278 nan 8.290 nan 0.000 0.503 47 V N -3.756 116.107 119.914 -0.084 0.000 3.019 47 V HA 0.760 4.881 4.120 0.001 0.000 0.317 47 V C 1.398 177.413 176.094 -0.132 0.000 1.094 47 V CA -0.201 62.044 62.300 -0.092 0.000 1.000 47 V CB 1.858 33.651 31.823 -0.051 0.000 1.060 47 V HN 0.160 nan 8.190 nan 0.000 0.443 48 K N -0.445 119.836 120.400 -0.199 0.000 2.103 48 K HA 0.058 4.378 4.320 0.001 0.000 0.204 48 K C 0.199 176.434 176.600 -0.608 0.000 1.052 48 K CA 0.991 57.024 56.287 -0.423 0.000 0.945 48 K CB 0.060 32.244 32.500 -0.528 0.000 0.722 48 K HN 0.882 nan 8.250 nan 0.000 0.443 49 H N -1.697 117.286 119.070 -0.146 0.000 2.851 49 H HA 0.551 5.108 4.556 0.001 0.000 0.372 49 H C -1.375 173.904 175.328 -0.082 0.000 1.158 49 H CA -0.696 55.190 56.048 -0.271 0.000 1.159 49 H CB 2.138 31.573 29.762 -0.544 0.000 1.757 49 H HN 0.166 nan 8.280 nan 0.000 0.546 50 A N 2.631 125.520 122.820 0.115 0.000 2.520 50 A HA 0.674 4.995 4.320 0.001 0.000 0.298 50 A C -1.475 176.247 177.584 0.231 0.000 1.051 50 A CA -0.594 51.544 52.037 0.167 0.000 0.690 50 A CB 1.431 20.469 19.000 0.062 0.000 1.281 50 A HN 0.480 nan 8.150 nan 0.000 0.402 51 L N 2.198 123.564 121.223 0.238 0.000 2.410 51 L HA 0.668 5.009 4.340 0.001 0.000 0.270 51 L C -0.234 176.696 176.870 0.100 0.000 0.983 51 L CA -1.134 53.776 54.840 0.115 0.000 0.822 51 L CB 2.139 44.249 42.059 0.085 0.000 1.285 51 L HN 0.694 nan 8.230 nan 0.000 0.409 52 V N -0.805 119.076 119.914 -0.055 0.000 2.713 52 V HA 0.660 4.780 4.120 0.001 0.000 0.307 52 V C -0.676 175.339 176.094 -0.132 0.000 1.052 52 V CA -0.451 61.905 62.300 0.094 0.000 0.967 52 V CB 1.622 33.529 31.823 0.141 0.000 1.019 52 V HN 0.511 nan 8.190 nan 0.000 0.459 53 F N 1.387 121.441 119.950 0.173 0.000 2.650 53 F HA 0.452 4.980 4.527 0.002 0.000 0.320 53 F C 1.209 177.097 175.800 0.147 0.000 1.091 53 F CA -0.555 57.533 58.000 0.148 0.000 0.962 53 F CB 1.960 41.008 39.000 0.080 0.000 1.363 53 F HN 0.648 nan 8.300 nan 0.000 0.482 54 N N -0.190 118.709 118.700 0.331 0.000 2.381 54 N HA -0.023 4.717 4.740 0.001 0.000 0.182 54 N C -0.218 175.391 175.510 0.166 0.000 1.025 54 N CA 1.003 54.184 53.050 0.219 0.000 0.888 54 N CB 0.118 38.721 38.487 0.194 0.000 0.965 54 N HN 0.491 nan 8.380 nan 0.000 0.438 55 S N -3.497 112.277 115.700 0.123 0.000 2.588 55 S HA 0.670 5.141 4.470 0.001 0.000 0.269 55 S C 0.287 174.854 174.600 -0.055 0.000 1.157 55 S CA -0.567 57.659 58.200 0.042 0.000 0.824 55 S CB 1.019 64.220 63.200 0.002 0.000 1.126 55 S HN 0.129 nan 8.310 nan 0.000 0.464 56 A N 1.020 123.779 122.820 -0.102 0.000 2.066 56 A HA 0.126 4.447 4.320 0.001 0.000 0.218 56 A C 1.879 179.312 177.584 -0.251 0.000 1.157 56 A CA 1.944 53.860 52.037 -0.201 0.000 0.670 56 A CB -1.480 17.404 19.000 -0.193 0.000 0.804 56 A HN 0.893 nan 8.150 nan 0.000 0.453 57 T N -0.061 114.381 114.554 -0.187 0.000 2.777 57 T HA -0.094 4.257 4.350 0.001 0.000 0.266 57 T C 2.220 176.707 174.700 -0.355 0.000 1.040 57 T CA 1.680 63.656 62.100 -0.206 0.000 1.141 57 T CB -0.236 68.574 68.868 -0.097 0.000 0.868 57 T HN 0.484 nan 8.240 nan 0.000 0.444 58 S N 1.348 116.780 115.700 -0.447 0.000 2.383 58 S HA 0.004 4.474 4.470 0.001 0.000 0.227 58 S C 2.574 176.740 174.600 -0.723 0.000 1.026 58 S CA 0.863 58.601 58.200 -0.770 0.000 0.981 58 S CB -0.494 62.167 63.200 -0.899 0.000 0.818 58 S HN 0.585 nan 8.310 nan 0.000 0.472 59 A N 1.541 123.886 122.820 -0.791 0.000 1.877 59 A HA -0.032 4.289 4.320 0.001 0.000 0.216 59 A C 2.119 179.250 177.584 -0.754 0.000 1.186 59 A CA 1.187 52.533 52.037 -1.151 0.000 0.620 59 A CB -0.762 17.760 19.000 -0.798 0.000 0.822 59 A HN 0.441 nan 8.150 nan 0.000 0.443 60 L N -1.175 119.676 121.223 -0.621 0.000 2.017 60 L HA -0.193 4.148 4.340 0.001 0.000 0.208 60 L C 2.578 178.974 176.870 -0.791 0.000 1.073 60 L CA 1.369 55.742 54.840 -0.779 0.000 0.745 60 L CB -0.530 41.111 42.059 -0.697 0.000 0.894 60 L HN 0.486 nan 8.230 nan 0.000 0.432 61 L N -0.606 120.341 121.223 -0.459 0.000 2.012 61 L HA -0.215 4.126 4.340 0.001 0.000 0.210 61 L C 2.460 179.236 176.870 -0.158 0.000 1.073 61 L CA 2.160 56.888 54.840 -0.187 0.000 0.748 61 L CB -0.782 41.230 42.059 -0.077 0.000 0.891 61 L HN 0.166 nan 8.230 nan 0.000 0.431 62 T N -0.155 114.282 114.554 -0.196 0.000 2.746 62 T HA -0.193 4.157 4.350 0.001 0.000 0.267 62 T C 1.770 176.310 174.700 -0.266 0.000 1.039 62 T CA 1.730 63.702 62.100 -0.214 0.000 1.142 62 T CB -0.418 68.472 68.868 0.037 0.000 0.866 62 T HN 0.325 nan 8.240 nan 0.000 0.444 63 L N 0.228 121.290 121.223 -0.269 0.000 2.027 63 L HA 0.019 4.360 4.340 0.001 0.000 0.206 63 L C 2.072 179.012 176.870 0.117 0.000 1.074 63 L CA 1.611 56.374 54.840 -0.128 0.000 0.745 63 L CB -0.901 41.011 42.059 -0.244 0.000 0.898 63 L HN 0.407 nan 8.230 nan 0.000 0.433 64 Y N -0.901 119.398 120.300 -0.002 0.000 2.274 64 Y HA -0.171 4.381 4.550 0.002 0.000 0.290 64 Y C 2.498 178.588 175.900 0.316 0.000 1.145 64 Y CA 0.231 58.437 58.100 0.177 0.000 1.203 64 Y CB -0.103 38.417 38.460 0.099 0.000 0.984 64 Y HN 0.142 nan 8.280 nan 0.000 0.533 65 R N 0.266 120.885 120.500 0.199 0.000 2.153 65 R HA -0.056 4.284 4.340 0.001 0.000 0.218 65 R C 0.801 177.071 176.300 -0.049 0.000 1.072 65 R CA 0.944 57.058 56.100 0.024 0.000 0.990 65 R CB -0.433 29.693 30.300 -0.291 0.000 0.889 65 R HN 0.479 nan 8.270 nan 0.000 0.452 66 N N -0.382 118.290 118.700 -0.046 0.000 2.273 66 N HA 0.001 4.742 4.740 0.001 0.000 0.192 66 N C 1.191 176.719 175.510 0.030 0.000 1.132 66 N CA -0.061 52.956 53.050 -0.055 0.000 0.887 66 N CB 0.061 38.482 38.487 -0.111 0.000 1.048 66 N HN 0.165 nan 8.380 nan 0.000 0.490 67 F N -0.274 119.682 119.950 0.010 0.000 2.269 67 F HA 0.191 4.719 4.527 0.000 0.000 0.301 67 F C 0.650 176.472 175.800 0.036 0.000 1.082 67 F CA 0.159 58.171 58.000 0.020 0.000 1.360 67 F CB -0.072 38.937 39.000 0.014 0.000 1.041 67 F HN -0.162 nan 8.300 nan 0.000 0.512 68 S N -0.278 114.929 115.700 -0.821 0.000 2.547 68 S HA 0.224 4.695 4.470 0.001 0.000 0.270 68 S C -1.059 173.343 174.600 -0.331 0.000 1.150 68 S CA -0.993 56.845 58.200 -0.604 0.000 0.850 68 S CB 1.115 63.788 63.200 -0.879 0.000 1.118 68 S HN 0.223 nan 8.310 nan 0.000 0.461 69 E N 1.659 121.760 120.200 -0.165 0.000 2.413 69 E HA 0.107 4.457 4.350 0.001 0.000 0.263 69 E C -0.579 176.000 176.600 -0.035 0.000 1.015 69 E CA 0.180 56.546 56.400 -0.057 0.000 0.916 69 E CB 0.319 29.999 29.700 -0.034 0.000 0.947 69 E HN 0.528 nan 8.360 nan 0.000 0.440 70 F N 1.845 121.738 119.950 -0.095 0.000 2.443 70 F HA 0.073 4.599 4.527 -0.002 0.000 0.353 70 F C 0.378 176.120 175.800 -0.095 0.000 1.101 70 F CA 0.114 58.045 58.000 -0.116 0.000 1.226 70 F CB 0.893 39.791 39.000 -0.170 0.000 1.140 70 F HN 0.134 nan 8.300 nan 0.000 0.557 71 S N 4.603 119.739 115.700 -0.939 0.000 2.532 71 S HA 0.623 5.093 4.470 0.001 0.000 0.299 71 S C 0.569 174.539 174.600 -1.050 0.000 1.105 71 S CA -0.239 57.542 58.200 -0.698 0.000 1.018 71 S CB 1.413 64.403 63.200 -0.350 0.000 1.021 71 S HN 1.004 nan 8.310 nan 0.000 0.483 72 A N 3.374 125.888 122.820 -0.509 0.000 2.076 72 A HA -0.045 4.276 4.320 0.001 0.000 0.220 72 A C 1.383 178.852 177.584 -0.192 0.000 1.160 72 A CA 1.687 53.593 52.037 -0.219 0.000 0.653 72 A CB -0.436 18.582 19.000 0.030 0.000 0.801 72 A HN 0.857 nan 8.150 nan 0.000 0.455 73 D N -0.791 119.488 120.400 -0.201 0.000 2.347 73 D HA 0.028 4.669 4.640 0.001 0.000 0.213 73 D C 0.573 176.798 176.300 -0.125 0.000 0.985 73 D CA 0.528 54.455 54.000 -0.122 0.000 0.879 73 D CB 0.063 40.807 40.800 -0.093 0.000 0.919 73 D HN 0.387 nan 8.370 nan 0.000 0.526 74 R N 0.801 121.178 120.500 -0.204 0.000 2.681 74 R HA 0.180 4.521 4.340 0.001 0.000 0.277 74 R C 0.057 176.309 176.300 -0.081 0.000 1.563 74 R CA -0.082 55.947 56.100 -0.118 0.000 1.673 74 R CB -0.152 30.090 30.300 -0.097 0.000 1.258 74 R HN 0.128 nan 8.270 nan 0.000 0.650 75 N N -1.257 117.424 118.700 -0.032 0.000 2.205 75 N HA 0.030 4.771 4.740 0.001 0.000 0.201 75 N C -0.392 175.287 175.510 0.283 0.000 1.128 75 N CA -0.391 52.713 53.050 0.090 0.000 0.867 75 N CB 0.703 39.230 38.487 0.066 0.000 0.996 75 N HN 0.171 nan 8.380 nan 0.000 0.503 76 E N 0.929 121.222 120.200 0.156 0.000 2.175 76 E HA 0.400 4.750 4.350 0.001 0.000 0.278 76 E C -0.825 175.763 176.600 -0.021 0.000 0.969 76 E CA -0.595 55.833 56.400 0.046 0.000 0.796 76 E CB 2.205 31.883 29.700 -0.038 0.000 1.104 76 E HN 0.218 nan 8.360 nan 0.000 0.395 77 I N 4.065 124.559 120.570 -0.128 0.000 2.447 77 I HA 0.309 4.480 4.170 0.001 0.000 0.287 77 I C -0.341 175.609 176.117 -0.279 0.000 1.023 77 I CA -0.770 60.380 61.300 -0.251 0.000 1.083 77 I CB 1.524 39.266 38.000 -0.431 0.000 1.245 77 I HN 0.378 nan 8.210 nan 0.000 0.434 78 I N 5.383 125.810 120.570 -0.239 0.000 2.496 78 I HA 0.251 4.422 4.170 0.001 0.000 0.285 78 I C 0.499 176.482 176.117 -0.223 0.000 1.080 78 I CA 0.651 61.812 61.300 -0.231 0.000 1.404 78 I CB 1.249 39.142 38.000 -0.178 0.000 1.403 78 I HN 0.579 nan 8.210 nan 0.000 0.539 79 T N 3.245 117.663 114.554 -0.226 0.000 2.671 79 T HA 0.298 4.649 4.350 0.001 0.000 0.300 79 T C -0.778 173.912 174.700 -0.018 0.000 1.238 79 T CA -0.427 61.588 62.100 -0.142 0.000 1.020 79 T CB 1.947 70.712 68.868 -0.171 0.000 1.503 79 T HN 0.601 nan 8.240 nan 0.000 0.497 80 T N 1.850 116.427 114.554 0.039 0.000 2.875 80 T HA 0.564 4.914 4.350 0.001 0.000 0.284 80 T C -1.691 173.118 174.700 0.181 0.000 0.995 80 T CA -1.986 60.162 62.100 0.081 0.000 1.060 80 T CB 1.329 70.186 68.868 -0.019 0.000 0.967 80 T HN 0.419 nan 8.240 nan 0.000 0.476 81 P HA 0.160 nan 4.420 nan 0.000 0.236 81 P C 0.281 177.424 177.300 -0.260 0.000 1.177 81 P CA 0.208 63.167 63.100 -0.234 0.000 0.773 81 P CB 0.183 31.680 31.700 -0.338 0.000 0.878 82 I N 0.432 120.913 120.570 -0.148 0.000 2.257 82 I HA 0.309 4.480 4.170 0.001 0.000 0.290 82 I C 0.517 176.654 176.117 0.033 0.000 1.137 82 I CA -0.102 61.158 61.300 -0.067 0.000 1.255 82 I CB -0.562 37.314 38.000 -0.207 0.000 1.485 82 I HN -0.086 nan 8.210 nan 0.000 0.534 83 S N 4.608 120.218 115.700 -0.150 0.000 2.643 83 S HA 0.524 4.995 4.470 0.001 0.000 0.270 83 S C -0.917 173.124 174.600 -0.932 0.000 1.166 83 S CA -0.510 57.435 58.200 -0.424 0.000 0.815 83 S CB 1.228 64.311 63.200 -0.195 0.000 1.139 83 S HN 0.190 nan 8.310 nan 0.000 0.472 84 F N 1.973 121.259 119.950 -1.108 0.000 2.506 84 F HA 0.300 4.829 4.527 0.003 0.000 0.351 84 F C 1.464 177.110 175.800 -0.256 0.000 1.136 84 F CA 0.295 57.925 58.000 -0.617 0.000 1.298 84 F CB 0.893 39.749 39.000 -0.239 0.000 1.145 84 F HN 0.322 nan 8.300 nan 0.000 0.593 85 V N 5.989 125.263 119.914 -1.068 0.000 2.568 85 V HA -0.239 3.882 4.120 0.001 0.000 0.253 85 V C 2.060 177.920 176.094 -0.391 0.000 1.072 85 V CA 2.217 64.139 62.300 -0.630 0.000 1.084 85 V CB -0.941 30.479 31.823 -0.672 0.000 0.676 85 V HN 0.985 nan 8.190 nan 0.000 0.469 86 A N -0.551 122.033 122.820 -0.393 0.000 1.948 86 A HA -0.257 4.064 4.320 0.001 0.000 0.220 86 A C 2.323 179.914 177.584 0.011 0.000 1.177 86 A CA 2.691 54.698 52.037 -0.050 0.000 0.636 86 A CB -1.171 17.928 19.000 0.165 0.000 0.815 86 A HN 0.567 nan 8.150 nan 0.000 0.449 87 T N -0.011 114.544 114.554 0.002 0.000 2.759 87 T HA -0.042 4.309 4.350 0.001 0.000 0.269 87 T C 2.028 176.814 174.700 0.144 0.000 1.042 87 T CA 1.749 63.885 62.100 0.060 0.000 1.140 87 T CB -0.289 68.581 68.868 0.003 0.000 0.864 87 T HN 0.635 nan 8.240 nan 0.000 0.455 88 A N 1.253 124.129 122.820 0.093 0.000 1.956 88 A HA 0.128 4.449 4.320 0.001 0.000 0.212 88 A