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 3m5v_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXDKNIIIG AXTALITPFK NGKVDEQSYA RLIKRQIENG IDAVVPVGTT DATA SEQUENCE GESATLTHEE HRTCIEIAVE TCKGTKVKVL AGAGSNATHE AVGLAKFAKE DATA SEQUENCE HGADGILSVA PYYNKPTQQG LYEHYKAIAQ SVDIPVLLYN VPGRTGCEIS DATA SEQUENCE TDTIIKLFRD CENIYGVKEA SGNIDKCVDL LAHEPRXXLI SGEDAINYPI DATA SEQUENCE LSNGGKGVIS VTSNLLPDXI SALTHFALDE NYKEAKKIND ELYNINKILF DATA SEQUENCE CESNPIPIKT AXYLAGLIES LEFRLPLCSP SKENFAKIEE VXKKYKIKGF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 -1 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 -1 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 3 K N 0.608 121.002 120.400 -0.010 0.000 2.361 3 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 3 K C 0.497 177.070 176.600 -0.044 0.000 1.032 3 K CA 0.013 56.293 56.287 -0.012 0.000 1.048 3 K CB 0.293 32.787 32.500 -0.010 0.000 0.842 3 K HN -0.053 nan 8.250 nan 0.000 0.526 4 N N 2.200 120.859 118.700 -0.069 0.000 2.469 4 N HA 0.161 4.901 4.740 -0.000 0.000 0.239 4 N C -0.613 174.741 175.510 -0.260 0.000 1.053 4 N CA -0.213 52.764 53.050 -0.122 0.000 0.937 4 N CB 0.042 38.473 38.487 -0.094 0.000 1.163 4 N HN 0.135 nan 8.380 nan 0.000 0.509 5 I N -0.466 119.912 120.570 -0.320 0.000 3.042 5 I HA 0.624 4.794 4.170 -0.000 0.000 0.310 5 I C -0.823 175.009 176.117 -0.475 0.000 1.117 5 I CA -1.100 59.811 61.300 -0.649 0.000 1.003 5 I CB 2.178 39.993 38.000 -0.308 0.000 1.228 5 I HN 0.095 nan 8.210 nan 0.000 0.443 6 I N 5.085 125.323 120.570 -0.554 0.000 2.448 6 I HA 0.491 4.661 4.170 -0.000 0.000 0.281 6 I C -0.275 175.894 176.117 0.087 0.000 1.027 6 I CA -0.415 60.813 61.300 -0.120 0.000 1.111 6 I CB 1.527 39.508 38.000 -0.032 0.000 1.236 6 I HN 0.630 nan 8.210 nan 0.000 0.452 7 I N 2.318 122.930 120.570 0.070 0.000 3.516 7 I HA 1.053 5.223 4.170 -0.000 0.000 0.307 7 I C 0.497 176.665 176.117 0.086 0.000 1.157 7 I CA -0.740 60.627 61.300 0.112 0.000 0.983 7 I CB 1.790 39.859 38.000 0.114 0.000 1.351 7 I HN 0.630 nan 8.210 nan 0.000 0.484 8 G N 0.562 109.417 108.800 0.093 0.000 2.545 8 G HA2 0.258 4.218 3.960 -0.000 0.000 0.216 8 G HA3 0.258 4.218 3.960 -0.000 0.000 0.216 8 G C -0.367 174.574 174.900 0.069 0.000 1.314 8 G CA -0.026 45.141 45.100 0.111 0.000 0.906 8 G HN 1.592 nan 8.290 nan 0.000 0.563 12 A N 4.290 127.100 122.820 -0.018 0.000 2.544 12 A HA 0.598 4.918 4.320 -0.000 0.000 0.301 12 A C 0.403 177.987 177.584 -0.000 0.000 1.368 12 A CA -0.223 51.810 52.037 -0.006 0.000 1.045 12 A CB -0.518 18.483 19.000 0.002 0.000 1.129 12 A HN 0.791 nan 8.150 nan 0.000 0.540 13 L N 3.682 124.907 121.223 0.003 0.000 2.455 13 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 13 L C 0.766 177.663 176.870 0.044 0.000 1.174 13 L CA -0.207 54.635 54.840 0.002 0.000 0.869 13 L CB 0.322 42.371 42.059 -0.017 0.000 1.130 13 L HN 0.721 nan 8.230 nan 0.000 0.474 14 I N -0.498 120.086 120.570 0.024 0.000 3.004 14 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 14 I C 0.055 176.203 176.117 0.052 0.000 1.144 14 I CA -0.133 61.175 61.300 0.013 0.000 1.353 14 I CB 0.582 38.566 38.000 -0.026 0.000 1.417 14 I HN 0.421 nan 8.210 nan 0.000 0.602 15 T N 4.998 119.487 114.554 -0.108 0.000 2.788 15 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 15 T C -2.464 171.883 174.700 -0.589 0.000 1.009 15 T CA -1.054 60.860 62.100 -0.311 0.000 0.949 15 T CB 0.986 69.564 68.868 -0.482 0.000 0.946 15 T HN 0.543 nan 8.240 nan 0.000 0.453 16 P HA 0.428 nan 4.420 nan 0.000 0.280 16 P C -1.081 175.940 177.300 -0.465 0.000 1.244 16 P CA -0.533 62.363 63.100 -0.340 0.000 0.784 16 P CB 0.599 32.244 31.700 -0.092 0.000 0.913 17 F N 1.823 121.727 119.950 -0.077 0.000 2.492 17 F HA 0.565 5.092 4.527 0.000 0.000 0.327 17 F C 0.950 176.717 175.800 -0.054 0.000 1.079 17 F CA -0.538 57.420 58.000 -0.070 0.000 0.967 17 F CB 2.192 41.145 39.000 -0.078 0.000 1.169 17 F HN 0.169 nan 8.300 nan 0.000 0.472 18 K N 2.196 122.698 120.400 0.170 0.000 2.541 18 K HA 0.312 4.632 4.320 -0.000 0.000 0.250 18 K C -0.667 175.971 176.600 0.064 0.000 0.950 18 K CA -0.540 55.799 56.287 0.086 0.000 0.805 18 K CB 0.734 33.266 32.500 0.053 0.000 1.166 18 K HN 0.670 nan 8.250 nan 0.000 0.430 19 N N 2.947 121.669 118.700 0.036 0.000 2.714 19 N HA -0.216 4.524 4.740 -0.000 0.000 0.252 19 N C 0.498 176.005 175.510 -0.006 0.000 1.014 19 N CA 1.591 54.648 53.050 0.010 0.000 0.735 19 N CB -1.329 37.165 38.487 0.010 0.000 0.924 19 N HN 1.114 nan 8.380 nan 0.000 0.540 20 G N -1.991 106.792 108.800 -0.028 0.000 2.168 20 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 20 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 20 G C 0.050 174.904 174.900 -0.076 0.000 0.977 20 G CA 1.042 46.074 45.100 -0.114 0.000 0.659 20 G HN 0.456 nan 8.290 nan 0.000 0.533 21 K N -0.185 120.247 120.400 0.054 0.000 2.340 21 K HA 0.645 4.965 4.320 -0.000 0.000 0.244 21 K C 0.392 177.142 176.600 0.251 0.000 0.973 21 K CA -0.962 55.390 56.287 0.108 0.000 0.828 21 K CB 2.137 34.669 32.500 0.053 0.000 1.226 21 K HN 0.093 nan 8.250 nan 0.000 0.437 22 V N 2.165 122.207 119.914 0.213 0.000 2.540 22 V HA -0.084 4.036 4.120 -0.000 0.000 0.297 22 V C 0.474 176.571 176.094 0.004 0.000 1.024 22 V CA 0.125 62.467 62.300 0.070 0.000 1.105 22 V CB 0.218 31.996 31.823 -0.076 0.000 0.938 22 V HN 0.567 nan 8.190 nan 0.000 0.482 23 D N 4.369 124.750 120.400 -0.032 0.000 2.422 23 D HA 0.121 4.761 4.640 -0.000 0.000 0.227 23 D C 1.090 177.387 176.300 -0.006 0.000 1.190 23 D CA -0.055 53.940 54.000 -0.008 0.000 0.905 23 D CB 0.854 41.655 40.800 0.001 0.000 1.034 23 D HN 0.663 nan 8.370 nan 0.000 0.507 24 E N 1.920 122.121 120.200 0.001 0.000 2.107 24 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 24 E C 1.545 178.181 176.600 0.060 0.000 0.982 24 E CA 0.725 57.142 56.400 0.029 0.000 0.809 24 E CB 0.307 30.016 29.700 0.014 0.000 0.756 24 E HN 0.598 nan 8.360 nan 0.000 0.459 25 Q N 0.317 120.130 119.800 0.021 0.000 2.050 25 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 25 Q C 2.390 178.381 176.000 -0.014 0.000 0.980 25 Q CA 1.429 57.230 55.803 -0.005 0.000 0.840 25 Q CB -0.146 28.574 28.738 -0.029 0.000 0.898 25 Q HN 0.110 nan 8.270 nan 0.000 0.424 26 S N -0.298 115.401 115.700 -0.001 0.000 2.368 26 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 26 S C 1.843 176.486 174.600 0.072 0.000 1.030 26 S CA 1.040 59.241 58.200 0.002 0.000 0.999 26 S CB -0.350 62.864 63.200 0.023 0.000 0.844 26 S HN 0.466 nan 8.310 nan 0.000 0.459 27 Y N 2.090 122.359 120.300 -0.052 0.000 2.128 27 Y HA -0.051 4.499 4.550 0.000 0.000 0.284 27 Y C 2.542 178.425 175.900 -0.027 0.000 1.154 27 Y CA 1.200 59.272 58.100 -0.047 0.000 1.149 27 Y CB -1.067 37.355 38.460 -0.063 0.000 0.976 27 Y HN 0.339 nan 8.280 nan 0.000 0.505 28 A N 0.039 122.891 122.820 0.053 0.000 1.902 28 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 28 A C 2.393 179.943 177.584 -0.057 0.000 1.181 28 A CA 1.773 53.790 52.037 -0.034 0.000 0.623 28 A CB -0.762 18.238 19.000 -0.000 0.000 0.818 28 A HN 0.487 nan 8.150 nan 0.000 0.443 29 R N -0.546 119.922 120.500 -0.053 0.000 2.091 29 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 29 R C 2.011 178.372 176.300 0.102 0.000 1.136 29 R CA 1.502 57.561 56.100 -0.069 0.000 0.959 29 R CB -0.382 29.741 30.300 -0.296 0.000 0.856 29 R HN 0.561 nan 8.270 nan 0.000 0.437 30 L N 0.115 121.404 121.223 0.110 0.000 2.093 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 30 L C 2.314 179.171 176.870 -0.023 0.000 1.085 30 L CA 1.134 56.048 54.840 0.123 0.000 0.755 30 L CB -0.294 41.792 42.059 0.046 0.000 0.904 30 L HN 0.246 nan 8.230 nan 0.000 0.435 31 I N -0.061 120.430 120.570 -0.132 0.000 2.252 31 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 31 I C 2.689 178.766 176.117 -0.067 0.000 1.102 31 I CA 1.265 62.473 61.300 -0.154 0.000 1.385 31 I CB -0.311 37.544 38.000 -0.242 0.000 1.064 31 I HN 0.243 nan 8.210 nan 0.000 0.414 32 K N 1.464 121.845 120.400 -0.031 0.000 2.103 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 32 K C 2.364 178.978 176.600 0.024 0.000 1.048 32 K CA 1.491 57.778 56.287 -0.001 0.000 0.930 32 K CB -0.123 32.383 32.500 0.009 0.000 0.716 32 K HN 0.155 nan 8.250 nan 0.000 0.444 33 R N 0.164 120.701 120.500 0.061 0.000 2.096 33 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 33 R C 2.223 178.514 176.300 -0.015 0.000 1.127 33 R CA 1.413 57.538 56.100 0.043 0.000 0.968 33 R CB -0.005 30.323 30.300 0.046 0.000 0.861 33 R HN 0.278 nan 8.270 nan 0.000 0.440 34 Q N 0.632 120.414 119.800 -0.030 0.000 2.050 34 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 34 Q C 2.264 178.248 176.000 -0.027 0.000 0.980 34 Q CA 1.621 57.399 55.803 -0.042 0.000 0.840 34 Q CB -0.280 28.424 28.738 -0.057 0.000 0.898 34 Q HN 0.456 nan 8.270 nan 0.000 0.424 35 I N 1.017 121.574 120.570 -0.023 0.000 2.208 35 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 35 I C 1.799 177.912 176.117 -0.005 0.000 1.097 35 I CA 1.338 62.630 61.300 -0.013 0.000 1.363 35 I CB -0.241 37.750 38.000 -0.015 0.000 1.051 35 I HN 0.232 nan 8.210 nan 0.000 0.413 36 E N 0.390 120.588 120.200 -0.004 0.000 2.511 36 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 36 E C 0.531 177.129 176.600 -0.004 0.000 1.066 36 E CA 0.205 56.605 56.400 -0.000 0.000 0.871 36 E CB -0.006 29.699 29.700 0.008 0.000 0.863 36 E HN 0.461 nan 8.360 nan 0.000 0.520 37 N N -0.153 118.541 118.700 -0.010 0.000 2.338 37 N HA 0.081 4.821 4.740 -0.000 0.000 0.251 37 N C 0.404 175.910 175.510 -0.006 0.000 1.199 37 N CA 0.453 53.495 53.050 -0.014 0.000 0.879 37 N CB 1.652 40.120 38.487 -0.032 0.000 1.159 37 N HN 0.219 nan 8.380 nan 0.000 0.514 38 G N 0.614 109.424 108.800 0.017 0.000 2.175 38 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 38 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 38 G C 0.142 175.097 174.900 0.091 0.000 0.982 38 G CA -0.414 44.728 45.100 0.071 0.000 0.641 38 G HN 0.246 nan 8.290 nan 0.000 0.527 39 I N 1.631 122.217 120.570 0.026 0.000 2.588 39 I HA 0.175 