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 2owm_1_B DATA FIRST_RESID 38 DATA SEQUENCE ANVRVVVRVR AFLPRELERN AECIVEMDPA TERTSLLVPQ XXXXXXXXXX DATA SEQUENCE XXXXXLEEKS FTFDKSFWSH NTEDEHYATQ EHVYDSLGEE FLDHNFEGYH DATA SEQUENCE TCIFAYGQTG SGKSYTMMGT PDQPGLIPRT CEDLFQRIAS AQDETPNISY DATA SEQUENCE NVKVSYFEVY NEHVRDLLAP VVPNKPPYYL KVRESPTEGP YVKDLTEVPV DATA SEQUENCE RGLEEIIRWM RIGDGSRTVA STKMNDTSSR SHAVFTIMLK QIHHXXXXXX DATA SEQUENCE TTERSSRIRL VDLAGSERAX XXXXXXXXXX XXSNINKSLT TLGRVIAALA DATA SEQUENCE DXXXXXXXXX XXXXXXXXXX XXXXXXVVPY RDSVLTWLLK DSLGGNSKTA DATA SEQUENCE MIACISPTDY DETLSTLRYA DQAKRIRTRA VVNQVD 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.571 177.584 -0.021 0.000 1.274 38 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 38 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 39 N N -0.838 117.855 118.700 -0.011 0.000 2.362 39 N HA 0.541 5.281 4.740 0.000 0.000 0.299 39 N C -0.547 174.977 175.510 0.024 0.000 1.170 39 N CA -0.446 52.611 53.050 0.013 0.000 0.825 39 N CB 1.823 40.325 38.487 0.024 0.000 1.299 39 N HN 0.025 nan 8.380 nan 0.000 0.502 40 V N 1.198 121.141 119.914 0.049 0.000 2.557 40 V HA -0.023 4.097 4.120 0.000 0.000 0.301 40 V C 0.978 177.109 176.094 0.061 0.000 1.026 40 V CA 0.322 62.665 62.300 0.072 0.000 1.137 40 V CB -0.243 31.638 31.823 0.097 0.000 0.917 40 V HN 0.502 nan 8.190 nan 0.000 0.484 41 R N 3.891 124.435 120.500 0.073 0.000 2.347 41 R HA 0.451 4.791 4.340 0.000 0.000 0.304 41 R C -1.092 175.190 176.300 -0.030 0.000 1.072 41 R CA -0.257 55.870 56.100 0.045 0.000 0.980 41 R CB 0.936 31.288 30.300 0.086 0.000 0.986 41 R HN 0.573 nan 8.270 nan 0.000 0.448 42 V N 5.187 125.095 119.914 -0.010 0.000 2.495 42 V HA 0.510 4.630 4.120 0.000 0.000 0.298 42 V C -0.636 175.404 176.094 -0.091 0.000 1.031 42 V CA -0.662 61.607 62.300 -0.052 0.000 0.871 42 V CB 1.870 33.749 31.823 0.093 0.000 0.988 42 V HN 0.532 nan 8.190 nan 0.000 0.432 43 V N 5.691 125.456 119.914 -0.248 0.000 2.891 43 V HA 0.744 4.864 4.120 0.000 0.000 0.304 43 V C -0.967 174.918 176.094 -0.349 0.000 1.171 43 V CA -0.330 61.808 62.300 -0.270 0.000 0.943 43 V CB 2.552 34.272 31.823 -0.171 0.000 1.037 43 V HN 0.901 nan 8.190 nan 0.000 0.427 44 V N 4.218 123.909 119.914 -0.371 0.000 2.919 44 V HA 0.834 4.954 4.120 0.000 0.000 0.316 44 V C -0.684 175.402 176.094 -0.012 0.000 1.077 44 V CA -0.823 61.309 62.300 -0.279 0.000 0.977 44 V CB 1.991 33.533 31.823 -0.468 0.000 1.039 44 V HN 1.044 nan 8.190 nan 0.000 0.441 45 R N 2.648 123.156 120.500 0.014 0.000 2.569 45 R HA 0.599 4.939 4.340 0.000 0.000 0.293 45 R C -1.960 174.323 176.300 -0.028 0.000 1.186 45 R CA -0.420 55.720 56.100 0.067 0.000 0.956 45 R CB 2.032 32.378 30.300 0.077 0.000 1.196 45 R HN 0.890 nan 8.270 nan 0.000 0.444 46 V N 5.868 125.750 119.914 -0.053 0.000 2.498 46 V HA 0.420 4.541 4.120 0.000 0.000 0.279 46 V C 0.078 176.040 176.094 -0.220 0.000 1.048 46 V CA -0.414 61.808 62.300 -0.131 0.000 0.967 46 V CB 1.024 32.761 31.823 -0.145 0.000 0.988 46 V HN 0.762 nan 8.190 nan 0.000 0.473 47 R N 6.453 126.843 120.500 -0.185 0.000 2.608 47 R HA 0.736 5.076 4.340 0.000 0.000 0.255 47 R C -0.079 176.114 176.300 -0.178 0.000 1.086 47 R CA 0.018 55.991 56.100 -0.212 0.000 1.125 47 R CB 1.176 31.356 30.300 -0.201 0.000 1.193 47 R HN 0.747 nan 8.270 nan 0.000 0.553 48 A N 1.082 123.754 122.820 -0.246 0.000 2.406 48 A HA 0.370 4.691 4.320 0.000 0.000 0.243 48 A C -0.379 177.114 177.584 -0.151 0.000 1.082 48 A CA -0.449 51.385 52.037 -0.339 0.000 0.786 48 A CB -0.173 18.649 19.000 -0.296 0.000 1.029 48 A HN 0.495 nan 8.150 nan 0.000 0.495 49 F N -0.173 119.731 119.950 -0.078 0.000 2.589 49 F HA 0.209 4.736 4.527 0.000 0.000 0.352 49 F C 0.785 176.558 175.800 -0.044 0.000 1.168 49 F CA 0.425 58.431 58.000 0.010 0.000 1.353 49 F CB 0.061 39.076 39.000 0.025 0.000 1.116 49 F HN 0.310 nan 8.300 nan 0.000 0.608 50 L N 4.443 125.790 121.223 0.207 0.000 2.357 50 L HA 0.244 4.585 4.340 0.000 0.000 0.273 50 L C -1.436 175.467 176.870 0.054 0.000 1.080 50 L CA -1.738 53.150 54.840 0.080 0.000 0.803 50 L CB 0.843 42.932 42.059 0.051 0.000 1.174 50 L HN 0.373 nan 8.230 nan 0.000 0.443 51 P HA -0.283 nan 4.420 nan 0.000 0.217 51 P C 1.767 179.061 177.300 -0.010 0.000 1.158 51 P CA 2.274 65.375 63.100 0.002 0.000 0.887 51 P CB 0.063 31.762 31.700 -0.002 0.000 0.792 52 R N 0.559 121.058 120.500 -0.003 0.000 2.094 52 R HA -0.252 4.088 4.340 0.000 0.000 0.239 52 R C 2.153 178.437 176.300 -0.026 0.000 1.137 52 R CA 2.477 58.571 56.100 -0.009 0.000 0.943 52 R CB -2.185 28.116 30.300 0.002 0.000 0.850 52 R HN 0.411 nan 8.270 nan 0.000 0.433 53 E N 0.419 120.605 120.200 -0.023 0.000 2.046 53 E HA -0.017 4.333 4.350 0.000 0.000 0.190 53 E C 2.247 178.729 176.600 -0.197 0.000 0.982 53 E CA 0.739 57.092 56.400 -0.078 0.000 0.800 53 E CB -0.137 29.558 29.700 -0.007 0.000 0.756 53 E HN 0.258 nan 8.360 nan 0.000 0.449 54 L N 1.654 122.777 121.223 -0.168 0.000 2.034 54 L HA -0.289 4.051 4.340 0.000 0.000 0.217 54 L C 2.278 179.063 176.870 -0.140 0.000 1.077 54 L CA 1.967 56.695 54.840 -0.186 0.000 0.769 54 L CB -0.689 41.335 42.059 -0.058 0.000 0.890 54 L HN 0.159 nan 8.230 nan 0.000 0.435 55 E N -0.397 119.751 120.200 -0.087 0.000 2.147 55 E HA -0.276 4.075 4.350 0.000 0.000 0.199 55 E C 2.220 178.777 176.600 -0.071 0.000 1.005 55 E CA 1.472 57.834 56.400 -0.063 0.000 0.810 55 E CB -0.132 29.543 29.700 -0.043 0.000 0.736 55 E HN 0.273 nan 8.360 nan 0.000 0.460 56 R N -0.931 119.511 120.500 -0.096 0.000 2.359 56 R HA 0.021 4.361 4.340 0.000 0.000 0.231 56 R C 0.401 176.641 176.300 -0.099 0.000 0.913 56 R CA 1.018 57.068 56.100 -0.083 0.000 1.075 56 R CB -0.624 29.631 30.300 -0.075 0.000 1.087 56 R HN 0.295 nan 8.270 nan 0.000 0.515 57 N N 0.023 118.644 118.700 -0.131 0.000 2.721 57 N HA -0.233 4.507 4.740 0.000 0.000 0.249 57 N C 0.003 175.407 175.510 -0.176 0.000 1.072 57 N CA 0.739 53.707 53.050 -0.136 0.000 0.710 57 N CB -2.049 36.399 38.487 -0.066 0.000 0.993 57 N HN 0.543 nan 8.380 nan 0.000 0.547 58 A N -0.512 122.137 122.820 -0.285 0.000 2.546 58 A HA 0.426 4.746 4.320 0.000 0.000 0.243 58 A C 0.517 177.969 177.584 -0.220 0.000 1.063 58 A CA 0.582 52.469 52.037 -0.250 0.000 0.757 58 A CB 0.207 19.038 19.000 -0.283 0.000 0.991 58 A HN 0.843 nan 8.150 nan 0.000 0.503 59 E N 0.808 121.007 120.200 -0.002 0.000 2.390 59 E HA 0.267 4.617 4.350 0.000 0.000 0.261 59 E C -0.729 176.058 176.600 0.312 0.000 1.076 59 E CA -0.251 56.225 56.400 0.127 0.000 0.905 59 E CB 0.746 30.506 29.700 0.101 0.000 0.984 59 E HN 0.733 nan 8.360 nan 0.000 0.427 60 C N 5.903 125.425 119.300 0.369 0.000 2.298 60 C HA 0.485 4.945 4.460 0.000 0.000 0.323 60 C C 0.777 175.869 174.990 0.170 0.000 1.284 60 C CA -0.534 58.670 59.018 0.310 0.000 1.577 60 C CB -1.112 26.806 27.740 0.297 0.000 2.249 60 C HN 0.755 nan 8.230 nan 0.000 0.497 61 I N 4.131 124.778 120.570 0.130 0.000 3.856 61 I HA 0.465 4.635 4.170 0.000 0.000 0.330 61 I C -0.707 175.486 176.117 0.127 0.000 1.546 61 I CA -0.066 61.322 61.300 0.146 0.000 1.132 61 I CB 0.002 38.122 38.000 0.200 0.000 1.157 61 I HN 0.277 nan 8.210 nan 0.000 0.440 62 V N 1.663 121.634 119.914 0.096 0.000 2.604 62 V HA 0.480 4.600 4.120 0.000 0.000 0.305 62 V C -0.595 175.635 176.094 0.227 0.000 1.043 62 V CA -0.340 62.041 62.300 0.134 0.000 0.888 62 V CB 2.247 34.122 31.823 0.087 0.000 0.995 62 V HN 0.378 nan 8.190 nan 0.000 0.429 63 E N 4.759 125.071 120.200 0.186 0.000 2.263 63 E HA 0.615 4.965 4.350 0.000 0.000 0.268 63 E C -1.649 174.997 176.600 0.077 0.000 0.884 63 E CA -0.703 55.750 56.400 0.088 0.000 0.766 63 E CB 1.953 31.663 29.700 0.017 0.000 1.196 63 E HN 0.666 nan 8.360 nan 0.000 0.416 64 M N 2.973 122.567 119.600 -0.010 0.000 2.383 64 M HA 0.256 4.736 4.480 0.000 0.000 0.325 64 M C -0.638 175.607 176.300 -0.092 0.000 1.092 64 M CA -0.832 54.509 55.300 0.069 0.000 0.961 64 M CB 1.766 34.539 32.600 0.290 0.000 1.672 64 M HN 0.374 nan 8.290 nan 0.000 0.438 65 D N 4.899 125.264 120.400 -0.058 0.000 2.317 65 D HA 0.163 4.803 4.640 0.000 0.000 0.252 65 D C -1.681 174.561 176.300 -0.097 0.000 1.174 65 D CA -1.584 52.340 54.000 -0.127 0.000 0.866 65 D CB 1.610 42.365 40.800 -0.074 0.000 1.127 65 D HN 0.305 nan 8.370 nan 0.000 0.467 66 P HA -0.211 nan 4.420 nan 0.000 0.213 66 P C 0.975 178.267 177.300 -0.013 0.000 1.170 66 P CA 1.401 64.451 63.100 -0.083 0.000 0.902 66 P CB 0.154 31.748 31.700 -0.176 0.000 0.789 67 A N 0.251 123.044 122.820 -0.045 0.000 1.823 67 A HA -0.074 4.246 4.320 0.000 0.000 0.214 67 A C 1.354 178.930 177.584 -0.013 0.000 1.227 67 A CA 2.419 54.442 52.037 -0.023 0.000 0.616 67 A CB -2.092 16.887 19.000 -0.036 0.000 0.874 67 A HN 0.414 nan 8.150 nan 0.000 0.455 68 T N -1.339 113.202 114.554 -0.023 0.000 2.908 68 T HA 0.170 4.520 4.350 0.000 0.000 0.325 68 