C 2.105 179.851 177.584 0.270 0.000 1.188 88 A CA 0.689 52.823 52.037 0.162 0.000 0.675 88 A CB -0.492 18.598 19.000 0.151 0.000 0.845 88 A HN 0.507 nan 8.150 nan 0.000 0.455 89 N N -0.290 118.547 118.700 0.229 0.000 2.149 89 N HA -0.158 4.583 4.740 0.001 0.000 0.188 89 N C 1.549 177.163 175.510 0.173 0.000 1.019 89 N CA 1.541 54.711 53.050 0.200 0.000 0.857 89 N CB -0.177 38.359 38.487 0.083 0.000 0.997 89 N HN 0.287 nan 8.380 nan 0.000 0.426 90 M N 0.484 120.204 119.600 0.200 0.000 2.394 90 M HA -0.006 4.475 4.480 0.001 0.000 0.264 90 M C 1.847 178.393 176.300 0.410 0.000 1.073 90 M CA 0.817 56.275 55.300 0.263 0.000 1.111 90 M CB -0.814 31.880 32.600 0.157 0.000 1.401 90 M HN 0.218 nan 8.290 nan 0.000 0.448 91 L N -0.322 121.072 121.223 0.284 0.000 1.994 91 L HA -0.211 4.130 4.340 0.001 0.000 0.208 91 L C 2.384 179.360 176.870 0.177 0.000 1.071 91 L CA 1.064 55.948 54.840 0.073 0.000 0.745 91 L CB -0.752 41.250 42.059 -0.095 0.000 0.892 91 L HN 0.237 nan 8.230 nan 0.000 0.431 92 L N -0.600 120.726 121.223 0.170 0.000 2.042 92 L HA -0.221 4.120 4.340 0.001 0.000 0.210 92 L C 2.596 179.506 176.870 0.067 0.000 1.076 92 L CA 1.198 56.112 54.840 0.124 0.000 0.749 92 L CB -0.657 41.463 42.059 0.101 0.000 0.893 92 L HN 0.314 nan 8.230 nan 0.000 0.432 93 E N -0.227 120.028 120.200 0.093 0.000 2.338 93 E HA -0.095 4.256 4.350 0.001 0.000 0.197 93 E C 1.963 178.597 176.600 0.056 0.000 1.007 93 E CA 0.760 57.200 56.400 0.068 0.000 0.849 93 E CB 0.079 29.834 29.700 0.091 0.000 0.774 93 E HN 0.386 nan 8.360 nan 0.000 0.506 94 S N -1.117 114.642 115.700 0.098 0.000 2.540 94 S HA 0.244 4.715 4.470 0.001 0.000 0.218 94 S C 1.277 175.714 174.600 -0.272 0.000 0.977 94 S CA 0.482 58.729 58.200 0.078 0.000 0.918 94 S CB 1.064 64.490 63.200 0.377 0.000 0.806 94 S HN 0.424 nan 8.310 nan 0.000 0.496 95 G N 0.603 109.208 108.800 -0.325 0.000 2.176 95 G HA2 -0.245 3.715 3.960 0.001 0.000 0.232 95 G HA3 -0.245 3.715 3.960 0.001 0.000 0.232 95 G C -0.149 174.555 174.900 -0.326 0.000 0.986 95 G CA -0.429 44.275 45.100 -0.660 0.000 0.643 95 G HN 0.503 nan 8.290 nan 0.000 0.522 96 Y N 1.153 121.500 120.300 0.079 0.000 2.320 96 Y HA 0.574 5.126 4.550 0.002 0.000 0.324 96 Y C 1.050 176.976 175.900 0.044 0.000 1.190 96 Y CA -0.030 58.143 58.100 0.122 0.000 1.215 96 Y CB 1.514 39.988 38.460 0.023 0.000 1.221 96 Y HN 0.007 nan 8.280 nan 0.000 0.486 97 T N 6.077 120.733 114.554 0.171 0.000 2.744 97 T HA 0.248 4.598 4.350 0.001 0.000 0.291 97 T C -2.589 171.971 174.700 -0.234 0.000 0.957 97 T CA -1.567 60.514 62.100 -0.033 0.000 1.002 97 T CB 0.607 69.456 68.868 -0.031 0.000 0.919 97 T HN 0.278 nan 8.240 nan 0.000 0.468 98 P HA 0.300 nan 4.420 nan 0.000 0.275 98 P C -0.957 175.845 177.300 -0.830 0.000 1.227 98 P CA -0.406 62.310 63.100 -0.639 0.000 0.781 98 P CB 0.773 32.010 31.700 -0.771 0.000 0.906 99 V N 4.642 124.144 119.914 -0.686 0.000 2.376 99 V HA 0.302 4.423 4.120 0.001 0.000 0.287 99 V C -0.132 175.686 176.094 -0.461 0.000 1.015 99 V CA -0.413 61.590 62.300 -0.495 0.000 0.834 99 V CB 0.313 31.966 31.823 -0.284 0.000 1.001 99 V HN 0.351 nan 8.190 nan 0.000 0.428 100 F N 3.519 123.395 119.950 -0.123 0.000 2.424 100 F HA 0.662 5.189 4.527 0.000 0.000 0.356 100 F C 0.875 176.623 175.800 -0.087 0.000 1.110 100 F CA -0.179 57.771 58.000 -0.084 0.000 1.161 100 F CB 1.141 40.136 39.000 -0.008 0.000 1.115 100 F HN 0.552 nan 8.300 nan 0.000 0.507 101 A N 2.755 125.628 122.820 0.089 0.000 2.279 101 A HA 0.698 5.019 4.320 0.001 0.000 0.303 101 A C 0.489 178.084 177.584 0.018 0.000 1.108 101 A CA -0.248 51.796 52.037 0.012 0.000 0.830 101 A CB 0.294 19.270 19.000 -0.041 0.000 1.106 101 A HN 0.861 nan 8.150 nan 0.000 0.493 102 G N -0.571 108.219 108.800 -0.016 0.000 2.664 102 G HA2 0.460 4.420 3.960 0.001 0.000 0.242 102 G HA3 0.460 4.420 3.960 0.001 0.000 0.242 102 G C 0.080 174.945 174.900 -0.058 0.000 1.225 102 G CA 0.322 45.405 45.100 -0.028 0.000 0.849 102 G HN 1.274 nan 8.290 nan 0.000 0.581 103 I N -2.749 117.771 120.570 -0.083 0.000 3.170 103 I HA 0.756 4.927 4.170 0.001 0.000 0.312 103 I C -0.172 175.871 176.117 -0.123 0.000 1.085 103 I CA -1.434 59.780 61.300 -0.143 0.000 0.999 103 I CB 2.101 39.944 38.000 -0.262 0.000 1.233 103 I HN 0.324 nan 8.210 nan 0.000 0.467 104 K N 1.158 121.468 120.400 -0.149 0.000 2.267 104 K HA 0.309 4.630 4.320 0.001 0.000 0.236 104 K C 0.831 177.386 176.600 -0.074 0.000 1.030 104 K CA -0.565 55.669 56.287 -0.088 0.000 0.930 104 K CB 0.561 33.020 32.500 -0.068 0.000 1.182 104 K HN 0.764 nan 8.250 nan 0.000 0.474 105 N N 1.162 119.868 118.700 0.009 0.000 2.272 105 N HA -0.210 4.530 4.740 0.001 0.000 0.185 105 N C 0.552 176.153 175.510 0.152 0.000 1.014 105 N CA 1.839 54.947 53.050 0.096 0.000 0.870 105 N CB -0.382 38.147 38.487 0.070 0.000 0.975 105 N HN 0.614 nan 8.380 nan 0.000 0.433 106 D N -2.187 118.239 120.400 0.044 0.000 2.328 106 D HA 0.207 4.848 4.640 0.001 0.000 0.221 106 D C 1.267 177.504 176.300 -0.104 0.000 1.072 106 D CA 0.411 54.459 54.000 0.080 0.000 0.850 106 D CB -0.208 40.635 40.800 0.072 0.000 0.922 106 D HN 0.401 nan 8.370 nan 0.000 0.516 107 G N -0.227 108.216 108.800 -0.596 0.000 2.217 107 G HA2 -0.286 3.674 3.960 0.001 0.000 0.246 107 G HA3 -0.286 3.674 3.960 0.001 0.000 0.246 107 G C 0.191 174.653 174.900 -0.730 0.000 0.990 107 G CA -0.128 44.104 45.100 -1.447 0.000 0.627 107 G HN 0.412 nan 8.290 nan 0.000 0.522 108 N N 0.301 118.811 118.700 -0.316 0.000 2.515 108 N HA 0.485 5.225 4.740 0.001 0.000 0.279 108 N C 0.513 175.929 175.510 -0.156 0.000 1.164 108 N CA -0.541 52.420 53.050 -0.148 0.000 0.982 108 N CB 1.117 39.579 38.487 -0.041 0.000 1.170 108 N HN 0.415 nan 8.380 nan 0.000 0.474 109 I N 0.702 121.206 120.570 -0.111 0.000 2.775 109 I HA -0.145 4.025 4.170 0.001 0.000 0.290 109 I C 0.220 176.279 176.117 -0.096 0.000 1.203 109 I CA 0.235 61.474 61.300 -0.101 0.000 1.433 109 I CB 0.401 38.353 38.000 -0.081 0.000 1.354 109 I HN 0.385 nan 8.210 nan 0.000 0.579 110 D N 7.424 127.771 120.400 -0.089 0.000 2.374 110 D HA -0.024 4.616 4.640 0.001 0.000 0.240 110 D C 1.208 177.459 176.300 -0.082 0.000 1.229 110 D CA -0.232 53.721 54.000 -0.078 0.000 0.895 110 D CB 0.838 41.598 40.800 -0.066 0.000 1.046 110 D HN 0.573 nan 8.370 nan 0.000 0.498 111 E N 4.208 124.356 120.200 -0.087 0.000 2.333 111 E HA -0.169 4.182 4.350 0.001 0.000 0.198 111 E C 1.252 177.801 176.600 -0.085 0.000 1.007 111 E CA 0.707 57.045 56.400 -0.103 0.000 0.845 111 E CB -0.198 29.432 29.700 -0.116 0.000 0.766 111 E HN 0.584 nan 8.360 nan 0.000 0.507 112 L N 0.145 121.329 121.223 -0.066 0.000 2.591 112 L HA 0.207 4.548 4.340 0.001 0.000 0.228 112 L C 1.879 178.717 176.870 -0.054 0.000 1.133 112 L CA 0.560 55.368 54.840 -0.053 0.000 0.880 112 L CB 0.033 42.068 42.059 -0.041 0.000 1.033 112 L HN 0.110 nan 8.230 nan 0.000 0.450 113 A N -0.874 121.909 122.820 -0.062 0.000 2.538 113 A HA 0.357 4.678 4.320 0.001 0.000 0.269 113 A C 1.636 179.176 177.584 -0.074 0.000 1.231 113 A CA -0.200 51.801 52.037 -0.060 0.000 0.948 113 A CB 0.136 19.104 19.000 -0.053 0.000 1.110 113 A HN 0.279 nan 8.150 nan 0.000 0.529 114 L N -1.457 119.712 121.223 -0.089 0.000 2.221 114 L HA 0.079 4.420 4.340 0.001 0.000 0.202 114 L C 2.307 179.099 176.870 -0.130 0.000 1.074 114 L CA 1.096 55.869 54.840 -0.112 0.000 0.795 114 L CB -0.257 41.726 42.059 -0.127 0.000 0.960 114 L HN 0.544 nan 8.230 nan 0.000 0.458 115 E N 1.611 121.739 120.200 -0.119 0.000 2.118 115 E HA -0.257 4.093 4.350 0.001 0.000 0.195 115 E C 2.040 178.550 176.600 -0.150 0.000 0.992 115 E CA 1.440 57.750 56.400 -0.151 0.000 0.804 115 E CB 0.111 29.769 29.700 -0.069 0.000 0.741 115 E HN 0.427 nan 8.360 nan 0.000 0.458 116 K N 0.219 120.559 120.400 -0.100 0.000 2.360 116 K HA -0.132 4.189 4.320 0.001 0.000 0.201 116 K C 1.682 178.225 176.600 -0.095 0.000 1.046 116 K CA 1.154 57.392 56.287 -0.083 0.000 0.945 116 K CB -0.097 32.367 32.500 -0.060 0.000 0.750 116 K HN 0.249 nan 8.250 nan 0.000 0.464 117 L N 1.124 122.278 121.223 -0.116 0.000 2.567 117 L HA 0.260 4.601 4.340 0.001 0.000 0.225 117 L C 0.811 177.599 176.870 -0.136 0.000 1.119 117 L CA -0.312 54.458 54.840 -0.115 0.000 0.871 117 L CB 0.029 42.018 42.059 -0.116 0.000 1.036 117 L HN 0.096 nan 8.230 nan 0.000 0.459 118 I N 1.683 122.145 120.570 -0.181 0.000 2.496 118 I HA 0.039 4.210 4.170 0.001 0.000 0.285 118 I C -0.044 175.984 176.117 -0.149 0.000 1.080 118 I CA -0.007 61.165 61.300 -0.213 0.000 1.404 118 I CB 0.649 38.403 38.000 -0.411 0.000 1.403 118 I HN 0.313 nan 8.210 nan 0.000 0.539 119 N N 3.933 122.570 118.700 -0.104 0.000 3.278 119 N HA 0.168 4.909 4.740 0.001 0.000 0.307 119 N C 0.328 175.813 175.510 -0.041 0.000 1.551 119 N CA -0.851 52.161 53.050 -0.062 0.000 0.794 119 N CB 0.254 38.711 38.487 -0.052 0.000 1.770 119 N HN 0.481 nan 8.380 nan 0.000 0.612 120 E N -0.069 120.116 120.200 -0.024 0.000 2.338 120 E HA -0.144 4.207 4.350 0.001 0.000 0.197 120 E C 0.565 177.152 176.600 -0.022 0.000 1.007 120 E CA 0.933 57.324 56.400 -0.016 0.000 0.849 120 E CB -0.148 29.544 29.700 -0.013 0.000 0.774 120 E HN 0.589 nan 8.360 nan 0.000 0.506 121 R N 0.721 121.205 120.500 -0.027 0.000 2.300 121 R HA 0.122 4.463 4.340 0.001 0.000 0.199 121 R C 0.349 176.639 176.300 -0.017 0.000 0.920 121 R CA 0.289 56.374 56.100 -0.025 0.000 1.046 121 R CB 0.168 30.455 30.300 -0.021 0.000 0.984 121 R HN -0.003 nan 8.270 nan 0.000 0.493 122 T N 1.449 115.985 114.554 -0.030 0.000 2.834 122 T HA 0.041 4.392 4.350 0.001 0.000 0.298 122 T C 0.861 175.557 174.700 -0.008 0.000 0.966 122 T CA 0.249 62.326 62.100 -0.039 0.000 1.141 122 T CB 1.531 70.352 68.868 -0.077 0.000 0.905 122 T HN 0.005 nan 8.240 nan 0.000 0.535 123 K N 1.653 122.058 120.400 0.008 0.000 2.350 123 K HA 0.559 4.880 4.320 0.001 0.000 0.196 123 K C 0.275 176.906 176.600 0.052 0.000 1.084 123 K CA 0.282 56.608 56.287 0.064 0.000 0.967 123 K CB 0.641 33.235 32.500 0.157 0.000 0.950 123 K HN 0.747 nan 8.250 nan 0.000 0.512 124 A N -0.172 122.609 122.820 -0.064 0.000 2.586 124 A HA 0.611 4.931 4.320 0.001 0.000 0.290 124 A C -1.622 175.861 177.584 -0.168 0.000 1.086 124 A CA -0.779 51.179 52.037 -0.131 0.000 0.665 124 A CB 0.799 19.600 19.000 -0.331 0.000 1.279 124 A HN 0.060 nan 8.150 nan 0.000 0.423 125 I N 0.768 121.259 120.570 -0.132 0.000 2.465 125 I HA 0.481 4.652 4.170 0.001 0.000 0.291 125 I C -0.982 175.090 176.117 -0.076 0.000 1.014 125 I CA -0.993 60.234 61.300 -0.122 0.000 1.093 125 I CB 2.070 40.003 38.000 -0.111 0.000 1.267 125 I HN 0.300 nan 8.210 nan 0.000 0.431 126 V N 5.325 125.169 119.914 -0.116 0.000 2.334 126 V HA 0.302 4.423 4.120 0.001 0.000 0.281 126 V C 0.276 176.355 176.094 -0.025 0.000 1.016 126 V CA -0.406 61.852 62.300 -0.070 0.000 0.832 126 V CB 1.369 33.124 31.823 -0.114 0.000 0.999 126 V HN 0.886 nan 8.190 nan 0.000 0.439 127 S N 4.806 120.537 115.700 0.051 0.000 2.687 127 S HA 0.826 5.296 4.470 0.001 0.000 0.283 127 S C -0.599 173.998 174.600 -0.005 0.000 1.170 127 S CA -0.732 57.488 58.200 0.033 0.000 1.008 127 S CB 2.131 65.392 63.200 0.101 0.000 1.026 127 S HN 0.354 nan 8.310 nan 0.000 0.541 128 V N 1.504 121.405 119.914 -0.022 0.000 2.588 128 V HA 0.352 4.473 4.120 0.001 0.000 0.304 128 V C -1.090 174.992 176.094 -0.020 0.000 1.042 128 V CA -0.864 61.402 62.300 -0.057 0.000 0.877 128 V CB 1.949 33.731 31.823 -0.069 0.000 0.996 128 V HN 0.943 nan 8.190 nan 0.000 0.425 129 D N 3.851 124.229 120.400 -0.037 0.000 2.453 129 D HA 