4.345 4.170 -0.000 0.000 0.283 39 I C 0.867 177.009 176.117 0.041 0.000 1.119 39 I CA 0.149 61.457 61.300 0.013 0.000 1.419 39 I CB 0.872 38.861 38.000 -0.019 0.000 1.394 39 I HN 0.057 nan 8.210 nan 0.000 0.562 40 D N 4.182 124.616 120.400 0.056 0.000 2.301 40 D HA 0.223 4.863 4.640 -0.000 0.000 0.206 40 D C 0.479 176.796 176.300 0.028 0.000 0.979 40 D CA 0.642 54.678 54.000 0.059 0.000 0.874 40 D CB 1.028 41.885 40.800 0.096 0.000 0.968 40 D HN 0.618 nan 8.370 nan 0.000 0.510 41 A N 0.434 123.265 122.820 0.019 0.000 2.612 41 A HA 0.558 4.878 4.320 -0.000 0.000 0.293 41 A C -1.003 176.580 177.584 -0.002 0.000 1.075 41 A CA -0.695 51.348 52.037 0.011 0.000 0.680 41 A CB 1.637 20.652 19.000 0.026 0.000 1.279 41 A HN -0.049 nan 8.150 nan 0.000 0.411 42 V N -1.415 118.494 119.914 -0.007 0.000 2.914 42 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 42 V C -0.799 175.294 176.094 -0.001 0.000 1.084 42 V CA -0.804 61.483 62.300 -0.021 0.000 0.963 42 V CB 1.663 33.453 31.823 -0.055 0.000 1.025 42 V HN 0.894 nan 8.190 nan 0.000 0.432 43 V N 4.717 124.632 119.914 0.001 0.000 2.284 43 V HA 0.444 4.564 4.120 -0.000 0.000 0.274 43 V C -2.266 173.852 176.094 0.040 0.000 1.023 43 V CA -1.333 60.982 62.300 0.024 0.000 0.808 43 V CB 1.336 33.165 31.823 0.010 0.000 1.035 43 V HN 0.901 nan 8.190 nan 0.000 0.445 44 P HA 0.268 nan 4.420 nan 0.000 0.278 44 P C 0.229 177.559 177.300 0.049 0.000 1.238 44 P CA 0.190 63.362 63.100 0.121 0.000 0.794 44 P CB 1.644 33.444 31.700 0.165 0.000 0.955 45 V N 0.436 120.354 119.914 0.005 0.000 5.616 45 V HA -0.238 3.882 4.120 -0.000 0.000 0.301 45 V C 1.152 177.220 176.094 -0.043 0.000 0.564 45 V CA 1.447 63.674 62.300 -0.121 0.000 0.653 45 V CB -2.242 29.312 31.823 -0.448 0.000 0.372 45 V HN 1.001 nan 8.190 nan 0.000 1.029 46 G N 0.109 108.926 108.800 0.028 0.000 2.606 46 G HA2 0.482 4.442 3.960 -0.000 0.000 0.262 46 G HA3 0.482 4.442 3.960 -0.000 0.000 0.262 46 G C 0.928 175.877 174.900 0.080 0.000 1.394 46 G CA 0.425 45.571 45.100 0.077 0.000 1.044 46 G HN 0.378 nan 8.290 nan 0.000 0.553 47 T N 0.271 114.900 114.554 0.125 0.000 2.746 47 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 47 T C 2.533 177.288 174.700 0.092 0.000 1.039 47 T CA 2.052 64.220 62.100 0.114 0.000 1.142 47 T CB -0.466 68.507 68.868 0.175 0.000 0.866 47 T HN 0.403 nan 8.240 nan 0.000 0.444 48 T N 1.016 115.623 114.554 0.088 0.000 2.915 48 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 48 T C 1.999 176.730 174.700 0.052 0.000 1.071 48 T CA 1.090 63.230 62.100 0.067 0.000 1.132 48 T CB -0.401 68.497 68.868 0.051 0.000 0.878 48 T HN 0.520 nan 8.240 nan 0.000 0.479 49 G N 0.460 109.286 108.800 0.043 0.000 3.233 49 G HA2 0.199 4.159 3.960 -0.000 0.000 0.227 49 G HA3 0.199 4.159 3.960 -0.000 0.000 0.227 49 G C 0.096 175.004 174.900 0.012 0.000 1.175 49 G CA -0.305 44.804 45.100 0.014 0.000 0.781 49 G HN 0.545 nan 8.290 nan 0.000 0.542 50 E N -0.294 119.942 120.200 0.061 0.000 2.416 50 E HA -0.253 4.097 4.350 -0.000 0.000 0.249 50 E C 1.538 178.182 176.600 0.073 0.000 1.124 50 E CA 0.372 56.833 56.400 0.102 0.000 0.732 50 E CB -1.476 28.349 29.700 0.208 0.000 1.286 50 E HN 0.367 nan 8.360 nan 0.000 0.394 51 S N -0.177 115.543 115.700 0.032 0.000 2.374 51 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 51 S C 2.131 176.756 174.600 0.041 0.000 1.037 51 S CA 1.683 59.891 58.200 0.014 0.000 1.024 51 S CB -0.042 63.171 63.200 0.021 0.000 0.861 51 S HN 0.593 nan 8.310 nan 0.000 0.456 52 A N 0.355 123.185 122.820 0.017 0.000 1.986 52 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 52 A C 2.316 179.911 177.584 0.019 0.000 1.171 52 A CA 2.385 54.416 52.037 -0.009 0.000 0.640 52 A CB -1.206 17.757 19.000 -0.062 0.000 0.811 52 A HN 0.824 nan 8.150 nan 0.000 0.451 53 T N -3.077 111.504 114.554 0.046 0.000 3.069 53 T HA 0.503 4.853 4.350 -0.000 0.000 0.252 53 T C 0.390 175.126 174.700 0.060 0.000 1.053 53 T CA -0.368 61.756 62.100 0.040 0.000 0.964 53 T CB -0.323 68.565 68.868 0.033 0.000 1.005 53 T HN 0.201 nan 8.240 nan 0.000 0.532 54 L N 3.207 124.484 121.223 0.089 0.000 2.395 54 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 54 L C 1.218 178.143 176.870 0.092 0.000 1.133 54 L CA -0.881 54.018 54.840 0.097 0.000 0.812 54 L CB 0.900 43.004 42.059 0.075 0.000 1.125 54 L HN 0.298 nan 8.230 nan 0.000 0.452 55 T N -3.379 111.225 114.554 0.083 0.000 2.788 55 T HA 0.014 4.364 4.350 -0.000 0.000 0.287 55 T C 1.133 175.913 174.700 0.133 0.000 1.007 55 T CA -0.317 61.837 62.100 0.091 0.000 1.005 55 T CB 0.789 69.697 68.868 0.066 0.000 1.012 55 T HN 0.627 nan 8.240 nan 0.000 0.530 56 H N 0.224 119.302 119.070 0.013 0.000 2.387 56 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 56 H C 1.861 177.211 175.328 0.036 0.000 1.090 56 H CA 2.060 58.081 56.048 -0.045 0.000 1.332 56 H CB 0.230 29.902 29.762 -0.150 0.000 1.386 56 H HN 0.820 nan 8.280 nan 0.000 0.516 57 E N 0.348 120.582 120.200 0.056 0.000 2.106 57 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 57 E C 2.115 178.729 176.600 0.023 0.000 0.984 57 E CA 0.916 57.334 56.400 0.030 0.000 0.806 57 E CB 0.078 29.810 29.700 0.054 0.000 0.750 57 E HN 0.636 nan 8.360 nan 0.000 0.458 58 E N -0.111 120.113 120.200 0.041 0.000 2.106 58 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 58 E C 1.940 178.559 176.600 0.031 0.000 0.984 58 E CA 0.838 57.252 56.400 0.023 0.000 0.806 58 E CB -0.162 29.561 29.700 0.038 0.000 0.750 58 E HN 0.383 nan 8.360 nan 0.000 0.458 59 H N 0.838 119.889 119.070 -0.032 0.000 2.319 59 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 59 H C 2.360 177.710 175.328 0.038 0.000 1.092 59 H CA 1.822 57.875 56.048 0.008 0.000 1.302 59 H CB 0.208 29.962 29.762 -0.013 0.000 1.373 59 H HN -0.062 nan 8.280 nan 0.000 0.497 60 R N -0.302 120.320 120.500 0.202 0.000 2.073 60 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 60 R C 2.044 178.275 176.300 -0.115 0.000 1.134 60 R CA 1.958 58.032 56.100 -0.044 0.000 0.952 60 R CB -0.364 29.860 30.300 -0.127 0.000 0.850 60 R HN 0.300 nan 8.270 nan 0.000 0.433 61 T N 0.265 114.789 114.554 -0.050 0.000 2.684 61 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 61 T C 1.989 176.670 174.700 -0.032 0.000 1.036 61 T CA 1.579 63.651 62.100 -0.046 0.000 1.148 61 T CB -0.370 68.472 68.868 -0.043 0.000 0.863 61 T HN 0.413 nan 8.240 nan 0.000 0.436 62 C N 0.729 119.991 119.300 -0.064 0.000 2.429 62 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 62 C C 2.662 177.744 174.990 0.153 0.000 1.262 62 C CA 0.095 59.092 59.018 -0.035 0.000 1.733 62 C CB -1.239 26.364 27.740 -0.229 0.000 2.010 62 C HN 0.546 nan 8.230 nan 0.000 0.483 63 I N 0.806 121.425 120.570 0.081 0.000 2.179 63 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 63 I C 2.571 178.712 176.117 0.039 0.000 1.088 63 I CA 1.654 62.997 61.300 0.071 0.000 1.357 63 I CB -0.634 37.388 38.000 0.037 0.000 1.051 63 I HN 0.456 nan 8.210 nan 0.000 0.409 64 E N 0.920 121.115 120.200 -0.008 0.000 2.058 64 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 64 E C 2.279 178.905 176.600 0.044 0.000 0.997 64 E CA 1.396 57.802 56.400 0.009 0.000 0.801 64 E CB -0.102 29.590 29.700 -0.013 0.000 0.746 64 E HN 0.486 nan 8.360 nan 0.000 0.450 65 I N 0.928 121.548 120.570 0.082 0.000 2.226 65 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 65 I C 2.542 178.701 176.117 0.071 0.000 1.100 65 I CA 0.900 62.264 61.300 0.107 0.000 1.374 65 I CB -0.315 37.817 38.000 0.220 0.000 1.057 65 I HN 0.096 nan 8.210 nan 0.000 0.413 66 A N 0.433 123.307 122.820 0.090 0.000 1.877 66 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 66 A C 2.437 180.023 177.584 0.004 0.000 1.186 66 A CA 1.821 53.862 52.037 0.007 0.000 0.620 66 A CB -0.981 18.035 19.000 0.027 0.000 0.822 66 A HN 0.237 nan 8.150 nan 0.000 0.443 67 V N 0.031 119.958 119.914 0.022 0.000 2.343 67 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 67 V C 2.628 178.726 176.094 0.007 0.000 1.051 67 V CA 2.430 64.739 62.300 0.014 0.000 1.036 67 V CB -0.660 31.175 31.823 0.020 0.000 0.654 67 V HN 0.738 nan 8.190 nan 0.000 0.451 68 E N 0.548 120.754 120.200 0.011 0.000 2.072 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 68 E C 2.149 178.747 176.600 -0.002 0.000 0.985 68 E CA 2.080 58.484 56.400 0.006 0.000 0.801 68 E CB -0.499 29.209 29.700 0.013 0.000 0.750 68 E HN 0.576 nan 8.360 nan 0.000 0.452 69 T N -0.759 113.790 114.554 -0.009 0.000 2.867 69 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 69 T C 1.827 176.514 174.700 -0.022 0.000 1.057 69 T CA 1.252 63.339 62.100 -0.021 0.000 1.136 69 T CB -0.393 68.449 68.868 -0.043 0.000 0.874 69 T HN 0.266 nan 8.240 nan 0.000 0.466 70 C N 1.306 120.594 119.300 -0.021 0.000 2.562 70 C HA 0.244 4.704 4.460 -0.000 0.000 0.266 70 C C 1.289 176.271 174.990 -0.012 0.000 1.382 70 C CA -1.022 57.985 59.018 -0.018 0.000 1.742 70 C CB -1.002 26.728 27.740 -0.017 0.000 1.812 70 C HN 0.456 nan 8.230 nan 0.000 0.559 71 K N 0.928 121.322 120.400 -0.009 0.000 2.451 71 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 71 K C 1.219 177.814 176.600 -0.008 0.000 1.020 71 K CA 1.127 57.410 56.287 -0.007 0.000 1.008 71 K CB -0.016 32.481 32.500 -0.005 0.000 0.917 71 K HN 0.463 nan 8.250 nan 0.000 0.478 72 G N 2.377 111.172 108.800 -0.009 0.000 2.179 72 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 72 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 72 G C 0.161 175.054 174.900 -0.010 0.000 0.977 72 G CA 0.753 45.847 45.100 -0.009 0.000 0.641 72 G HN 0.866 nan 8.290 nan 0.000 0.533 73 T N -2.738 111.810 114.554 -0.011 0.000 2.937 73 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 73 T C 1.179 175.872 174.700 -0.012 0.000 1.012 73 T CA 0.272 62.365 62.100 -0.012 0.000 0.997 73 T CB 1.861 70.722 68.868 -0.012 0.000 1.136 73 T HN 0.373 nan 8.240 nan 0.000 0.551 74 K N 0.662 121.054 120.400 -0.013 0.000 2.444 74 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 74 K C 0.032 176.625 176.600 -0.011 0.000 1.024 74 K CA 0.014 56.293 56.287 -0.014 0.000 