T C 0.056 174.754 174.700 -0.004 0.000 1.092 68 T CA 0.636 62.725 62.100 -0.018 0.000 1.125 68 T CB 0.568 69.419 68.868 -0.028 0.000 1.016 68 T HN 0.333 nan 8.240 nan 0.000 0.550 69 E N 0.762 120.961 120.200 -0.001 0.000 2.368 69 E HA 0.193 4.543 4.350 0.000 0.000 0.283 69 E C 0.308 176.938 176.600 0.049 0.000 1.476 69 E CA -0.237 56.173 56.400 0.017 0.000 1.786 69 E CB -0.090 29.610 29.700 0.000 0.000 1.518 69 E HN 0.544 nan 8.360 nan 0.000 0.456 70 R N 0.040 120.567 120.500 0.045 0.000 2.474 70 R HA 0.452 4.792 4.340 0.000 0.000 0.295 70 R C -0.832 175.546 176.300 0.130 0.000 0.980 70 R CA -0.306 55.828 56.100 0.057 0.000 0.934 70 R CB 1.186 31.489 30.300 0.006 0.000 1.101 70 R HN 0.057 nan 8.270 nan 0.000 0.469 71 T N 2.002 116.682 114.554 0.210 0.000 2.824 71 T HA 0.338 4.688 4.350 0.000 0.000 0.282 71 T C -1.013 173.846 174.700 0.266 0.000 0.993 71 T CA -0.516 61.742 62.100 0.263 0.000 0.967 71 T CB 1.716 70.804 68.868 0.366 0.000 0.960 71 T HN 0.462 nan 8.240 nan 0.000 0.441 72 S N 2.705 118.523 115.700 0.196 0.000 2.519 72 S HA 0.510 4.981 4.470 0.000 0.000 0.309 72 S C -0.717 173.986 174.600 0.171 0.000 1.100 72 S CA -0.695 57.603 58.200 0.164 0.000 1.059 72 S CB 0.791 64.043 63.200 0.087 0.000 1.008 72 S HN 0.580 nan 8.310 nan 0.000 0.478 73 L N 5.713 127.051 121.223 0.191 0.000 2.257 73 L HA 0.493 4.833 4.340 0.000 0.000 0.290 73 L C -0.789 176.196 176.870 0.192 0.000 1.044 73 L CA -0.489 54.446 54.840 0.159 0.000 0.810 73 L CB 0.341 42.458 42.059 0.096 0.000 1.193 73 L HN 0.575 nan 8.230 nan 0.000 0.425 74 L N 4.704 126.044 121.223 0.195 0.000 2.469 74 L HA 0.453 4.793 4.340 0.000 0.000 0.253 74 L C -0.263 176.746 176.870 0.232 0.000 1.143 74 L CA -1.004 53.943 54.840 0.178 0.000 0.804 74 L CB 1.164 43.302 42.059 0.132 0.000 1.214 74 L HN 0.248 nan 8.230 nan 0.000 0.476 75 V N 0.396 120.390 119.914 0.134 0.000 2.350 75 V HA 0.284 4.404 4.120 0.000 0.000 0.276 75 V C -2.046 174.069 176.094 0.034 0.000 1.028 75 V CA -1.535 60.799 62.300 0.057 0.000 0.860 75 V CB 0.692 32.526 31.823 0.019 0.000 0.990 75 V HN 0.614 nan 8.190 nan 0.000 0.453 76 P HA 0.398 nan 4.420 nan 0.000 0.269 76 P C 0.083 177.387 177.300 0.006 0.000 1.209 76 P CA 0.357 63.470 63.100 0.023 0.000 0.776 76 P CB 0.435 32.140 31.700 0.008 0.000 0.876 94 E N 0.354 120.570 120.200 0.027 0.000 2.416 94 E HA 0.220 4.570 4.350 0.000 0.000 0.280 94 E C -1.379 175.316 176.600 0.159 0.000 1.055 94 E CA -0.527 55.923 56.400 0.084 0.000 0.825 94 E CB 2.524 32.269 29.700 0.076 0.000 1.312 94 E HN 0.047 nan 8.360 nan 0.000 0.452 95 E N 1.849 122.109 120.200 0.100 0.000 2.227 95 E HA 0.223 4.573 4.350 0.000 0.000 0.282 95 E C -1.143 175.490 176.600 0.054 0.000 1.015 95 E CA -0.396 56.064 56.400 0.101 0.000 0.823 95 E CB 0.786 30.522 29.700 0.061 0.000 1.081 95 E HN 0.158 nan 8.360 nan 0.000 0.396 96 K N 2.170 122.607 120.400 0.062 0.000 2.397 96 K HA 0.389 4.709 4.320 0.000 0.000 0.253 96 K C -0.838 175.690 176.600 -0.119 0.000 0.932 96 K CA -0.751 55.495 56.287 -0.069 0.000 0.795 96 K CB 2.159 34.655 32.500 -0.006 0.000 1.159 96 K HN 0.248 nan 8.250 nan 0.000 0.424 97 S N 1.796 117.310 115.700 -0.310 0.000 2.565 97 S HA 0.754 5.224 4.470 0.000 0.000 0.290 97 S C -0.965 173.288 174.600 -0.578 0.000 1.150 97 S CA -0.516 57.534 58.200 -0.250 0.000 1.058 97 S CB 0.401 63.500 63.200 -0.167 0.000 1.032 97 S HN 0.386 nan 8.310 nan 0.000 0.510 98 F N 0.215 120.101 119.950 -0.106 0.000 2.626 98 F HA 0.476 5.003 4.527 0.000 0.000 0.311 98 F C 0.159 175.715 175.800 -0.407 0.000 1.088 98 F CA -0.743 57.080 58.000 -0.295 0.000 0.949 98 F CB 2.172 40.981 39.000 -0.318 0.000 1.322 98 F HN 0.304 nan 8.300 nan 0.000 0.461 99 T N 1.849 116.143 114.554 -0.433 0.000 2.841 99 T HA 0.734 5.084 4.350 0.000 0.000 0.283 99 T C -1.196 173.092 174.700 -0.687 0.000 1.000 99 T CA -0.546 61.326 62.100 -0.380 0.000 0.977 99 T CB 1.140 69.884 68.868 -0.207 0.000 0.979 99 T HN 0.247 nan 8.240 nan 0.000 0.446 100 F N 0.154 120.107 119.950 0.006 0.000 2.664 100 F HA 0.407 4.934 4.527 0.000 0.000 0.329 100 F C 1.243 177.002 175.800 -0.069 0.000 1.090 100 F CA -1.286 56.694 58.000 -0.034 0.000 0.978 100 F CB 1.001 39.963 39.000 -0.063 0.000 1.378 100 F HN 0.414 nan 8.300 nan 0.000 0.495 101 D N 0.151 120.644 120.400 0.155 0.000 2.117 101 D HA -0.066 4.574 4.640 0.000 0.000 0.197 101 D C 0.092 176.353 176.300 -0.065 0.000 0.987 101 D CA 1.641 55.656 54.000 0.026 0.000 0.829 101 D CB 0.196 41.005 40.800 0.015 0.000 0.961 101 D HN 0.284 nan 8.370 nan 0.000 0.460 102 K N -0.194 120.110 120.400 -0.160 0.000 2.498 102 K HA 0.409 4.729 4.320 0.000 0.000 0.254 102 K C -1.186 175.190 176.600 -0.375 0.000 0.933 102 K CA -0.469 55.578 56.287 -0.400 0.000 0.806 102 K CB 2.751 34.707 32.500 -0.906 0.000 1.301 102 K HN -0.265 nan 8.250 nan 0.000 0.432 103 S N 2.175 117.720 115.700 -0.259 0.000 2.520 103 S HA 0.414 4.884 4.470 0.000 0.000 0.324 103 S C -0.925 173.634 174.600 -0.067 0.000 1.069 103 S CA -0.629 57.524 58.200 -0.078 0.000 1.121 103 S CB -0.096 63.180 63.200 0.127 0.000 0.971 103 S HN 0.279 nan 8.310 nan 0.000 0.463 104 F N 3.283 123.276 119.950 0.072 0.000 2.421 104 F HA 0.231 4.758 4.527 0.000 0.000 0.358 104 F C 0.345 176.192 175.800 0.077 0.000 1.115 104 F CA -1.130 56.906 58.000 0.061 0.000 1.160 104 F CB 0.518 39.498 39.000 -0.034 0.000 1.123 104 F HN 0.616 nan 8.300 nan 0.000 0.508 105 W N 5.059 126.404 121.300 0.075 0.000 2.360 105 W HA 0.256 4.916 4.660 0.000 0.000 0.344 105 W C -0.565 175.780 176.519 -0.291 0.000 1.025 105 W CA -0.223 57.061 57.345 -0.101 0.000 1.480 105 W CB 1.172 30.469 29.460 -0.272 0.000 1.350 105 W HN 0.339 nan 8.180 nan 0.000 0.382 106 S N 3.303 118.638 115.700 -0.608 0.000 2.588 106 S HA -0.055 4.415 4.470 0.000 0.000 0.245 106 S C 0.677 174.918 174.600 -0.598 0.000 1.021 106 S CA -0.214 57.515 58.200 -0.785 0.000 1.006 106 S CB -0.185 62.733 63.200 -0.469 0.000 0.830 106 S HN 0.669 nan 8.310 nan 0.000 0.468 107 H N 1.911 120.321 119.070 -1.100 0.000 2.486 107 H HA 0.317 4.873 4.556 0.000 0.000 0.287 107 H C 0.591 175.614 175.328 -0.509 0.000 1.010 107 H CA 0.784 56.266 56.048 -0.943 0.000 1.324 107 H CB 0.346 29.212 29.762 -1.494 0.000 1.446 107 H HN 0.286 nan 8.280 nan 0.000 0.537 108 N N -0.307 118.165 118.700 -0.380 0.000 2.519 108 N HA 0.048 4.788 4.740 0.000 0.000 0.286 108 N C -0.034 175.519 175.510 0.071 0.000 1.079 108 N CA 0.130 53.136 53.050 -0.073 0.000 0.878 108 N CB 1.668 40.218 38.487 0.105 0.000 1.375 108 N HN 0.132 nan 8.380 nan 0.000 0.514 109 T N 2.292 116.685 114.554 -0.268 0.000 2.592 109 T HA -0.272 4.078 4.350 0.000 0.000 0.267 109 T C 1.794 176.307 174.700 -0.311 0.000 1.060 109 T CA 2.736 64.440 62.100 -0.661 0.000 1.167 109 T CB -0.313 68.288 68.868 -0.446 0.000 0.863 109 T HN 0.803 nan 8.240 nan 0.000 0.431 110 E N 1.447 121.589 120.200 -0.097 0.000 2.516 110 E HA 0.010 4.360 4.350 0.000 0.000 0.199 110 E C 0.593 177.249 176.600 0.094 0.000 1.069 110 E CA 0.352 56.747 56.400 -0.008 0.000 0.876 110 E CB -0.401 29.303 29.700 0.008 0.000 0.843 110 E HN 0.479 nan 8.360 nan 0.000 0.530 111 D N -0.566 119.952 120.400 0.197 0.000 2.339 111 D HA 0.380 5.020 4.640 0.000 0.000 0.245 111 D C 1.484 177.961 176.300 0.294 0.000 1.115 111 D CA 0.663 54.851 54.000 0.314 0.000 0.917 111 D CB 1.369 42.494 40.800 0.542 0.000 1.192 111 D HN 0.357 nan 8.370 nan 0.000 0.428 112 E N 1.308 121.685 120.200 0.296 0.000 2.208 112 E HA -0.153 4.197 4.350 0.000 0.000 0.193 112 E C 1.197 177.960 176.600 0.271 0.000 0.988 112 E CA 1.108 57.638 56.400 0.217 0.000 0.828 112 E CB -0.672 29.108 29.700 0.134 0.000 0.763 112 E HN 0.628 nan 8.360 nan 0.000 0.478 113 H N -2.202 116.951 119.070 0.138 0.000 2.503 113 H HA 0.272 4.828 4.556 0.000 0.000 0.296 113 H C -0.416 175.105 175.328 0.322 0.000 1.097 113 H CA -1.137 54.999 56.048 0.146 0.000 1.055 113 H CB -1.791 27.997 29.762 0.044 0.000 1.580 113 H HN 0.385 nan 8.280 nan 0.000 0.546 114 Y N 2.159 122.520 120.300 0.102 0.000 2.497 114 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 114 Y C -0.261 175.695 175.900 0.093 0.000 1.199 114 Y CA -0.253 57.911 58.100 0.107 0.000 1.425 114 Y CB 0.682 39.182 38.460 0.067 0.000 1.291 114 Y HN 0.399 nan 8.280 nan 0.000 0.562 115 A N 5.800 128.278 122.820 -0.570 0.000 2.322 115 A HA 0.427 4.747 4.320 0.000 0.000 0.327 115 A C 0.005 177.399 177.584 -0.318 0.000 1.394 115 A CA -0.294 51.642 52.037 -0.169 0.000 0.921 115 A CB -0.551 18.499 19.000 0.084 0.000 1.153 115 A HN 0.826 nan 8.150 nan 0.000 0.523 116 T N 0.475 115.069 114.554 0.067 0.000 2.813 116 T HA 0.143 4.493 4.350 0.000 0.000 0.297 116 T C 1.061 175.770 174.700 0.016 0.000 1.036 116 T CA -0.429 61.764 62.100 0.156 0.000 1.044 116 T CB 0.582 69.581 68.868 0.218 0.000 0.993 116 T HN 0.591 nan 8.240 nan 0.000 0.535 117 Q