0.117 4.758 4.640 0.001 0.000 0.223 129 D C -0.309 176.024 176.300 0.056 0.000 1.183 129 D CA 0.045 54.069 54.000 0.041 0.000 0.933 129 D CB 0.526 41.368 40.800 0.071 0.000 1.038 129 D HN 0.552 nan 8.370 nan 0.000 0.513 130 Y N 1.648 121.949 120.300 0.000 0.000 2.544 130 Y HA 0.199 4.749 4.550 0.001 0.000 0.330 130 Y C 1.267 177.312 175.900 0.241 0.000 1.136 130 Y CA 0.280 58.427 58.100 0.077 0.000 1.417 130 Y CB 0.578 39.063 38.460 0.041 0.000 1.229 130 Y HN 0.587 nan 8.280 nan 0.000 0.532 131 A N 3.607 126.361 122.820 -0.110 0.000 3.413 131 A HA -0.192 4.128 4.320 0.001 0.000 0.268 131 A C 1.748 179.448 177.584 0.193 0.000 1.128 131 A CA 1.520 53.537 52.037 -0.033 0.000 1.062 131 A CB -2.320 16.582 19.000 -0.162 0.000 1.121 131 A HN 2.399 nan 8.150 nan 0.000 0.895 132 G N -1.749 107.208 108.800 0.261 0.000 2.218 132 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 132 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 132 G C 0.069 175.095 174.900 0.211 0.000 0.994 132 G CA 1.093 46.343 45.100 0.251 0.000 0.637 132 G HN 1.528 nan 8.290 nan 0.000 0.505 133 K N 1.868 122.385 120.400 0.195 0.000 2.349 133 K HA 0.492 4.813 4.320 0.001 0.000 0.288 133 K C 0.824 177.520 176.600 0.160 0.000 1.058 133 K CA 0.354 56.745 56.287 0.174 0.000 0.953 133 K CB 0.477 33.079 32.500 0.170 0.000 0.997 133 K HN 0.190 nan 8.250 nan 0.000 0.477 134 S N 3.361 119.163 115.700 0.169 0.000 2.552 134 S HA 0.018 4.488 4.470 0.001 0.000 0.289 134 S C 0.488 175.145 174.600 0.095 0.000 1.304 134 S CA -0.626 57.664 58.200 0.150 0.000 1.063 134 S CB 0.164 63.492 63.200 0.214 0.000 0.848 134 S HN 0.440 nan 8.310 nan 0.000 0.499 135 V N 3.070 123.002 119.914 0.030 0.000 3.503 135 V HA 0.416 4.537 4.120 0.001 0.000 0.300 135 V C 0.557 176.585 176.094 -0.110 0.000 1.099 135 V CA -0.452 61.832 62.300 -0.026 0.000 1.117 135 V CB 0.247 32.045 31.823 -0.042 0.000 1.122 135 V HN 0.800 nan 8.190 nan 0.000 0.476 136 E N 1.188 121.320 120.200 -0.113 0.000 1.775 136 E HA 0.166 4.517 4.350 0.001 0.000 0.266 136 E C 1.095 177.482 176.600 -0.355 0.000 1.191 136 E CA 0.036 56.361 56.400 -0.126 0.000 1.048 136 E CB 0.680 30.351 29.700 -0.049 0.000 1.081 136 E HN 0.639 nan 8.360 nan 0.000 0.434 137 V N 2.127 121.566 119.914 -0.793 0.000 2.287 137 V HA -0.306 3.814 4.120 0.001 0.000 0.248 137 V C 2.342 178.126 176.094 -0.518 0.000 1.053 137 V CA 2.205 64.020 62.300 -0.808 0.000 1.027 137 V CB -0.239 30.714 31.823 -1.451 0.000 0.646 137 V HN 0.570 nan 8.190 nan 0.000 0.447 138 E N -0.378 119.601 120.200 -0.368 0.000 2.077 138 E HA -0.230 4.121 4.350 0.001 0.000 0.193 138 E C 2.431 178.954 176.600 -0.129 0.000 0.989 138 E CA 1.429 57.763 56.400 -0.110 0.000 0.800 138 E CB -0.223 29.518 29.700 0.070 0.000 0.746 138 E HN 0.526 nan 8.360 nan 0.000 0.452 139 S N -0.673 114.944 115.700 -0.140 0.000 2.368 139 S HA -0.130 4.341 4.470 0.001 0.000 0.225 139 S C 1.976 176.451 174.600 -0.208 0.000 1.030 139 S CA 1.309 59.428 58.200 -0.134 0.000 0.999 139 S CB -0.176 62.957 63.200 -0.110 0.000 0.844 139 S HN 0.213 nan 8.310 nan 0.000 0.459 140 V N 1.646 121.352 119.914 -0.346 0.000 2.358 140 V HA -0.163 3.957 4.120 0.001 0.000 0.246 140 V C 2.633 178.422 176.094 -0.509 0.000 1.047 140 V CA 1.947 63.935 62.300 -0.520 0.000 1.035 140 V CB -0.880 30.411 31.823 -0.887 0.000 0.658 140 V HN 0.522 nan 8.190 nan 0.000 0.452 141 Q N -0.071 119.472 119.800 -0.428 0.000 2.061 141 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 141 Q C 2.376 178.321 176.000 -0.091 0.000 0.984 141 Q CA 1.749 57.447 55.803 -0.175 0.000 0.846 141 Q CB -0.214 28.512 28.738 -0.020 0.000 0.902 141 Q HN 0.596 nan 8.270 nan 0.000 0.421 142 K N 0.208 120.554 120.400 -0.090 0.000 2.057 142 K HA -0.153 4.168 4.320 0.001 0.000 0.207 142 K C 2.036 178.610 176.600 -0.042 0.000 1.049 142 K CA 0.856 57.113 56.287 -0.050 0.000 0.931 142 K CB -0.151 32.322 32.500 -0.044 0.000 0.714 142 K HN 0.072 nan 8.250 nan 0.000 0.440 143 L N 0.951 122.139 121.223 -0.058 0.000 2.056 143 L HA -0.178 4.162 4.340 0.001 0.000 0.207 143 L C 2.041 178.942 176.870 0.051 0.000 1.078 143 L CA 1.651 56.498 54.840 0.011 0.000 0.749 143 L CB -0.384 41.654 42.059 -0.035 0.000 0.901 143 L HN 0.196 nan 8.230 nan 0.000 0.433 144 C N -0.596 118.688 119.300 -0.027 0.000 2.440 144 C HA -0.137 4.323 4.460 0.001 0.000 0.278 144 C C 2.785 177.799 174.990 0.040 0.000 1.295 144 C CA 0.943 59.969 59.018 0.013 0.000 1.738 144 C CB -0.801 26.941 27.740 0.002 0.000 1.987 144 C HN 0.535 nan 8.230 nan 0.000 0.492 145 K N 1.267 121.677 120.400 0.017 0.000 2.026 145 K HA -0.196 4.124 4.320 0.001 0.000 0.208 145 K C 2.222 178.808 176.600 -0.023 0.000 1.048 145 K CA 1.432 57.725 56.287 0.010 0.000 0.929 145 K CB -0.254 32.249 32.500 0.005 0.000 0.713 145 K HN 0.422 nan 8.250 nan 0.000 0.439 146 K N -0.289 120.076 120.400 -0.059 0.000 2.063 146 K HA -0.182 4.139 4.320 0.001 0.000 0.208 146 K C 1.213 177.634 176.600 -0.300 0.000 1.048 146 K CA 1.534 57.709 56.287 -0.188 0.000 0.928 146 K CB -0.016 32.343 32.500 -0.235 0.000 0.713 146 K HN 0.362 nan 8.250 nan 0.000 0.442 147 H N -0.611 118.445 119.070 -0.024 0.000 2.594 147 H HA 0.174 4.731 4.556 0.001 0.000 0.279 147 H C -0.240 175.081 175.328 -0.012 0.000 1.042 147 H CA 0.303 56.337 56.048 -0.022 0.000 1.177 147 H CB 0.733 30.475 29.762 -0.033 0.000 1.524 147 H HN 0.111 nan 8.280 nan 0.000 0.537 148 S N 0.960 116.701 115.700 0.067 0.000 3.706 148 S HA -0.156 4.314 4.470 0.001 0.000 0.363 148 S C 0.265 174.907 174.600 0.071 0.000 0.999 148 S CA 0.188 58.421 58.200 0.055 0.000 1.143 148 S CB -1.815 61.407 63.200 0.036 0.000 0.902 148 S HN 0.326 nan 8.310 nan 0.000 0.476 149 L N 0.465 121.735 121.223 0.078 0.000 2.334 149 L HA 0.574 4.914 4.340 0.001 0.000 0.270 149 L C 0.633 177.558 176.870 0.092 0.000 1.018 149 L CA -0.764 54.119 54.840 0.072 0.000 0.811 149 L CB 1.601 43.681 42.059 0.035 0.000 1.271 149 L HN 0.105 nan 8.230 nan 0.000 0.443 150 S N 1.196 116.962 115.700 0.110 0.000 2.537 150 S HA 0.342 4.813 4.470 0.001 0.000 0.275 150 S C -0.634 174.010 174.600 0.074 0.000 1.272 150 S CA -0.406 57.859 58.200 0.108 0.000 1.050 150 S CB 0.615 63.907 63.200 0.153 0.000 0.961 150 S HN 0.414 nan 8.310 nan 0.000 0.496 151 F N 4.757 124.658 119.950 -0.081 0.000 2.371 151 F HA 0.523 5.050 4.527 0.001 0.000 0.363 151 F C -1.010 174.708 175.800 -0.137 0.000 1.122 151 F CA -1.057 56.879 58.000 -0.107 0.000 1.129 151 F CB 0.190 39.154 39.000 -0.061 0.000 1.173 151 F HN 0.355 nan 8.300 nan 0.000 0.489 152 L N 5.539 126.708 121.223 -0.089 0.000 2.346 152 L HA 0.420 4.761 4.340 0.001 0.000 0.276 152 L C -0.301 176.408 176.870 -0.268 0.000 1.006 152 L CA -0.870 53.792 54.840 -0.296 0.000 0.817 152 L CB 1.929 43.814 42.059 -0.290 0.000 1.272 152 L HN 0.482 nan 8.230 nan 0.000 0.421 153 S N 1.035 116.508 115.700 -0.378 0.000 2.530 153 S HA 0.208 4.678 4.470 0.001 0.000 0.322 153 S C -0.785 173.650 174.600 -0.276 0.000 1.085 153 S CA -0.654 57.371 58.200 -0.292 0.000 1.096 153 S CB 0.886 63.852 63.200 -0.390 0.000 0.988 153 S HN 0.604 nan 8.310 nan 0.000 0.466 154 D N 3.613 123.893 120.400 -0.201 0.000 2.453 154 D HA 0.249 4.890 4.640 0.001 0.000 0.223 154 D C -0.012 176.127 176.300 -0.268 0.000 1.183 154 D CA -0.063 53.794 54.000 -0.239 0.000 0.933 154 D CB 0.344 41.048 40.800 -0.161 0.000 1.038 154 D HN 0.356 nan 8.370 nan 0.000 0.513 155 S N 1.380 116.829 115.700 -0.420 0.000 2.602 155 S HA 0.033 4.504 4.470 0.001 0.000 0.246 155 S C 1.819 176.211 174.600 -0.347 0.000 1.009 155 S CA -0.389 57.554 58.200 -0.429 0.000 1.052 155 S CB 0.254 63.023 63.200 -0.718 0.000 0.778 155 S HN 0.343 nan 8.310 nan 0.000 0.455 156 S N 1.522 117.080 115.700 -0.238 0.000 2.402 156 S HA -0.161 4.310 4.470 0.001 0.000 0.233 156 S C 1.327 175.981 174.600 0.090 0.000 1.030 156 S CA 1.235 59.382 58.200 -0.088 0.000 1.003 156 S CB -0.277 62.891 63.200 -0.053 0.000 0.813 156 S HN 0.731 nan 8.310 nan 0.000 0.477 157 H N -0.700 118.328 119.070 -0.069 0.000 2.548 157 H HA 0.314 4.871 4.556 0.001 0.000 0.265 157 H C 1.380 176.762 175.328 0.090 0.000 0.969 157 H CA 0.418 56.421 56.048 -0.075 0.000 1.155 157 H CB 0.201 29.979 29.762 0.027 0.000 1.394 157 H HN 0.368 nan 8.280 nan 0.000 0.570 158 A N 1.044 124.053 122.820 0.314 0.000 2.594 158 A HA 0.155 4.476 4.320 0.001 0.000 0.287 158 A C 0.182 178.067 177.584 0.501 0.000 1.227 158 A CA -0.402 51.851 52.037 0.361 0.000 0.952 158 A CB -0.087 19.080 19.000 0.279 0.000 1.161 158 A HN 0.173 nan 8.150 nan 0.000 0.524 159 L N 0.774 122.294 121.223 0.496 0.000 2.534 159 L HA 0.444 4.785 4.340 0.001 0.000 0.271 159 L C 1.255 178.320 176.870 0.325 0.000 1.178 159 L CA 2.011 57.024 54.840 0.288 0.000 0.907 159 L CB 0.175 42.320 42.059 0.142 0.000 1.164 159 L HN 0.778 nan 8.230 nan 0.000 0.482 160 G N 2.140 111.171 108.800 0.385 0.000 2.213 160 G HA2 -0.267 3.694 3.960 0.001 0.000 0.236 160 G HA3 -0.267 3.694 3.960 0.001 0.000 0.236 160 G C 0.529 175.571 174.900 0.236 0.000 0.991 160 G CA 0.172 45.489 45.100 0.362 0.000 0.629 160 G HN 0.778 nan 8.290 nan 0.000 0.517 161 S N 0.815 116.675 115.700 0.266 0.000 2.584 161 S HA 0.521 4.992 4.470 0.001 0.000 0.270 161 S C 0.247 174.990 174.600 0.238 0.000 1.346 161 S CA 0.199 58.545 58.200 0.243 0.000 1.018 161 S CB 1.290 64.650 63.200 0.267 0.000 0.899 161 S HN 0.535 nan 8.310 nan 0.000 0.542 162 E N -0.105 120.231 120.200 0.227 0.000 2.336 162 E HA 0.451 4.802 4.350 0.001 0.000 0.267 162 E C -1.691 175.095 176.600 0.310 0.000 0.906 162 E CA -0.662 55.890 56.400 0.254 0.000 0.781 162 E CB 2.134 31.927 29.700 0.154 0.000 1.261 162 E HN 0.626 nan 8.360 nan 0.000 0.436 163 Y N 1.013 121.442 120.300 0.214 0.000 2.386 163 Y HA 0.116 4.667 4.550 0.002 0.000 0.334 163 Y C -0.669 175.266 175.900 0.057 0.000 1.002 163 Y CA -0.444 57.674 58.100 0.030 0.000 1.068 163 Y CB 1.227 39.511 38.460 -0.293 0.000 1.203 163 Y HN 0.605 nan 8.280 nan 0.000 0.443 164 Q N 5.827 125.340 119.800 -0.477 0.000 2.435 164 Q HA -0.384 3.956 4.340 0.001 0.000 0.312 164 Q C -0.034 175.939 176.000 -0.045 0.000 1.333 164 Q CA 1.050 56.666 55.803 -0.310 0.000 0.883 164 Q CB -1.165 27.339 28.738 -0.390 0.000 1.170 164 Q HN 0.964 nan 8.270 nan 0.000 0.443 165 N N -1.873 116.828 118.700 0.002 0.000 2.753 165 N HA -0.172 4.569 4.740 0.001 0.000 0.251 165 N C -0.615 174.947 175.510 0.087 0.000 1.097 165 N CA 1.814 54.889 53.050 0.042 0.000 0.786 165 N CB -0.505 37.989 38.487 0.013 0.000 1.137 165 N HN 0.486 nan 8.380 nan 0.000 0.566 166 K N 0.714 121.228 120.400 0.190 0.000 2.318 166 K HA 0.358 4.679 4.320 0.001 0.000 0.249 166 K C 0.020 176.756 176.600 0.227 0.000 0.942 166 K CA -0.816 55.588 56.287 0.195 0.000 0.808 166 K CB 1.601 34.267 32.500 0.276 0.000 1.189 166 K HN -0.165 nan 8.250 nan 0.000 0.428 167 K N 1.644 122.056 120.400 0.020 0.000 2.412 167 K HA 0.085 4.406 4.320 0.001 0.000 0.281 167 K C -0.037 176.571 176.600 0.014 0.000 1.027 167 K CA -0.175 56.114 56.287 0.003 0.000 0.989 167 K CB 0.594 33.000 32.500 -0.157 0.000 0.935 167 K HN 0.334 nan 8.250 nan 0.000 0.475 168 V N 2.206 122.294 119.914 0.290 0.000 2.720 168 V HA 0.055 4.176 4.120 0.001 0.000 0.307 168 V C 1.593 177.843 176.094 0.260 0.000 1.071 168 V CA 1.873 64.394 62.300 0.368 0.000 1.199 168 V CB 0.405 32.482 31.823 0.423 0.000 0.900 168 V HN 1.130 nan 8.190 nan 0.000 0.494 169 G N 3.904 112.779 108.800 0.126 0.000 3.006 169 G HA2 -0.096 3.865 3.960 0.001 0.000 0.195 169 G HA3 -0.096 3.865 3.960 0.001 0.000 