1.077 74 K CB -0.565 31.924 32.500 -0.018 0.000 0.833 74 K HN 0.448 nan 8.250 nan 0.000 0.517 75 V N 3.707 123.616 119.914 -0.009 0.000 2.572 75 V HA 0.064 4.184 4.120 -0.000 0.000 0.291 75 V C 0.526 176.617 176.094 -0.006 0.000 1.039 75 V CA -0.107 62.190 62.300 -0.006 0.000 1.055 75 V CB 0.697 32.514 31.823 -0.009 0.000 0.969 75 V HN 0.177 nan 8.190 nan 0.000 0.482 76 K N 3.324 123.723 120.400 -0.002 0.000 2.095 76 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 76 K C -0.776 175.828 176.600 0.007 0.000 0.977 76 K CA -0.668 55.619 56.287 0.000 0.000 0.900 76 K CB 2.141 34.641 32.500 -0.000 0.000 1.060 76 K HN 0.381 nan 8.250 nan 0.000 0.449 77 V N 2.757 122.679 119.914 0.014 0.000 2.357 77 V HA 0.207 4.327 4.120 -0.000 0.000 0.284 77 V C -0.631 175.490 176.094 0.045 0.000 1.018 77 V CA -0.872 61.443 62.300 0.025 0.000 0.841 77 V CB 1.201 33.039 31.823 0.026 0.000 0.991 77 V HN 0.479 nan 8.190 nan 0.000 0.437 78 L N 5.934 127.190 121.223 0.055 0.000 2.297 78 L HA 0.783 5.123 4.340 -0.000 0.000 0.277 78 L C 0.536 177.462 176.870 0.093 0.000 1.040 78 L CA 0.006 54.895 54.840 0.082 0.000 0.867 78 L CB 0.760 42.872 42.059 0.089 0.000 1.244 78 L HN 0.689 nan 8.230 nan 0.000 0.433 79 A N 3.570 126.460 122.820 0.117 0.000 2.363 79 A HA 0.612 4.932 4.320 -0.000 0.000 0.270 79 A C 0.695 178.388 177.584 0.182 0.000 1.121 79 A CA 0.052 52.179 52.037 0.149 0.000 0.800 79 A CB 0.202 19.310 19.000 0.181 0.000 1.052 79 A HN 0.841 nan 8.150 nan 0.000 0.493 80 G N 0.245 109.150 108.800 0.176 0.000 2.313 80 G HA2 0.515 4.475 3.960 -0.000 0.000 0.250 80 G HA3 0.515 4.475 3.960 -0.000 0.000 0.250 80 G C 0.470 175.560 174.900 0.316 0.000 1.281 80 G CA 0.462 45.684 45.100 0.203 0.000 0.917 80 G HN 1.761 nan 8.290 nan 0.000 0.501 81 A N 2.326 125.325 122.820 0.298 0.000 2.596 81 A HA 0.629 4.949 4.320 -0.000 0.000 0.276 81 A C 0.953 178.691 177.584 0.255 0.000 0.962 81 A CA 0.422 52.640 52.037 0.303 0.000 1.010 81 A CB 0.017 19.175 19.000 0.263 0.000 1.220 81 A HN 1.223 nan 8.150 nan 0.000 0.549 82 G N -0.225 108.744 108.800 0.282 0.000 2.539 82 G HA2 0.498 4.458 3.960 -0.000 0.000 0.258 82 G HA3 0.498 4.458 3.960 -0.000 0.000 0.258 82 G C -0.101 174.960 174.900 0.268 0.000 1.202 82 G CA 0.514 45.783 45.100 0.281 0.000 0.851 82 G HN 0.739 nan 8.290 nan 0.000 0.556 83 S N -0.915 114.907 115.700 0.203 0.000 2.596 83 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 83 S C 0.558 175.058 174.600 -0.166 0.000 1.155 83 S CA -0.507 57.760 58.200 0.111 0.000 0.827 83 S CB 1.399 64.623 63.200 0.040 0.000 1.130 83 S HN 0.739 nan 8.310 nan 0.000 0.467 84 N N 1.515 119.895 118.700 -0.534 0.000 2.398 84 N HA 0.226 4.966 4.740 -0.000 0.000 0.188 84 N C 0.011 175.313 175.510 -0.346 0.000 1.122 84 N CA 0.289 52.942 53.050 -0.661 0.000 0.866 84 N CB -0.001 37.888 38.487 -0.996 0.000 0.970 84 N HN 0.607 nan 8.380 nan 0.000 0.462 85 A N -0.229 122.452 122.820 -0.232 0.000 2.287 85 A HA 0.538 4.858 4.320 -0.000 0.000 0.317 85 A C 0.935 178.417 177.584 -0.169 0.000 1.220 85 A CA -0.600 51.296 52.037 -0.236 0.000 0.835 85 A CB 0.737 19.486 19.000 -0.418 0.000 1.180 85 A HN 0.141 nan 8.150 nan 0.000 0.500 86 T N 1.492 116.031 114.554 -0.025 0.000 2.746 86 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 86 T C 1.717 176.370 174.700 -0.079 0.000 1.039 86 T CA 2.617 64.726 62.100 0.015 0.000 1.142 86 T CB -0.590 68.328 68.868 0.083 0.000 0.866 86 T HN 1.015 nan 8.240 nan 0.000 0.444 87 H N 1.283 120.347 119.070 -0.010 0.000 2.387 87 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 87 H C 1.990 177.305 175.328 -0.023 0.000 1.099 87 H CA 1.616 57.651 56.048 -0.021 0.000 1.315 87 H CB -0.488 29.263 29.762 -0.018 0.000 1.380 87 H HN 0.416 nan 8.280 nan 0.000 0.513 88 E N 0.612 120.576 120.200 -0.392 0.000 2.107 88 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 88 E C 2.521 179.071 176.600 -0.082 0.000 0.982 88 E CA 0.696 56.981 56.400 -0.192 0.000 0.809 88 E CB -0.116 29.440 29.700 -0.240 0.000 0.756 88 E HN 0.655 nan 8.360 nan 0.000 0.459 89 A N 0.938 123.709 122.820 -0.081 0.000 1.930 89 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 89 A C 2.461 180.027 177.584 -0.031 0.000 1.175 89 A CA 0.944 52.960 52.037 -0.034 0.000 0.627 89 A CB -0.519 18.429 19.000 -0.087 0.000 0.815 89 A HN 0.103 nan 8.150 nan 0.000 0.443 90 V N -0.127 119.754 119.914 -0.054 0.000 2.358 90 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 90 V C 2.826 178.940 176.094 0.033 0.000 1.047 90 V CA 1.943 64.234 62.300 -0.016 0.000 1.035 90 V CB -1.358 30.456 31.823 -0.015 0.000 0.658 90 V HN 0.604 nan 8.190 nan 0.000 0.452 91 G N -0.236 108.584 108.800 0.032 0.000 2.440 91 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 91 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 91 G C 1.581 176.540 174.900 0.098 0.000 1.154 91 G CA 1.009 46.141 45.100 0.052 0.000 0.767 91 G HN 0.472 nan 8.290 nan 0.000 0.552 92 L N 0.592 121.857 121.223 0.070 0.000 2.093 92 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 92 L C 3.401 180.413 176.870 0.236 0.000 1.085 92 L CA 0.879 55.798 54.840 0.132 0.000 0.755 92 L CB -0.397 41.712 42.059 0.083 0.000 0.904 92 L HN 0.307 nan 8.230 nan 0.000 0.435 93 A N 0.317 123.233 122.820 0.160 0.000 1.877 93 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 93 A C 2.342 180.017 177.584 0.151 0.000 1.186 93 A CA 1.702 53.829 52.037 0.149 0.000 0.620 93 A CB -0.340 18.718 19.000 0.097 0.000 0.822 93 A HN 0.303 nan 8.150 nan 0.000 0.443 94 K N -1.528 118.958 120.400 0.143 0.000 2.057 94 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 94 K C 1.799 178.500 176.600 0.169 0.000 1.049 94 K CA 1.553 57.915 56.287 0.125 0.000 0.931 94 K CB -0.351 32.213 32.500 0.106 0.000 0.714 94 K HN 0.552 nan 8.250 nan 0.000 0.440 95 F N 1.613 121.614 119.950 0.085 0.000 2.102 95 F HA -0.241 4.286 4.527 0.000 0.000 0.298 95 F C 2.185 178.102 175.800 0.196 0.000 1.105 95 F CA 1.553 59.645 58.000 0.152 0.000 1.239 95 F CB -0.243 38.853 39.000 0.160 0.000 0.991 95 F HN -0.026 nan 8.300 nan 0.000 0.474 96 A N 0.357 123.285 122.820 0.180 0.000 1.902 96 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 96 A C 2.163 179.760 177.584 0.022 0.000 1.181 96 A CA 1.990 54.070 52.037 0.071 0.000 0.623 96 A CB -0.879 18.230 19.000 0.182 0.000 0.818 96 A HN 0.516 nan 8.150 nan 0.000 0.443 97 K N 0.769 121.192 120.400 0.039 0.000 2.002 97 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 97 K C 1.952 178.518 176.600 -0.056 0.000 1.048 97 K CA 2.027 58.317 56.287 0.006 0.000 0.930 97 K CB -0.377 32.135 32.500 0.020 0.000 0.714 97 K HN 0.669 nan 8.250 nan 0.000 0.438 98 E N -0.860 119.274 120.200 -0.111 0.000 2.265 98 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 98 E C 0.933 177.305 176.600 -0.381 0.000 0.996 98 E CA 1.176 57.435 56.400 -0.235 0.000 0.832 98 E CB -0.187 29.345 29.700 -0.279 0.000 0.756 98 E HN 0.495 nan 8.360 nan 0.000 0.491 99 H N -0.539 118.413 119.070 -0.196 0.000 2.520 99 H HA 0.230 4.786 4.556 0.000 0.000 0.284 99 H C 0.947 176.203 175.328 -0.119 0.000 1.037 99 H CA 0.584 56.507 56.048 -0.209 0.000 1.168 99 H CB 1.280 30.809 29.762 -0.388 0.000 1.497 99 H HN 0.468 nan 8.280 nan 0.000 0.547 100 G N 0.713 109.504 108.800 -0.015 0.000 2.159 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 100 G C 0.587 175.493 174.900 0.010 0.000 0.986 100 G CA 0.066 45.163 45.100 -0.004 0.000 0.651 100 G HN 0.638 nan 8.290 nan 0.000 0.523 101 A N 0.176 123.009 122.820 0.021 0.000 2.483 101 A HA 0.509 4.829 4.320 -0.000 0.000 0.238 101 A C 1.225 178.826 177.584 0.028 0.000 1.070 101 A CA 0.856 52.915 52.037 0.036 0.000 0.770 101 A CB 0.290 19.328 19.000 0.063 0.000 1.008 101 A HN 0.245 nan 8.150 nan 0.000 0.497 102 D N 0.754 121.170 120.400 0.026 0.000 2.277 102 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 102 D C 0.887 177.201 176.300 0.023 0.000 0.962 102 D CA 1.681 55.688 54.000 0.013 0.000 0.865 102 D CB 0.350 41.150 40.800 0.001 0.000 0.939 102 D HN 0.740 nan 8.370 nan 0.000 0.510 103 G N 0.407 109.240 108.800 0.056 0.000 2.550 103 G HA2 0.514 4.474 3.960 -0.000 0.000 0.293 103 G HA3 0.514 4.474 3.960 -0.000 0.000 0.293 103 G C -1.548 173.428 174.900 0.126 0.000 1.402 103 G CA -0.797 44.359 45.100 0.092 0.000 0.784 103 G HN 0.088 nan 8.290 nan 0.000 0.482 104 I N -1.964 118.702 120.570 0.160 0.000 2.689 104 I HA 0.852 5.022 4.170 -0.000 0.000 0.299 104 I C -1.358 174.863 176.117 0.173 0.000 1.059 104 I CA -1.332 60.068 61.300 0.167 0.000 1.055 104 I CB 2.302 40.406 38.000 0.173 0.000 1.243 104 I HN 0.479 nan 8.210 nan 0.000 0.425 105 L N 3.788 125.109 121.223 0.164 0.000 2.282 105 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 105 L C -0.298 176.711 176.870 0.232 0.000 1.033 105 L CA 0.376 55.308 54.840 0.155 0.000 0.807 105 L CB 1.454 43.569 42.059 0.094 0.000 1.209 105 L HN 0.749 nan 8.230 nan 0.000 0.423 106 S N 4.422 120.292 115.700 0.283 0.000 2.718 106 S HA 0.401 4.871 4.470 -0.000 0.000 0.294 106 S C -0.747 174.138 174.600 0.476 0.000 1.157 106 S CA -0.515 57.910 58.200 0.375 0.000 1.121 106 S CB 0.796 64.242 63.200 0.410 0.000 1.015 106 S HN 0.596 nan 8.310 nan 0.000 0.479 107 V N 5.150 125.318 119.914 0.424 0.000 2.843 107 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 107 V C 0.851 177.114 176.094 0.281 0.000 1.065 107 V CA 0.180 62.681 62.300 0.334 0.000 1.116 107 V CB 0.695 32.662 31.823 0.240 0.000 0.968 107 V HN 1.019 nan 8.190 nan 0.000 0.487 108 A N 8.140 131.081 122.820 0.202 0.000 2.540 108 A HA 0.387 4.707 4.320 -0.000 0.000 0.239 108 A C -2.235 175.312 177.584 -0.062 0.000 1.061 108 A CA -0.902 51.194 52.037 0.099 0.000 0.758 108 A CB -0.513 18.539 19.000 0.086 0.000 0.991 108 A HN 0.810 nan 8.150 nan 0.000 0.502 109 P HA 0.087 nan 4.420 nan 0.000 0.260 109 P C -0.867 176.258 177.300 -0.291 0.000 1.172 109 P CA 0.911 63.729 63.100 -0.470 0.000 0.760 109 P CB -0.128 31.215 31.700 -0.595 0.000 0.773 110 Y N 2.432 122.704 120.300 -0.046 0.000 2.335 110 Y HA 0.379 4.929 4.550 -0.000 0.000 0.323 