N 0.465 120.277 119.800 0.020 0.000 2.112 117 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 117 Q C 2.264 178.234 176.000 -0.050 0.000 0.987 117 Q CA 2.318 58.076 55.803 -0.074 0.000 0.858 117 Q CB -0.407 28.259 28.738 -0.120 0.000 0.905 117 Q HN 1.010 nan 8.270 nan 0.000 0.420 118 E N 0.119 120.326 120.200 0.013 0.000 2.110 118 E HA -0.222 4.128 4.350 0.000 0.000 0.193 118 E C 1.965 178.621 176.600 0.092 0.000 0.988 118 E CA 1.210 57.640 56.400 0.049 0.000 0.804 118 E CB -0.279 29.456 29.700 0.057 0.000 0.745 118 E HN 0.482 nan 8.360 nan 0.000 0.458 119 H N -0.133 118.929 119.070 -0.015 0.000 2.470 119 H HA -0.019 4.537 4.556 0.000 0.000 0.289 119 H C 1.850 177.108 175.328 -0.117 0.000 1.033 119 H CA 1.276 57.318 56.048 -0.011 0.000 1.331 119 H CB 0.430 30.204 29.762 0.020 0.000 1.414 119 H HN 0.180 nan 8.280 nan 0.000 0.545 120 V N 0.824 120.461 119.914 -0.460 0.000 2.307 120 V HA -0.271 3.849 4.120 0.000 0.000 0.245 120 V C 2.301 178.177 176.094 -0.364 0.000 1.045 120 V CA 1.986 63.826 62.300 -0.768 0.000 1.024 120 V CB -1.092 30.285 31.823 -0.744 0.000 0.651 120 V HN 0.417 nan 8.190 nan 0.000 0.449 121 Y N 1.578 121.725 120.300 -0.255 0.000 2.053 121 Y HA -0.303 4.247 4.550 0.000 0.000 0.277 121 Y C 2.445 178.289 175.900 -0.093 0.000 1.159 121 Y CA 2.244 60.260 58.100 -0.141 0.000 1.125 121 Y CB -0.434 37.972 38.460 -0.091 0.000 0.969 121 Y HN 0.297 nan 8.280 nan 0.000 0.492 122 D N -0.614 119.842 120.400 0.093 0.000 2.228 122 D HA -0.165 4.476 4.640 0.000 0.000 0.203 122 D C 2.103 178.372 176.300 -0.052 0.000 0.988 122 D CA 1.490 55.529 54.000 0.064 0.000 0.864 122 D CB -0.153 40.726 40.800 0.133 0.000 0.928 122 D HN 0.368 nan 8.370 nan 0.000 0.469 123 S N -0.046 115.579 115.700 -0.124 0.000 2.288 123 S HA 0.049 4.519 4.470 0.000 0.000 0.191 123 S C 1.982 176.532 174.600 -0.083 0.000 1.028 123 S CA -0.187 57.984 58.200 -0.048 0.000 1.030 123 S CB -0.524 62.719 63.200 0.071 0.000 0.932 123 S HN 0.144 nan 8.310 nan 0.000 0.463 124 L N 1.269 122.429 121.223 -0.105 0.000 1.933 124 L HA -0.142 4.198 4.340 0.000 0.000 0.220 124 L C 2.689 179.338 176.870 -0.369 0.000 1.078 124 L CA 1.891 56.586 54.840 -0.242 0.000 0.773 124 L CB -1.329 40.571 42.059 -0.266 0.000 0.890 124 L HN 0.568 nan 8.230 nan 0.000 0.434 125 G N -1.144 107.315 108.800 -0.568 0.000 2.556 125 G HA2 -0.367 3.593 3.960 0.000 0.000 0.220 125 G HA3 -0.367 3.593 3.960 0.000 0.000 0.220 125 G C 1.437 175.848 174.900 -0.815 0.000 1.156 125 G CA 1.202 45.789 45.100 -0.855 0.000 0.766 125 G HN 0.535 nan 8.290 nan 0.000 0.583 126 E N -0.110 119.532 120.200 -0.930 0.000 2.028 126 E HA -0.103 4.247 4.350 0.000 0.000 0.190 126 E C 2.353 178.928 176.600 -0.041 0.000 0.984 126 E CA 0.816 57.014 56.400 -0.335 0.000 0.800 126 E CB -0.231 29.409 29.700 -0.102 0.000 0.758 126 E HN 0.568 nan 8.360 nan 0.000 0.448 127 E N -0.281 119.920 120.200 0.001 0.000 2.086 127 E HA -0.228 4.122 4.350 0.000 0.000 0.200 127 E C 1.934 178.720 176.600 0.309 0.000 1.012 127 E CA 1.281 57.755 56.400 0.124 0.000 0.812 127 E CB -0.158 29.647 29.700 0.174 0.000 0.743 127 E HN 0.205 nan 8.360 nan 0.000 0.453 128 F N 0.946 120.961 119.950 0.108 0.000 2.171 128 F HA -0.172 4.356 4.527 0.000 0.000 0.300 128 F C 2.339 178.268 175.800 0.215 0.000 1.090 128 F CA 0.802 58.934 58.000 0.219 0.000 1.293 128 F CB -0.523 38.524 39.000 0.079 0.000 1.013 128 F HN 0.131 nan 8.300 nan 0.000 0.486 129 L N -0.217 121.195 121.223 0.314 0.000 2.083 129 L HA -0.239 4.102 4.340 0.000 0.000 0.209 129 L C 1.892 178.953 176.870 0.318 0.000 1.083 129 L CA 1.704 56.731 54.840 0.311 0.000 0.752 129 L CB -0.645 41.587 42.059 0.289 0.000 0.899 129 L HN 0.079 nan 8.230 nan 0.000 0.433 130 D N -0.754 119.741 120.400 0.158 0.000 2.106 130 D HA -0.241 4.399 4.640 0.000 0.000 0.191 130 D C 1.905 178.267 176.300 0.103 0.000 0.997 130 D CA 1.583 55.614 54.000 0.052 0.000 0.834 130 D CB -0.446 40.292 40.800 -0.103 0.000 0.956 130 D HN 0.473 nan 8.370 nan 0.000 0.448 131 H N 0.425 119.581 119.070 0.143 0.000 2.353 131 H HA -0.074 4.482 4.556 0.000 0.000 0.298 131 H C 1.923 177.361 175.328 0.184 0.000 1.103 131 H CA 1.687 57.839 56.048 0.173 0.000 1.293 131 H CB -0.211 29.542 29.762 -0.015 0.000 1.372 131 H HN 0.188 nan 8.280 nan 0.000 0.501 132 N N -0.304 118.567 118.700 0.286 0.000 2.061 132 N HA -0.181 4.559 4.740 0.000 0.000 0.193 132 N C 1.310 176.862 175.510 0.069 0.000 1.030 132 N CA 1.389 54.534 53.050 0.159 0.000 0.856 132 N CB -0.223 38.358 38.487 0.156 0.000 1.023 132 N HN 0.154 nan 8.380 nan 0.000 0.424 133 F N 1.452 121.426 119.950 0.040 0.000 2.102 133 F HA -0.095 4.432 4.527 0.000 0.000 0.298 133 F C 2.247 178.033 175.800 -0.022 0.000 1.105 133 F CA 1.140 59.153 58.000 0.021 0.000 1.239 133 F CB -0.359 38.653 39.000 0.020 0.000 0.991 133 F HN 0.042 nan 8.300 nan 0.000 0.474 134 E N -0.627 119.661 120.200 0.147 0.000 2.284 134 E HA -0.180 4.170 4.350 0.000 0.000 0.200 134 E C 1.719 178.195 176.600 -0.206 0.000 1.008 134 E CA 0.979 57.378 56.400 -0.003 0.000 0.829 134 E CB -0.479 29.266 29.700 0.076 0.000 0.744 134 E HN 0.587 nan 8.360 nan 0.000 0.491 135 G N -0.780 107.901 108.800 -0.199 0.000 2.192 135 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 135 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 135 G C -0.403 174.250 174.900 -0.411 0.000 0.999 135 G CA -0.339 44.571 45.100 -0.317 0.000 0.659 135 G HN 0.116 nan 8.290 nan 0.000 0.503 136 Y N 1.874 122.108 120.300 -0.110 0.000 2.352 136 Y HA 0.616 5.166 4.550 0.000 0.000 0.326 136 Y C 1.061 176.856 175.900 -0.175 0.000 1.166 136 Y CA -1.005 56.985 58.100 -0.183 0.000 1.182 136 Y CB 0.688 39.077 38.460 -0.118 0.000 1.216 136 Y HN 0.155 nan 8.280 nan 0.000 0.474 137 H N 1.171 120.320 119.070 0.133 0.000 2.803 137 H HA 0.126 4.682 4.556 0.001 0.000 0.330 137 H C -0.010 175.347 175.328 0.048 0.000 1.057 137 H CA 0.128 56.213 56.048 0.062 0.000 1.458 137 H CB 0.957 30.739 29.762 0.033 0.000 1.470 137 H HN 0.533 nan 8.280 nan 0.000 0.560 138 T N 2.041 116.709 114.554 0.190 0.000 2.929 138 T HA 0.413 4.763 4.350 0.000 0.000 0.284 138 T C -0.618 174.209 174.700 0.212 0.000 1.014 138 T CA -0.425 61.760 62.100 0.141 0.000 1.051 138 T CB 0.723 69.701 68.868 0.184 0.000 1.028 138 T HN 0.766 nan 8.240 nan 0.000 0.485 139 C N 5.224 124.694 119.300 0.283 0.000 2.832 139 C HA 0.648 5.108 4.460 0.000 0.000 0.383 139 C C -1.537 173.651 174.990 0.331 0.000 1.046 139 C CA -0.811 58.379 59.018 0.287 0.000 1.242 139 C CB -0.881 27.001 27.740 0.238 0.000 1.693 139 C HN 0.854 nan 8.230 nan 0.000 0.497 140 I N 6.591 127.306 120.570 0.241 0.000 2.406 140 I HA 0.590 4.760 4.170 0.000 0.000 0.290 140 I C -0.333 175.875 176.117 0.152 0.000 0.999 140 I CA -0.385 60.962 61.300 0.078 0.000 1.124 140 I CB 1.223 39.186 38.000 -0.062 0.000 1.289 140 I HN 0.672 nan 8.210 nan 0.000 0.441 141 F N 4.266 124.243 119.950 0.045 0.000 2.520 141 F HA 0.915 5.442 4.527 0.000 0.000 0.322 141 F C -0.276 175.563 175.800 0.064 0.000 1.103 141 F CA -1.115 56.922 58.000 0.062 0.000 0.926 141 F CB 1.243 40.291 39.000 0.079 0.000 1.154 141 F HN 0.400 nan 8.300 nan 0.000 0.453 142 A N 3.571 126.519 122.820 0.213 0.000 2.289 142 A HA 0.605 4.925 4.320 0.000 0.000 0.298 142 A C -1.850 175.903 177.584 0.283 0.000 1.208 142 A CA -0.482 51.639 52.037 0.141 0.000 0.845 142 A CB 0.147 19.200 19.000 0.088 0.000 1.125 142 A HN 0.896 nan 8.150 nan 0.000 0.517 143 Y N 1.413 121.780 120.300 0.112 0.000 2.512 143 Y HA 0.647 5.197 4.550 0.000 0.000 0.348 143 Y C 0.192 176.134 175.900 0.070 0.000 0.990 143 Y CA 0.212 58.403 58.100 0.151 0.000 1.033 143 Y CB 2.097 40.696 38.460 0.232 0.000 1.259 143 Y HN 1.456 nan 8.280 nan 0.000 0.461 144 G N 3.841 112.477 108.800 -0.274 0.000 2.353 144 G HA2 0.191 4.151 3.960 0.000 0.000 0.308 144 G HA3 0.191 4.151 3.960 0.000 0.000 0.308 144 G C -1.779 173.028 174.900 -0.155 0.000 1.418 144 G CA -0.692 44.375 45.100 -0.056 0.000 0.966 144 G HN 0.889 nan 8.290 nan 0.000 0.638 145 Q N -0.584 119.183 119.800 -0.055 0.000 2.651 145 Q HA 0.489 4.830 4.340 0.000 0.000 0.224 145 Q C 0.007 175.979 176.000 -0.047 0.000 1.094 145 Q CA 0.204 55.976 55.803 -0.050 0.000 1.018 145 Q CB 0.146 28.879 28.738 -0.008 0.000 1.292 145 Q HN 0.389 nan 8.270 nan 0.000 0.588 146 T N 0.474 115.007 114.554 -0.036 0.000 2.916 146 T HA 0.351 4.701 4.350 0.000 0.000 0.303 146 T C 0.978 175.671 174.700 -0.011 0.000 1.025 146 T CA 0.836 62.922 62.100 -0.025 0.000 1.142 146 T CB 0.272 69.129 68.868 -0.017 0.000 0.947 146 T HN 0.917 nan 8.240 nan 0.000 0.544 147 G N 2.215 111.010 108.800 -0.007 0.000 2.179 147 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 147 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 147 G C 1.146 176.040 174.900 -0.010 0.000 0.977 147 G CA 0.727 45.824 45.100 -0.004 0.000 0.641 