0.195 169 G C 0.866 175.721 174.900 -0.075 0.000 1.034 169 G CA 0.136 45.344 45.100 0.180 0.000 0.807 169 G HN 1.242 nan 8.290 nan 0.000 0.469 170 G N -0.162 108.428 108.800 -0.350 0.000 3.159 170 G HA2 0.464 4.425 3.960 0.001 0.000 0.232 170 G HA3 0.464 4.425 3.960 0.001 0.000 0.232 170 G C 1.129 175.845 174.900 -0.307 0.000 1.116 170 G CA 0.528 45.428 45.100 -0.334 0.000 0.767 170 G HN 0.385 nan 8.290 nan 0.000 0.547 171 F N 1.267 121.199 119.950 -0.030 0.000 2.473 171 F HA 0.429 4.957 4.527 0.001 0.000 0.294 171 F C 1.864 177.606 175.800 -0.097 0.000 1.103 171 F CA 0.198 58.193 58.000 -0.008 0.000 1.442 171 F CB 0.319 39.343 39.000 0.041 0.000 1.097 171 F HN 0.151 nan 8.300 nan 0.000 0.547 172 A N 0.150 122.827 122.820 -0.238 0.000 2.261 172 A HA 0.427 4.748 4.320 0.001 0.000 0.323 172 A C 0.911 178.340 177.584 -0.258 0.000 1.107 172 A CA -0.529 51.117 52.037 -0.650 0.000 0.883 172 A CB 0.391 18.608 19.000 -1.305 0.000 1.251 172 A HN 0.194 nan 8.150 nan 0.000 0.502 173 L N -0.084 121.021 121.223 -0.196 0.000 2.013 173 L HA 0.159 4.500 4.340 0.001 0.000 0.212 173 L C 0.794 177.619 176.870 -0.076 0.000 1.073 173 L CA 2.743 57.545 54.840 -0.063 0.000 0.753 173 L CB -0.493 41.564 42.059 -0.004 0.000 0.890 173 L HN 1.054 nan 8.230 nan 0.000 0.432 174 A N -2.460 120.264 122.820 -0.160 0.000 2.606 174 A HA 0.754 5.075 4.320 0.001 0.000 0.293 174 A C -0.791 176.659 177.584 -0.223 0.000 1.082 174 A CA -0.272 51.691 52.037 -0.124 0.000 0.685 174 A CB 1.146 20.111 19.000 -0.057 0.000 1.284 174 A HN 0.039 nan 8.150 nan 0.000 0.408 175 S N -0.535 115.054 115.700 -0.185 0.000 2.548 175 S HA 0.686 5.157 4.470 0.001 0.000 0.286 175 S C -0.871 173.529 174.600 -0.333 0.000 1.098 175 S CA -0.539 57.477 58.200 -0.306 0.000 0.930 175 S CB 1.800 64.810 63.200 -0.317 0.000 1.070 175 S HN 0.839 nan 8.310 nan 0.000 0.480 176 V N 2.909 122.533 119.914 -0.485 0.000 2.483 176 V HA 0.615 4.736 4.120 0.001 0.000 0.295 176 V C -1.139 174.528 176.094 -0.712 0.000 1.035 176 V CA -0.441 61.592 62.300 -0.446 0.000 0.896 176 V CB 0.966 32.556 31.823 -0.389 0.000 0.986 176 V HN 0.794 nan 8.190 nan 0.000 0.447 177 F N 1.613 121.429 119.950 -0.224 0.000 2.561 177 F HA 0.642 5.170 4.527 0.002 0.000 0.321 177 F C 0.410 175.889 175.800 -0.535 0.000 1.065 177 F CA -0.494 57.328 58.000 -0.298 0.000 0.934 177 F CB 2.217 41.074 39.000 -0.238 0.000 1.215 177 F HN 0.411 nan 8.300 nan 0.000 0.471 178 S N 1.347 116.876 115.700 -0.286 0.000 2.501 178 S HA 0.591 5.062 4.470 0.001 0.000 0.301 178 S C -0.563 173.838 174.600 -0.331 0.000 1.096 178 S CA -0.462 57.529 58.200 -0.350 0.000 1.063 178 S CB 0.373 63.495 63.200 -0.130 0.000 1.042 178 S HN 0.521 nan 8.310 nan 0.000 0.494 179 F N 2.952 122.993 119.950 0.153 0.000 2.791 179 F HA 0.289 4.818 4.527 0.002 0.000 0.308 179 F C 1.122 176.989 175.800 0.110 0.000 1.138 179 F CA -0.836 57.246 58.000 0.137 0.000 1.294 179 F CB 0.062 39.169 39.000 0.178 0.000 0.975 179 F HN 0.632 nan 8.300 nan 0.000 0.512 180 H N 1.369 120.504 119.070 0.108 0.000 2.983 180 H HA 0.022 4.579 4.556 0.001 0.000 0.361 180 H C 1.390 176.755 175.328 0.061 0.000 1.145 180 H CA 0.720 56.804 56.048 0.060 0.000 1.404 180 H CB 1.224 30.983 29.762 -0.004 0.000 1.356 180 H HN 0.369 nan 8.280 nan 0.000 0.612 181 A N 4.694 127.196 122.820 -0.530 0.000 1.971 181 A HA -0.223 4.098 4.320 0.001 0.000 0.222 181 A C 2.345 179.909 177.584 -0.032 0.000 1.182 181 A CA 2.181 54.054 52.037 -0.273 0.000 0.649 181 A CB -0.859 17.903 19.000 -0.396 0.000 0.818 181 A HN 0.787 nan 8.150 nan 0.000 0.458 182 I N -5.070 115.604 120.570 0.173 0.000 3.928 182 I HA 0.246 4.417 4.170 0.001 0.000 0.335 182 I C 0.106 176.357 176.117 0.223 0.000 1.325 182 I CA -0.469 60.914 61.300 0.139 0.000 1.107 182 I CB 0.134 38.174 38.000 0.067 0.000 1.014 182 I HN -0.142 nan 8.210 nan 0.000 0.400 183 K N 1.974 122.480 120.400 0.178 0.000 2.127 183 K HA 0.373 4.694 4.320 0.001 0.000 0.240 183 K C -1.521 175.167 176.600 0.147 0.000 1.024 183 K CA -1.768 54.559 56.287 0.067 0.000 0.918 183 K CB 0.435 32.950 32.500 0.023 0.000 1.108 183 K HN -0.221 nan 8.250 nan 0.000 0.485 184 P HA -0.152 nan 4.420 nan 0.000 0.216 184 P C 0.246 177.632 177.300 0.144 0.000 1.154 184 P CA 1.469 64.673 63.100 0.173 0.000 0.865 184 P CB 0.056 31.867 31.700 0.185 0.000 0.789 185 I N -7.334 113.338 120.570 0.169 0.000 3.042 185 I HA 0.688 4.859 4.170 0.001 0.000 0.310 185 I C -0.675 175.540 176.117 0.163 0.000 1.117 185 I CA -0.904 60.461 61.300 0.109 0.000 1.003 185 I CB 2.533 40.544 38.000 0.018 0.000 1.228 185 I HN -0.407 nan 8.210 nan 0.000 0.443 186 T N 0.482 115.073 114.554 0.061 0.000 2.906 186 T HA 0.549 4.900 4.350 0.001 0.000 0.295 186 T C 0.051 174.746 174.700 -0.008 0.000 1.061 186 T CA 0.036 62.186 62.100 0.083 0.000 1.000 186 T CB 1.520 70.405 68.868 0.028 0.000 1.103 186 T HN 0.929 nan 8.240 nan 0.000 0.486 187 T N 0.667 115.262 114.554 0.069 0.000 3.296 187 T HA 0.600 4.950 4.350 0.001 0.000 0.285 187 T C 1.365 176.077 174.700 0.020 0.000 1.014 187 T CA 0.661 62.765 62.100 0.007 0.000 0.920 187 T CB -0.114 68.799 68.868 0.076 0.000 1.143 187 T HN 1.422 nan 8.240 nan 0.000 0.522 188 A N 1.086 123.897 122.820 -0.015 0.000 1.345 188 A HA -0.199 4.122 4.320 0.001 0.000 0.221 188 A C 0.236 177.765 177.584 -0.091 0.000 0.422 188 A CA 1.190 53.185 52.037 -0.071 0.000 1.098 188 A CB -1.531 17.439 19.000 -0.050 0.000 1.468 188 A HN 0.585 nan 8.150 nan 0.000 0.722 189 E N 0.043 120.252 120.200 0.015 0.000 2.293 189 E HA 0.575 4.925 4.350 0.001 0.000 0.270 189 E C -0.017 176.687 176.600 0.174 0.000 0.879 189 E CA 0.258 56.705 56.400 0.079 0.000 0.756 189 E CB 1.757 31.506 29.700 0.083 0.000 1.208 189 E HN 1.786 nan 8.360 nan 0.000 0.428 190 G N 0.043 108.979 108.800 0.227 0.000 2.355 190 G HA2 0.544 4.504 3.960 0.001 0.000 0.296 190 G HA3 0.544 4.504 3.960 0.001 0.000 0.296 190 G C -1.014 174.000 174.900 0.189 0.000 1.507 190 G CA -0.072 45.228 45.100 0.332 0.000 0.823 190 G HN 0.646 nan 8.290 nan 0.000 0.569 191 G N -1.529 107.378 108.800 0.179 0.000 2.645 191 G HA2 1.059 5.019 3.960 0.001 0.000 0.292 191 G HA3 1.059 5.019 3.960 0.001 0.000 0.292 191 G C -1.063 173.885 174.900 0.080 0.000 1.415 191 G CA 0.289 45.281 45.100 -0.179 0.000 0.785 191 G HN 2.082 nan 8.290 nan 0.000 0.483 192 A N -1.086 121.726 122.820 -0.013 0.000 2.549 192 A HA 0.788 5.109 4.320 0.001 0.000 0.297 192 A C -1.416 176.274 177.584 0.177 0.000 1.061 192 A CA -0.513 51.688 52.037 0.273 0.000 0.690 192 A CB 1.894 21.076 19.000 0.304 0.000 1.287 192 A HN 1.463 nan 8.150 nan 0.000 0.402 193 V N 1.670 121.761 119.914 0.294 0.000 2.495 193 V HA 0.677 4.798 4.120 0.001 0.000 0.298 193 V C 0.026 176.257 176.094 0.228 0.000 1.031 193 V CA -0.485 61.907 62.300 0.153 0.000 0.871 193 V CB 1.347 33.226 31.823 0.093 0.000 0.988 193 V HN 1.303 nan 8.190 nan 0.000 0.432 194 V N 1.624 121.647 119.914 0.182 0.000 2.815 194 V HA 1.015 5.136 4.120 0.001 0.000 0.314 194 V C -0.455 175.710 176.094 0.119 0.000 1.064 194 V CA -0.204 62.205 62.300 0.182 0.000 0.952 194 V CB 1.971 33.921 31.823 0.212 0.000 1.020 194 V HN 0.962 nan 8.190 nan 0.000 0.439 195 T N 1.349 115.978 114.554 0.126 0.000 2.830 195 T HA 0.410 4.761 4.350 0.001 0.000 0.322 195 T C -0.395 174.366 174.700 0.103 0.000 1.501 195 T CA -0.448 61.712 62.100 0.100 0.000 1.036 195 T CB 1.962 70.910 68.868 0.133 0.000 1.379 195 T HN 0.794 nan 8.240 nan 0.000 0.493 196 N N 1.545 120.286 118.700 0.069 0.000 2.236 196 N HA 0.121 4.861 4.740 0.001 0.000 0.196 196 N C -0.590 174.998 175.510 0.131 0.000 1.114 196 N CA -0.003 53.079 53.050 0.053 0.000 0.859 196 N CB 0.459 38.946 38.487 0.001 0.000 0.982 196 N HN 0.584 nan 8.380 nan 0.000 0.493 197 D N 0.356 120.856 120.400 0.165 0.000 2.396 197 D HA 0.205 4.846 4.640 0.001 0.000 0.225 197 D C 0.488 176.897 176.300 0.182 0.000 1.121 197 D CA -0.073 54.016 54.000 0.149 0.000 0.853 197 D CB 1.115 41.981 40.800 0.110 0.000 1.043 197 D HN -0.123 nan 8.370 nan 0.000 0.500 198 S N 3.118 118.931 115.700 0.188 0.000 2.382 198 S HA -0.135 4.336 4.470 0.001 0.000 0.228 198 S C 1.601 176.221 174.600 0.034 0.000 1.027 198 S CA 0.804 59.060 58.200 0.094 0.000 0.991 198 S CB 0.141 63.461 63.200 0.200 0.000 0.823 198 S HN 0.601 nan 8.310 nan 0.000 0.469 199 E N 0.533 120.771 120.200 0.062 0.000 2.106 199 E HA -0.128 4.222 4.350 0.001 0.000 0.192 199 E C 2.086 178.712 176.600 0.044 0.000 0.984 199 E CA 0.820 57.247 56.400 0.045 0.000 0.806 199 E CB -0.228 29.500 29.700 0.046 0.000 0.750 199 E HN 0.275 nan 8.360 nan 0.000 0.458 200 L N 0.784 122.048 121.223 0.067 0.000 2.027 200 L HA -0.187 4.154 4.340 0.001 0.000 0.206 200 L C 2.350 179.264 176.870 0.073 0.000 1.074 200 L CA 2.115 57.000 54.840 0.076 0.000 0.745 200 L CB -0.782 41.339 42.059 0.103 0.000 0.898 200 L HN 0.133 nan 8.230 nan 0.000 0.433 201 H N -0.319 118.724 119.070 -0.045 0.000 2.319 201 H HA -0.177 4.379 4.556 0.001 0.000 0.297 201 H C 2.022 177.306 175.328 -0.073 0.000 1.097 201 H CA 2.335 58.321 56.048 -0.103 0.000 1.285 201 H CB 0.073 29.586 29.762 -0.416 0.000 1.368 201 H HN 0.405 nan 8.280 nan 0.000 0.495 202 E N 0.637 120.759 120.200 -0.129 0.000 2.106 202 E HA -0.121 4.229 4.350 0.001 0.000 0.192 202 E C 2.225 178.777 176.600 -0.080 0.000 0.984 202 E CA 0.853 57.167 56.400 -0.144 0.000 0.806 202 E CB -0.094 29.584 29.700 -0.037 0.000 0.750 202 E HN 0.576 nan 8.360 nan 0.000 0.458 203 K N 0.235 120.623 120.400 -0.021 0.000 2.026 203 K HA -0.026 4.294 4.320 0.001 0.000 0.208 203 K C 2.300 178.940 176.600 0.067 0.000 1.048 203 K CA 1.283 57.588 56.287 0.029 0.000 0.929 203 K CB -0.138 32.381 32.500 0.032 0.000 0.713 203 K HN 0.092 nan 8.250 nan 0.000 0.439 204 M N 0.758 120.387 119.600 0.049 0.000 2.159 204 M HA -0.168 4.312 4.480 0.001 0.000 0.263 204 M C 2.308 178.698 176.300 0.150 0.000 1.063 204 M CA 1.411 56.802 55.300 0.151 0.000 1.110 204 M CB -0.242 32.467 32.600 0.182 0.000 1.374 204 M HN 0.073 nan 8.290 nan 0.000 0.411 205 K N 1.232 121.595 120.400 -0.063 0.000 2.032 205 K HA -0.159 4.161 4.320 0.001 0.000 0.209 205 K C 1.780 178.359 176.600 -0.034 0.000 1.048 205 K CA 1.357 57.563 56.287 -0.134 0.000 0.927 205 K CB -0.115 32.212 32.500 -0.289 0.000 0.712 205 K HN 0.294 nan 8.250 nan 0.000 0.441 206 L N -0.129 121.102 121.223 0.012 0.000 2.056 206 L HA -0.130 4.211 4.340 0.001 0.000 0.207 206 L C 2.362 179.281 176.870 0.082 0.000 1.078 206 L CA 0.979 55.839 54.840 0.034 0.000 0.749 206 L CB -0.376 41.710 42.059 0.045 0.000 0.901 206 L HN 0.192 nan 8.230 nan 0.000 0.433 207 F N 0.654 120.616 119.950 0.020 0.000 2.216 207 F HA -0.225 4.303 4.527 0.001 0.000 0.300 207 F C 2.742 178.565 175.800 0.038 0.000 1.085 207 F CA 1.327 59.366 58.000 0.066 0.000 1.326 207 F CB -0.108 38.980 39.000 0.146 0.000 1.027 207 F HN -0.094 nan 8.300 nan 0.000 0.497 208 R N -0.616 120.008 120.500 0.207 0.000 2.189 208 R HA -0.068 4.272 4.340 0.001 0.000 0.223 208 R C 0.358 176.523 176.300 -0.225 0.000 1.092 208 R CA 1.357 57.505 56.100 0.081 0.000 0.989 208 R CB -0.156 30.123 30.300 -0.035 0.000 0.876 208 R HN 0.180 nan 8.270 nan 0.000 0.457 209 S N 0.028 115.572 115.700 -0.261 0.000 2.440 209 S HA 0.207 4.678 4.470 0.001 0.000 0.142 209 S C -1.012 173.415 174.600 -0.289 0.000 1.578 209 S CA -0.745 57.227 58.200 -0.380 0.000 1.260 209 S CB -0.040 63.056 63.200 -0.174 0.000 1.407 209 S HN 0.549 nan 8.310 nan 0.000 0.392 210 H N 0.519 119.466 119.070 -0.205 0.000 3.641 210 H HA -0.204 4.353 