110 Y C 1.485 177.445 175.900 0.099 0.000 1.224 110 Y CA -1.099 57.009 58.100 0.013 0.000 1.241 110 Y CB 0.146 38.624 38.460 0.029 0.000 1.235 110 Y HN 0.525 nan 8.280 nan 0.000 0.492 111 Y N 1.149 121.504 120.300 0.091 0.000 2.786 111 Y HA -0.446 4.104 4.550 -0.000 0.000 0.482 111 Y C 1.263 177.151 175.900 -0.021 0.000 1.231 111 Y CA 2.300 60.434 58.100 0.056 0.000 2.675 111 Y CB -1.530 37.004 38.460 0.124 0.000 0.944 111 Y HN 0.825 nan 8.280 nan 0.000 0.535 112 N N 1.420 120.049 118.700 -0.118 0.000 2.336 112 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 112 N C -0.086 175.315 175.510 -0.181 0.000 1.113 112 N CA 0.994 53.926 53.050 -0.196 0.000 0.858 112 N CB -0.224 38.205 38.487 -0.097 0.000 0.970 112 N HN 0.596 nan 8.380 nan 0.000 0.471 113 K N 0.738 121.043 120.400 -0.159 0.000 3.451 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.273 113 K C -2.061 174.475 176.600 -0.107 0.000 0.944 113 K CA 0.349 56.561 56.287 -0.124 0.000 0.734 113 K CB -1.365 31.061 32.500 -0.123 0.000 1.437 113 K HN 0.475 nan 8.250 nan 0.000 0.454 114 P HA -0.035 nan 4.420 nan 0.000 0.270 114 P C 0.410 177.676 177.300 -0.057 0.000 1.223 114 P CA 0.011 63.054 63.100 -0.094 0.000 0.785 114 P CB 0.527 32.148 31.700 -0.132 0.000 0.923 115 T N -1.328 113.206 114.554 -0.033 0.000 2.788 115 T HA 0.073 4.423 4.350 -0.000 0.000 0.280 115 T C 1.403 176.111 174.700 0.013 0.000 0.984 115 T CA -0.476 61.616 62.100 -0.012 0.000 0.972 115 T CB 0.371 69.234 68.868 -0.007 0.000 1.039 115 T HN 0.260 nan 8.240 nan 0.000 0.530 116 Q N -0.035 119.779 119.800 0.023 0.000 2.084 116 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 116 Q C 2.266 178.321 176.000 0.091 0.000 0.978 116 Q CA 1.806 57.642 55.803 0.055 0.000 0.844 116 Q CB -0.684 28.075 28.738 0.036 0.000 0.898 116 Q HN 0.876 nan 8.270 nan 0.000 0.426 117 Q N 0.190 120.027 119.800 0.061 0.000 2.084 117 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 117 Q C 1.967 178.049 176.000 0.137 0.000 0.978 117 Q CA 2.006 57.863 55.803 0.089 0.000 0.844 117 Q CB -0.853 27.910 28.738 0.042 0.000 0.898 117 Q HN 0.396 nan 8.270 nan 0.000 0.426 118 G N 0.504 109.350 108.800 0.077 0.000 2.418 118 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 118 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 118 G C 1.382 176.323 174.900 0.069 0.000 1.158 118 G CA 0.948 46.082 45.100 0.055 0.000 0.771 118 G HN 0.389 nan 8.290 nan 0.000 0.545 119 L N -1.001 120.266 121.223 0.073 0.000 2.046 119 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 119 L C 2.586 179.607 176.870 0.251 0.000 1.077 119 L CA 1.433 56.335 54.840 0.103 0.000 0.747 119 L CB -0.498 41.649 42.059 0.145 0.000 0.896 119 L HN 0.334 nan 8.230 nan 0.000 0.432 120 Y N 1.100 121.487 120.300 0.145 0.000 2.145 120 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 120 Y C 2.498 178.482 175.900 0.140 0.000 1.145 120 Y CA 1.819 60.014 58.100 0.158 0.000 1.148 120 Y CB -0.116 38.403 38.460 0.098 0.000 0.981 120 Y HN 0.178 nan 8.280 nan 0.000 0.507 121 E N -1.296 119.005 120.200 0.167 0.000 2.110 121 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 121 E C 1.958 178.554 176.600 -0.007 0.000 0.988 121 E CA 1.255 57.684 56.400 0.048 0.000 0.804 121 E CB -0.367 29.399 29.700 0.111 0.000 0.745 121 E HN 0.642 nan 8.360 nan 0.000 0.458 122 H N -0.085 118.926 119.070 -0.097 0.000 2.267 122 H HA -0.194 4.362 4.556 0.000 0.000 0.297 122 H C 1.593 176.807 175.328 -0.190 0.000 1.080 122 H CA 1.915 57.847 56.048 -0.194 0.000 1.278 122 H CB -0.196 29.363 29.762 -0.338 0.000 1.365 122 H HN 0.135 nan 8.280 nan 0.000 0.489 123 Y N 0.510 120.781 120.300 -0.049 0.000 2.373 123 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 123 Y C 2.665 178.451 175.900 -0.189 0.000 1.129 123 Y CA 1.226 59.251 58.100 -0.126 0.000 1.226 123 Y CB -0.213 38.233 38.460 -0.023 0.000 1.000 123 Y HN 0.219 nan 8.280 nan 0.000 0.549 124 K N 0.179 120.500 120.400 -0.132 0.000 2.057 124 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 124 K C 2.295 178.829 176.600 -0.111 0.000 1.049 124 K CA 1.090 57.255 56.287 -0.203 0.000 0.931 124 K CB -0.218 32.047 32.500 -0.392 0.000 0.714 124 K HN 0.234 nan 8.250 nan 0.000 0.440 125 A N 1.263 124.018 122.820 -0.110 0.000 1.877 125 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 125 A C 2.072 179.607 177.584 -0.081 0.000 1.186 125 A CA 1.567 53.553 52.037 -0.086 0.000 0.620 125 A CB -0.595 18.348 19.000 -0.094 0.000 0.822 125 A HN 0.325 nan 8.150 nan 0.000 0.443 126 I N -0.264 120.236 120.570 -0.117 0.000 2.142 126 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 126 I C 2.995 179.109 176.117 -0.004 0.000 1.078 126 I CA 1.159 62.417 61.300 -0.069 0.000 1.343 126 I CB -0.385 37.568 38.000 -0.078 0.000 1.046 126 I HN 0.351 nan 8.210 nan 0.000 0.405 127 A N 0.073 122.898 122.820 0.008 0.000 1.940 127 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 127 A C 2.216 179.801 177.584 0.002 0.000 1.176 127 A CA 1.556 53.603 52.037 0.016 0.000 0.631 127 A CB -0.643 18.360 19.000 0.005 0.000 0.814 127 A HN 0.515 nan 8.150 nan 0.000 0.446 128 Q N 0.042 119.833 119.800 -0.014 0.000 2.436 128 Q HA -0.081 4.259 4.340 -0.000 0.000 0.209 128 Q C 2.086 178.084 176.000 -0.002 0.000 0.965 128 Q CA 1.222 57.019 55.803 -0.011 0.000 0.910 128 Q CB -0.154 28.574 28.738 -0.017 0.000 0.980 128 Q HN 0.857 nan 8.270 nan 0.000 0.491 129 S N -0.822 114.879 115.700 0.002 0.000 2.501 129 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 129 S C 0.773 175.384 174.600 0.019 0.000 0.997 129 S CA 0.068 58.274 58.200 0.010 0.000 0.919 129 S CB 0.048 63.255 63.200 0.010 0.000 0.778 129 S HN 0.166 nan 8.310 nan 0.000 0.523 130 V N -0.736 119.191 119.914 0.022 0.000 3.130 130 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 130 V C -0.925 175.181 176.094 0.020 0.000 1.158 130 V CA -0.596 61.719 62.300 0.026 0.000 1.029 130 V CB 1.948 33.796 31.823 0.042 0.000 1.057 130 V HN 0.205 nan 8.190 nan 0.000 0.436 131 D N 0.995 121.404 120.400 0.015 0.000 2.525 131 D HA 0.243 4.883 4.640 -0.000 0.000 0.229 131 D C 0.342 176.647 176.300 0.010 0.000 1.202 131 D CA 0.001 54.006 54.000 0.009 0.000 0.828 131 D CB -0.051 40.749 40.800 0.001 0.000 1.008 131 D HN 0.880 nan 8.370 nan 0.000 0.493 132 I N -4.313 116.271 120.570 0.023 0.000 2.863 132 I HA 0.675 4.845 4.170 -0.000 0.000 0.311 132 I C -2.751 173.397 176.117 0.051 0.000 1.026 132 I CA -3.046 58.269 61.300 0.025 0.000 1.077 132 I CB 1.739 39.757 38.000 0.031 0.000 1.262 132 I HN -0.403 nan 8.210 nan 0.000 0.461 133 P HA 0.153 nan 4.420 nan 0.000 0.268 133 P C -0.891 176.558 177.300 0.248 0.000 1.205 133 P CA -0.062 63.113 63.100 0.125 0.000 0.771 133 P CB 0.835 32.487 31.700 -0.080 0.000 0.858 134 V N 4.454 124.554 119.914 0.312 0.000 2.487 134 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 134 V C -0.151 175.998 176.094 0.092 0.000 1.028 134 V CA -0.626 61.797 62.300 0.204 0.000 0.860 134 V CB 1.629 33.524 31.823 0.121 0.000 0.991 134 V HN 0.346 nan 8.190 nan 0.000 0.427 135 L N 6.088 127.315 121.223 0.007 0.000 2.287 135 L HA 0.591 4.931 4.340 -0.000 0.000 0.287 135 L C -0.222 176.582 176.870 -0.110 0.000 1.022 135 L CA 0.115 54.801 54.840 -0.256 0.000 0.814 135 L CB 1.168 43.083 42.059 -0.241 0.000 1.217 135 L HN 0.518 nan 8.230 nan 0.000 0.420 136 L N 4.416 125.522 121.223 -0.195 0.000 2.472 136 L HA 0.210 4.550 4.340 -0.000 0.000 0.260 136 L C -0.977 175.937 176.870 0.073 0.000 1.209 136 L CA -0.303 54.430 54.840 -0.180 0.000 0.817 136 L CB 0.258 42.096 42.059 -0.369 0.000 1.106 136 L HN 0.543 nan 8.230 nan 0.000 0.479 137 Y N 2.051 122.364 120.300 0.022 0.000 2.315 137 Y HA 0.348 4.898 4.550 0.000 0.000 0.324 137 Y C -0.947 175.007 175.900 0.090 0.000 1.062 137 Y CA -1.899 56.236 58.100 0.057 0.000 1.159 137 Y CB 1.223 39.741 38.460 0.096 0.000 1.145 137 Y HN 0.565 nan 8.280 nan 0.000 0.442 138 N N 4.218 123.031 118.700 0.188 0.000 2.437 138 N HA 0.515 5.255 4.740 -0.000 0.000 0.259 138 N C -1.775 173.680 175.510 -0.090 0.000 0.983 138 N CA -0.172 52.880 53.050 0.004 0.000 0.937 138 N CB 1.452 39.969 38.487 0.051 0.000 1.122 138 N HN 0.422 nan 8.380 nan 0.000 0.499 139 V N 6.927 126.710 119.914 -0.218 0.000 2.666 139 V HA 0.390 4.510 4.120 -0.000 0.000 0.261 139 V C -2.115 173.919 176.094 -0.100 0.000 0.892 139 V CA -1.419 60.773 62.300 -0.180 0.000 0.937 139 V CB 1.425 33.031 31.823 -0.362 0.000 1.063 139 V HN 0.642 nan 8.190 nan 0.000 0.494 140 P HA -0.015 nan 4.420 nan 0.000 0.218 140 P C 1.635 178.927 177.300 -0.014 0.000 1.149 140 P CA 1.672 64.757 63.100 -0.025 0.000 0.817 140 P CB 0.196 31.888 31.700 -0.014 0.000 0.785 141 G N -0.465 108.328 108.800 -0.012 0.000 2.471 141 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 141 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 141 G C 1.639 176.543 174.900 0.007 0.000 1.125 141 G CA 0.381 45.481 45.100 0.000 0.000 0.775 141 G HN 0.270 nan 8.290 nan 0.000 0.548 142 R N -0.649 119.850 120.500 -0.002 0.000 2.195 142 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 142 R C 2.712 179.032 176.300 0.033 0.000 0.990 142 R CA 1.259 57.363 56.100 0.006 0.000 1.048 142 R CB 0.009 30.300 30.300 -0.016 0.000 0.997 142 R HN 0.433 nan 8.270 nan 0.000 0.502 143 T N -3.443 111.128 114.554 0.028 0.000 3.040 143 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 143 T C 1.498 176.236 174.700 0.063 0.000 1.064 143 T CA 0.694 62.845 62.100 0.084 0.000 1.110 143 T CB 0.681 69.576 68.868 0.046 0.000 0.921 143 T HN 0.322 nan 8.240 nan 0.000 0.480 144 G N 1.061 109.876 108.800 0.024 0.000 2.143 144 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 144 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 144 G C 0.328 175.217 174.900 -0.018 0.000 0.981 144 G CA 0.326 45.428 45.100 0.003 0.000 0.665 144 G HN 1.508 nan 8.290 nan 0.000 0.528 145 C N -1.732 117.558 119.300 -0.016 0.000 3.171 145 C HA 0.912 5.372 4.460 -0.000 0.000 0.308 145 C C -0.532 174.451 174.990 -0.012 0.000 1.334 145 C CA -1.072 57.932 59.018 -0.022 0.000 1.473 145 C