147 G HN 0.955 nan 8.290 nan 0.000 0.533 148 S N -0.788 114.905 115.700 -0.012 0.000 2.489 148 S HA 0.416 4.886 4.470 0.000 0.000 0.228 148 S C 2.006 176.592 174.600 -0.022 0.000 0.995 148 S CA 1.373 59.562 58.200 -0.017 0.000 0.934 148 S CB 0.323 63.516 63.200 -0.012 0.000 0.771 148 S HN 2.334 nan 8.310 nan 0.000 0.522 149 G N 1.084 109.882 108.800 -0.004 0.000 2.151 149 G HA2 -0.171 3.789 3.960 0.000 0.000 0.140 149 G HA3 -0.171 3.789 3.960 0.000 0.000 0.140 149 G C 0.607 175.550 174.900 0.072 0.000 1.020 149 G CA 0.087 45.202 45.100 0.025 0.000 0.688 149 G HN 0.425 nan 8.290 nan 0.000 0.500 150 K N 0.667 121.094 120.400 0.045 0.000 1.991 150 K HA -0.087 4.233 4.320 0.000 0.000 0.212 150 K C 2.599 179.234 176.600 0.059 0.000 1.049 150 K CA 1.903 58.219 56.287 0.048 0.000 0.932 150 K CB -0.300 32.221 32.500 0.035 0.000 0.717 150 K HN 0.303 nan 8.250 nan 0.000 0.441 151 S N 0.434 116.172 115.700 0.063 0.000 2.368 151 S HA -0.174 4.296 4.470 0.000 0.000 0.225 151 S C 1.825 176.465 174.600 0.066 0.000 1.030 151 S CA 1.145 59.378 58.200 0.056 0.000 0.999 151 S CB -0.419 62.813 63.200 0.054 0.000 0.844 151 S HN 0.328 nan 8.310 nan 0.000 0.459 152 Y N 2.533 122.817 120.300 -0.027 0.000 2.181 152 Y HA -0.197 4.354 4.550 0.000 0.000 0.288 152 Y C 2.614 178.486 175.900 -0.048 0.000 1.146 152 Y CA 1.807 59.885 58.100 -0.036 0.000 1.164 152 Y CB -0.908 37.529 38.460 -0.038 0.000 0.982 152 Y HN 0.139 nan 8.280 nan 0.000 0.515 153 T N 0.879 115.493 114.554 0.100 0.000 2.622 153 T HA -0.204 4.146 4.350 0.000 0.000 0.266 153 T C 1.877 176.520 174.700 -0.095 0.000 1.047 153 T CA 2.023 64.109 62.100 -0.024 0.000 1.159 153 T CB -0.271 68.604 68.868 0.011 0.000 0.863 153 T HN 0.249 nan 8.240 nan 0.000 0.422 154 M N -0.492 119.078 119.600 -0.049 0.000 2.159 154 M HA 0.060 4.541 4.480 0.000 0.000 0.263 154 M C 2.092 178.331 176.300 -0.103 0.000 1.063 154 M CA 1.596 56.864 55.300 -0.053 0.000 1.110 154 M CB -0.767 31.826 32.600 -0.010 0.000 1.374 154 M HN 0.321 nan 8.290 nan 0.000 0.411 155 M N -1.528 117.998 119.600 -0.123 0.000 2.741 155 M HA 0.448 4.928 4.480 0.000 0.000 0.211 155 M C 0.595 176.785 176.300 -0.185 0.000 1.811 155 M CA 1.501 56.715 55.300 -0.144 0.000 1.185 155 M CB 0.430 32.974 32.600 -0.094 0.000 1.320 155 M HN 0.328 nan 8.290 nan 0.000 0.583 156 G N 0.070 108.743 108.800 -0.211 0.000 2.685 156 G HA2 -0.137 3.823 3.960 0.000 0.000 0.387 156 G HA3 -0.137 3.823 3.960 0.000 0.000 0.387 156 G C -0.511 174.289 174.900 -0.167 0.000 1.324 156 G CA -0.397 44.499 45.100 -0.340 0.000 0.878 156 G HN 0.556 nan 8.290 nan 0.000 0.527 157 T N 2.683 117.150 114.554 -0.145 0.000 2.828 157 T HA 0.491 4.841 4.350 0.000 0.000 0.290 157 T C -0.557 174.106 174.700 -0.062 0.000 1.019 157 T CA -0.117 61.960 62.100 -0.039 0.000 1.031 157 T CB 1.133 70.013 68.868 0.021 0.000 1.001 157 T HN 0.451 nan 8.240 nan 0.000 0.531 158 P HA -0.204 nan 4.420 nan 0.000 0.221 158 P C 0.782 178.056 177.300 -0.044 0.000 1.160 158 P CA 1.673 64.751 63.100 -0.038 0.000 0.933 158 P CB 0.053 31.740 31.700 -0.023 0.000 0.793 159 D N -3.573 116.808 120.400 -0.032 0.000 2.431 159 D HA 0.020 4.660 4.640 0.000 0.000 0.213 159 D C 0.617 176.897 176.300 -0.032 0.000 1.130 159 D CA 0.195 54.176 54.000 -0.031 0.000 0.834 159 D CB -0.486 40.303 40.800 -0.018 0.000 0.985 159 D HN 0.036 nan 8.370 nan 0.000 0.504 160 Q N 1.679 121.450 119.800 -0.048 0.000 2.647 160 Q HA 0.280 4.620 4.340 0.000 0.000 0.400 160 Q C -2.531 173.342 176.000 -0.210 0.000 0.959 160 Q CA -1.796 53.954 55.803 -0.088 0.000 1.079 160 Q CB 1.429 30.162 28.738 -0.008 0.000 1.351 160 Q HN 0.306 nan 8.270 nan 0.000 0.411 161 P HA 0.109 nan 4.420 nan 0.000 0.271 161 P C 0.245 177.407 177.300 -0.229 0.000 1.216 161 P CA 0.267 63.253 63.100 -0.190 0.000 0.776 161 P CB 1.405 33.023 31.700 -0.137 0.000 0.881 162 G N 1.723 110.376 108.800 -0.245 0.000 2.642 162 G HA2 0.276 4.237 3.960 0.000 0.000 0.291 162 G HA3 0.276 4.237 3.960 0.000 0.000 0.291 162 G C 0.789 175.618 174.900 -0.118 0.000 1.345 162 G CA -0.721 44.244 45.100 -0.224 0.000 1.043 162 G HN 0.336 nan 8.290 nan 0.000 0.528 163 L N -0.470 120.716 121.223 -0.062 0.000 2.095 163 L HA -0.260 4.080 4.340 0.000 0.000 0.229 163 L C 2.808 179.713 176.870 0.058 0.000 1.097 163 L CA 1.741 56.611 54.840 0.050 0.000 0.813 163 L CB -0.829 41.234 42.059 0.007 0.000 0.907 163 L HN 0.587 nan 8.230 nan 0.000 0.445 164 I N -0.672 119.870 120.570 -0.047 0.000 2.094 164 I HA -0.200 3.970 4.170 0.000 0.000 0.234 164 I C -0.423 175.653 176.117 -0.068 0.000 1.063 164 I CA 1.587 62.835 61.300 -0.087 0.000 1.328 164 I CB -1.471 36.335 38.000 -0.323 0.000 1.058 164 I HN 0.231 nan 8.210 nan 0.000 0.400 165 P HA -0.211 nan 4.420 nan 0.000 0.216 165 P C 1.344 178.594 177.300 -0.083 0.000 1.153 165 P CA 1.650 64.697 63.100 -0.087 0.000 0.858 165 P CB -0.308 31.326 31.700 -0.109 0.000 0.789 166 R N -0.457 119.951 120.500 -0.155 0.000 2.133 166 R HA -0.140 4.200 4.340 0.000 0.000 0.245 166 R C 2.369 178.460 176.300 -0.349 0.000 1.137 166 R CA 2.055 57.933 56.100 -0.370 0.000 0.947 166 R CB -2.165 27.825 30.300 -0.517 0.000 0.865 166 R HN 0.261 nan 8.270 nan 0.000 0.437 167 T N 1.184 115.740 114.554 0.004 0.000 2.607 167 T HA -0.205 4.145 4.350 0.000 0.000 0.267 167 T C 2.193 176.996 174.700 0.170 0.000 1.049 167 T CA 1.806 64.056 62.100 0.249 0.000 1.162 167 T CB -0.500 68.560 68.868 0.320 0.000 0.863 167 T HN 0.358 nan 8.240 nan 0.000 0.424 168 C N 1.220 120.623 119.300 0.172 0.000 2.376 168 C HA -0.124 4.336 4.460 0.000 0.000 0.275 168 C C 2.744 177.892 174.990 0.263 0.000 1.200 168 C CA 1.006 60.176 59.018 0.253 0.000 1.756 168 C CB -1.169 26.723 27.740 0.254 0.000 2.050 168 C HN 0.686 nan 8.230 nan 0.000 0.460 169 E N 0.817 121.089 120.200 0.120 0.000 2.049 169 E HA -0.305 4.045 4.350 0.000 0.000 0.198 169 E C 1.782 178.432 176.600 0.083 0.000 1.007 169 E CA 2.014 58.464 56.400 0.083 0.000 0.809 169 E CB -0.373 29.307 29.700 -0.033 0.000 0.749 169 E HN 0.549 nan 8.360 nan 0.000 0.450 170 D N 0.277 120.680 120.400 0.004 0.000 2.127 170 D HA -0.220 4.420 4.640 0.000 0.000 0.190 170 D C 2.140 178.485 176.300 0.074 0.000 1.000 170 D CA 1.390 55.402 54.000 0.021 0.000 0.839 170 D CB -0.496 40.347 40.800 0.072 0.000 0.955 170 D HN 0.243 nan 8.370 nan 0.000 0.446 171 L N 0.015 121.317 121.223 0.133 0.000 1.963 171 L HA -0.205 4.135 4.340 0.000 0.000 0.220 171 L C 2.379 179.258 176.870 0.016 0.000 1.076 171 L CA 1.954 56.865 54.840 0.118 0.000 0.772 171 L CB -1.597 40.472 42.059 0.018 0.000 0.892 171 L HN 0.107 nan 8.230 nan 0.000 0.435 172 F N -0.240 119.752 119.950 0.070 0.000 2.171 172 F HA -0.208 4.319 4.527 0.000 0.000 0.300 172 F C 2.665 178.463 175.800 -0.004 0.000 1.090 172 F CA 1.625 59.643 58.000 0.031 0.000 1.293 172 F CB -0.430 38.588 39.000 0.031 0.000 1.013 172 F HN 0.270 nan 8.300 nan 0.000 0.486 173 Q N -0.050 119.842 119.800 0.154 0.000 2.077 173 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 173 Q C 2.346 178.340 176.000 -0.011 0.000 0.989 173 Q CA 1.780 57.616 55.803 0.055 0.000 0.853 173 Q CB -0.205 28.546 28.738 0.020 0.000 0.907 173 Q HN 0.401 nan 8.270 nan 0.000 0.418 174 R N 0.202 120.662 120.500 -0.066 0.000 2.080 174 R HA -0.144 4.196 4.340 0.000 0.000 0.236 174 R C 2.365 178.569 176.300 -0.159 0.000 1.137 174 R CA 1.532 57.526 56.100 -0.177 0.000 0.943 174 R CB -0.578 29.466 30.300 -0.425 0.000 0.846 174 R HN 0.312 nan 8.270 nan 0.000 0.431 175 I N 0.981 121.450 120.570 -0.168 0.000 2.151 175 I HA -0.312 3.858 4.170 0.000 0.000 0.243 175 I C 2.729 178.774 176.117 -0.119 0.000 1.080 175 I CA 1.514 62.607 61.300 -0.345 0.000 1.339 175 I CB -0.680 37.130 38.000 -0.317 0.000 1.039 175 I HN 0.236 nan 8.210 nan 0.000 0.409 176 A N 0.387 123.207 122.820 0.000 0.000 1.877 176 A HA -0.198 4.122 4.320 0.000 0.000 0.216 176 A C 2.524 180.120 177.584 0.019 0.000 1.186 176 A CA 2.312 54.374 52.037 0.042 0.000 0.620 176 A CB -0.762 18.277 19.000 0.065 0.000 0.822 176 A HN 0.410 nan 8.150 nan 0.000 0.443 177 S N -0.092 115.605 115.700 -0.006 0.000 2.356 177 S HA -0.025 4.445 4.470 0.000 0.000 0.223 177 S C 2.332 176.937 174.600 0.009 0.000 1.032 177 S CA 1.159 59.356 58.200 -0.005 0.000 1.005 177 S CB -0.551 62.633 63.200 -0.027 0.000 0.867 177 S HN 0.817 nan 8.310 nan 0.000 0.449 178 A N 1.169 123.990 122.820 0.001 0.000 1.940 178 A HA -0.210 4.110 4.320 0.000 0.000 0.219 178 A C 2.025 179.678 177.584 0.115 0.000 1.176 178 A CA 1.763 53.838 52.037 0.063 0.000 0.631 178 A CB -0.781 18.276 19.000 0.095 0.000 0.814 178 A HN 0.415 nan 8.150 nan 0.000 0.446 179 Q N -0.210 119.656 119.800 0.110 0.000 2.389 179 Q HA -0.208 4.132 4.340 0.000 0.000 0.213 179 Q C 0.882 176.939 176.000 0.094 0.000 0.989 179 Q CA 1.975 57.856 55.803 0.130 0.000 0.891 179 Q CB -0.086 28.717 28.738 0.108 