4.556 0.001 0.000 0.193 210 H C 1.278 176.511 175.328 -0.159 0.000 1.013 210 H CA 1.292 57.217 56.048 -0.204 0.000 1.212 210 H CB -1.596 28.073 29.762 -0.155 0.000 1.089 210 H HN 1.310 nan 8.280 nan 0.000 0.339 211 G N 0.330 109.098 108.800 -0.053 0.000 2.166 211 G HA2 -0.361 3.600 3.960 0.001 0.000 0.260 211 G HA3 -0.361 3.600 3.960 0.001 0.000 0.260 211 G C 0.314 175.216 174.900 0.004 0.000 0.986 211 G CA 0.822 45.916 45.100 -0.012 0.000 0.683 211 G HN 0.498 nan 8.290 nan 0.000 0.527 212 M N 0.967 120.575 119.600 0.013 0.000 2.146 212 M HA 0.677 5.158 4.480 0.001 0.000 0.357 212 M C -0.211 176.085 176.300 -0.007 0.000 1.261 212 M CA -0.876 54.426 55.300 0.004 0.000 1.106 212 M CB 0.916 33.523 32.600 0.011 0.000 1.612 212 M HN 0.103 nan 8.290 nan 0.000 0.470 213 L N 6.209 127.426 121.223 -0.010 0.000 2.343 213 L HA 0.532 4.873 4.340 0.001 0.000 0.278 213 L C -1.110 175.751 176.870 -0.015 0.000 0.996 213 L CA -0.422 54.412 54.840 -0.010 0.000 0.831 213 L CB 1.257 43.315 42.059 -0.002 0.000 1.232 213 L HN 0.642 nan 8.230 nan 0.000 0.413 214 K N 4.729 125.115 120.400 -0.024 0.000 2.297 214 K HA 0.190 4.511 4.320 0.001 0.000 0.286 214 K C 0.740 177.334 176.600 -0.011 0.000 1.053 214 K CA -0.234 56.034 56.287 -0.033 0.000 0.940 214 K CB 1.625 34.087 32.500 -0.064 0.000 1.019 214 K HN 0.543 nan 8.250 nan 0.000 0.475 215 K N 1.057 121.459 120.400 0.003 0.000 2.076 215 K HA -0.109 4.212 4.320 0.001 0.000 0.204 215 K C 0.190 176.810 176.600 0.034 0.000 1.051 215 K CA 1.505 57.806 56.287 0.024 0.000 0.949 215 K CB 0.117 32.639 32.500 0.038 0.000 0.726 215 K HN 0.746 nan 8.250 nan 0.000 0.443 216 D N -2.740 117.680 120.400 0.034 0.000 2.825 216 D HA 0.006 4.647 4.640 0.001 0.000 0.327 216 D C 0.340 176.616 176.300 -0.040 0.000 1.277 216 D CA -0.796 53.227 54.000 0.039 0.000 0.950 216 D CB -0.311 40.564 40.800 0.125 0.000 1.438 216 D HN -0.149 nan 8.370 nan 0.000 0.526 217 F N -0.407 119.344 119.950 -0.332 0.000 2.154 217 F HA -0.036 4.492 4.527 0.002 0.000 0.301 217 F C 1.295 176.798 175.800 -0.495 0.000 1.087 217 F CA 1.475 59.143 58.000 -0.553 0.000 1.274 217 F CB -0.061 38.354 39.000 -0.974 0.000 1.009 217 F HN 0.281 nan 8.300 nan 0.000 0.485 218 F N -0.868 119.165 119.950 0.138 0.000 2.656 218 F HA 0.190 4.717 4.527 0.001 0.000 0.291 218 F C 0.713 176.510 175.800 -0.006 0.000 1.122 218 F CA 0.146 58.193 58.000 0.078 0.000 1.427 218 F CB -0.027 39.050 39.000 0.129 0.000 1.125 218 F HN -0.182 nan 8.300 nan 0.000 0.583 219 E N -0.100 120.179 120.200 0.133 0.000 2.314 219 E HA 0.567 4.918 4.350 0.001 0.000 0.272 219 E C -0.796 175.813 176.600 0.014 0.000 0.884 219 E CA -0.653 55.790 56.400 0.072 0.000 0.753 219 E CB 2.089 31.847 29.700 0.096 0.000 1.213 219 E HN 0.120 nan 8.360 nan 0.000 0.432 220 G N 1.782 110.579 108.800 -0.006 0.000 2.816 220 G HA2 0.508 4.468 3.960 0.001 0.000 0.288 220 G HA3 0.508 4.468 3.960 0.001 0.000 0.288 220 G C -1.278 173.617 174.900 -0.008 0.000 1.334 220 G CA -0.435 44.655 45.100 -0.016 0.000 0.978 220 G HN 0.426 nan 8.290 nan 0.000 0.493 221 E N -1.198 118.997 120.200 -0.008 0.000 2.317 221 E HA 0.614 4.965 4.350 0.001 0.000 0.270 221 E C -1.372 175.224 176.600 -0.007 0.000 0.885 221 E CA -0.597 55.801 56.400 -0.005 0.000 0.760 221 E CB 2.299 32.001 29.700 0.003 0.000 1.227 221 E HN 0.299 nan 8.360 nan 0.000 0.434 222 V N 5.841 125.750 119.914 -0.008 0.000 2.380 222 V HA 0.301 4.422 4.120 0.001 0.000 0.286 222 V C 0.780 176.873 176.094 -0.001 0.000 1.015 222 V CA -0.601 61.694 62.300 -0.007 0.000 0.834 222 V CB 1.353 33.164 31.823 -0.019 0.000 1.009 222 V HN 0.799 nan 8.190 nan 0.000 0.428 223 K N 2.878 123.283 120.400 0.008 0.000 2.284 223 K HA 0.170 4.491 4.320 0.001 0.000 0.198 223 K C 0.637 177.250 176.600 0.021 0.000 1.048 223 K CA 0.917 57.212 56.287 0.014 0.000 0.987 223 K CB 0.494 33.005 32.500 0.018 0.000 0.800 223 K HN 0.762 nan 8.250 nan 0.000 0.486 224 S N -0.473 115.243 115.700 0.027 0.000 2.607 224 S HA 0.376 4.847 4.470 0.001 0.000 0.273 224 S C -0.576 174.041 174.600 0.028 0.000 1.148 224 S CA -1.107 57.120 58.200 0.045 0.000 0.833 224 S CB 1.129 64.377 63.200 0.081 0.000 1.130 224 S HN 0.038 nan 8.310 nan 0.000 0.470 225 I N 1.333 121.920 120.570 0.028 0.000 2.892 225 I HA 0.550 4.721 4.170 0.001 0.000 0.287 225 I C 0.901 176.930 176.117 -0.146 0.000 1.205 225 I CA 1.429 62.688 61.300 -0.069 0.000 1.409 225 I CB 0.492 38.449 38.000 -0.072 0.000 1.367 225 I HN 1.052 nan 8.210 nan 0.000 0.597 226 G N 4.141 112.734 108.800 -0.345 0.000 2.687 226 G HA2 0.459 4.420 3.960 0.001 0.000 0.291 226 G HA3 0.459 4.420 3.960 0.001 0.000 0.291 226 G C -1.053 173.366 174.900 -0.801 0.000 1.420 226 G CA -0.454 44.301 45.100 -0.576 0.000 0.796 226 G HN 0.579 nan 8.290 nan 0.000 0.485 227 H N -0.962 117.556 119.070 -0.920 0.000 3.379 227 H HA 0.430 4.987 4.556 0.001 0.000 0.298 227 H C -0.752 173.977 175.328 -0.997 0.000 1.672 227 H CA -0.623 54.841 56.048 -0.972 0.000 1.446 227 H CB 1.974 30.725 29.762 -1.685 0.000 1.710 227 H HN 0.461 nan 8.280 nan 0.000 0.791 228 N N 0.770 119.089 118.700 -0.634 0.000 2.746 228 N HA 0.128 4.869 4.740 0.001 0.000 0.250 228 N C -1.171 174.300 175.510 -0.064 0.000 1.146 228 N CA -0.164 52.644 53.050 -0.404 0.000 0.828 228 N CB 0.347 38.737 38.487 -0.162 0.000 1.158 228 N HN 0.193 nan 8.380 nan 0.000 0.519 229 F N 1.445 121.401 119.950 0.009 0.000 2.772 229 F HA 0.371 4.898 4.527 0.001 0.000 0.302 229 F C 0.938 176.778 175.800 0.067 0.000 1.136 229 F CA -0.600 57.470 58.000 0.116 0.000 1.322 229 F CB -0.255 38.928 39.000 0.304 0.000 0.967 229 F HN 0.210 nan 8.300 nan 0.000 0.513 230 R N 0.529 121.108 120.500 0.131 0.000 2.694 230 R HA 0.293 4.634 4.340 0.001 0.000 0.268 230 R C -0.503 175.853 176.300 0.093 0.000 1.061 230 R CA -0.639 55.483 56.100 0.038 0.000 1.133 230 R CB 0.763 31.063 30.300 0.000 0.000 1.020 230 R HN 0.041 nan 8.270 nan 0.000 0.475 231 L N 3.481 124.750 121.223 0.075 0.000 2.275 231 L HA 0.169 4.510 4.340 0.001 0.000 0.288 231 L C 0.304 177.224 176.870 0.083 0.000 1.046 231 L CA -0.097 54.815 54.840 0.119 0.000 0.805 231 L CB 0.822 42.992 42.059 0.186 0.000 1.193 231 L HN 0.671 nan 8.230 nan 0.000 0.426 232 N N 2.943 121.686 118.700 0.072 0.000 2.364 232 N HA 0.067 4.807 4.740 0.001 0.000 0.264 232 N C -0.041 175.489 175.510 0.033 0.000 1.263 232 N CA -0.630 52.447 53.050 0.046 0.000 0.959 232 N CB 0.628 39.138 38.487 0.038 0.000 1.204 232 N HN 0.539 nan 8.380 nan 0.000 0.550 233 E N 0.149 120.359 120.200 0.017 0.000 2.208 233 E HA 0.001 4.352 4.350 0.001 0.000 0.193 233 E C 1.979 178.565 176.600 -0.023 0.000 0.988 233 E CA 0.478 56.879 56.400 0.001 0.000 0.828 233 E CB -0.131 29.569 29.700 -0.000 0.000 0.763 233 E HN 0.594 nan 8.360 nan 0.000 0.478 234 I N 1.144 121.703 120.570 -0.019 0.000 2.142 234 I HA -0.313 3.858 4.170 0.001 0.000 0.240 234 I C 2.525 178.606 176.117 -0.059 0.000 1.078 234 I CA 1.308 62.586 61.300 -0.036 0.000 1.343 234 I CB -0.294 37.693 38.000 -0.022 0.000 1.046 234 I HN 0.056 nan 8.210 nan 0.000 0.405 235 Q N 0.190 119.967 119.800 -0.038 0.000 2.119 235 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 235 Q C 2.427 178.346 176.000 -0.135 0.000 0.972 235 Q CA 1.670 57.441 55.803 -0.053 0.000 0.847 235 Q CB -0.090 28.661 28.738 0.022 0.000 0.903 235 Q HN 0.409 nan 8.270 nan 0.000 0.433 236 S N 0.763 116.408 115.700 -0.092 0.000 2.383 236 S HA -0.140 4.331 4.470 0.001 0.000 0.227 236 S C 2.046 176.439 174.600 -0.344 0.000 1.026 236 S CA 0.927 59.027 58.200 -0.166 0.000 0.981 236 S CB -0.221 62.999 63.200 0.033 0.000 0.818 236 S HN 0.491 nan 8.310 nan 0.000 0.472 237 A N 1.507 124.201 122.820 -0.209 0.000 1.877 237 A HA -0.059 4.262 4.320 0.001 0.000 0.216 237 A C 2.101 179.520 177.584 -0.275 0.000 1.186 237 A CA 1.338 53.252 52.037 -0.205 0.000 0.620 237 A CB -0.760 18.166 19.000 -0.123 0.000 0.822 237 A HN 0.411 nan 8.150 nan 0.000 0.443 238 L N 0.234 121.300 121.223 -0.261 0.000 2.012 238 L HA -0.067 4.273 4.340 0.001 0.000 0.210 238 L C 2.437 179.054 176.870 -0.422 0.000 1.073 238 L CA 2.431 57.113 54.840 -0.263 0.000 0.748 238 L CB -1.256 40.690 42.059 -0.188 0.000 0.891 238 L HN 0.320 nan 8.230 nan 0.000 0.431 239 G N -0.591 107.788 108.800 -0.701 0.000 2.446 239 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 239 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 239 G C 1.590 175.741 174.900 -1.247 0.000 1.168 239 G CA 1.014 45.365 45.100 -1.248 0.000 0.771 239 G HN 0.427 nan 8.290 nan 0.000 0.551 240 L N 0.872 121.425 121.223 -1.115 0.000 2.056 240 L HA 0.075 4.415 4.340 0.001 0.000 0.207 240 L C 2.839 179.526 176.870 -0.305 0.000 1.078 240 L CA 2.484 57.013 54.840 -0.519 0.000 0.749 240 L CB -0.829 41.058 42.059 -0.286 0.000 0.901 240 L HN 0.213 nan 8.230 nan 0.000 0.433 241 S N -1.327 114.201 115.700 -0.288 0.000 2.382 241 S HA -0.205 4.265 4.470 0.001 0.000 0.228 241 S C 1.962 176.460 174.600 -0.169 0.000 1.027 241 S CA 1.330 59.417 58.200 -0.188 0.000 0.991 241 S CB -0.216 62.886 63.200 -0.163 0.000 0.823 241 S HN 0.614 nan 8.310 nan 0.000 0.469 242 Q N 0.038 119.711 119.800 -0.212 0.000 2.083 242 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 242 Q C 2.252 178.161 176.000 -0.151 0.000 0.969 242 Q CA 1.031 56.742 55.803 -0.153 0.000 0.838 242 Q CB -0.539 28.099 28.738 -0.166 0.000 0.900 242 Q HN 0.505 nan 8.270 nan 0.000 0.436 243 L N 1.618 122.714 121.223 -0.213 0.000 2.083 243 L HA -0.165 4.176 4.340 0.001 0.000 0.209 243 L C 1.899 178.647 176.870 -0.202 0.000 1.083 243 L CA 1.772 56.468 54.840 -0.240 0.000 0.752 243 L CB -0.282 41.674 42.059 -0.171 0.000 0.899 243 L HN 0.013 nan 8.230 nan 0.000 0.433 244 K N -0.060 120.264 120.400 -0.126 0.000 2.280 244 K HA -0.160 4.161 4.320 0.001 0.000 0.202 244 K C 1.092 177.673 176.600 -0.032 0.000 1.047 244 K CA 1.521 57.768 56.287 -0.067 0.000 0.942 244 K CB -0.070 32.394 32.500 -0.062 0.000 0.739 244 K HN 0.503 nan 8.250 nan 0.000 0.457 245 K N -1.276 119.109 120.400 -0.026 0.000 2.537 245 K HA 0.342 4.662 4.320 0.001 0.000 0.206 245 K C 1.274 177.951 176.600 0.129 0.000 1.041 245 K CA 0.145 56.470 56.287 0.063 0.000 1.090 245 K CB 0.976 33.505 32.500 0.048 0.000 0.833 245 K HN -0.111 nan 8.250 nan 0.000 0.493 246 A N 2.852 125.681 122.820 0.016 0.000 1.883 246 A HA -0.041 4.280 4.320 0.001 0.000 0.217 246 A C -0.460 177.209 177.584 0.142 0.000 1.186 246 A CA 1.082 53.126 52.037 0.011 0.000 0.624 246 A CB -1.257 17.600 19.000 -0.238 0.000 0.822 246 A HN 0.314 nan 8.150 nan 0.000 0.444 247 P HA -0.158 nan 4.420 nan 0.000 0.216 247 P C 1.467 178.878 177.300 0.185 0.000 1.150 247 P CA 1.088 64.320 63.100 0.220 0.000 0.837 247 P CB -0.168 31.670 31.700 0.229 0.000 0.786 248 F N 0.346 120.336 119.950 0.066 0.000 2.102 248 F HA -0.162 4.366 4.527 0.001 0.000 0.298 248 F C 1.912 177.742 175.800 0.050 0.000 1.105 248 F CA 1.522 59.551 58.000 0.048 0.000 1.239 248 F CB -0.966 38.051 39.000 0.029 0.000 0.991 248 F HN -0.262 nan 8.300 nan 0.000 0.474 249 L N -0.221 120.990 121.223 -0.021 0.000 2.056 249 L HA -0.217 4.124 4.340 0.001 0.000 0.207 249 L C 2.683 179.491 176.870 -0.104 0.000 1.078 249 L CA 1.677 56.438 54.840 -0.130 0.000 0.749 249 L CB -0.664 41.437 42.059 0.069 0.000 0.901 249 L HN 0.334 nan 8.230 nan 0.000 0.433 250 M N -0.331 119.272 119.600 0.004 0.000 2.117 250 M HA -0.264 4.216 4.480 0.001 0.000 0.262 250 M C 2.294 178.596 176.300 0.003 0.000 1.065 250 M CA 1.788 57.119 55.300 0.050 0.000 1.114 250 M CB -0.002 32.673 32.600 0.125 0.000 1.361 250 M HN 0.146 nan 8.290 nan 0.000 0.408 251 Q N 0.579 120.353 119.800 -0.043 0.000 2.167 251 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 251 Q C 1.700 177.616 176.000 -0.141 0.000 0.970 251 Q CA 1.562 57.330 55.803 -0.058 0.000 0.855 251 Q CB -0.098 28.622 28.738 -0.029 0.000 0.911 251 Q HN 0.342 nan 8.270 nan 0.000 0.438 252 K N 0.266 120.497 120.400 -0.283 0.000 2.057 252 K HA -0.087 4.234 4.320 0.001 0.000 0.207 252 K C 2.085 178.582 176.600 -0.172 0.000 1.049 252 K CA 1.356 57.473 56.287 -0.284 0.000 0.931 252 K CB -0.191 32.062 32.500 -0.410 0.000 0.714 252 K HN 0.313 nan 8.250 nan 0.000 0.440 253 R N 0.621 121.054 120.500 -0.112 0.000 2.075 253 R HA -0.125 4.216 4.340 0.001 0.000 0.232 253 R C 2.265 178.537 176.300 -0.047 0.000 1.126 253 R CA 1.190 57.255 56.100 -0.057 0.000 0.963 253 R CB -0.180 30.133 30.300 0.020 0.000 0.858 253 R HN 0.168 nan 8.270 nan 0.000 0.435 254 E N 1.414 121.608 120.200 -0.010 0.000 2.085 254 E HA -0.240 4.110 4.350 0.001 0.000 0.194 254 E C 1.764 178.336 176.600 -0.047 0.000 0.994 254 E CA 1.688 58.103 56.400 0.025 0.000 0.801 254 E CB -0.018 29.736 29.700 0.091 0.000 0.743 254 E HN 0.333 nan 8.360 nan 0.000 0.453 255 E N -0.536 119.618 120.200 -0.076 0.000 2.077 255 E HA -0.224 4.127 4.350 0.001 0.000 0.193 255 E C 1.936 178.428 176.600 -0.180 0.000 0.989 255 E CA 1.234 57.571 56.400 -0.105 0.000 0.800 255 E CB -0.303 29.331 29.700 -0.109 0.000 0.746 255 E HN 0.342 nan 8.360 nan 0.000 0.452 256 A N 1.254 123.937 122.820 -0.227 0.000 1.877 256 A HA -0.131 4.189 4.320 0.001 0.000 0.216 256 A C 2.459 179.811 177.584 -0.387 0.000 1.186 256 A CA 1.986 53.805 52.037 -0.364 0.000 0.620 256 A CB -1.012 17.776 19.000 -0.352 0.000 0.822 256 A HN 0.437 nan 8.150 nan 0.000 0.443 257 A N -0.342 122.326 122.820 -0.253 0.000 1.908 257 A HA -0.104 4.216 4.320 0.001 0.000 0.218 257 A C 2.177 179.634 177.584 -0.212 0.000 1.181 257 A CA 1.646 53.521 52.037 -0.270 0.000 0.627 257 A CB -0.652 18.006 19.000 -0.570 0.000 0.818 257 A HN 0.490 nan 8.150 nan 0.000 0.445 258 L N -0.987 120.143 121.223 -0.155 0.000 2.141 258 L HA -0.138 4.203 4.340 0.001 0.000 0.209 258 L C 2.743 179.570 176.870 -0.071 0.000 1.094 258 L CA 1.621 56.456 54.840 -0.008 0.000 0.763 258 L CB -0.688 41.387 42.059 0.026 0.000 0.908 258 L HN 0.348 nan 8.230 nan 0.000 0.437 259 T N -1.543 112.892 114.554 -0.199 0.000 2.777 259 T HA -0.166 4.185 4.350 0.001 0.000 0.266 259 T C 1.729 176.216 174.700 -0.355 0.000 1.040 259 T CA 1.131 63.066 62.100 -0.276 0.000 1.141 259 T CB -0.267 68.381 68.868 -0.367 0.000 0.868 259 T HN 0.149 nan 8.240 nan 0.000 0.444 260 Y N 2.148 122.153 120.300 -0.493 0.000 2.128 260 Y HA -0.152 4.398 4.550 0.001 0.000 0.284 260 Y C 2.434 178.072 175.900 -0.436 0.000 1.154 260 Y CA 0.850 58.491 58.100 -0.766 0.000 1.149 260 Y CB -0.737 37.162 38.460 -0.934 0.000 0.976 260 Y HN 0.196 nan 8.280 nan 0.000 0.505 261 D N -0.536 119.944 120.400 0.134 0.000 2.104 261 D HA -0.190 4.451 4.640 0.001 0.000 0.194 261 D C 2.319 178.696 176.300 0.127 0.000 0.994 261 D CA 1.358 55.521 54.000 0.271 0.000 0.830 261 D CB -0.394 40.584 40.800 0.297 0.000 0.959 261 D HN 0.246 nan 8.370 nan 0.000 0.452 262 R N 0.374 120.884 120.500 0.017 0.000 2.073 262 R HA -0.080 4.260 4.340 0.001 0.000 0.234 262 R C 2.366 178.651 176.300 -0.026 0.000 1.134 262 R CA 1.025 57.123 56.100 -0.003 0.000 0.952 262 R CB -0.290 29.989 30.300 -0.036 0.000 0.850 262 R HN 0.183 nan 8.270 nan 0.000 0.433 263 I N 0.005 120.485 120.570 -0.150 0.000 2.439 263 I HA -0.184 3.987 4.170 0.001 0.000 0.251 263 I C 1.249 177.382 176.117 0.027 0.000 1.139 263 I CA 0.676 61.867 61.300 -0.181 0.000 1.438 263 I CB -0.060 37.647 38.000 -0.488 0.000 1.085 263 I HN 0.116 nan 8.210 nan 0.000 0.427 264 F N 1.128 121.116 119.950 0.063 0.000 2.743 264 F HA 0.137 4.665 4.527 0.001 0.000 0.297 264 F C 1.342 177.132 175.800 -0.016 0.000 1.131 264 F CA -0.348 57.684 58.000 0.053 0.000 1.426 264 F CB -0.842 38.282 39.000 0.207 0.000 1.116 264 F HN -0.119 nan 8.300 nan 0.000 0.583 265 K N 1.583 122.094 120.400 0.185 0.000 2.491 265 K HA -0.112 4.209 4.320 0.001 0.000 0.279 265 K C 0.308 176.927 176.600 0.032 0.000 1.026 265 K CA 0.596 56.943 56.287 0.101 0.000 1.070 265 K CB 0.047 32.594 32.500 0.078 0.000 0.887 265 K HN 0.149 nan 8.250 nan 0.000 0.481 266 D N 0.852 121.249 120.400 -0.006 0.000 3.077 266 D HA -0.250 4.391 4.640 0.001 0.000 0.217 266 D C -0.336 175.891 176.300 -0.122 0.000 1.162 266 D CA 1.495 55.463 54.000 -0.053 0.000 0.943 266 D CB -1.435 39.347 40.800 -0.030 0.000 1.122 266 D HN 0.892 nan 8.370 nan 0.000 0.413 267 N N 0.692 119.285 118.700 -0.177 0.000 2.416 267 N HA 0.180 4.920 4.740 0.001 0.000 0.246 267 N C -1.366 173.882 175.510 -0.437 0.000 1.260 267 N CA -0.650 52.208 53.050 -0.320 0.000 0.897 267 N CB 0.662 38.919 38.487 -0.383 0.000 1.110 267 N HN -0.091 nan 8.380 nan 0.000 0.439 268 P HA 0.031 nan 4.420 nan 0.000 0.255 268 P C -0.225 176.831 177.300 -0.407 0.000 1.248 268 P CA 0.641 63.446 63.100 -0.491 0.000 0.807 268 P CB 0.005 31.389 31.700 -0.526 0.000 1.150 269 Y N 0.489 120.635 120.300 -0.256 0.000 2.441 269 Y HA 0.244 4.795 4.550 0.001 0.000 0.288 269 Y C 1.257 177.037 175.900 -0.200 0.000 1.118 269 Y CA 0.003 58.013 58.100 -0.151 0.000 1.215 269 Y CB -0.195 38.016 38.460 -0.415 0.000 1.118 269 Y HN -0.129 nan 8.280 nan 0.000 0.547 270 F N -3.331 116.490 119.950 -0.215 0.000 2.693 270 F HA 0.714 5.242 4.527 0.001 0.000 0.309 270 F C -1.034 174.637 175.800 -0.215 0.000 1.129 270 F CA -1.805 56.026 58.000 -0.282 0.000 0.948 270 F CB 1.067 39.706 39.000 -0.602 0.000 1.315 270 F HN -0.440 nan 8.300 nan 0.000 0.447 271 T N 2.842 117.451 114.554 0.091 0.000 2.791 271 T HA 0.548 4.899 4.350 0.001 0.000 0.288 271 T C -2.908 171.841 174.700 0.083 0.000 0.999 271 T CA -1.359 60.769 62.100 0.045 0.000 0.952 271 T CB 1.583 70.462 68.868 0.019 0.000 0.938 271 T HN 0.334 nan 8.240 nan 0.000 0.444 272 P HA 0.320 nan 4.420 nan 0.000 0.278 272 P C 0.469 177.767 177.300 -0.003 0.000 1.238 272 P CA -0.507 62.614 63.100 0.034 0.000 0.794 272 P CB 0.923 32.762 31.700 0.233 0.000 0.955 273 L N 0.919 122.090 121.223 -0.088 0.000 2.307 273 L HA -0.057 4.284 4.340 0.001 0.000 0.211 273 L C 2.325 179.211 176.870 0.026 0.000 1.099 273 L CA 0.820 55.662 54.840 0.003 0.000 0.816 273 L CB -0.764 41.330 42.059 0.059 0.000 0.952 273 L HN 0.552 nan 8.230 nan 0.000 0.455 274 H N 1.338 120.339 119.070 -0.115 0.000 2.387 274 H HA -0.129 4.428 4.556 0.001 0.000 0.299 274 H C -0.750 174.623 175.328 0.075 0.000 1.099 274 H CA 1.755 57.807 56.048 0.006 0.000 1.315 274 H CB -0.716 29.095 29.762 0.082 0.000 1.380 274 H HN 0.092 nan 8.280 nan 0.000 0.513 275 P HA -0.110 nan 4.420 nan 0.000 0.223 275 P C 0.853 178.138 177.300 -0.024 0.000 1.144 275 P CA 1.132 64.254 63.100 0.037 0.000 0.783 275 P CB -0.006 31.759 31.700 0.108 0.000 0.771 276 L N -2.160 119.051 121.223 -0.021 0.000 2.558 276 L HA 0.080 4.420 4.340 0.001 0.000 0.225 276 L C 0.966 177.818 176.870 -0.029 0.000 1.128 276 L CA -0.258 54.575 54.840 -0.011 0.000 0.868 276 L CB -0.488 41.581 42.059 0.016 0.000 1.006 276 L HN -0.034 nan 8.230 nan 0.000 0.454 277 L N 0.769 121.944 121.223 -0.080 0.000 2.514 277 L HA -0.073 4.268 4.340 0.001 0.000 0.280 277 L C 1.185 178.029 176.870 -0.044 0.000 1.223 277 L CA 0.632 55.433 54.840 -0.066 0.000 0.864 277 L CB 0.417 42.395 42.059 -0.135 0.000 1.118 277 L HN 0.173 nan 8.230 nan 0.000 0.494 278 K N 0.922 121.311 120.400 -0.019 0.000 2.373 278 K HA 0.234 4.554 4.320 0.001 0.000 0.200 278 K C -0.432 176.151 176.600 -0.029 0.000 1.054 278 K CA -0.049 56.221 56.287 -0.027 0.000 1.065 278 K CB 0.717 33.197 32.500 -0.032 0.000 0.886 278 K HN 0.586 nan 8.250 nan 0.000 0.546 279 D N 0.565 120.964 120.400 -0.002 0.000 2.579 279 D HA 0.189 4.830 4.640 0.001 0.000 0.257 279 D C -0.905 175.424 176.300 0.050 0.000 1.176 279 D CA -0.557 53.454 54.000 0.018 0.000 0.914 279 D CB 1.888 42.709 40.800 0.034 0.000 1.431 279 D HN -0.191 nan 8.370 nan 0.000 0.454 280 K N 0.415 120.857 120.400 0.069 0.000 2.485 280 K HA 0.194 4.514 4.320 0.001 0.000 0.277 280 K C 0.050 176.730 176.600 0.133 0.000 0.990 280 K CA 0.326 56.672 56.287 0.098 0.000 0.994 280 K CB 0.688 33.249 32.500 0.101 0.000 0.906 280 K HN 0.128 nan 8.250 nan 0.000 0.488 281 S N 0.371 116.163 115.700 0.154 0.000 2.536 281 S HA 0.129 4.599 4.470 0.001 0.000 0.298 281 S C 1.075 175.798 174.600 0.205 0.000 1.083 281 S CA -0.628 57.685 58.200 0.188 0.000 0.995 281 S CB 1.465 64.781 63.200 0.193 0.000 1.058 281 S HN 0.626 nan 8.310 nan 0.000 0.488 282 S N 3.313 119.147 115.700 0.223 0.000 2.440 282 S HA -0.108 4.363 4.470 0.001 0.000 0.238 282 S C 0.572 175.300 174.600 0.212 0.000 1.010 282 S CA 1.365 59.700 58.200 0.225 0.000 0.972 282 S CB -1.087 62.264 63.200 0.253 0.000 0.774 282 S HN 0.993 nan 8.310 nan 0.000 0.501 283 N N 0.246 119.079 118.700 0.222 0.000 2.740 283 N HA -0.246 4.495 4.740 0.001 0.000 0.248 283 N C 0.418 176.034 175.510 0.177 0.000 1.062 283 N CA 0.771 53.945 53.050 0.207 0.000 0.704 283 N CB -1.751 36.849 38.487 0.189 0.000 0.968 283 N HN 0.696 nan 8.380 nan 0.000 0.547 284 H N 0.129 119.249 119.070 0.084 0.000 2.352 284 H HA 0.067 4.624 4.556 0.001 0.000 0.299 284 H C 0.449 175.768 175.328 -0.016 0.000 1.097 284 H CA 1.897 57.952 56.048 0.012 0.000 1.311 284 H CB 0.269 29.982 29.762 -0.081 0.000 1.377 284 H HN 0.402 nan 8.280 nan 0.000 0.504 285 L N -0.847 120.246 121.223 -0.217 0.000 2.323 285 L HA 0.226 4.567 4.340 0.001 0.000 0.265 285 L C -1.165 175.713 176.870 0.014 0.000 1.012 285 L CA -1.248 53.456 54.840 -0.226 0.000 0.820 285 L CB 1.908 43.737 42.059 -0.384 0.000 1.334 285 L HN 0.058 nan 8.230 nan 0.000 0.427 286 Y N 2.968 123.228 120.300 -0.067 0.000 2.842 286 Y HA 0.425 4.976 4.550 0.001 0.000 0.334 286 Y C -2.480 173.382 175.900 -0.063 0.000 1.019 286 Y CA -2.245 55.834 58.100 -0.035 0.000 1.258 286 Y CB 1.023 39.440 38.460 -0.071 0.000 1.106 286 Y HN 0.266 nan 8.280 nan 0.000 0.545 287 P HA 0.322 nan 4.420 nan 0.000 0.284 287 P C -0.728 176.418 177.300 -0.258 0.000 1.253 287 P CA -0.165 62.858 63.100 -0.128 0.000 0.800 287 P CB 1.256 33.015 31.700 0.098 0.000 0.961 288 I N -0.263 120.175 120.570 -0.220 0.000 2.693 288 I HA 0.584 4.754 4.170 0.001 0.000 0.303 288 I C -1.117 174.882 176.117 -0.196 0.000 1.025 288 I CA -1.300 59.866 61.300 -0.224 0.000 1.086 288 I CB 1.867 39.600 38.000 -0.443 0.000 1.268 288 I HN 0.040 nan 8.210 nan 0.000 0.440 289 L N 5.652 126.815 121.223 -0.101 0.000 2.316 289 L HA 0.502 4.843 4.340 0.001 0.000 0.280 289 L C -0.100 176.802 176.870 0.054 0.000 1.006 289 L CA -0.560 54.228 54.840 -0.086 0.000 0.836 289 L CB 1.573 43.586 42.059 -0.077 0.000 1.221 289 L HN 0.630 nan 8.230 nan 0.000 0.418 290 M N 2.355 122.026 119.600 0.117 0.000 2.248 290 M HA 0.137 4.618 4.480 0.001 0.000 0.337 290 M C 0.549 177.079 176.300 0.383 0.000 1.121 290 M CA -0.226 55.251 55.300 0.295 0.000 1.155 290 M CB 0.248 33.116 32.600 0.446 0.000 1.514 290 M HN 0.452 nan 8.290 nan 0.000 0.452 291 H N 3.333 122.595 119.070 0.319 0.000 3.038 291 H HA -0.072 4.485 4.556 0.001 0.000 0.338 291 H C 0.821 176.109 175.328 -0.067 0.000 1.041 291 H CA 0.989 57.127 56.048 0.150 0.000 1.394 291 H CB 0.755 30.626 29.762 0.182 0.000 1.357 291 H HN 0.742 nan 8.280 nan 0.000 0.600 292 Q N 4.132 123.635 119.800 -0.494 0.000 2.248 292 Q HA -0.220 4.121 4.340 0.001 