CB 2.264 29.980 27.740 -0.039 0.000 1.866 145 C HN 0.519 nan 8.230 nan 0.000 0.465 146 E N 0.849 121.047 120.200 -0.003 0.000 2.272 146 E HA 0.554 4.904 4.350 -0.000 0.000 0.269 146 E C -1.093 175.524 176.600 0.028 0.000 0.877 146 E CA -0.531 55.874 56.400 0.008 0.000 0.755 146 E CB 1.827 31.529 29.700 0.003 0.000 1.192 146 E HN 0.738 nan 8.360 nan 0.000 0.422 147 I N 3.209 123.808 120.570 0.049 0.000 2.379 147 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 147 I C 0.931 177.075 176.117 0.046 0.000 1.063 147 I CA -0.236 61.109 61.300 0.075 0.000 1.351 147 I CB 0.620 38.684 38.000 0.107 0.000 1.410 147 I HN 0.357 nan 8.210 nan 0.000 0.505 148 S N 3.240 118.964 115.700 0.041 0.000 2.600 148 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 148 S C 1.192 175.800 174.600 0.015 0.000 1.325 148 S CA -0.501 57.710 58.200 0.019 0.000 1.002 148 S CB 1.228 64.434 63.200 0.009 0.000 0.921 148 S HN 0.662 nan 8.310 nan 0.000 0.554 149 T N 1.184 115.736 114.554 -0.004 0.000 2.720 149 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 149 T C 1.371 176.061 174.700 -0.017 0.000 1.037 149 T CA 2.131 64.222 62.100 -0.015 0.000 1.144 149 T CB -0.802 68.047 68.868 -0.032 0.000 0.864 149 T HN 0.888 nan 8.240 nan 0.000 0.444 150 D N 0.376 120.760 120.400 -0.028 0.000 2.104 150 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 150 D C 2.167 178.479 176.300 0.021 0.000 0.994 150 D CA 1.503 55.487 54.000 -0.026 0.000 0.830 150 D CB -0.193 40.584 40.800 -0.039 0.000 0.959 150 D HN 0.269 nan 8.370 nan 0.000 0.452 151 T N -0.135 114.446 114.554 0.045 0.000 2.746 151 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 151 T C 2.062 176.845 174.700 0.137 0.000 1.039 151 T CA 1.032 63.199 62.100 0.112 0.000 1.142 151 T CB -0.267 68.679 68.868 0.130 0.000 0.866 151 T HN 0.192 nan 8.240 nan 0.000 0.444 152 I N 0.598 121.217 120.570 0.081 0.000 2.163 152 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 152 I C 2.271 178.448 176.117 0.101 0.000 1.085 152 I CA 1.399 62.733 61.300 0.058 0.000 1.347 152 I CB -0.395 37.611 38.000 0.010 0.000 1.044 152 I HN 0.209 nan 8.210 nan 0.000 0.408 153 I N 0.541 121.161 120.570 0.083 0.000 2.226 153 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 153 I C 2.636 178.866 176.117 0.188 0.000 1.100 153 I CA 1.416 62.787 61.300 0.118 0.000 1.374 153 I CB -0.366 37.670 38.000 0.059 0.000 1.057 153 I HN 0.199 nan 8.210 nan 0.000 0.413 154 K N 1.219 121.711 120.400 0.153 0.000 2.057 154 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 154 K C 2.163 178.934 176.600 0.285 0.000 1.049 154 K CA 1.378 57.773 56.287 0.180 0.000 0.931 154 K CB -0.046 32.515 32.500 0.101 0.000 0.714 154 K HN 0.250 nan 8.250 nan 0.000 0.440 155 L N -0.037 121.360 121.223 0.289 0.000 2.093 155 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 155 L C 2.311 179.266 176.870 0.142 0.000 1.085 155 L CA 0.928 55.889 54.840 0.203 0.000 0.755 155 L CB -0.376 41.746 42.059 0.106 0.000 0.904 155 L HN 0.210 nan 8.230 nan 0.000 0.435 156 F N 0.829 120.805 119.950 0.043 0.000 2.134 156 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 156 F C 2.627 178.459 175.800 0.053 0.000 1.097 156 F CA 1.496 59.515 58.000 0.032 0.000 1.264 156 F CB -0.097 38.916 39.000 0.022 0.000 1.001 156 F HN -0.143 nan 8.300 nan 0.000 0.479 157 R N -0.145 120.450 120.500 0.158 0.000 2.148 157 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 157 R C 1.378 177.676 176.300 -0.002 0.000 1.088 157 R CA 1.386 57.522 56.100 0.061 0.000 0.985 157 R CB -0.311 30.083 30.300 0.156 0.000 0.880 157 R HN 0.293 nan 8.270 nan 0.000 0.451 158 D N -0.836 119.596 120.400 0.053 0.000 2.301 158 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 158 D C -0.067 176.234 176.300 0.001 0.000 0.979 158 D CA 0.600 54.641 54.000 0.068 0.000 0.874 158 D CB 0.364 41.287 40.800 0.204 0.000 0.968 158 D HN 0.109 nan 8.370 nan 0.000 0.510 159 C N 1.252 120.524 119.300 -0.047 0.000 2.301 159 C HA 0.274 4.734 4.460 -0.000 0.000 0.323 159 C C 1.809 176.730 174.990 -0.115 0.000 1.265 159 C CA -1.216 57.762 59.018 -0.066 0.000 1.503 159 C CB 1.428 29.135 27.740 -0.054 0.000 2.195 159 C HN 0.254 nan 8.230 nan 0.000 0.477 160 E N 2.629 122.772 120.200 -0.094 0.000 2.114 160 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 160 E C 1.609 178.156 176.600 -0.088 0.000 1.008 160 E CA 1.998 58.334 56.400 -0.107 0.000 0.810 160 E CB 0.184 29.848 29.700 -0.061 0.000 0.739 160 E HN 0.858 nan 8.360 nan 0.000 0.456 161 N N 0.114 118.795 118.700 -0.033 0.000 2.280 161 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 161 N C 0.192 175.762 175.510 0.100 0.000 1.109 161 N CA 0.082 53.150 53.050 0.030 0.000 0.855 161 N CB 0.052 38.560 38.487 0.034 0.000 0.974 161 N HN 0.122 nan 8.380 nan 0.000 0.482 162 I N 2.323 122.916 120.570 0.039 0.000 2.363 162 I HA 0.019 4.189 4.170 -0.000 0.000 0.292 162 I C 0.551 176.763 176.117 0.158 0.000 1.075 162 I CA -0.613 60.725 61.300 0.064 0.000 1.333 162 I CB 0.403 38.400 38.000 -0.004 0.000 1.415 162 I HN 0.125 nan 8.210 nan 0.000 0.502 163 Y N 4.793 125.169 120.300 0.126 0.000 2.445 163 Y HA 0.676 5.226 4.550 0.000 0.000 0.247 163 Y C 0.692 176.772 175.900 0.301 0.000 1.129 163 Y CA -0.042 58.204 58.100 0.244 0.000 1.251 163 Y CB 0.387 38.930 38.460 0.137 0.000 1.176 163 Y HN 0.480 nan 8.280 nan 0.000 0.522 164 G N 0.097 108.750 108.800 -0.245 0.000 2.335 164 G HA2 0.389 4.349 3.960 -0.000 0.000 0.291 164 G HA3 0.389 4.349 3.960 -0.000 0.000 0.291 164 G C -2.162 172.571 174.900 -0.278 0.000 1.261 164 G CA -0.155 44.800 45.100 -0.242 0.000 0.871 164 G HN 0.455 nan 8.290 nan 0.000 0.491 165 V N -0.020 119.772 119.914 -0.203 0.000 2.851 165 V HA 0.758 4.878 4.120 -0.000 0.000 0.307 165 V C -0.801 175.245 176.094 -0.080 0.000 1.129 165 V CA -0.847 61.376 62.300 -0.128 0.000 0.932 165 V CB 1.837 33.614 31.823 -0.075 0.000 1.024 165 V HN 0.931 nan 8.190 nan 0.000 0.426 166 K N 4.894 125.276 120.400 -0.030 0.000 2.285 166 K HA 0.382 4.702 4.320 -0.000 0.000 0.286 166 K C -0.524 176.147 176.600 0.119 0.000 1.072 166 K CA -0.368 55.912 56.287 -0.011 0.000 0.913 166 K CB 0.718 33.128 32.500 -0.151 0.000 1.067 166 K HN 0.672 nan 8.250 nan 0.000 0.479 167 E N 2.822 123.061 120.200 0.066 0.000 2.134 167 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 167 E C -1.035 175.622 176.600 0.095 0.000 0.959 167 E CA -0.354 56.097 56.400 0.085 0.000 0.783 167 E CB 1.863 31.579 29.700 0.026 0.000 1.095 167 E HN 0.661 nan 8.360 nan 0.000 0.399 168 A N 2.269 125.170 122.820 0.135 0.000 3.297 168 A HA 0.251 4.571 4.320 -0.000 0.000 0.304 168 A C 0.452 178.057 177.584 0.035 0.000 0.963 168 A CA -0.427 51.668 52.037 0.096 0.000 0.935 168 A CB -0.108 19.020 19.000 0.212 0.000 1.093 168 A HN 0.420 nan 8.150 nan 0.000 0.480 169 S N -0.954 114.753 115.700 0.012 0.000 2.733 169 S HA 0.410 4.880 4.470 -0.000 0.000 0.247 169 S C 1.130 175.723 174.600 -0.012 0.000 1.043 169 S CA 0.505 58.704 58.200 -0.001 0.000 1.066 169 S CB -0.075 63.127 63.200 0.003 0.000 1.045 169 S HN 2.055 nan 8.310 nan 0.000 0.586 170 G N 2.436 111.223 108.800 -0.020 0.000 2.395 170 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.300 170 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.300 170 G C -0.168 174.725 174.900 -0.013 0.000 0.998 170 G CA 0.385 45.472 45.100 -0.022 0.000 1.046 170 G HN 0.636 nan 8.290 nan 0.000 0.513 171 N N -0.400 118.293 118.700 -0.012 0.000 2.727 171 N HA 0.277 5.017 4.740 -0.000 0.000 0.252 171 N C 1.010 176.512 175.510 -0.013 0.000 1.283 171 N CA -0.718 52.327 53.050 -0.009 0.000 0.782 171 N CB 0.564 39.048 38.487 -0.006 0.000 1.199 171 N HN 0.074 nan 8.380 nan 0.000 0.520 172 I N 1.149 121.709 120.570 -0.017 0.000 2.493 172 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 172 I C 1.875 177.979 176.117 -0.021 0.000 1.160 172 I CA 1.179 62.464 61.300 -0.025 0.000 1.445 172 I CB 0.013 37.994 38.000 -0.032 0.000 1.086 172 I HN 0.527 nan 8.210 nan 0.000 0.433 173 D N 0.592 120.985 120.400 -0.013 0.000 2.123 173 D HA -0.307 4.333 4.640 -0.000 0.000 0.196 173 D C 2.134 178.434 176.300 -0.000 0.000 0.992 173 D CA 1.464 55.460 54.000 -0.006 0.000 0.833 173 D CB -0.018 40.781 40.800 -0.001 0.000 0.954 173 D HN 0.403 nan 8.370 nan 0.000 0.455 174 K N 0.012 120.411 120.400 -0.002 0.000 2.057 174 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 174 K C 2.412 179.010 176.600 -0.003 0.000 1.049 174 K CA 1.418 57.706 56.287 0.001 0.000 0.931 174 K CB -0.145 32.354 32.500 -0.002 0.000 0.714 174 K HN 0.212 nan 8.250 nan 0.000 0.440 175 C N 0.201 119.492 119.300 -0.014 0.000 2.429 175 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 175 C C 2.573 177.548 174.990 -0.025 0.000 1.262 175 C CA 0.499 59.502 59.018 -0.026 0.000 1.733 175 C CB -0.627 27.090 27.740 -0.039 0.000 2.010 175 C HN 0.328 nan 8.230 nan 0.000 0.483 176 V N 1.221 121.123 119.914 -0.020 0.000 2.295 176 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 176 V C 2.381 178.479 176.094 0.008 0.000 1.049 176 V CA 2.507 64.796 62.300 -0.019 0.000 1.024 176 V CB -0.755 31.056 31.823 -0.020 0.000 0.648 176 V HN 0.478 nan 8.190 nan 0.000 0.447 177 D N 0.168 120.595 120.400 0.045 0.000 2.104 177 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 177 D C 2.049 178.455 176.300 0.178 0.000 0.994 177 D CA 1.626 55.711 54.000 0.141 0.000 0.830 177 D CB -0.210 40.645 40.800 0.091 0.000 0.959 177 D HN 0.381 nan 8.370 nan 0.000 0.452 178 L N -0.268 120.992 121.223 0.061 0.000 1.994 178 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 178 L C 2.679 179.547 176.870 -0.003 0.000 1.071 178 L CA 0.819 55.672 54.840 0.021 0.000 0.745 178 L CB -0.325 41.717 42.059 -0.028 0.000 0.892 178 L HN 0.113 nan 8.230 nan 0.000 0.431 179 L N -0.981 120.225 121.223 -0.029 0.000 2.313 179 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 179 L C 2.703 179.535 176.870 -0.063 0.000 1.119 179 L CA 0.532 55.337 54.840 -0.058 0.000 0.809 179 L CB -0.575 41.449 42.059 -0.059 0.000 0.933 179 L HN 0.216 nan 8.230 nan 0.000 0.449 