0.000 0.923 179 Q HN 0.904 nan 8.270 nan 0.000 0.455 180 D N -1.894 118.548 120.400 0.070 0.000 2.766 180 D HA -0.099 4.542 4.640 0.000 0.000 0.284 180 D C 0.881 177.209 176.300 0.046 0.000 1.050 180 D CA 0.686 54.717 54.000 0.053 0.000 0.945 180 D CB -1.041 39.782 40.800 0.039 0.000 1.272 180 D HN 0.510 nan 8.370 nan 0.000 0.482 181 E N 1.628 121.852 120.200 0.040 0.000 2.533 181 E HA -0.058 4.292 4.350 0.000 0.000 0.203 181 E C -0.452 176.169 176.600 0.035 0.000 1.101 181 E CA 0.674 57.092 56.400 0.030 0.000 0.894 181 E CB -0.632 29.079 29.700 0.018 0.000 0.843 181 E HN 0.240 nan 8.360 nan 0.000 0.552 182 T N -2.213 112.373 114.554 0.053 0.000 3.917 182 T HA 0.088 4.439 4.350 0.000 0.000 0.205 182 T C -2.316 172.428 174.700 0.073 0.000 0.545 182 T CA -0.968 61.162 62.100 0.050 0.000 0.920 182 T CB 0.785 69.673 68.868 0.033 0.000 1.300 182 T HN -0.146 nan 8.240 nan 0.000 0.505 183 P HA -0.102 nan 4.420 nan 0.000 0.222 183 P C 1.715 179.058 177.300 0.072 0.000 1.147 183 P CA 1.512 64.656 63.100 0.072 0.000 0.790 183 P CB -0.366 31.370 31.700 0.060 0.000 0.780 184 N N 0.761 119.510 118.700 0.081 0.000 2.322 184 N HA -0.117 4.623 4.740 0.000 0.000 0.189 184 N C 1.071 176.658 175.510 0.128 0.000 1.012 184 N CA 1.032 54.166 53.050 0.140 0.000 0.880 184 N CB -0.635 37.965 38.487 0.188 0.000 0.967 184 N HN 0.198 nan 8.380 nan 0.000 0.439 185 I N 0.424 121.016 120.570 0.037 0.000 2.474 185 I HA 0.401 4.571 4.170 0.000 0.000 0.294 185 I C -0.434 175.591 176.117 -0.155 0.000 1.005 185 I CA -0.723 60.526 61.300 -0.086 0.000 1.113 185 I CB 1.954 39.858 38.000 -0.159 0.000 1.289 185 I HN 0.325 nan 8.210 nan 0.000 0.436 186 S N 5.042 120.577 115.700 -0.275 0.000 2.542 186 S HA 0.734 5.205 4.470 0.000 0.000 0.293 186 S C -1.145 173.202 174.600 -0.421 0.000 1.089 186 S CA -0.655 57.410 58.200 -0.225 0.000 0.961 186 S CB 1.808 64.977 63.200 -0.053 0.000 1.062 186 S HN 0.422 nan 8.310 nan 0.000 0.483 187 Y N 0.948 121.250 120.300 0.004 0.000 2.654 187 Y HA 0.725 5.276 4.550 0.000 0.000 0.327 187 Y C 0.719 176.602 175.900 -0.029 0.000 1.122 187 Y CA -0.971 57.109 58.100 -0.034 0.000 1.227 187 Y CB 1.233 39.670 38.460 -0.039 0.000 1.370 187 Y HN 0.809 nan 8.280 nan 0.000 0.528 188 N N 0.088 118.865 118.700 0.127 0.000 4.190 188 N HA 0.152 4.893 4.740 0.000 0.000 0.184 188 N C -2.452 173.062 175.510 0.006 0.000 1.230 188 N CA 0.011 53.093 53.050 0.053 0.000 0.927 188 N CB 0.888 39.382 38.487 0.012 0.000 1.653 188 N HN 0.386 nan 8.380 nan 0.000 0.832 189 V N 3.481 123.409 119.914 0.023 0.000 2.483 189 V HA 0.588 4.708 4.120 0.000 0.000 0.295 189 V C 0.067 176.169 176.094 0.012 0.000 1.035 189 V CA -0.492 61.803 62.300 -0.010 0.000 0.896 189 V CB 1.778 33.584 31.823 -0.029 0.000 0.986 189 V HN 0.344 nan 8.190 nan 0.000 0.447 190 K N 3.132 123.510 120.400 -0.036 0.000 2.371 190 K HA 0.794 5.114 4.320 0.000 0.000 0.251 190 K C -1.440 175.098 176.600 -0.103 0.000 0.934 190 K CA -0.815 55.432 56.287 -0.066 0.000 0.798 190 K CB 3.026 35.480 32.500 -0.077 0.000 1.204 190 K HN 0.428 nan 8.250 nan 0.000 0.427 191 V N 1.173 121.003 119.914 -0.140 0.000 2.680 191 V HA 0.635 4.755 4.120 0.000 0.000 0.309 191 V C -0.844 175.140 176.094 -0.183 0.000 1.052 191 V CA -0.178 61.992 62.300 -0.217 0.000 0.908 191 V CB 1.803 33.515 31.823 -0.184 0.000 1.001 191 V HN 1.005 nan 8.190 nan 0.000 0.431 192 S N 5.749 121.343 115.700 -0.177 0.000 2.667 192 S HA 0.854 5.324 4.470 0.000 0.000 0.292 192 S C -1.549 173.128 174.600 0.129 0.000 1.126 192 S CA -0.557 57.651 58.200 0.012 0.000 0.881 192 S CB 2.260 65.494 63.200 0.057 0.000 1.132 192 S HN 1.259 nan 8.310 nan 0.000 0.492 193 Y N 1.241 121.638 120.300 0.162 0.000 2.357 193 Y HA 0.544 5.094 4.550 0.000 0.000 0.319 193 Y C -1.952 174.135 175.900 0.312 0.000 1.225 193 Y CA -2.077 56.155 58.100 0.220 0.000 1.095 193 Y CB 1.107 39.741 38.460 0.290 0.000 1.302 193 Y HN 1.010 nan 8.280 nan 0.000 0.429 194 F N 2.980 123.105 119.950 0.292 0.000 2.668 194 F HA 0.820 5.347 4.527 0.000 0.000 0.309 194 F C -1.488 174.377 175.800 0.108 0.000 1.117 194 F CA -1.044 57.030 58.000 0.124 0.000 0.951 194 F CB 1.853 40.938 39.000 0.142 0.000 1.323 194 F HN 0.401 nan 8.300 nan 0.000 0.451 195 E N 1.600 121.909 120.200 0.182 0.000 2.312 195 E HA 0.668 5.018 4.350 0.000 0.000 0.267 195 E C -1.948 174.861 176.600 0.347 0.000 0.894 195 E CA -1.272 55.198 56.400 0.116 0.000 0.773 195 E CB 2.684 32.424 29.700 0.067 0.000 1.241 195 E HN 0.941 nan 8.360 nan 0.000 0.432 196 V N 2.631 122.744 119.914 0.332 0.000 2.667 196 V HA 0.704 4.824 4.120 0.000 0.000 0.308 196 V C -1.813 174.494 176.094 0.355 0.000 1.048 196 V CA -0.443 62.069 62.300 0.352 0.000 0.928 196 V CB 1.249 33.268 31.823 0.327 0.000 1.004 196 V HN 0.817 nan 8.190 nan 0.000 0.444 197 Y N 4.770 125.149 120.300 0.133 0.000 2.333 197 Y HA 0.374 4.924 4.550 0.000 0.000 0.319 197 Y C 0.077 176.002 175.900 0.041 0.000 1.200 197 Y CA -0.385 57.760 58.100 0.075 0.000 1.084 197 Y CB 1.027 39.533 38.460 0.077 0.000 1.268 197 Y HN 0.958 nan 8.280 nan 0.000 0.422 198 N N 3.854 122.283 118.700 -0.452 0.000 2.735 198 N HA -0.189 4.551 4.740 0.000 0.000 0.248 198 N C -0.669 174.633 175.510 -0.346 0.000 1.083 198 N CA 1.441 54.284 53.050 -0.344 0.000 0.703 198 N CB -0.469 37.909 38.487 -0.182 0.000 1.005 198 N HN 0.707 nan 8.380 nan 0.000 0.550 199 E N -2.415 117.638 120.200 -0.246 0.000 2.440 199 E HA -0.277 4.073 4.350 0.000 0.000 0.246 199 E C -0.669 175.676 176.600 -0.424 0.000 1.165 199 E CA 1.219 57.460 56.400 -0.265 0.000 0.726 199 E CB -2.151 27.378 29.700 -0.283 0.000 1.271 199 E HN 0.757 nan 8.360 nan 0.000 0.397 200 H N -1.846 117.131 119.070 -0.154 0.000 2.495 200 H HA 0.564 5.120 4.556 0.000 0.000 0.348 200 H C -0.181 175.112 175.328 -0.059 0.000 1.113 200 H CA -0.923 54.938 56.048 -0.311 0.000 1.195 200 H CB 1.735 30.952 29.762 -0.907 0.000 1.521 200 H HN -0.106 nan 8.280 nan 0.000 0.509 201 V N 4.387 124.387 119.914 0.143 0.000 2.394 201 V HA 0.408 4.528 4.120 0.000 0.000 0.282 201 V C -0.161 176.130 176.094 0.328 0.000 1.031 201 V CA -0.585 61.855 62.300 0.233 0.000 0.881 201 V CB 1.003 32.885 31.823 0.099 0.000 0.982 201 V HN 0.768 nan 8.190 nan 0.000 0.451 202 R N 2.322 123.038 120.500 0.360 0.000 2.750 202 R HA 0.591 4.932 4.340 0.000 0.000 0.281 202 R C -1.297 175.167 176.300 0.274 0.000 0.972 202 R CA -0.933 55.361 56.100 0.324 0.000 0.912 202 R CB 1.888 32.383 30.300 0.325 0.000 1.187 202 R HN 0.499 nan 8.270 nan 0.000 0.464 203 D N 2.877 123.413 120.400 0.227 0.000 2.393 203 D HA 0.116 4.756 4.640 0.000 0.000 0.232 203 D C 0.803 177.207 176.300 0.174 0.000 1.192 203 D CA -0.325 53.802 54.000 0.212 0.000 0.882 203 D CB 0.840 41.744 40.800 0.172 0.000 1.038 203 D HN 0.601 nan 8.370 nan 0.000 0.499 204 L N 3.123 124.438 121.223 0.154 0.000 2.265 204 L HA -0.099 4.241 4.340 0.000 0.000 0.215 204 L C 1.967 178.930 176.870 0.155 0.000 1.117 204 L CA 0.674 55.551 54.840 0.062 0.000 0.782 204 L CB -0.058 41.890 42.059 -0.185 0.000 0.914 204 L HN 0.476 nan 8.230 nan 0.000 0.441 205 L N -0.703 120.664 121.223 0.239 0.000 2.529 205 L HA 0.200 4.540 4.340 0.000 0.000 0.223 205 L C 1.367 178.403 176.870 0.277 0.000 1.113 205 L CA -0.489 54.551 54.840 0.333 0.000 0.861 205 L CB -0.366 41.899 42.059 0.343 0.000 1.012 205 L HN 0.093 nan 8.230 nan 0.000 0.461 206 A N 1.831 124.757 122.820 0.177 0.000 2.498 206 A HA 0.289 4.609 4.320 0.000 0.000 0.239 206 A C -1.913 175.740 177.584 0.115 0.000 1.068 206 A CA -0.876 51.234 52.037 0.122 0.000 0.766 206 A CB -0.618 18.432 19.000 0.083 0.000 1.003 206 A HN 0.005 nan 8.150 nan 0.000 0.497 207 P HA 0.209 nan 4.420 nan 0.000 0.267 207 P C -0.387 176.930 177.300 0.028 0.000 1.200 207 P CA 0.074 63.211 63.100 0.062 0.000 0.772 207 P CB 0.831 32.557 31.700 0.044 0.000 0.855 208 V N 3.028 122.953 119.914 0.019 0.000 2.628 208 V HA 0.527 4.647 4.120 0.000 0.000 0.306 208 V C -0.919 175.171 176.094 -0.008 0.000 1.045 208 V CA -0.756 61.546 62.300 0.003 0.000 0.905 208 V CB 2.213 34.040 31.823 0.006 0.000 0.997 208 V HN 0.270 nan 8.190 nan 0.000 0.436 209 V N 7.752 127.656 119.914 -0.016 0.000 2.588 209 V HA 0.538 4.658 4.120 0.000 0.000 0.304 209 V C -2.002 174.082 176.094 -0.017 0.000 1.042 209 V CA -1.439 60.850 62.300 -0.018 0.000 0.877 209 V CB 1.918 33.725 31.823 -0.025 0.000 0.996 209 V HN 0.990 nan 8.190 nan 0.000 0.425 210 P HA 0.038 nan 4.420 nan 0.000 0.273 210 P C 0.517 177.809 177.300 -0.014 0.000 1.237 210 P CA 1.139 64.231 63.100 -0.013 0.000 0.813 210 P CB 0.073 31.766 31.700 -0.012 0.000 0.930 211 N N -2.611 116.082 118.700 -0.012 0.000 2.707 211 N HA -0.223 4.517 4.740 0.000 0.000 0.253 211 N C 0.487 175.989 175.510 -0.014 0.000 0.998 211 N CA 1.574 54.617 53.050 -0.011 0.000 0.751 211 N CB -2.461 36.020 38.487 -0.009 0.000 0.920 211 N