0.000 0.208 292 Q C 1.564 177.202 176.000 -0.603 0.000 0.984 292 Q CA 1.876 56.939 55.803 -1.233 0.000 0.875 292 Q CB -0.259 27.911 28.738 -0.946 0.000 0.910 292 Q HN 0.722 nan 8.270 nan 0.000 0.433 293 K N -0.066 120.290 120.400 -0.074 0.000 2.360 293 K HA -0.099 4.222 4.320 0.001 0.000 0.201 293 K C 0.754 177.130 176.600 -0.372 0.000 1.046 293 K CA 1.143 57.249 56.287 -0.302 0.000 0.945 293 K CB -0.083 32.091 32.500 -0.544 0.000 0.750 293 K HN 0.212 nan 8.250 nan 0.000 0.464 294 F N 0.086 120.082 119.950 0.076 0.000 2.749 294 F HA 0.302 4.829 4.527 0.001 0.000 0.300 294 F C 1.425 177.332 175.800 0.180 0.000 1.103 294 F CA -0.609 57.461 58.000 0.116 0.000 1.342 294 F CB -0.130 38.996 39.000 0.210 0.000 1.098 294 F HN -0.111 nan 8.300 nan 0.000 0.586 295 F N 0.724 120.739 119.950 0.107 0.000 2.091 295 F HA -0.313 4.215 4.527 0.001 0.000 0.299 295 F C 2.713 178.465 175.800 -0.080 0.000 1.103 295 F CA 1.468 59.462 58.000 -0.010 0.000 1.228 295 F CB -0.863 38.108 39.000 -0.048 0.000 0.984 295 F HN 0.049 nan 8.300 nan 0.000 0.477 296 T N -2.551 112.088 114.554 0.141 0.000 2.962 296 T HA -0.184 4.166 4.350 0.001 0.000 0.270 296 T C 1.384 176.100 174.700 0.027 0.000 1.088 296 T CA 1.033 63.158 62.100 0.041 0.000 1.127 296 T CB -1.287 67.599 68.868 0.030 0.000 0.883 296 T HN 0.518 nan 8.240 nan 0.000 0.493 297 C N -0.108 119.221 119.300 0.049 0.000 2.668 297 C HA 0.556 5.017 4.460 0.001 0.000 0.301 297 C C 2.074 176.999 174.990 -0.109 0.000 1.351 297 C CA -1.340 57.686 59.018 0.012 0.000 1.757 297 C CB -1.242 26.554 27.740 0.094 0.000 2.179 297 C HN 0.475 nan 8.230 nan 0.000 0.586 298 K N 1.922 122.266 120.400 -0.094 0.000 2.063 298 K HA -0.224 4.097 4.320 0.001 0.000 0.208 298 K C 2.169 178.656 176.600 -0.187 0.000 1.048 298 K CA 1.769 57.958 56.287 -0.165 0.000 0.928 298 K CB -0.080 32.325 32.500 -0.158 0.000 0.713 298 K HN 0.407 nan 8.250 nan 0.000 0.442 299 K N 1.083 121.404 120.400 -0.132 0.000 2.057 299 K HA -0.092 4.229 4.320 0.001 0.000 0.207 299 K C 1.896 178.444 176.600 -0.088 0.000 1.049 299 K CA 1.346 57.567 56.287 -0.110 0.000 0.931 299 K CB -0.246 32.211 32.500 -0.073 0.000 0.714 299 K HN 0.183 nan 8.250 nan 0.000 0.440 300 L N 0.020 121.219 121.223 -0.040 0.000 2.093 300 L HA -0.121 4.219 4.340 0.001 0.000 0.208 300 L C 2.308 179.203 176.870 0.043 0.000 1.085 300 L CA 1.043 55.932 54.840 0.081 0.000 0.755 300 L CB -0.368 41.865 42.059 0.290 0.000 0.904 300 L HN 0.167 nan 8.230 nan 0.000 0.435 301 I N -0.336 120.035 120.570 -0.333 0.000 2.202 301 I HA -0.299 3.871 4.170 0.001 0.000 0.242 301 I C 2.414 178.361 176.117 -0.284 0.000 1.091 301 I CA 1.307 62.255 61.300 -0.587 0.000 1.368 301 I CB -0.182 37.241 38.000 -0.961 0.000 1.058 301 I HN 0.183 nan 8.210 nan 0.000 0.410 302 L N 0.246 121.338 121.223 -0.218 0.000 2.046 302 L HA -0.219 4.121 4.340 0.001 0.000 0.208 302 L C 2.510 179.328 176.870 -0.087 0.000 1.077 302 L CA 1.526 56.285 54.840 -0.136 0.000 0.747 302 L CB -0.607 41.346 42.059 -0.178 0.000 0.896 302 L HN 0.252 nan 8.230 nan 0.000 0.432 303 E N -0.693 119.451 120.200 -0.094 0.000 2.077 303 E HA -0.228 4.123 4.350 0.001 0.000 0.193 303 E C 2.342 178.972 176.600 0.050 0.000 0.989 303 E CA 1.439 57.814 56.400 -0.041 0.000 0.800 303 E CB -0.109 29.575 29.700 -0.026 0.000 0.746 303 E HN 0.313 nan 8.360 nan 0.000 0.452 304 S N 0.575 116.313 115.700 0.064 0.000 2.368 304 S HA -0.111 4.360 4.470 0.001 0.000 0.225 304 S C 2.014 176.663 174.600 0.082 0.000 1.030 304 S CA 0.709 58.962 58.200 0.089 0.000 0.999 304 S CB -0.160 63.141 63.200 0.169 0.000 0.844 304 S HN 0.157 nan 8.310 nan 0.000 0.459 305 L N 0.718 121.980 121.223 0.065 0.000 2.012 305 L HA -0.149 4.192 4.340 0.001 0.000 0.210 305 L C 2.638 179.600 176.870 0.153 0.000 1.073 305 L CA 1.819 56.715 54.840 0.093 0.000 0.748 305 L CB -0.903 41.202 42.059 0.077 0.000 0.891 305 L HN 0.488 nan 8.230 nan 0.000 0.431 306 H N 0.118 119.204 119.070 0.026 0.000 2.387 306 H HA -0.161 4.396 4.556 0.001 0.000 0.299 306 H C 2.208 177.564 175.328 0.047 0.000 1.099 306 H CA 1.277 57.352 56.048 0.044 0.000 1.315 306 H CB 0.152 29.934 29.762 0.032 0.000 1.380 306 H HN 0.326 nan 8.280 nan 0.000 0.513 307 K N 0.724 121.218 120.400 0.157 0.000 2.209 307 K HA -0.089 4.232 4.320 0.001 0.000 0.204 307 K C 1.893 178.539 176.600 0.078 0.000 1.048 307 K CA 0.714 57.058 56.287 0.095 0.000 0.940 307 K CB 0.061 32.603 32.500 0.070 0.000 0.729 307 K HN 0.236 nan 8.250 nan 0.000 0.451 308 R N -0.493 120.059 120.500 0.087 0.000 2.310 308 R HA 0.037 4.377 4.340 0.001 0.000 0.202 308 R C 0.815 177.181 176.300 0.109 0.000 0.933 308 R CA 0.488 56.642 56.100 0.090 0.000 1.054 308 R CB 0.483 30.839 30.300 0.094 0.000 0.985 308 R HN 0.326 nan 8.270 nan 0.000 0.489 309 G N 1.417 110.269 108.800 0.087 0.000 2.143 309 G HA2 -0.266 3.695 3.960 0.001 0.000 0.249 309 G HA3 -0.266 3.695 3.960 0.001 0.000 0.249 309 G C 0.116 175.104 174.900 0.146 0.000 0.981 309 G CA -0.245 44.904 45.100 0.082 0.000 0.665 309 G HN 0.275 nan 8.290 nan 0.000 0.528 310 I N 1.551 122.180 120.570 0.099 0.000 2.310 310 I HA 0.296 4.467 4.170 0.001 0.000 0.287 310 I C 0.937 176.990 176.117 -0.106 0.000 1.073 310 I CA -0.541 60.815 61.300 0.093 0.000 1.216 310 I CB 0.860 38.917 38.000 0.095 0.000 1.415 310 I HN -0.026 nan 8.210 nan 0.000 0.480 311 L N 6.641 127.761 121.223 -0.171 0.000 2.583 311 L HA 0.377 4.718 4.340 0.001 0.000 0.239 311 L C 1.092 177.895 176.870 -0.111 0.000 1.347 311 L CA -0.356 54.146 54.840 -0.563 0.000 1.246 311 L CB -0.523 41.359 42.059 -0.295 0.000 1.496 311 L HN 0.621 nan 8.230 nan 0.000 0.413 312 A N 1.147 123.982 122.820 0.026 0.000 2.406 312 A HA 0.378 4.699 4.320 0.001 0.000 0.243 312 A C -0.031 177.651 177.584 0.162 0.000 1.082 312 A CA 0.125 52.237 52.037 0.124 0.000 0.786 312 A CB 0.908 19.946 19.000 0.063 0.000 1.029 312 A HN 0.521 nan 8.150 nan 0.000 0.495 313 Q N -0.187 119.568 119.800 -0.076 0.000 2.528 313 Q HA 0.652 4.993 4.340 0.001 0.000 0.289 313 Q C -1.687 174.098 176.000 -0.359 0.000 1.091 313 Q CA -0.496 55.158 55.803 -0.249 0.000 0.797 313 Q CB 2.085 30.504 28.738 -0.532 0.000 1.466 313 Q HN 0.601 nan 8.270 nan 0.000 0.436 314 V N 2.225 121.882 119.914 -0.428 0.000 2.495 314 V HA 0.504 4.625 4.120 0.001 0.000 0.298 314 V C -1.209 174.551 176.094 -0.558 0.000 1.031 314 V CA -0.656 61.447 62.300 -0.329 0.000 0.871 314 V CB 1.466 33.202 31.823 -0.145 0.000 0.988 314 V HN 0.791 nan 8.190 nan 0.000 0.432 315 H N 4.292 123.239 119.070 -0.205 0.000 2.860 315 H HA 0.710 5.266 4.556 0.001 0.000 0.312 315 H C -1.441 173.897 175.328 0.018 0.000 0.995 315 H CA -0.308 55.400 56.048 -0.567 0.000 1.311 315 H CB 0.977 30.212 29.762 -0.878 0.000 1.478 315 H HN 0.621 nan 8.280 nan 0.000 0.508 316 Y N 0.081 120.618 120.300 0.395 0.000 2.597 316 Y HA 0.205 4.755 4.550 0.002 0.000 0.340 316 Y C -0.071 175.732 175.900 -0.162 0.000 1.097 316 Y CA -1.389 56.816 58.100 0.174 0.000 1.037 316 Y CB 1.634 40.196 38.460 0.171 0.000 1.305 316 Y HN 0.374 nan 8.280 nan 0.000 0.463 317 K N 3.353 123.562 120.400 -0.319 0.000 2.472 317 K HA 0.113 4.434 4.320 0.001 0.000 0.280 317 K C -2.625 173.444 176.600 -0.884 0.000 1.028 317 K CA -1.129 54.454 56.287 -1.174 0.000 1.045 317 K CB 0.286 32.260 32.500 -0.877 0.000 0.902 317 K HN 0.208 nan 8.250 nan 0.000 0.478 318 P HA -0.060 nan 4.420 nan 0.000 0.264 318 P C 0.417 177.020 177.300 -1.162 0.000 1.193 318 P CA 0.321 62.808 63.100 -1.021 0.000 0.763 318 P CB 0.420 31.331 31.700 -1.315 0.000 0.810 319 I N 2.873 122.863 120.570 -0.968 0.000 2.335 319 I HA -0.293 3.877 4.170 0.001 0.000 0.251 319 I C 1.918 177.540 176.117 -0.825 0.000 1.129 319 I CA 1.606 62.432 61.300 -0.790 0.000 1.402 319 I CB -0.592 37.001 38.000 -0.680 0.000 1.069 319 I HN 0.496 nan 8.210 nan 0.000 0.424 320 Y N 0.210 120.000 120.300 -0.850 0.000 2.574 320 Y HA -0.082 4.469 4.550 0.002 0.000 0.294 320 Y C 2.173 177.970 175.900 -0.172 0.000 1.142 320 Y CA 0.318 58.156 58.100 -0.437 0.000 1.314 320 Y CB -0.982 37.198 38.460 -0.468 0.000 0.991 320 Y HN 0.182 nan 8.280 nan 0.000 0.555 321 Q N -0.202 119.323 119.800 -0.459 0.000 2.378 321 Q HA -0.045 4.295 4.340 0.001 0.000 0.205 321 Q C -0.354 175.570 176.000 -0.127 0.000 0.954 321 Q CA 0.169 55.819 55.803 -0.255 0.000 0.901 321 Q CB -0.057 28.389 28.738 -0.487 0.000 0.981 321 Q HN 0.487 nan 8.270 nan 0.000 0.483 322 Y N 1.314 121.593 120.300 -0.036 0.000 2.480 322 Y HA -0.127 4.423 4.550 0.000 0.000 0.338 322 Y C 1.631 177.612 175.900 0.135 0.000 1.220 322 Y CA 0.209 58.345 58.100 0.059 0.000 1.430 322 Y CB 0.307 38.836 38.460 0.115 0.000 1.311 322 Y HN 0.080 nan 8.280 nan 0.000 0.575 323 Q N 1.613 121.576 119.800 0.271 0.000 2.112 323 Q HA -0.244 4.097 4.340 0.001 0.000 0.206 323 Q C 1.899 177.968 176.000 0.116 0.000 0.987 323 Q CA 1.880 57.775 55.803 0.152 0.000 0.858 323 Q CB -0.135 28.662 28.738 0.099 0.000 0.905 323 Q HN 0.818 nan 8.270 nan 0.000 0.420 324 L N -0.047 121.239 121.223 0.105 0.000 2.012 324 L HA -0.201 4.140 4.340 0.001 0.000 0.210 324 L C 1.807 178.600 176.870 -0.128 0.000 1.073 324 L CA 1.881 56.681 54.840 -0.067 0.000 0.748 324 L CB -0.729 41.228 42.059 -0.171 0.000 0.891 324 L HN 0.295 nan 8.230 nan 0.000 0.431 325 Y N -0.878 119.516 120.300 0.157 0.000 2.263 325 Y HA -0.151 4.401 4.550 0.002 0.000 0.292 325 Y C 2.705 178.743 175.900 0.230 0.000 1.130 325 Y CA 1.195 59.469 58.100 0.289 0.000 1.179 325 Y CB -0.386 38.318 38.460 0.406 0.000 0.998 325 Y HN 0.247 nan 8.280 nan 0.000 0.532 326 Q N 0.301 120.270 119.800 0.282 0.000 2.084 326 Q HA -0.258 4.083 4.340 0.001 0.000 0.202 326 Q C 2.262 178.304 176.000 0.069 0.000 0.978 326 Q CA 1.625 57.536 55.803 0.180 0.000 0.844 326 Q CB -0.511 28.312 28.738 0.142 0.000 0.898 326 Q HN 0.612 nan 8.270 nan 0.000 0.426 327 Q N 0.081 119.881 119.800 0.001 0.000 2.084 327 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 327 Q C 2.089 177.985 176.000 -0.174 0.000 0.978 327 Q CA 0.983 56.743 55.803 -0.071 0.000 0.844 327 Q CB 0.044 28.733 28.738 -0.083 0.000 0.898 327 Q HN 0.329 nan 8.270 nan 0.000 0.426 328 L N -1.291 119.716 121.223 -0.359 0.000 2.131 328 L HA -0.007 4.334 4.340 0.001 0.000 0.206 328 L C 1.278 177.738 176.870 -0.683 0.000 1.087 328 L CA 0.818 55.217 54.840 -0.735 0.000 0.767 328 L CB 0.062 41.261 42.059 -1.433 0.000 0.917 328 L HN 0.250 nan 8.230 nan 0.000 0.441 329 F N -2.679 117.318 119.950 0.078 0.000 2.834 329 F HA 0.212 4.739 4.527 -0.000 0.000 0.332 329 F C 0.792 176.642 175.800 0.083 0.000 1.056 329 F CA -0.472 57.586 58.000 0.097 0.000 1.178 329 F CB 0.115 39.217 39.000 0.170 0.000 1.037 329 F HN -0.049 nan 8.300 nan 0.000 0.580 330 N N 1.814 120.642 118.700 0.214 0.000 2.725 330 N HA -0.174 4.567 4.740 0.001 0.000 0.251 330 N C -0.680 174.904 175.510 0.124 0.000 1.031 330 N CA 0.806 53.938 53.050 0.137 0.000 0.720 330 N CB -1.321 37.216 38.487 0.084 0.000 0.930 330 N HN 0.104 nan 8.380 nan 0.000 0.543 331 T N 0.663 115.313 114.554 0.160 0.000 2.888 331 T HA 0.423 4.774 4.350 0.001 0.000 0.301 331 T C 0.876 175.501 174.700 -0.125 0.000 1.001 331 T CA 0.279 62.395 62.100 0.028 0.000 1.147 331 T CB 0.901 69.784 68.868 0.024 0.000 0.931 331 T HN 0.528 nan 8.240 nan 0.000 0.541 332 A N 5.637 128.365 122.820 -0.154 0.000 2.477 332 A HA 0.476 4.797 4.320 0.001 0.000 0.246 332 A C -1.970 175.392 177.584 -0.369 0.000 1.078 332 A CA -1.321 50.612 52.037 -0.173 0.000 0.770 332 A CB -0.409 18.527 19.000 -0.106 0.000 1.011 332 A HN 0.533 