180 A N -0.329 122.446 122.820 -0.075 0.000 1.930 180 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 180 A C 1.847 179.275 177.584 -0.259 0.000 1.175 180 A CA 1.482 53.410 52.037 -0.183 0.000 0.627 180 A CB -0.552 18.291 19.000 -0.263 0.000 0.815 180 A HN 0.437 nan 8.150 nan 0.000 0.443 181 H N -2.279 116.771 119.070 -0.034 0.000 2.520 181 H HA 0.232 4.788 4.556 -0.000 0.000 0.279 181 H C 0.117 175.426 175.328 -0.031 0.000 0.990 181 H CA 1.159 57.193 56.048 -0.024 0.000 1.288 181 H CB 0.537 30.288 29.762 -0.018 0.000 1.446 181 H HN 0.407 nan 8.280 nan 0.000 0.538 182 E N 0.583 120.800 120.200 0.029 0.000 3.117 182 E HA 0.155 4.505 4.350 -0.000 0.000 0.262 182 E C -2.192 174.322 176.600 -0.143 0.000 1.202 182 E CA -2.102 54.262 56.400 -0.060 0.000 0.853 182 E CB 0.518 30.149 29.700 -0.115 0.000 1.426 182 E HN 0.065 nan 8.360 nan 0.000 0.387 183 P HA -0.047 nan 4.420 nan 0.000 0.234 183 P C 0.046 177.294 177.300 -0.087 0.000 1.167 183 P CA 0.400 63.453 63.100 -0.078 0.000 0.763 183 P CB 0.368 32.045 31.700 -0.038 0.000 0.835 188 I N 2.962 123.508 120.570 -0.040 0.000 2.433 188 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 188 I C 0.459 176.558 176.117 -0.030 0.000 1.001 188 I CA -0.429 60.855 61.300 -0.027 0.000 1.119 188 I CB 1.764 39.743 38.000 -0.035 0.000 1.289 188 I HN 0.746 nan 8.210 nan 0.000 0.438 189 S N 3.665 119.351 115.700 -0.024 0.000 2.510 189 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 189 S C 0.957 175.539 174.600 -0.031 0.000 1.284 189 S CA -0.124 58.062 58.200 -0.024 0.000 1.059 189 S CB 0.553 63.741 63.200 -0.020 0.000 0.901 189 S HN 0.878 nan 8.310 nan 0.000 0.491 190 G N 3.542 112.330 108.800 -0.021 0.000 3.393 190 G HA2 0.274 4.234 3.960 -0.000 0.000 0.255 190 G HA3 0.274 4.234 3.960 -0.000 0.000 0.255 190 G C -0.209 174.677 174.900 -0.023 0.000 1.097 190 G CA -0.363 44.725 45.100 -0.020 0.000 0.780 190 G HN 0.697 nan 8.290 nan 0.000 0.540 191 E N 0.639 120.808 120.200 -0.053 0.000 2.267 191 E HA 0.143 4.493 4.350 -0.000 0.000 0.248 191 E C -0.253 176.289 176.600 -0.097 0.000 0.899 191 E CA -0.542 55.781 56.400 -0.129 0.000 0.764 191 E CB 1.540 31.160 29.700 -0.132 0.000 1.227 191 E HN -0.039 nan 8.360 nan 0.000 0.421 192 D N 2.514 122.862 120.400 -0.087 0.000 2.133 192 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 192 D C 1.772 178.068 176.300 -0.007 0.000 0.997 192 D CA 1.351 55.346 54.000 -0.008 0.000 0.840 192 D CB 0.224 41.065 40.800 0.067 0.000 0.947 192 D HN 0.528 nan 8.370 nan 0.000 0.452 193 A N 1.126 123.914 122.820 -0.053 0.000 2.024 193 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 193 A C 2.073 179.714 177.584 0.095 0.000 1.164 193 A CA 0.959 52.998 52.037 0.004 0.000 0.643 193 A CB -0.613 18.342 19.000 -0.075 0.000 0.806 193 A HN 0.470 nan 8.150 nan 0.000 0.451 194 I N -4.992 115.603 120.570 0.042 0.000 3.816 194 I HA 0.270 4.440 4.170 -0.000 0.000 0.334 194 I C 0.697 176.831 176.117 0.030 0.000 1.551 194 I CA -0.370 60.961 61.300 0.051 0.000 1.153 194 I CB -0.057 37.954 38.000 0.018 0.000 1.197 194 I HN -0.126 nan 8.210 nan 0.000 0.439 195 N N 1.944 120.674 118.700 0.049 0.000 2.061 195 N HA -0.268 4.472 4.740 -0.000 0.000 0.193 195 N C 1.603 177.140 175.510 0.045 0.000 1.030 195 N CA 1.971 55.046 53.050 0.041 0.000 0.856 195 N CB -0.525 37.998 38.487 0.060 0.000 1.023 195 N HN 0.680 nan 8.380 nan 0.000 0.424 196 Y N 2.118 122.416 120.300 -0.004 0.000 2.145 196 Y HA -0.058 4.492 4.550 -0.000 0.000 0.286 196 Y C -0.886 174.965 175.900 -0.082 0.000 1.145 196 Y CA 1.350 59.431 58.100 -0.030 0.000 1.148 196 Y CB -1.265 37.185 38.460 -0.017 0.000 0.981 196 Y HN 0.093 nan 8.280 nan 0.000 0.507 197 P HA -0.199 nan 4.420 nan 0.000 0.215 197 P C 1.780 178.885 177.300 -0.325 0.000 1.153 197 P CA 2.238 65.109 63.100 -0.383 0.000 0.853 197 P CB -0.116 31.509 31.700 -0.124 0.000 0.788 198 I N -1.450 119.003 120.570 -0.195 0.000 2.179 198 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 198 I C 2.260 178.277 176.117 -0.166 0.000 1.088 198 I CA 1.386 62.600 61.300 -0.143 0.000 1.357 198 I CB -0.649 37.305 38.000 -0.078 0.000 1.051 198 I HN -0.107 nan 8.210 nan 0.000 0.409 199 L N 0.393 121.510 121.223 -0.176 0.000 2.083 199 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 199 L C 2.705 179.439 176.870 -0.226 0.000 1.083 199 L CA 1.688 56.451 54.840 -0.128 0.000 0.752 199 L CB -0.711 41.328 42.059 -0.034 0.000 0.899 199 L HN 0.363 nan 8.230 nan 0.000 0.433 200 S N -1.071 114.291 115.700 -0.564 0.000 2.515 200 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 200 S C 1.517 175.885 174.600 -0.386 0.000 0.987 200 S CA 1.075 58.785 58.200 -0.817 0.000 0.936 200 S CB -0.476 61.852 63.200 -1.453 0.000 0.766 200 S HN 0.415 nan 8.310 nan 0.000 0.528 201 N N 0.915 119.457 118.700 -0.263 0.000 2.322 201 N HA 0.272 5.012 4.740 -0.000 0.000 0.194 201 N C 0.967 176.435 175.510 -0.070 0.000 1.126 201 N CA 0.628 53.594 53.050 -0.139 0.000 0.845 201 N CB 0.132 38.543 38.487 -0.126 0.000 0.976 201 N HN 0.557 nan 8.380 nan 0.000 0.475 202 G N -1.881 106.893 108.800 -0.045 0.000 2.184 202 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 202 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 202 G C 0.434 175.328 174.900 -0.010 0.000 0.995 202 G CA -0.274 44.824 45.100 -0.004 0.000 0.651 202 G HN 0.576 nan 8.290 nan 0.000 0.511 203 G N -0.262 108.519 108.800 -0.030 0.000 2.554 203 G HA2 0.436 4.396 3.960 -0.000 0.000 0.238 203 G HA3 0.436 4.396 3.960 -0.000 0.000 0.238 203 G C 0.603 175.513 174.900 0.017 0.000 1.259 203 G CA 0.117 45.206 45.100 -0.019 0.000 0.843 203 G HN 0.170 nan 8.290 nan 0.000 0.582 204 K N 0.562 120.981 120.400 0.031 0.000 2.438 204 K HA 0.306 4.626 4.320 -0.000 0.000 0.205 204 K C 0.708 177.351 176.600 0.070 0.000 1.033 204 K CA 0.398 56.722 56.287 0.061 0.000 1.089 204 K CB 1.111 33.654 32.500 0.073 0.000 0.857 204 K HN 0.794 nan 8.250 nan 0.000 0.522 205 G N 0.031 108.861 108.800 0.051 0.000 2.320 205 G HA2 0.355 4.315 3.960 -0.000 0.000 0.296 205 G HA3 0.355 4.315 3.960 -0.000 0.000 0.296 205 G C -1.737 173.176 174.900 0.021 0.000 1.306 205 G CA -0.315 44.814 45.100 0.049 0.000 0.836 205 G HN 0.004 nan 8.290 nan 0.000 0.517 206 V N -2.256 117.665 119.914 0.012 0.000 2.925 206 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 206 V C -0.820 175.265 176.094 -0.016 0.000 1.104 206 V CA -1.120 61.176 62.300 -0.006 0.000 0.954 206 V CB 1.825 33.645 31.823 -0.005 0.000 1.022 206 V HN 0.825 nan 8.190 nan 0.000 0.427 207 I N 3.694 124.242 120.570 -0.036 0.000 2.359 207 I HA 0.514 4.684 4.170 -0.000 0.000 0.284 207 I C 0.205 176.302 176.117 -0.033 0.000 1.018 207 I CA 0.001 61.272 61.300 -0.050 0.000 1.173 207 I CB 1.594 39.532 38.000 -0.104 0.000 1.326 207 I HN 0.837 nan 8.210 nan 0.000 0.462 208 S N 4.191 119.883 115.700 -0.014 0.000 2.509 208 S HA 0.475 4.945 4.470 -0.000 0.000 0.297 208 S C 0.744 175.359 174.600 0.025 0.000 1.118 208 S CA -0.605 57.602 58.200 0.011 0.000 1.074 208 S CB 1.839 65.036 63.200 -0.006 0.000 1.038 208 S HN 0.357 nan 8.310 nan 0.000 0.498 209 V N 4.061 124.020 119.914 0.075 0.000 2.426 209 V HA -0.028 4.092 4.120 -0.000 0.000 0.242 209 V C 2.451 178.536 176.094 -0.015 0.000 1.036 209 V CA 1.825 64.152 62.300 0.045 0.000 1.044 209 V CB -0.976 30.907 31.823 0.100 0.000 0.688 209 V HN 0.955 nan 8.190 nan 0.000 0.462 210 T N 1.021 115.577 114.554 0.003 0.000 2.778 210 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 210 T C 2.020 176.676 174.700 -0.073 0.000 1.050 210 T CA 1.910 63.976 62.100 -0.056 0.000 1.137 210 T CB -0.361 68.479 68.868 -0.045 0.000 0.860 210 T HN 0.696 nan 8.240 nan 0.000 0.468 211 S N 1.982 117.651 115.700 -0.052 0.000 2.474 211 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 211 S C 1.869 176.427 174.600 -0.071 0.000 0.997 211 S CA 0.570 58.734 58.200 -0.061 0.000 0.949 211 S CB -0.474 62.695 63.200 -0.051 0.000 0.766 211 S HN 0.444 nan 8.310 nan 0.000 0.517 212 N N 1.355 120.014 118.700 -0.069 0.000 2.104 212 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 212 N C 1.573 177.025 175.510 -0.096 0.000 1.024 212 N CA 1.576 54.580 53.050 -0.076 0.000 0.853 212 N CB -0.359 38.088 38.487 -0.067 0.000 1.008 212 N HN 0.399 nan 8.380 nan 0.000 0.424 213 L N 0.295 121.454 121.223 -0.106 0.000 2.168 213 L HA 0.185 4.525 4.340 -0.000 0.000 0.203 213 L C 0.613 177.412 176.870 -0.119 0.000 1.078 213 L CA 1.130 55.896 54.840 -0.123 0.000 0.780 213 L CB 0.129 42.104 42.059 -0.139 0.000 0.939 213 L HN -0.001 nan 8.230 nan 0.000 0.451 214 L N 1.259 122.416 121.223 -0.111 0.000 2.732 214 L HA 0.307 4.647 4.340 -0.000 0.000 0.246 214 L C -1.655 175.173 176.870 -0.070 0.000 1.407 214 L CA -0.982 53.805 54.840 -0.088 0.000 0.861 214 L CB 0.661 42.658 42.059 -0.104 0.000 1.161 214 L HN 0.014 nan 8.230 nan 0.000 0.510 215 P HA -0.135 nan 4.420 nan 0.000 0.217 215 P C 0.271 177.536 177.300 -0.059 0.000 1.150 215 P CA 0.922 63.983 63.100 -0.065 0.000 0.832 215 P CB -0.038 31.623 31.700 -0.064 0.000 0.787 219 S N 2.309 117.908 115.700 -0.168 0.000 2.383 219 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 219 S C 2.060 176.379 174.600 -0.468 0.000 1.026 219 S CA 1.325 59.302 58.200 -0.372 0.000 0.981 219 S CB -0.302 62.739 63.200 -0.266 0.000 0.818 219 S HN 0.378 nan 8.310 nan 0.000 0.472 220 A N 2.199 124.893 122.820 -0.209 0.000 1.877 220 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 220 A C 2.307 179.859 177.584 -0.054 0.000 1.186 220 A CA 1.441 53.367 52.037 -0.186 0.000 0.620 220 A CB -1.004 17.965 19.000 -0.053 0.000 0.822 220 A HN 0.598 nan 8.150 nan 0.000 0.443 221 L N -0.537 120.728 121.223 0.071 0.000 2.012 221 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 221 L C 2.566 179.531 176.870 0.159 0.000 1.073 221 L CA 2.404 57.358 54.840 0.192 0.000 0.748 221 L CB -0.553 41.581 42.059 0.126 0.000 0.891 221 L HN 0.409 nan 8.230 nan 0.000 0.431 222 T N -1.488 113.064 114.554 -0.004 0.000 2.737 222 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 222 T C 1.569 176.326 