HN 0.954 nan 8.380 nan 0.000 0.539 212 K N 0.485 120.875 120.400 -0.016 0.000 2.402 212 K HA 0.411 4.732 4.320 0.000 0.000 0.279 212 K C -1.611 174.972 176.600 -0.028 0.000 1.082 212 K CA 0.064 56.338 56.287 -0.022 0.000 1.080 212 K CB -0.471 32.014 32.500 -0.025 0.000 0.899 212 K HN 0.710 nan 8.250 nan 0.000 0.469 213 P HA 0.265 nan 4.420 nan 0.000 0.274 213 P C -2.514 174.736 177.300 -0.084 0.000 1.504 213 P CA -1.573 61.501 63.100 -0.043 0.000 1.011 213 P CB 0.401 32.091 31.700 -0.016 0.000 1.366 214 P HA -0.028 nan 4.420 nan 0.000 0.262 214 P C -1.114 175.871 177.300 -0.524 0.000 1.182 214 P CA 0.244 63.191 63.100 -0.256 0.000 0.761 214 P CB 0.400 31.956 31.700 -0.240 0.000 0.795 215 Y N 3.241 123.227 120.300 -0.523 0.000 2.328 215 Y HA 0.385 4.935 4.550 0.000 0.000 0.336 215 Y C -0.819 174.855 175.900 -0.376 0.000 0.960 215 Y CA -0.810 57.019 58.100 -0.452 0.000 1.134 215 Y CB 0.974 39.319 38.460 -0.192 0.000 1.166 215 Y HN 0.290 nan 8.280 nan 0.000 0.464 216 Y N 6.086 126.088 120.300 -0.497 0.000 2.342 216 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 216 Y C -0.419 175.311 175.900 -0.284 0.000 1.067 216 Y CA -1.253 56.692 58.100 -0.259 0.000 1.128 216 Y CB 0.974 39.330 38.460 -0.173 0.000 1.200 216 Y HN 0.332 nan 8.280 nan 0.000 0.464 217 L N 3.817 125.109 121.223 0.114 0.000 2.399 217 L HA 0.331 4.671 4.340 0.000 0.000 0.266 217 L C 0.191 177.070 176.870 0.014 0.000 1.114 217 L CA -0.703 54.179 54.840 0.071 0.000 0.804 217 L CB 1.097 43.200 42.059 0.073 0.000 1.146 217 L HN 0.644 nan 8.230 nan 0.000 0.451 218 K N 0.954 121.342 120.400 -0.019 0.000 2.090 218 K HA 0.541 4.861 4.320 0.000 0.000 0.250 218 K C -0.820 175.716 176.600 -0.107 0.000 1.004 218 K CA -0.565 55.692 56.287 -0.050 0.000 0.919 218 K CB 1.728 34.201 32.500 -0.045 0.000 1.045 218 K HN 0.275 nan 8.250 nan 0.000 0.471 219 V N 2.187 122.051 119.914 -0.083 0.000 2.628 219 V HA 0.542 4.662 4.120 0.000 0.000 0.306 219 V C -0.046 176.015 176.094 -0.055 0.000 1.045 219 V CA -1.047 61.203 62.300 -0.084 0.000 0.905 219 V CB 1.741 33.645 31.823 0.135 0.000 0.997 219 V HN 0.618 nan 8.190 nan 0.000 0.436 220 R N 1.670 122.036 120.500 -0.223 0.000 2.808 220 R HA 0.563 4.903 4.340 0.000 0.000 0.272 220 R C -1.098 175.213 176.300 0.018 0.000 0.995 220 R CA -0.896 55.148 56.100 -0.093 0.000 0.917 220 R CB 2.167 32.347 30.300 -0.199 0.000 1.217 220 R HN 0.863 nan 8.270 nan 0.000 0.471 221 E N 0.417 120.749 120.200 0.220 0.000 2.146 221 E HA 0.275 4.625 4.350 0.000 0.000 0.282 221 E C -0.387 176.370 176.600 0.261 0.000 0.989 221 E CA -0.438 56.072 56.400 0.182 0.000 0.799 221 E CB 1.577 31.350 29.700 0.121 0.000 1.088 221 E HN 0.371 nan 8.360 nan 0.000 0.397 222 S N 3.818 119.659 115.700 0.235 0.000 2.580 222 S HA 0.155 4.625 4.470 0.000 0.000 0.274 222 S C -1.286 173.297 174.600 -0.029 0.000 1.329 222 S CA -1.482 56.702 58.200 -0.026 0.000 1.036 222 S CB 0.595 63.605 63.200 -0.316 0.000 0.919 222 S HN 0.381 nan 8.310 nan 0.000 0.515 223 P HA -0.059 nan 4.420 nan 0.000 0.218 223 P C 1.060 178.331 177.300 -0.047 0.000 1.149 223 P CA 1.602 64.684 63.100 -0.030 0.000 0.817 223 P CB -0.210 31.474 31.700 -0.027 0.000 0.785 224 T N -5.504 109.006 114.554 -0.073 0.000 2.955 224 T HA 0.240 4.590 4.350 0.000 0.000 0.251 224 T C 1.835 176.487 174.700 -0.081 0.000 1.002 224 T CA 0.693 62.754 62.100 -0.065 0.000 0.970 224 T CB -0.433 68.398 68.868 -0.063 0.000 1.091 224 T HN 0.141 nan 8.240 nan 0.000 0.495 225 E N 1.258 121.378 120.200 -0.134 0.000 2.452 225 E HA 0.575 4.925 4.350 0.000 0.000 0.197 225 E C 1.334 177.845 176.600 -0.148 0.000 1.022 225 E CA 0.577 56.882 56.400 -0.158 0.000 0.890 225 E CB -0.732 28.843 29.700 -0.207 0.000 0.918 225 E HN 1.154 nan 8.360 nan 0.000 0.496 226 G N -0.111 108.617 108.800 -0.119 0.000 2.568 226 G HA2 -0.119 3.841 3.960 0.000 0.000 0.222 226 G HA3 -0.119 3.841 3.960 0.000 0.000 0.222 226 G C -2.583 172.243 174.900 -0.124 0.000 1.321 226 G CA -0.425 44.586 45.100 -0.149 0.000 0.893 226 G HN 0.376 nan 8.290 nan 0.000 0.569 227 P HA 0.485 nan 4.420 nan 0.000 0.268 227 P C -0.743 176.499 177.300 -0.096 0.000 1.205 227 P CA 0.645 63.504 63.100 -0.401 0.000 0.771 227 P CB 0.212 31.319 31.700 -0.989 0.000 0.858 228 Y N -0.305 119.875 120.300 -0.200 0.000 2.581 228 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 228 Y C -1.347 174.477 175.900 -0.127 0.000 1.108 228 Y CA -1.819 56.187 58.100 -0.157 0.000 1.033 228 Y CB 0.317 38.704 38.460 -0.122 0.000 1.318 228 Y HN -0.015 nan 8.280 nan 0.000 0.459 229 V N 2.656 122.388 119.914 -0.304 0.000 2.470 229 V HA 0.423 4.543 4.120 0.000 0.000 0.276 229 V C 0.577 176.489 176.094 -0.303 0.000 1.040 229 V CA 0.048 62.134 62.300 -0.357 0.000 1.008 229 V CB -0.153 31.436 31.823 -0.390 0.000 0.990 229 V HN 0.941 nan 8.190 nan 0.000 0.477 230 K N 3.153 123.337 120.400 -0.360 0.000 2.351 230 K HA 0.250 4.571 4.320 0.000 0.000 0.287 230 K C 0.496 177.086 176.600 -0.016 0.000 1.068 230 K CA 0.286 56.462 56.287 -0.185 0.000 0.998 230 K CB -0.755 31.655 32.500 -0.149 0.000 0.968 230 K HN 0.908 nan 8.250 nan 0.000 0.464 231 D N -0.489 119.947 120.400 0.061 0.000 3.087 231 D HA -0.139 4.501 4.640 0.000 0.000 0.208 231 D C 0.057 176.392 176.300 0.060 0.000 1.030 231 D CA 0.552 54.594 54.000 0.070 0.000 0.976 231 D CB -1.697 39.145 40.800 0.071 0.000 1.063 231 D HN 0.654 nan 8.370 nan 0.000 0.443 232 L N 1.886 123.139 121.223 0.049 0.000 2.499 232 L HA 0.110 4.450 4.340 0.000 0.000 0.273 232 L C 1.099 177.998 176.870 0.048 0.000 1.195 232 L CA 0.617 55.487 54.840 0.052 0.000 0.882 232 L CB 0.619 42.697 42.059 0.031 0.000 1.133 232 L HN 0.195 nan 8.230 nan 0.000 0.483 233 T N 2.146 116.730 114.554 0.050 0.000 2.817 233 T HA 0.168 4.518 4.350 0.000 0.000 0.295 233 T C -0.100 174.583 174.700 -0.028 0.000 0.958 233 T CA -0.480 61.622 62.100 0.004 0.000 1.157 233 T CB 0.270 69.135 68.868 -0.006 0.000 0.898 233 T HN 0.674 nan 8.240 nan 0.000 0.536 234 E N 2.644 122.804 120.200 -0.066 0.000 2.171 234 E HA 0.539 4.889 4.350 0.000 0.000 0.271 234 E C -0.975 175.514 176.600 -0.186 0.000 0.916 234 E CA -1.072 55.265 56.400 -0.104 0.000 0.774 234 E CB 2.091 31.749 29.700 -0.070 0.000 1.128 234 E HN 0.513 nan 8.360 nan 0.000 0.403 235 V N 4.673 124.418 119.914 -0.282 0.000 2.349 235 V HA 0.270 4.391 4.120 0.000 0.000 0.284 235 V C -2.240 173.681 176.094 -0.288 0.000 1.014 235 V CA -2.216 59.825 62.300 -0.430 0.000 0.826 235 V CB 1.096 32.334 31.823 -0.976 0.000 1.009 235 V HN 0.588 nan 8.190 nan 0.000 0.431 236 P HA 0.115 nan 4.420 nan 0.000 0.264 236 P C -0.659 176.626 177.300 -0.025 0.000 1.193 236 P CA 0.343 63.405 63.100 -0.063 0.000 0.763 236 P CB 0.782 32.465 31.700 -0.029 0.000 0.810 237 V N 1.641 121.597 119.914 0.070 0.000 2.623 237 V HA 0.485 4.605 4.120 0.000 0.000 0.304 237 V C 0.758 176.999 176.094 0.245 0.000 1.054 237 V CA -0.715 61.674 62.300 0.149 0.000 0.882 237 V CB 2.390 34.335 31.823 0.204 0.000 1.002 237 V HN 0.356 nan 8.190 nan 0.000 0.424 238 R N 2.345 122.922 120.500 0.128 0.000 2.397 238 R HA 0.583 4.923 4.340 0.000 0.000 0.241 238 R C 0.641 176.915 176.300 -0.043 0.000 0.914 238 R CA 0.490 56.683 56.100 0.154 0.000 1.071 238 R CB 1.369 31.732 30.300 0.105 0.000 1.116 238 R HN 1.027 nan 8.270 nan 0.000 0.524 239 G N -0.774 107.655 108.800 -0.617 0.000 2.466 239 G HA2 0.079 4.039 3.960 0.000 0.000 0.291 239 G HA3 0.079 4.039 3.960 0.000 0.000 0.291 239 G C -0.121 174.053 174.900 -1.211 0.000 1.460 239 G CA -0.802 43.661 45.100 -1.061 0.000 0.791 239 G HN -0.002 nan 8.290 nan 0.000 0.505 240 L N 0.028 120.726 121.223 -0.876 0.000 1.970 240 L HA -0.044 4.297 4.340 0.000 0.000 0.212 240 L C 2.557 179.293 176.870 -0.222 0.000 1.071 240 L CA 2.749 57.318 54.840 -0.452 0.000 0.751 240 L CB -0.251 41.712 42.059 -0.160 0.000 0.889 240 L HN 0.959 nan 8.230 nan 0.000 0.432 241 E N -0.211 119.890 120.200 -0.166 0.000 2.033 241 E HA -0.319 4.031 4.350 0.000 0.000 0.199 241 E C 2.041 178.614 176.600 -0.046 0.000 1.011 241 E CA 1.779 58.129 56.400 -0.085 0.000 0.815 241 E CB -0.146 29.509 29.700 -0.076 0.000 0.755 241 E HN 0.443 nan 8.360 nan 0.000 0.451 242 E N 0.239 120.407 120.200 -0.054 0.000 2.136 242 E HA -0.250 4.100 4.350 0.000 0.000 0.202 242 E C 2.158 178.896 176.600 0.230 0.000 1.019 242 E CA 1.418 57.858 56.400 0.066 0.000 0.819 242 E CB -0.189 29.533 29.700 0.036 0.000 0.739 242 E HN 0.422 nan 8.360 nan 0.000 0.458 243 I N 0.840 121.493 120.570 0.139 0.000 2.339 243 I HA -0.192 3.979 4.170 0.000 0.000 0.245 243 I C 2.470 178.746 176.117 0.265 0.000 1.096 243 I CA 0.619 62.090 61.300 0.285 0.000 1.408 243 I CB -0.023 38.172 38.000 0.325 0.000 1.092 243 I HN 0.096 nan 8.210 nan 0.000 0.423 244 I N -0.883 119.765 120.570 0.129 0.000 2.756 244 I HA -0.217 3.953 4.170 0.000 0.000 0.262 244 I C 2.534 