nan 8.150 nan 0.000 0.494 333 P HA 0.275 nan 4.420 nan 0.000 0.269 333 P C -0.948 176.243 177.300 -0.183 0.000 1.209 333 P CA 0.096 63.049 63.100 -0.246 0.000 0.776 333 P CB 0.371 32.093 31.700 0.036 0.000 0.876 334 L N 2.831 123.997 121.223 -0.095 0.000 2.280 334 L HA 0.314 4.654 4.340 0.001 0.000 0.287 334 L C 1.803 178.696 176.870 0.039 0.000 1.023 334 L CA -0.531 54.295 54.840 -0.025 0.000 0.819 334 L CB 1.202 43.262 42.059 0.000 0.000 1.212 334 L HN 0.458 nan 8.230 nan 0.000 0.420 335 K N 1.656 122.070 120.400 0.024 0.000 2.044 335 K HA -0.241 4.080 4.320 0.001 0.000 0.210 335 K C 2.012 178.637 176.600 0.042 0.000 1.049 335 K CA 2.252 58.564 56.287 0.041 0.000 0.927 335 K CB 0.095 32.617 32.500 0.038 0.000 0.713 335 K HN 0.799 nan 8.250 nan 0.000 0.443 336 S N 0.204 115.922 115.700 0.029 0.000 2.370 336 S HA -0.150 4.321 4.470 0.001 0.000 0.226 336 S C 2.188 176.808 174.600 0.033 0.000 1.033 336 S CA 1.092 59.309 58.200 0.028 0.000 1.011 336 S CB -0.458 62.740 63.200 -0.003 0.000 0.852 336 S HN 0.440 nan 8.310 nan 0.000 0.457 337 A N 2.021 124.852 122.820 0.019 0.000 1.897 337 A HA -0.002 4.318 4.320 0.001 0.000 0.215 337 A C 2.303 179.874 177.584 -0.021 0.000 1.181 337 A CA 1.193 53.228 52.037 -0.003 0.000 0.620 337 A CB -0.489 18.512 19.000 0.002 0.000 0.821 337 A HN 0.475 nan 8.150 nan 0.000 0.443 338 E N 0.663 120.836 120.200 -0.045 0.000 2.051 338 E HA -0.177 4.174 4.350 0.001 0.000 0.192 338 E C 1.450 177.782 176.600 -0.447 0.000 0.991 338 E CA 1.404 57.665 56.400 -0.232 0.000 0.799 338 E CB -0.462 29.183 29.700 -0.092 0.000 0.748 338 E HN 0.548 nan 8.360 nan 0.000 0.449 339 D N 0.217 120.539 120.400 -0.129 0.000 2.117 339 D HA -0.131 4.510 4.640 0.001 0.000 0.197 339 D C 1.771 178.016 176.300 -0.091 0.000 0.987 339 D CA 0.562 54.545 54.000 -0.028 0.000 0.829 339 D CB -0.490 40.402 40.800 0.153 0.000 0.961 339 D HN 0.098 nan 8.370 nan 0.000 0.460 340 F N 0.494 120.362 119.950 -0.137 0.000 2.102 340 F HA -0.274 4.254 4.527 0.001 0.000 0.298 340 F C 2.321 178.035 175.800 -0.142 0.000 1.105 340 F CA 1.176 59.103 58.000 -0.122 0.000 1.239 340 F CB -0.421 38.500 39.000 -0.131 0.000 0.991 340 F HN -0.065 nan 8.300 nan 0.000 0.474 341 Y N 0.726 120.933 120.300 -0.155 0.000 2.128 341 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 341 Y C 2.516 178.215 175.900 -0.335 0.000 1.154 341 Y CA 2.376 60.333 58.100 -0.239 0.000 1.149 341 Y CB -1.300 37.003 38.460 -0.262 0.000 0.976 341 Y HN 0.303 nan 8.280 nan 0.000 0.505 342 H N -1.082 117.621 119.070 -0.612 0.000 2.387 342 H HA -0.038 4.518 4.556 0.001 0.000 0.299 342 H C 2.235 176.980 175.328 -0.971 0.000 1.090 342 H CA 0.658 56.105 56.048 -1.001 0.000 1.332 342 H CB -0.042 28.896 29.762 -1.373 0.000 1.386 342 H HN 0.441 nan 8.280 nan 0.000 0.516 343 A N 0.721 123.149 122.820 -0.653 0.000 1.970 343 A HA -0.064 4.257 4.320 0.001 0.000 0.216 343 A C 1.282 178.693 177.584 -0.289 0.000 1.170 343 A CA 0.270 52.152 52.037 -0.258 0.000 0.645 343 A CB 0.176 19.133 19.000 -0.071 0.000 0.816 343 A HN 0.234 nan 8.150 nan 0.000 0.447 344 E N 0.371 120.291 120.200 -0.466 0.000 2.313 344 E HA 0.481 4.832 4.350 0.001 0.000 0.276 344 E C -1.369 175.072 176.600 -0.265 0.000 1.031 344 E CA -0.028 56.102 56.400 -0.450 0.000 0.857 344 E CB 0.525 29.851 29.700 -0.624 0.000 1.040 344 E HN 0.403 nan 8.360 nan 0.000 0.408 345 I N 2.230 122.673 120.570 -0.212 0.000 2.569 345 I HA 0.118 4.288 4.170 0.001 0.000 0.290 345 I C -0.538 175.500 176.117 -0.131 0.000 1.088 345 I CA -0.655 60.544 61.300 -0.168 0.000 1.047 345 I CB 2.256 40.154 38.000 -0.170 0.000 1.237 345 I HN 0.238 nan 8.210 nan 0.000 0.421 346 S N 6.518 122.162 115.700 -0.093 0.000 2.438 346 S HA 0.580 5.051 4.470 0.001 0.000 0.293 346 S C -0.151 174.432 174.600 -0.028 0.000 1.141 346 S CA -0.582 57.584 58.200 -0.057 0.000 1.080 346 S CB 0.689 63.852 63.200 -0.062 0.000 0.978 346 S HN 0.317 nan 8.310 nan 0.000 0.479 347 L N 3.576 124.804 121.223 0.008 0.000 2.416 347 L HA 0.447 4.788 4.340 0.001 0.000 0.262 347 L C -2.279 174.660 176.870 0.115 0.000 1.093 347 L CA -2.735 52.105 54.840 0.000 0.000 0.801 347 L CB 0.445 42.380 42.059 -0.206 0.000 1.191 347 L HN 0.283 nan 8.230 nan 0.000 0.459 348 P HA -0.054 nan 4.420 nan 0.000 0.261 348 P C -0.983 176.414 177.300 0.161 0.000 1.183 348 P CA 0.104 63.327 63.100 0.205 0.000 0.761 348 P CB 0.245 32.036 31.700 0.152 0.000 0.785 349 C N 5.798 125.182 119.300 0.141 0.000 2.982 349 C HA 0.597 5.058 4.460 0.001 0.000 0.372 349 C C -1.172 173.861 174.990 0.072 0.000 1.061 349 C CA -0.176 58.880 59.018 0.064 0.000 1.309 349 C CB -1.116 26.715 27.740 0.152 0.000 1.766 349 C HN 0.926 nan 8.230 nan 0.000 0.504 350 H N 1.828 120.909 119.070 0.019 0.000 2.948 350 H HA 0.688 5.244 4.556 0.001 0.000 0.315 350 H C 0.233 175.550 175.328 -0.018 0.000 1.360 350 H CA -0.112 55.940 56.048 0.007 0.000 1.125 350 H CB 1.056 30.821 29.762 0.004 0.000 1.844 350 H HN 0.303 nan 8.280 nan 0.000 0.529 351 A N 0.121 123.039 122.820 0.164 0.000 2.206 351 A HA -0.036 4.284 4.320 0.001 0.000 0.211 351 A C 0.868 178.488 177.584 0.060 0.000 1.158 351 A CA 0.916 52.966 52.037 0.022 0.000 0.761 351 A CB -0.584 18.410 19.000 -0.009 0.000 0.801 351 A HN 0.631 nan 8.150 nan 0.000 0.473 352 N N -0.317 118.545 118.700 0.270 0.000 2.230 352 N HA 0.207 4.947 4.740 0.001 0.000 0.202 352 N C -0.400 175.171 175.510 0.101 0.000 1.119 352 N CA 0.100 53.279 53.050 0.214 0.000 0.851 352 N CB 0.161 38.809 38.487 0.268 0.000 0.990 352 N HN 0.394 nan 8.380 nan 0.000 0.497 353 L N 2.360 123.479 121.223 -0.173 0.000 2.278 353 L HA 0.163 4.504 4.340 0.001 0.000 0.287 353 L C 0.290 177.068 176.870 -0.154 0.000 1.072 353 L CA -0.658 54.051 54.840 -0.219 0.000 0.819 353 L CB 0.427 42.213 42.059 -0.456 0.000 1.176 353 L HN 0.154 nan 8.230 nan 0.000 0.435 354 N N 3.699 122.350 118.700 -0.082 0.000 2.408 354 N HA 0.165 4.906 4.740 0.001 0.000 0.260 354 N C 0.641 176.059 175.510 -0.153 0.000 1.242 354 N CA -0.609 52.388 53.050 -0.089 0.000 0.959 354 N CB 0.823 39.291 38.487 -0.031 0.000 1.201 354 N HN 0.461 nan 8.380 nan 0.000 0.511 355 L N -0.915 120.222 121.223 -0.144 0.000 2.201 355 L HA -0.048 4.293 4.340 0.001 0.000 0.212 355 L C 2.324 179.091 176.870 -0.172 0.000 1.105 355 L CA 1.120 55.846 54.840 -0.189 0.000 0.775 355 L CB -0.445 41.523 42.059 -0.152 0.000 0.913 355 L HN 0.759 nan 8.230 nan 0.000 0.440 356 E N 0.021 120.156 120.200 -0.108 0.000 2.077 356 E HA -0.199 4.151 4.350 0.001 0.000 0.193 356 E C 2.228 178.769 176.600 -0.099 0.000 0.989 356 E CA 1.490 57.844 56.400 -0.077 0.000 0.800 356 E CB 0.165 29.847 29.700 -0.031 0.000 0.746 356 E HN 0.334 nan 8.360 nan 0.000 0.452 357 S N -0.194 115.439 115.700 -0.113 0.000 2.368 357 S HA -0.143 4.327 4.470 0.001 0.000 0.225 357 S C 2.013 176.377 174.600 -0.394 0.000 1.030 357 S CA 1.155 59.241 58.200 -0.190 0.000 0.999 357 S CB -0.149 62.982 63.200 -0.114 0.000 0.844 357 S HN 0.149 nan 8.310 nan 0.000 0.459 358 V N 1.898 121.551 119.914 -0.434 0.000 2.343 358 V HA -0.238 3.883 4.120 0.001 0.000 0.247 358 V C 2.457 178.233 176.094 -0.529 0.000 1.051 358 V CA 1.705 63.613 62.300 -0.653 0.000 1.036 358 V CB -0.817 30.517 31.823 -0.815 0.000 0.654 358 V HN 0.480 nan 8.190 nan 0.000 0.451 359 Q N 0.010 119.604 119.800 -0.344 0.000 2.061 359 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 359 Q C 2.260 178.232 176.000 -0.046 0.000 0.984 359 Q CA 1.864 57.551 55.803 -0.193 0.000 0.846 359 Q CB -0.312 28.386 28.738 -0.067 0.000 0.902 359 Q HN 0.622 nan 8.270 nan 0.000 0.421 360 N N 0.602 119.273 118.700 -0.048 0.000 2.120 360 N HA -0.127 4.614 4.740 0.001 0.000 0.188 360 N C 1.822 177.335 175.510 0.006 0.000 1.024 360 N CA 1.126 54.190 53.050 0.023 0.000 0.852 360 N CB -0.240 38.255 38.487 0.013 0.000 1.003 360 N HN 0.245 nan 8.380 nan 0.000 0.424 361 I N 1.196 121.687 120.570 -0.132 0.000 2.163 361 I HA -0.260 3.910 4.170 0.001 0.000 0.243 361 I C 2.346 178.525 176.117 0.104 0.000 1.085 361 I CA 1.158 62.416 61.300 -0.071 0.000 1.347 361 I CB -0.331 37.548 38.000 -0.201 0.000 1.044 361 I HN 0.066 nan 8.210 nan 0.000 0.408 362 A N 0.199 123.039 122.820 0.033 0.000 1.883 362 A HA -0.251 4.070 4.320 0.001 0.000 0.217 362 A C 2.227 179.904 177.584 0.155 0.000 1.186 362 A CA 1.691 53.767 52.037 0.066 0.000 0.624 362 A CB -0.986 17.727 19.000 -0.479 0.000 0.822 362 A HN 0.445 nan 8.150 nan 0.000 0.444 363 H N -0.861 118.295 119.070 0.143 0.000 2.423 363 H HA -0.066 4.491 4.556 0.001 0.000 0.297 363 H C 2.579 178.014 175.328 0.178 0.000 1.075 363 H CA 1.473 57.619 56.048 0.163 0.000 1.342 363 H CB -0.340 29.472 29.762 0.084 0.000 1.395 363 H HN 0.550 nan 8.280 nan 0.000 0.530 364 S N 0.221 116.071 115.700 0.250 0.000 2.383 364 S HA -0.087 4.384 4.470 0.001 0.000 0.227 364 S C 2.378 177.098 174.600 0.199 0.000 1.026 364 S CA 0.918 59.231 58.200 0.189 0.000 0.981 364 S CB -0.310 62.975 63.200 0.142 0.000 0.818 364 S HN 0.112 nan 8.310 nan 0.000 0.472 365 V N 2.145 122.209 119.914 0.250 0.000 2.295 365 V HA -0.150 3.971 4.120 0.001 0.000 0.246 365 V C 2.389 178.712 176.094 0.382 0.000 1.049 365 V CA 1.837 64.297 62.300 0.267 0.000 1.024 365 V CB -0.739 31.226 31.823 0.236 0.000 0.648 365 V HN 0.458 nan 8.190 nan 0.000 0.447 366 L N 0.332 121.818 121.223 0.438 0.000 2.042 366 L HA -0.222 4.119 4.340 0.001 0.000 0.210 366 L C 2.993 179.982 176.870 0.198 0.000 1.076 366 L CA 2.319 57.386 54.840 0.379 0.000 0.749 366 L CB -0.952 41.355 42.059 0.414 0.000 0.893 366 L HN 0.437 nan 8.230 nan 0.000 0.432 367 K N -0.323 120.197 120.400 0.199 0.000 2.097 367 K HA -0.168 4.152 4.320 0.001 0.000 0.206 367 K C 1.995 178.639 176.600 0.074 0.000 1.049 367 K CA 2.100 58.461 56.287 0.124 0.000 0.933 367 K CB -1.670 30.906 32.500 0.127 0.000 0.717 367 K HN 0.371 nan 8.250 nan 0.000 0.442 368 T N 0.235 114.842 114.554 0.087 0.000 2.674 368 T HA -0.043 4.307 4.350 0.001 0.000 0.265 368 T C 1.782 176.459 174.700 -0.038 0.000 1.039 368 T CA 1.527 63.645 62.100 0.032 0.000 1.150 368 T CB -0.397 68.452 68.868 -0.032 0.000 0.864 368 T HN 0.451 nan 8.240 nan 0.000 0.427 369 F N 1.247 121.058 119.950 -0.232 0.000 2.146 369 F HA -0.000 4.527 4.527 0.001 0.000 0.298 369 F C 2.572 178.087 175.800 -0.476 0.000 1.096 369 F CA 1.109 58.787 58.000 -0.537 0.000 1.275 369 F CB -0.324 38.160 39.000 -0.860 0.000 1.008 369 F HN 0.201 nan 8.300 nan 0.000 0.480 370 E N 0.251 120.231 120.200 -0.366 0.000 2.118 370 E HA -0.233 4.118 4.350 0.001 0.000 0.195 370 E C 2.210 178.849 176.600 0.065 0.000 0.992 370 E CA 1.489 57.816 56.400 -0.121 0.000 0.804 370 E CB -0.119 29.596 29.700 0.024 0.000 0.741 370 E HN 0.392 nan 8.360 nan 0.000 0.458 371 S N -0.894 114.839 115.700 0.055 0.000 2.481 371 S HA -0.088 4.383 4.470 0.001 0.000 0.231 371 S C 1.572 176.136 174.600 -0.060 0.000 0.996 371 S CA 0.392 58.589 58.200 -0.005 0.000 0.942 371 S CB -0.323 62.837 63.200 -0.066 0.000 0.768 371 S HN 0.214 nan 8.310 nan 0.000 0.520 372 F N 1.656 121.608 119.950 0.003 0.000 2.104 372 F HA 0.365 4.892 4.527 0.001 0.000 0.288 372 F C 1.236 177.111 175.800 0.126 0.000 1.107 372 F CA 0.780 58.822 58.000 0.070 0.000 1.208 372 F CB -0.380 38.685 39.000 0.108 0.000 1.033 372 F HN 0.128 nan 8.300 nan 0.000 0.478 373 K N 0.000 120.646 120.400 0.410 0.000 2.780 373 K HA 0.000 4.321 4.320 0.001 0.000 0.191 373 K CA 0.000 56.438 56.287 0.253 0.000 0.838 373 K CB 0.000 32.582 32.500 0.137 0.000 1.064 373 K HN 0.000 nan 8.250 nan 0.000 0.543