174.700 0.095 0.000 1.038 222 T CA 1.777 63.883 62.100 0.010 0.000 1.144 222 T CB -0.562 68.241 68.868 -0.109 0.000 0.866 222 T HN 0.587 nan 8.240 nan 0.000 0.434 223 H N -0.278 118.800 119.070 0.014 0.000 2.353 223 H HA -0.024 4.532 4.556 0.000 0.000 0.300 223 H C 2.095 177.436 175.328 0.022 0.000 1.090 223 H CA 1.093 57.118 56.048 -0.038 0.000 1.327 223 H CB -0.211 29.457 29.762 -0.157 0.000 1.383 223 H HN 0.213 nan 8.280 nan 0.000 0.508 224 F N 1.053 121.115 119.950 0.187 0.000 2.095 224 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 224 F C 2.695 178.604 175.800 0.182 0.000 1.104 224 F CA 1.130 59.218 58.000 0.146 0.000 1.232 224 F CB -0.838 38.236 39.000 0.122 0.000 0.987 224 F HN 0.180 nan 8.300 nan 0.000 0.475 225 A N -0.117 122.963 122.820 0.434 0.000 1.898 225 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 225 A C 2.261 180.057 177.584 0.354 0.000 1.181 225 A CA 1.298 53.610 52.037 0.459 0.000 0.620 225 A CB -1.087 18.133 19.000 0.368 0.000 0.819 225 A HN 0.391 nan 8.150 nan 0.000 0.442 226 L N -0.804 120.568 121.223 0.248 0.000 2.275 226 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 226 L C 1.132 178.078 176.870 0.127 0.000 1.119 226 L CA 1.059 56.003 54.840 0.174 0.000 0.790 226 L CB -0.347 41.802 42.059 0.151 0.000 0.919 226 L HN 0.236 nan 8.230 nan 0.000 0.443 227 D N -0.209 120.272 120.400 0.135 0.000 2.340 227 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 227 D C 0.443 176.750 176.300 0.011 0.000 1.081 227 D CA 0.102 54.148 54.000 0.078 0.000 0.842 227 D CB 0.222 41.086 40.800 0.107 0.000 0.934 227 D HN 0.171 nan 8.370 nan 0.000 0.511 228 E N -0.593 119.581 120.200 -0.043 0.000 2.971 228 E HA -0.233 4.117 4.350 -0.000 0.000 0.278 228 E C -0.041 176.338 176.600 -0.368 0.000 1.009 228 E CA 0.138 56.286 56.400 -0.420 0.000 0.862 228 E CB -1.498 27.964 29.700 -0.396 0.000 1.436 228 E HN 0.134 nan 8.360 nan 0.000 0.434 229 N N 0.505 119.183 118.700 -0.037 0.000 2.968 229 N HA 0.020 4.760 4.740 -0.000 0.000 0.271 229 N C 0.221 175.801 175.510 0.118 0.000 1.174 229 N CA 0.233 53.286 53.050 0.005 0.000 1.096 229 N CB 0.049 38.586 38.487 0.083 0.000 1.403 229 N HN 0.145 nan 8.380 nan 0.000 0.522 230 Y N 1.131 121.477 120.300 0.077 0.000 2.314 230 Y HA -0.063 4.487 4.550 0.000 0.000 0.293 230 Y C 2.216 178.076 175.900 -0.066 0.000 1.129 230 Y CA 0.635 58.821 58.100 0.142 0.000 1.201 230 Y CB -0.196 38.409 38.460 0.241 0.000 0.999 230 Y HN 0.403 nan 8.280 nan 0.000 0.541 231 K N 0.371 120.800 120.400 0.049 0.000 2.032 231 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 231 K C 1.772 178.254 176.600 -0.196 0.000 1.048 231 K CA 1.755 57.992 56.287 -0.083 0.000 0.927 231 K CB 0.110 32.560 32.500 -0.084 0.000 0.712 231 K HN 0.101 nan 8.250 nan 0.000 0.441 232 E N 0.160 120.178 120.200 -0.303 0.000 2.112 232 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 232 E C 1.976 178.382 176.600 -0.325 0.000 0.979 232 E CA 1.001 57.089 56.400 -0.521 0.000 0.814 232 E CB -0.205 28.716 29.700 -1.299 0.000 0.762 232 E HN 0.435 nan 8.360 nan 0.000 0.460 233 A N 1.892 124.637 122.820 -0.126 0.000 1.902 233 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 233 A C 2.178 179.655 177.584 -0.179 0.000 1.181 233 A CA 2.013 54.096 52.037 0.077 0.000 0.623 233 A CB -0.435 18.768 19.000 0.339 0.000 0.818 233 A HN 0.192 nan 8.150 nan 0.000 0.443 234 K N -0.065 120.008 120.400 -0.545 0.000 2.057 234 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 234 K C 1.982 178.395 176.600 -0.312 0.000 1.049 234 K CA 1.598 57.420 56.287 -0.774 0.000 0.931 234 K CB -0.189 31.772 32.500 -0.898 0.000 0.714 234 K HN 0.432 nan 8.250 nan 0.000 0.440 235 K N 0.533 120.804 120.400 -0.216 0.000 2.044 235 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 235 K C 2.115 178.687 176.600 -0.046 0.000 1.049 235 K CA 2.030 58.247 56.287 -0.116 0.000 0.927 235 K CB -0.238 32.196 32.500 -0.111 0.000 0.713 235 K HN 0.230 nan 8.250 nan 0.000 0.443 236 I N 0.877 121.438 120.570 -0.015 0.000 2.252 236 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 236 I C 2.179 178.338 176.117 0.069 0.000 1.102 236 I CA 1.016 62.351 61.300 0.058 0.000 1.385 236 I CB -0.366 37.701 38.000 0.113 0.000 1.064 236 I HN 0.207 nan 8.210 nan 0.000 0.414 237 N N 1.102 119.826 118.700 0.041 0.000 2.104 237 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 237 N C 1.462 177.036 175.510 0.107 0.000 1.024 237 N CA 1.651 54.751 53.050 0.085 0.000 0.853 237 N CB -0.019 38.527 38.487 0.099 0.000 1.008 237 N HN 0.203 nan 8.380 nan 0.000 0.424 238 D N 0.336 120.764 120.400 0.046 0.000 2.097 238 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 238 D C 1.635 178.007 176.300 0.120 0.000 0.989 238 D CA 0.993 55.032 54.000 0.065 0.000 0.827 238 D CB -0.387 40.408 40.800 -0.009 0.000 0.966 238 D HN 0.476 nan 8.370 nan 0.000 0.456 239 E N 0.105 120.365 120.200 0.100 0.000 2.160 239 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 239 E C 2.103 178.873 176.600 0.283 0.000 0.991 239 E CA 0.438 56.919 56.400 0.136 0.000 0.810 239 E CB -0.058 29.701 29.700 0.099 0.000 0.742 239 E HN 0.285 nan 8.360 nan 0.000 0.466 240 L N -0.022 121.351 121.223 0.249 0.000 2.478 240 L HA -0.079 4.261 4.340 -0.000 0.000 0.223 240 L C 2.101 179.079 176.870 0.180 0.000 1.140 240 L CA 0.170 55.136 54.840 0.211 0.000 0.842 240 L CB -0.228 41.885 42.059 0.090 0.000 0.953 240 L HN 0.186 nan 8.230 nan 0.000 0.452 241 Y N 1.529 121.900 120.300 0.118 0.000 2.128 241 Y HA -0.313 4.237 4.550 -0.000 0.000 0.284 241 Y C 2.455 178.418 175.900 0.105 0.000 1.154 241 Y CA 1.820 59.973 58.100 0.089 0.000 1.149 241 Y CB -0.041 38.459 38.460 0.067 0.000 0.976 241 Y HN 0.258 nan 8.280 nan 0.000 0.505 242 N N 0.459 119.318 118.700 0.266 0.000 2.069 242 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 242 N C 1.880 177.423 175.510 0.056 0.000 1.031 242 N CA 1.822 54.984 53.050 0.187 0.000 0.852 242 N CB -0.666 37.975 38.487 0.256 0.000 1.018 242 N HN 0.500 nan 8.380 nan 0.000 0.423 243 I N 1.596 122.184 120.570 0.030 0.000 2.353 243 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 243 I C 1.487 177.515 176.117 -0.148 0.000 1.119 243 I CA 1.128 62.324 61.300 -0.172 0.000 1.417 243 I CB -0.271 37.362 38.000 -0.611 0.000 1.078 243 I HN 0.014 nan 8.210 nan 0.000 0.421 244 N N 0.950 119.565 118.700 -0.141 0.000 2.149 244 N HA -0.255 4.485 4.740 -0.000 0.000 0.188 244 N C 1.841 177.325 175.510 -0.042 0.000 1.019 244 N CA 1.395 54.402 53.050 -0.072 0.000 0.857 244 N CB -0.367 38.053 38.487 -0.112 0.000 0.997 244 N HN 0.484 nan 8.380 nan 0.000 0.426 245 K N 0.407 120.658 120.400 -0.248 0.000 2.031 245 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 245 K C 1.875 178.476 176.600 0.002 0.000 1.049 245 K CA 0.627 56.803 56.287 -0.185 0.000 0.939 245 K CB -0.159 32.130 32.500 -0.351 0.000 0.717 245 K HN -0.048 nan 8.250 nan 0.000 0.438 246 I N 1.541 122.095 120.570 -0.027 0.000 2.614 246 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 246 I C 1.485 177.566 176.117 -0.060 0.000 1.189 246 I CA 0.958 62.247 61.300 -0.018 0.000 1.462 246 I CB 0.041 38.030 38.000 -0.019 0.000 1.092 246 I HN 0.206 nan 8.210 nan 0.000 0.442 247 L N -0.936 120.225 121.223 -0.104 0.000 2.622 247 L HA -0.063 4.277 4.340 -0.000 0.000 0.233 247 L C 0.669 177.116 176.870 -0.705 0.000 1.156 247 L CA 0.598 55.230 54.840 -0.346 0.000 0.866 247 L CB -0.371 41.450 42.059 -0.396 0.000 0.980 247 L HN 0.181 nan 8.230 nan 0.000 0.448 248 F N -2.447 117.474 119.950 -0.049 0.000 2.764 248 F HA 0.091 4.618 4.527 -0.000 0.000 0.310 248 F C 2.000 177.786 175.800 -0.023 0.000 1.124 248 F CA -0.594 57.387 58.000 -0.031 0.000 1.252 248 F CB -0.521 38.459 39.000 -0.033 0.000 1.010 248 F HN 0.115 nan 8.300 nan 0.000 0.518 249 C N -1.134 118.200 119.300 0.057 0.000 2.419 249 C HA 0.038 4.498 4.460 -0.000 0.000 0.281 249 C C 0.891 175.900 174.990 0.033 0.000 1.336 249 C CA 0.448 59.493 59.018 0.045 0.000 1.770 249 C CB -0.974 26.780 27.740 0.024 0.000 1.929 249 C HN 0.401 nan 8.230 nan 0.000 0.509 250 E N 0.174 120.379 120.200 0.008 0.000 2.410 250 E HA 0.385 4.735 4.350 -0.000 0.000 0.269 250 E C -0.740 175.857 176.600 -0.004 0.000 0.937 250 E CA -0.605 55.793 56.400 -0.003 0.000 0.793 250 E CB 1.838 31.519 29.700 -0.032 0.000 1.314 250 E HN 0.122 nan 8.360 nan 0.000 0.447 251 S N 1.615 117.311 115.700 -0.006 0.000 2.544 251 S HA -0.052 4.418 4.470 -0.000 0.000 0.290 251 S C 0.176 174.765 174.600 -0.019 0.000 1.276 251 S CA 0.092 58.303 58.200 0.017 0.000 1.075 251 S CB -0.154 63.045 63.200 -0.001 0.000 0.849 251 S HN 0.429 nan 8.310 nan 0.000 0.494 252 N N 3.676 122.385 118.700 0.014 0.000 2.412 252 N HA 0.072 4.812 4.740 -0.000 0.000 0.254 252 N C -1.642 173.882 175.510 0.023 0.000 1.232 252 N CA -1.237 51.783 53.050 -0.050 0.000 0.880 252 N CB 0.558 39.063 38.487 0.029 0.000 1.076 252 N HN 0.258 nan 8.380 nan 0.000 0.458 253 P HA 0.176 nan 4.420 nan 0.000 0.259 253 P C 0.837 178.221 177.300 0.139 0.000 1.530 253 P CA 0.045 63.174 63.100 0.049 0.000 1.022 253 P CB 0.051 31.815 31.700 0.107 0.000 1.514 254 I N 1.232 121.820 120.570 0.031 0.000 2.127 254 I HA -0.174 3.996 4.170 -0.000 0.000 0.241 254 I C -0.580 175.598 176.117 0.102 0.000 1.075 254 I CA 1.865 63.162 61.300 -0.006 0.000 1.334 254 I CB -1.800 36.051 38.000 -0.248 0.000 1.040 254 I HN 0.071 nan 8.210 nan 0.000 0.405 255 P HA -0.129 nan 4.420 nan 0.000 0.216 255 P C 1.830 179.084 177.300 -0.076 0.000 1.153 255 P CA 1.102 64.159 63.100 -0.072 0.000 0.844 255 P CB 0.045 31.642 31.700 -0.171 0.000 0.787 256 I N -0.184 120.317 120.570 -0.116 0.000 2.286 256 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 256 I C 1.900 177.998 176.117 -0.032 0.000 1.115 256 I CA 1.781 63.018 61.300 -0.104 0.000 1.392 256 I CB -0.526 37.394 38.000 -0.133 0.000 1.065 256 I HN -0.223 nan 8.210 nan 0.000 0.418 257 K N -0.601 119.821 120.400 0.038 0.000 2.097 257 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 257 K C 1.970 178.596 176.600 0.044 0.000 1.050 257 K CA 1.797 58.086 