178.687 176.117 0.060 0.000 1.225 244 I CA 1.117 62.463 61.300 0.077 0.000 1.472 244 I CB -0.624 37.382 38.000 0.010 0.000 1.094 244 I HN 0.185 nan 8.210 nan 0.000 0.454 245 R N 1.093 121.620 120.500 0.046 0.000 2.061 245 R HA -0.170 4.170 4.340 0.000 0.000 0.230 245 R C 1.907 178.166 176.300 -0.068 0.000 1.140 245 R CA 2.070 58.130 56.100 -0.067 0.000 0.940 245 R CB -0.856 29.349 30.300 -0.158 0.000 0.839 245 R HN 0.469 nan 8.270 nan 0.000 0.429 246 W N 0.845 122.205 121.300 0.099 0.000 2.392 246 W HA -0.062 4.599 4.660 0.000 0.000 0.279 246 W C 2.466 179.121 176.519 0.226 0.000 1.225 246 W CA 1.009 58.445 57.345 0.152 0.000 1.233 246 W CB -0.115 29.440 29.460 0.158 0.000 1.122 246 W HN 0.203 nan 8.180 nan 0.000 0.561 247 M N 0.533 120.373 119.600 0.400 0.000 2.066 247 M HA -0.251 4.229 4.480 0.000 0.000 0.259 247 M C 2.179 178.632 176.300 0.255 0.000 1.074 247 M CA 1.920 57.397 55.300 0.294 0.000 1.114 247 M CB -0.432 32.194 32.600 0.043 0.000 1.306 247 M HN -0.079 nan 8.290 nan 0.000 0.411 248 R N 0.096 120.668 120.500 0.120 0.000 2.154 248 R HA -0.200 4.140 4.340 0.000 0.000 0.248 248 R C 1.917 178.259 176.300 0.071 0.000 1.155 248 R CA 1.419 57.558 56.100 0.066 0.000 0.979 248 R CB -0.488 29.811 30.300 -0.002 0.000 0.869 248 R HN 0.378 nan 8.270 nan 0.000 0.452 249 I N -0.246 120.372 120.570 0.080 0.000 2.094 249 I HA -0.117 4.053 4.170 0.000 0.000 0.234 249 I C 2.594 178.791 176.117 0.134 0.000 1.063 249 I CA 1.648 62.978 61.300 0.049 0.000 1.328 249 I CB -1.899 36.113 38.000 0.019 0.000 1.058 249 I HN 0.231 nan 8.210 nan 0.000 0.400 250 G N 0.932 109.902 108.800 0.284 0.000 2.649 250 G HA2 -0.377 3.583 3.960 0.000 0.000 0.220 250 G HA3 -0.377 3.583 3.960 0.000 0.000 0.220 250 G C 1.523 176.427 174.900 0.007 0.000 1.189 250 G CA 1.402 46.625 45.100 0.205 0.000 0.777 250 G HN 0.420 nan 8.290 nan 0.000 0.602 251 D N 0.481 120.965 120.400 0.139 0.000 2.170 251 D HA -0.137 4.503 4.640 0.000 0.000 0.193 251 D C 2.598 178.903 176.300 0.009 0.000 1.004 251 D CA 1.606 55.647 54.000 0.069 0.000 0.860 251 D CB -0.488 40.381 40.800 0.115 0.000 0.931 251 D HN 0.361 nan 8.370 nan 0.000 0.448 252 G N -0.605 108.205 108.800 0.017 0.000 2.572 252 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 252 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 252 G C 1.462 176.354 174.900 -0.014 0.000 1.133 252 G CA 0.667 45.765 45.100 -0.003 0.000 0.791 252 G HN 0.251 nan 8.290 nan 0.000 0.538 253 S N -0.279 115.411 115.700 -0.015 0.000 2.593 253 S HA 0.216 4.686 4.470 0.000 0.000 0.217 253 S C 1.214 175.787 174.600 -0.046 0.000 0.966 253 S CA -0.524 57.664 58.200 -0.020 0.000 0.914 253 S CB -0.122 63.081 63.200 0.005 0.000 0.776 253 S HN 0.329 nan 8.310 nan 0.000 0.523 254 R N 1.668 122.129 120.500 -0.065 0.000 2.594 254 R HA 0.163 4.503 4.340 0.000 0.000 0.272 254 R C 0.034 176.282 176.300 -0.088 0.000 1.074 254 R CA 0.067 56.118 56.100 -0.082 0.000 1.105 254 R CB 0.221 30.474 30.300 -0.079 0.000 1.008 254 R HN 0.155 nan 8.270 nan 0.000 0.472 255 T N 2.664 117.139 114.554 -0.131 0.000 2.866 255 T HA 0.017 4.368 4.350 0.000 0.000 0.293 255 T C 0.282 174.876 174.700 -0.176 0.000 1.005 255 T CA -0.218 61.747 62.100 -0.224 0.000 1.162 255 T CB 0.182 68.747 68.868 -0.505 0.000 0.968 255 T HN 0.207 nan 8.240 nan 0.000 0.530 256 V N 3.402 123.234 119.914 -0.137 0.000 2.585 256 V HA 0.349 4.470 4.120 0.000 0.000 0.296 256 V C 0.975 177.026 176.094 -0.071 0.000 1.035 256 V CA -1.090 61.160 62.300 -0.083 0.000 1.084 256 V CB -0.177 31.611 31.823 -0.058 0.000 0.953 256 V HN 1.056 nan 8.190 nan 0.000 0.483 257 A N 4.183 126.981 122.820 -0.038 0.000 2.445 257 A HA 0.469 4.790 4.320 0.000 0.000 0.242 257 A C 1.098 178.680 177.584 -0.005 0.000 1.075 257 A CA 0.296 52.327 52.037 -0.010 0.000 0.777 257 A CB 0.258 19.258 19.000 -0.001 0.000 1.013 257 A HN 1.143 nan 8.150 nan 0.000 0.493 258 S N -0.210 115.497 115.700 0.011 0.000 2.559 258 S HA -0.011 4.459 4.470 0.000 0.000 0.226 258 S C 1.544 176.153 174.600 0.015 0.000 1.030 258 S CA 0.522 58.730 58.200 0.013 0.000 0.956 258 S CB -0.299 62.915 63.200 0.022 0.000 0.900 258 S HN 1.015 nan 8.310 nan 0.000 0.510 259 T N 1.853 116.418 114.554 0.017 0.000 2.701 259 T HA -0.009 4.341 4.350 0.000 0.000 0.263 259 T C 0.676 175.382 174.700 0.009 0.000 1.040 259 T CA 0.624 62.732 62.100 0.014 0.000 1.147 259 T CB -0.668 68.209 68.868 0.015 0.000 0.865 259 T HN 0.597 nan 8.240 nan 0.000 0.426 260 K N 0.243 120.647 120.400 0.007 0.000 2.156 260 K HA 0.551 4.872 4.320 0.000 0.000 0.254 260 K C 0.938 177.539 176.600 0.001 0.000 0.950 260 K CA -0.850 55.440 56.287 0.004 0.000 0.849 260 K CB 1.701 34.204 32.500 0.004 0.000 1.100 260 K HN -0.067 nan 8.250 nan 0.000 0.434 261 M N 0.928 120.528 119.600 0.001 0.000 2.192 261 M HA -0.212 4.268 4.480 0.000 0.000 0.256 261 M C -0.025 176.272 176.300 -0.004 0.000 1.076 261 M CA 1.812 57.111 55.300 -0.001 0.000 1.075 261 M CB -0.036 32.563 32.600 -0.001 0.000 1.368 261 M HN 0.826 nan 8.290 nan 0.000 0.406 262 N N 0.897 119.595 118.700 -0.004 0.000 2.732 262 N HA 0.163 4.903 4.740 0.000 0.000 0.230 262 N C -2.082 173.424 175.510 -0.006 0.000 1.487 262 N CA -0.166 52.880 53.050 -0.006 0.000 0.765 262 N CB 0.515 38.998 38.487 -0.005 0.000 1.384 262 N HN 0.133 nan 8.380 nan 0.000 0.530 263 D N -0.717 119.678 120.400 -0.008 0.000 2.610 263 D HA 0.435 5.075 4.640 0.000 0.000 0.271 263 D C -0.671 175.620 176.300 -0.016 0.000 1.174 263 D CA -0.009 53.987 54.000 -0.007 0.000 0.949 263 D CB 1.843 42.642 40.800 -0.002 0.000 1.430 263 D HN 0.032 nan 8.370 nan 0.000 0.467 264 T N 0.498 115.044 114.554 -0.014 0.000 2.832 264 T HA 0.220 4.570 4.350 0.000 0.000 0.296 264 T C 0.322 175.012 174.700 -0.016 0.000 0.968 264 T CA -0.108 61.978 62.100 -0.023 0.000 1.107 264 T CB 0.795 69.654 68.868 -0.015 0.000 0.916 264 T HN 0.244 nan 8.240 nan 0.000 0.517 265 S N 2.084 117.767 115.700 -0.029 0.000 2.563 265 S HA -0.007 4.463 4.470 0.000 0.000 0.294 265 S C 1.505 176.124 174.600 0.032 0.000 1.279 265 S CA -0.258 57.951 58.200 0.016 0.000 1.069 265 S CB 0.082 63.300 63.200 0.030 0.000 0.828 265 S HN 0.829 nan 8.310 nan 0.000 0.497 266 S N 4.454 120.170 115.700 0.027 0.000 2.650 266 S HA 0.171 4.641 4.470 0.000 0.000 0.219 266 S C 0.952 175.534 174.600 -0.031 0.000 0.960 266 S CA -0.089 58.108 58.200 -0.005 0.000 0.925 266 S CB -0.104 63.091 63.200 -0.008 0.000 0.775 266 S HN 0.776 nan 8.310 nan 0.000 0.525 267 R N 1.621 122.134 120.500 0.022 0.000 2.546 267 R HA 0.243 4.583 4.340 0.000 0.000 0.320 267 R C -0.045 176.212 176.300 -0.073 0.000 1.021 267 R CA 0.122 56.186 56.100 -0.060 0.000 1.088 267 R CB 0.846 31.124 30.300 -0.037 0.000 1.278 267 R HN 0.476 nan 8.270 nan 0.000 0.557 268 S N 0.205 115.910 115.700 0.008 0.000 2.451 268 S HA 0.314 4.784 4.470 0.000 0.000 0.301 268 S C -0.394 174.129 174.600 -0.129 0.000 1.116 268 S CA -0.824 57.421 58.200 0.075 0.000 1.093 268 S CB 0.932 64.213 63.200 0.134 0.000 1.017 268 S HN 0.196 nan 8.310 nan 0.000 0.482 269 H N 2.034 121.161 119.070 0.093 0.000 2.467 269 H HA 0.687 5.243 4.556 0.000 0.000 0.331 269 H C -0.085 175.248 175.328 0.009 0.000 1.120 269 H CA -0.645 55.429 56.048 0.044 0.000 1.270 269 H CB 1.688 31.468 29.762 0.031 0.000 1.466 269 H HN 0.871 nan 8.280 nan 0.000 0.504 270 A N 2.707 125.594 122.820 0.112 0.000 2.343 270 A HA 0.498 4.818 4.320 0.000 0.000 0.316 270 A C -0.654 176.939 177.584 0.015 0.000 1.104 270 A CA -0.671 51.383 52.037 0.027 0.000 0.768 270 A CB 1.234 20.294 19.000 0.100 0.000 1.213 270 A HN 0.442 nan 8.150 nan 0.000 0.456 271 V N 3.082 122.855 119.914 -0.234 0.000 2.350 271 V HA 0.371 4.492 4.120 0.000 0.000 0.285 271 V C -0.846 175.292 176.094 0.074 0.000 1.014 271 V CA -0.255 61.912 62.300 -0.221 0.000 0.831 271 V CB 0.759 32.162 31.823 -0.700 0.000 1.000 271 V HN 0.782 nan 8.190 nan 0.000 0.433 272 F N 4.577 124.528 119.950 0.002 0.000 2.420 272 F HA 0.721 5.248 4.527 0.000 0.000 0.342 272 F C 0.239 176.011 175.800 -0.047 0.000 1.113 272 F CA 0.044 57.945 58.000 -0.166 0.000 1.059 272 F CB 1.746 40.459 39.000 -0.478 0.000 1.128 272 F HN 0.483 nan 8.300 nan 0.000 0.475 273 T N 7.237 121.473 114.554 -0.530 0.000 2.921 273 T HA 0.567 4.917 4.350 0.000 0.000 0.297 273 T C -1.025 173.381 174.700 -0.490 0.000 1.013 273 T CA -0.655 61.260 62.100 -0.309 0.000 0.990 273 T CB 0.583 69.419 68.868 -0.053 0.000 1.023 273 T HN 0.520 nan 8.240 nan 0.000 0.447 274 I N 6.601 126.990 120.570 -0.301 0.000 2.328 274 I HA 0.368 4.538 4.170 0.000 0.000 0.287 274 I C 0.735 176.786 176.117 -0.110 0.000 1.012 274 I CA -1.018 60.154 61.300 -0.214 0.000 1.195 274 I CB 1.524 39.468 38.000 -0.092 0.000 1.350 274 I HN 0.587 nan 8.210 nan 0.000 0.464 275 M N 7.051 126.588 119.600 -0.105 0.000 2.146 275 M HA 0.462 4.942 4.480 0.000 0.000 0.357 275 M