56.287 0.003 0.000 0.938 257 K CB -0.213 32.223 32.500 -0.107 0.000 0.718 257 K HN 0.379 nan 8.250 nan 0.000 0.442 258 T N 1.455 116.077 114.554 0.114 0.000 2.684 258 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 258 T C 1.121 175.839 174.700 0.029 0.000 1.036 258 T CA 1.125 63.290 62.100 0.109 0.000 1.148 258 T CB -0.216 68.683 68.868 0.052 0.000 0.863 258 T HN 0.328 nan 8.240 nan 0.000 0.436 262 L N 1.448 122.547 121.223 -0.206 0.000 2.201 262 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 262 L C 2.383 179.117 176.870 -0.226 0.000 1.105 262 L CA 1.459 56.110 54.840 -0.315 0.000 0.775 262 L CB -0.377 41.561 42.059 -0.203 0.000 0.913 262 L HN 0.474 nan 8.230 nan 0.000 0.440 263 A N -0.624 122.103 122.820 -0.156 0.000 2.208 263 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 263 A C 1.776 179.292 177.584 -0.115 0.000 1.161 263 A CA 0.735 52.697 52.037 -0.124 0.000 0.782 263 A CB -0.441 18.490 19.000 -0.115 0.000 0.816 263 A HN 0.499 nan 8.150 nan 0.000 0.477 264 G N -1.133 107.593 108.800 -0.123 0.000 2.148 264 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 264 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 264 G C 0.716 175.634 174.900 0.031 0.000 0.981 264 G CA 0.553 45.618 45.100 -0.058 0.000 0.670 264 G HN 0.466 nan 8.290 nan 0.000 0.528 265 L N -0.059 121.163 121.223 -0.002 0.000 2.341 265 L HA 0.380 4.720 4.340 -0.000 0.000 0.214 265 L C 1.616 178.607 176.870 0.202 0.000 1.115 265 L CA 0.946 55.814 54.840 0.047 0.000 0.820 265 L CB -0.136 41.840 42.059 -0.138 0.000 0.944 265 L HN 0.611 nan 8.230 nan 0.000 0.452 266 I N -3.913 116.735 120.570 0.130 0.000 2.828 266 I HA 0.247 4.417 4.170 -0.000 0.000 0.302 266 I C 0.840 177.048 176.117 0.152 0.000 1.101 266 I CA -0.772 60.607 61.300 0.132 0.000 1.031 266 I CB 1.931 39.980 38.000 0.082 0.000 1.231 266 I HN 0.039 nan 8.210 nan 0.000 0.427 267 E N 2.577 122.856 120.200 0.131 0.000 2.170 267 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 267 E C 0.196 176.932 176.600 0.227 0.000 0.981 267 E CA 0.517 57.004 56.400 0.146 0.000 0.830 267 E CB 0.089 29.843 29.700 0.090 0.000 0.775 267 E HN 0.730 nan 8.360 nan 0.000 0.470 268 S N 0.513 116.310 115.700 0.161 0.000 2.548 268 S HA 0.448 4.918 4.470 -0.000 0.000 0.286 268 S C -0.721 173.822 174.600 -0.095 0.000 1.098 268 S CA -1.122 57.120 58.200 0.070 0.000 0.930 268 S CB 2.001 65.213 63.200 0.021 0.000 1.070 268 S HN 0.168 nan 8.310 nan 0.000 0.480 269 L N 2.115 123.096 121.223 -0.404 0.000 2.375 269 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 269 L C -0.043 176.639 176.870 -0.314 0.000 1.162 269 L CA 0.395 54.955 54.840 -0.467 0.000 0.991 269 L CB -0.707 40.925 42.059 -0.712 0.000 1.315 269 L HN 0.938 nan 8.230 nan 0.000 0.431 270 E N 3.338 123.325 120.200 -0.354 0.000 2.256 270 E HA 0.510 4.860 4.350 -0.000 0.000 0.268 270 E C -1.547 174.900 176.600 -0.257 0.000 0.877 270 E CA -0.548 55.750 56.400 -0.169 0.000 0.757 270 E CB 1.105 30.794 29.700 -0.018 0.000 1.183 270 E HN 0.379 nan 8.360 nan 0.000 0.418 271 F N 1.333 121.346 119.950 0.104 0.000 2.618 271 F HA 0.565 5.092 4.527 -0.000 0.000 0.332 271 F C 0.405 176.171 175.800 -0.057 0.000 1.061 271 F CA -1.000 57.081 58.000 0.134 0.000 0.974 271 F CB 1.588 40.627 39.000 0.065 0.000 1.310 271 F HN 0.202 nan 8.300 nan 0.000 0.491 272 R N 1.087 121.661 120.500 0.124 0.000 2.407 272 R HA 0.517 4.857 4.340 -0.000 0.000 0.303 272 R C -0.941 175.363 176.300 0.008 0.000 0.981 272 R CA -0.880 55.169 56.100 -0.086 0.000 0.905 272 R CB 1.291 31.453 30.300 -0.229 0.000 1.099 272 R HN 0.536 nan 8.270 nan 0.000 0.459 273 L N 4.823 126.029 121.223 -0.029 0.000 2.514 273 L HA 0.033 4.373 4.340 -0.000 0.000 0.280 273 L C -0.904 175.947 176.870 -0.030 0.000 1.223 273 L CA -0.762 54.061 54.840 -0.028 0.000 0.864 273 L CB 0.416 42.453 42.059 -0.037 0.000 1.118 273 L HN 0.498 nan 8.230 nan 0.000 0.494 274 P HA 0.105 nan 4.420 nan 0.000 0.255 274 P C 0.100 177.359 177.300 -0.067 0.000 1.248 274 P CA 0.224 63.297 63.100 -0.045 0.000 0.807 274 P CB 0.339 32.011 31.700 -0.047 0.000 1.150 275 L N 0.743 121.928 121.223 -0.063 0.000 2.436 275 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 275 L C 1.017 177.759 176.870 -0.214 0.000 1.168 275 L CA -0.247 54.491 54.840 -0.169 0.000 0.815 275 L CB 0.549 42.528 42.059 -0.134 0.000 1.109 275 L HN 0.189 nan 8.230 nan 0.000 0.462 276 C N -1.360 117.646 119.300 -0.489 0.000 3.284 276 C HA 0.513 4.973 4.460 -0.000 0.000 0.348 276 C C 0.053 174.738 174.990 -0.508 0.000 1.448 276 C CA -1.062 57.764 59.018 -0.320 0.000 1.223 276 C CB 1.084 28.750 27.740 -0.123 0.000 1.588 276 C HN 0.710 nan 8.230 nan 0.000 0.451 277 S N 2.859 118.509 115.700 -0.082 0.000 2.576 277 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 277 S C -2.009 172.577 174.600 -0.025 0.000 1.352 277 S CA 0.082 58.318 58.200 0.060 0.000 1.021 277 S CB 0.081 63.366 63.200 0.141 0.000 0.887 277 S HN 0.848 nan 8.310 nan 0.000 0.542 278 P HA 0.164 nan 4.420 nan 0.000 0.274 278 P C -0.303 177.041 177.300 0.074 0.000 1.256 278 P CA -0.543 62.590 63.100 0.056 0.000 0.795 278 P CB 0.296 32.069 31.700 0.121 0.000 1.038 279 S N 0.042 115.772 115.700 0.051 0.000 2.576 279 S HA -0.004 4.466 4.470 -0.000 0.000 0.272 279 S C 1.432 176.084 174.600 0.085 0.000 1.352 279 S CA 0.015 58.242 58.200 0.046 0.000 1.021 279 S CB 0.251 63.471 63.200 0.034 0.000 0.887 279 S HN 0.584 nan 8.310 nan 0.000 0.542 280 K N 0.965 121.392 120.400 0.044 0.000 2.063 280 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 280 K C 1.794 178.462 176.600 0.113 0.000 1.048 280 K CA 1.688 58.004 56.287 0.048 0.000 0.928 280 K CB -0.381 32.116 32.500 -0.005 0.000 0.713 280 K HN 0.741 nan 8.250 nan 0.000 0.442 281 E N 0.661 120.911 120.200 0.083 0.000 2.051 281 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 281 E C 1.855 178.519 176.600 0.105 0.000 0.991 281 E CA 1.196 57.645 56.400 0.083 0.000 0.799 281 E CB 0.000 29.734 29.700 0.055 0.000 0.748 281 E HN 0.427 nan 8.360 nan 0.000 0.449 282 N N 0.165 118.928 118.700 0.106 0.000 2.216 282 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 282 N C 1.615 177.201 175.510 0.126 0.000 1.017 282 N CA 0.571 53.677 53.050 0.093 0.000 0.861 282 N CB -0.468 38.057 38.487 0.064 0.000 0.986 282 N HN 0.139 nan 8.380 nan 0.000 0.428 283 F N 1.952 121.921 119.950 0.032 0.000 2.091 283 F HA -0.234 4.293 4.527 0.000 0.000 0.299 283 F C 2.233 178.062 175.800 0.049 0.000 1.103 283 F CA 1.714 59.744 58.000 0.050 0.000 1.228 283 F CB -0.191 38.844 39.000 0.058 0.000 0.984 283 F HN 0.046 nan 8.300 nan 0.000 0.477 284 A N 0.126 123.150 122.820 0.339 0.000 1.933 284 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 284 A C 2.215 179.849 177.584 0.084 0.000 1.175 284 A CA 1.766 53.933 52.037 0.216 0.000 0.628 284 A CB -0.638 18.470 19.000 0.180 0.000 0.814 284 A HN 0.460 nan 8.150 nan 0.000 0.444 285 K N -0.501 119.938 120.400 0.066 0.000 2.057 285 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 285 K C 1.806 178.406 176.600 -0.001 0.000 1.049 285 K CA 1.494 57.803 56.287 0.035 0.000 0.931 285 K CB -0.384 32.140 32.500 0.039 0.000 0.714 285 K HN 0.538 nan 8.250 nan 0.000 0.440 286 I N 1.157 121.699 120.570 -0.047 0.000 2.226 286 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 286 I C 2.591 178.642 176.117 -0.111 0.000 1.100 286 I CA 1.268 62.508 61.300 -0.100 0.000 1.374 286 I CB -0.212 37.685 38.000 -0.171 0.000 1.057 286 I HN 0.250 nan 8.210 nan 0.000 0.413 287 E N 0.760 120.873 120.200 -0.145 0.000 2.077 287 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 287 E C 2.059 178.642 176.600 -0.028 0.000 0.989 287 E CA 1.214 57.548 56.400 -0.111 0.000 0.800 287 E CB 0.182 29.840 29.700 -0.070 0.000 0.746 287 E HN 0.357 nan 8.360 nan 0.000 0.452 288 E N 0.266 120.468 120.200 0.003 0.000 2.072 288 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 288 E C 1.198 177.821 176.600 0.038 0.000 0.982 288 E CA 0.247 56.661 56.400 0.023 0.000 0.803 288 E CB -0.263 29.457 29.700 0.033 0.000 0.755 288 E HN 0.097 nan 8.360 nan 0.000 0.453 292 K N 0.512 120.886 120.400 -0.043 0.000 2.374 292 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 292 K C -0.381 175.939 176.600 -0.466 0.000 1.023 292 K CA 0.448 56.578 56.287 -0.261 0.000 1.103 292 K CB 0.310 32.594 32.500 -0.361 0.000 0.848 292 K HN 0.066 nan 8.250 nan 0.000 0.528 293 Y N 0.538 120.828 120.300 -0.017 0.000 2.509 293 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 293 Y C 0.247 176.131 175.900 -0.026 0.000 1.038 293 Y CA -1.114 56.975 58.100 -0.019 0.000 1.089 293 Y CB 1.454 39.900 38.460 -0.023 0.000 1.241 293 Y HN -0.304 nan 8.280 nan 0.000 0.468 294 K N 3.102 123.580 120.400 0.129 0.000 2.262 294 K HA 0.511 4.831 4.320 -0.000 0.000 0.282 294 K C -1.436 175.189 176.600 0.042 0.000 1.066 294 K CA -0.121 56.200 56.287 0.056 0.000 0.901 294 K CB 0.154 32.673 32.500 0.031 0.000 1.089 294 K HN 0.655 nan 8.250 nan 0.000 0.476 295 I N 5.589 126.163 120.570 0.007 0.000 2.312 295 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 295 I C 0.174 176.250 176.117 -0.067 0.000 1.008 295 I CA -0.898 60.379 61.300 -0.037 0.000 1.226 295 I CB 1.223 39.190 38.000 -0.055 0.000 1.371 295 I HN 0.410 nan 8.210 nan 0.000 0.468 296 K N 4.413 124.764 120.400 -0.083 0.000 2.355 296 K HA 0.276 4.596 4.320 -0.000 0.000 0.270 296 K C 0.519 177.017 176.600 -0.170 0.000 1.003 296 K CA -0.107 56.122 56.287 -0.097 0.000 0.957 296 K CB 1.103 33.551 32.500 -0.087 0.000 0.939 296 K HN 0.772 nan 8.250 nan 0.000 0.482 297 G N 1.398 110.106 108.800 -0.153 0.000 2.582 297 G HA2 0.355 4.315 3.960 -0.000 0.000 0.232 297 G HA3 0.355 4.315 3.960 -0.000 0.000 0.232 297 G C -0.348 174.374 174.900 -0.297 0.000 1.458 297 G CA -0.455 44.505 45.100 -0.233 0.000 1.062 297 G HN 0.338 nan 8.290 nan 0.000 0.566 298 F N 0.000 119.938 119.950 -0.021 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 298 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 298 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574