C -1.185 175.068 176.300 -0.079 0.000 1.261 275 M CA -0.494 54.763 55.300 -0.071 0.000 1.106 275 M CB 1.569 34.131 32.600 -0.064 0.000 1.612 275 M HN 0.465 nan 8.290 nan 0.000 0.470 276 L N 4.179 125.352 121.223 -0.083 0.000 2.316 276 L HA 0.575 4.916 4.340 0.000 0.000 0.280 276 L C -0.860 175.946 176.870 -0.107 0.000 1.006 276 L CA -0.032 54.733 54.840 -0.124 0.000 0.836 276 L CB 1.200 43.135 42.059 -0.207 0.000 1.221 276 L HN 0.910 nan 8.230 nan 0.000 0.418 277 K N 4.836 125.186 120.400 -0.083 0.000 2.274 277 K HA 0.515 4.835 4.320 0.000 0.000 0.262 277 K C -1.288 175.251 176.600 -0.102 0.000 0.961 277 K CA -0.538 55.699 56.287 -0.083 0.000 0.833 277 K CB 1.119 33.580 32.500 -0.065 0.000 1.102 277 K HN 0.826 nan 8.250 nan 0.000 0.436 278 Q N 4.355 124.066 119.800 -0.147 0.000 2.353 278 Q HA 0.503 4.843 4.340 0.000 0.000 0.268 278 Q C -0.836 175.043 176.000 -0.202 0.000 1.045 278 Q CA -0.912 54.733 55.803 -0.263 0.000 0.811 278 Q CB 1.887 30.433 28.738 -0.319 0.000 1.305 278 Q HN 0.490 nan 8.270 nan 0.000 0.447 279 I N 2.503 122.938 120.570 -0.225 0.000 2.410 279 I HA 0.275 4.445 4.170 0.000 0.000 0.286 279 I C -0.492 175.596 176.117 -0.049 0.000 1.009 279 I CA -0.653 60.579 61.300 -0.114 0.000 1.111 279 I CB 1.562 39.505 38.000 -0.096 0.000 1.262 279 I HN 0.699 nan 8.210 nan 0.000 0.443 280 H N 6.716 125.729 119.070 -0.095 0.000 2.467 280 H HA 0.362 4.918 4.556 -0.000 0.000 0.331 280 H C -0.230 175.132 175.328 0.056 0.000 1.120 280 H CA -0.187 55.838 56.048 -0.039 0.000 1.270 280 H CB 0.848 30.589 29.762 -0.035 0.000 1.466 280 H HN 0.744 nan 8.280 nan 0.000 0.504 289 T N 2.223 116.722 114.554 -0.091 0.000 2.792 289 T HA 0.595 4.945 4.350 0.000 0.000 0.280 289 T C -1.277 173.394 174.700 -0.047 0.000 0.990 289 T CA 0.215 62.276 62.100 -0.065 0.000 0.960 289 T CB 1.174 70.004 68.868 -0.063 0.000 0.939 289 T HN 0.667 nan 8.240 nan 0.000 0.439 290 E N 3.935 124.103 120.200 -0.052 0.000 2.224 290 E HA 0.529 4.879 4.350 0.000 0.000 0.265 290 E C -0.743 175.818 176.600 -0.066 0.000 0.878 290 E CA -1.167 55.196 56.400 -0.061 0.000 0.759 290 E CB 1.544 31.205 29.700 -0.064 0.000 1.164 290 E HN 0.560 nan 8.360 nan 0.000 0.414 291 R N 2.633 123.085 120.500 -0.079 0.000 2.337 291 R HA 0.335 4.675 4.340 0.000 0.000 0.319 291 R C -1.401 174.839 176.300 -0.099 0.000 0.954 291 R CA -0.336 55.708 56.100 -0.093 0.000 0.840 291 R CB 1.660 31.902 30.300 -0.096 0.000 1.164 291 R HN 0.455 nan 8.270 nan 0.000 0.472 292 S N 2.769 118.419 115.700 -0.084 0.000 2.461 292 S HA 0.322 4.792 4.470 0.000 0.000 0.322 292 S C -0.906 173.682 174.600 -0.021 0.000 1.063 292 S CA -0.635 57.537 58.200 -0.046 0.000 1.120 292 S CB 1.115 64.308 63.200 -0.012 0.000 0.968 292 S HN 0.721 nan 8.310 nan 0.000 0.467 293 S N 3.225 118.906 115.700 -0.032 0.000 2.578 293 S HA 0.783 5.254 4.470 0.000 0.000 0.301 293 S C -0.489 174.195 174.600 0.139 0.000 1.091 293 S CA -1.247 56.982 58.200 0.049 0.000 1.032 293 S CB 1.414 64.585 63.200 -0.048 0.000 1.064 293 S HN 0.775 nan 8.310 nan 0.000 0.508 294 R N 0.554 121.238 120.500 0.306 0.000 2.513 294 R HA 0.663 5.004 4.340 0.000 0.000 0.301 294 R C -1.564 174.800 176.300 0.108 0.000 0.968 294 R CA -0.703 55.459 56.100 0.103 0.000 0.872 294 R CB 0.581 30.861 30.300 -0.033 0.000 1.177 294 R HN 0.654 nan 8.270 nan 0.000 0.444 295 I N 3.403 124.011 120.570 0.063 0.000 2.301 295 I HA 0.327 4.497 4.170 0.000 0.000 0.292 295 I C 0.270 176.443 176.117 0.093 0.000 1.046 295 I CA -0.480 60.884 61.300 0.106 0.000 1.282 295 I CB 1.096 39.168 38.000 0.119 0.000 1.409 295 I HN 0.490 nan 8.210 nan 0.000 0.484 296 R N 6.950 127.529 120.500 0.132 0.000 2.255 296 R HA 0.660 5.000 4.340 0.000 0.000 0.326 296 R C -1.290 175.121 176.300 0.185 0.000 0.986 296 R CA -0.536 55.644 56.100 0.134 0.000 0.847 296 R CB 0.878 31.254 30.300 0.126 0.000 1.111 296 R HN 0.587 nan 8.270 nan 0.000 0.452 297 L N 4.764 126.108 121.223 0.201 0.000 2.372 297 L HA 0.482 4.822 4.340 0.000 0.000 0.273 297 L C -0.998 175.990 176.870 0.196 0.000 0.989 297 L CA -0.999 53.968 54.840 0.212 0.000 0.841 297 L CB 1.944 44.156 42.059 0.255 0.000 1.225 297 L HN 0.295 nan 8.230 nan 0.000 0.414 298 V N 1.157 121.188 119.914 0.195 0.000 2.495 298 V HA 0.366 4.487 4.120 0.000 0.000 0.298 298 V C -0.705 175.501 176.094 0.186 0.000 1.031 298 V CA -0.471 61.943 62.300 0.190 0.000 0.871 298 V CB 2.250 34.200 31.823 0.213 0.000 0.988 298 V HN 0.597 nan 8.190 nan 0.000 0.432 299 D N 4.470 124.965 120.400 0.157 0.000 2.462 299 D HA 0.406 5.046 4.640 0.000 0.000 0.249 299 D C -0.254 176.132 176.300 0.144 0.000 1.117 299 D CA -0.201 53.879 54.000 0.134 0.000 0.900 299 D CB 0.720 41.583 40.800 0.105 0.000 1.039 299 D HN 0.385 nan 8.370 nan 0.000 0.516 300 L N 1.522 122.849 121.223 0.173 0.000 2.464 300 L HA 0.435 4.775 4.340 0.000 0.000 0.264 300 L C 1.082 178.004 176.870 0.087 0.000 1.199 300 L CA -0.840 54.140 54.840 0.234 0.000 0.818 300 L CB 0.715 42.916 42.059 0.237 0.000 1.102 300 L HN 0.365 nan 8.230 nan 0.000 0.473 301 A N 1.367 124.177 122.820 -0.017 0.000 2.462 301 A HA 0.404 4.724 4.320 0.000 0.000 0.243 301 A C 0.673 178.171 177.584 -0.143 0.000 1.076 301 A CA 0.095 51.974 52.037 -0.262 0.000 0.773 301 A CB -0.087 18.527 19.000 -0.643 0.000 1.010 301 A HN 0.819 nan 8.150 nan 0.000 0.493 302 G N 0.687 109.410 108.800 -0.127 0.000 2.568 302 G HA2 0.277 4.237 3.960 0.000 0.000 0.231 302 G HA3 0.277 4.237 3.960 0.000 0.000 0.231 302 G C 0.972 175.781 174.900 -0.151 0.000 1.261 302 G CA 0.368 45.387 45.100 -0.134 0.000 0.855 302 G HN 1.599 nan 8.290 nan 0.000 0.576 303 S N -0.441 115.145 115.700 -0.190 0.000 2.540 303 S HA 0.062 4.532 4.470 0.000 0.000 0.218 303 S C 1.083 175.681 174.600 -0.004 0.000 0.977 303 S CA 0.179 58.293 58.200 -0.145 0.000 0.918 303 S CB 0.312 63.336 63.200 -0.293 0.000 0.806 303 S HN 0.583 nan 8.310 nan 0.000 0.496 304 E N 1.712 121.907 120.200 -0.008 0.000 2.494 304 E HA 0.010 4.360 4.350 0.000 0.000 0.209 304 E C 1.140 177.759 176.600 0.032 0.000 1.185 304 E CA 0.359 56.772 56.400 0.021 0.000 0.940 304 E CB -0.231 29.476 29.700 0.011 0.000 0.902 304 E HN 0.319 nan 8.360 nan 0.000 0.577 305 R N -0.834 119.690 120.500 0.039 0.000 2.527 305 R HA 0.356 4.697 4.340 0.000 0.000 0.402 305 R C 0.158 176.505 176.300 0.078 0.000 0.933 305 R CA 0.194 56.320 56.100 0.043 0.000 1.171 305 R CB 0.393 30.700 30.300 0.012 0.000 1.612 305 R HN 0.144 nan 8.270 nan 0.000 0.546 321 N N 2.350 120.967 118.700 -0.138 0.000 2.249 321 N HA 0.374 5.114 4.740 0.000 0.000 0.296 321 N C 0.800 176.231 175.510 -0.132 0.000 1.051 321 N CA -0.533 52.452 53.050 -0.109 0.000 0.815 321 N CB 1.762 40.204 38.487 -0.075 0.000 1.487 321 N HN 0.794 nan 8.380 nan 0.000 0.475 322 I N 3.353 123.837 120.570 -0.143 0.000 2.597 322 I HA -0.258 3.912 4.170 0.000 0.000 0.262 322 I C 1.038 177.058 176.117 -0.161 0.000 1.194 322 I CA 1.698 62.872 61.300 -0.210 0.000 1.437 322 I CB -0.049 37.827 38.000 -0.207 0.000 1.096 322 I HN 0.610 nan 8.210 nan 0.000 0.451 323 N N -0.155 118.490 118.700 -0.092 0.000 2.571 323 N HA -0.049 4.691 4.740 0.000 0.000 0.195 323 N C 1.635 177.138 175.510 -0.012 0.000 1.040 323 N CA 0.189 53.212 53.050 -0.046 0.000 0.890 323 N CB 0.011 38.481 38.487 -0.027 0.000 1.233 323 N HN 0.065 nan 8.380 nan 0.000 0.435 324 K N 0.307 120.689 120.400 -0.030 0.000 2.635 324 K HA -0.355 3.966 4.320 0.000 0.000 0.203 324 K C 1.720 178.313 176.600 -0.012 0.000 0.873 324 K CA 2.321 58.591 56.287 -0.028 0.000 0.919 324 K CB -0.484 31.983 32.500 -0.054 0.000 1.309 324 K HN 0.063 nan 8.250 nan 0.000 0.542 325 S N 0.070 115.772 115.700 0.003 0.000 2.344 325 S HA -0.120 4.350 4.470 0.000 0.000 0.217 325 S C 1.597 176.180 174.600 -0.029 0.000 1.033 325 S CA 1.319 59.506 58.200 -0.023 0.000 1.017 325 S CB -0.360 62.828 63.200 -0.021 0.000 0.941 325 S HN 0.374 nan 8.310 nan 0.000 0.430 326 L N 1.326 122.600 121.223 0.084 0.000 2.042 326 L HA -0.137 4.203 4.340 0.000 0.000 0.210 326 L C 2.643 179.551 176.870 0.063 0.000 1.076 326 L CA 2.520 57.432 54.840 0.121 0.000 0.749 326 L CB -1.477 40.715 42.059 0.222 0.000 0.893 326 L HN 0.503 nan 8.230 nan 0.000 0.432 327 T N -1.766 112.819 114.554 0.052 0.000 2.770 327 T HA -0.181 4.169 4.350 0.000 0.000 0.263 327 T C 1.917 176.626 174.700 0.015 0.000 1.039 327 T CA 2.286 64.416 62.100 0.050 0.000 1.142 327 T CB -0.480 68.417 68.868 0.047 0.000 0.868 327 T HN 0.606 nan 8.240 nan 0.000 0.435 328 T N 0.584 115.133 114.554 -0.008 0.000 3.035 328 T HA 0.100 4.450 4.350 0.000 0.000 0.268 328 T C 2.007 176.670 174.700 -0.062 0.000 1.109 328 T CA 0.697 62.780 62.100 -0.029 0.000 1.119 328 T CB -0.594 68.257 68.868 -0.028 0.000 0.900 328 T HN 0.343 nan 8.240 nan 0.000 0.503 329 L N 1.422 122.598 121.223 -0.078 0.000 1.989 329 L HA 0.032 4.372 4.340 0.000 0.000 0.211 329 L C 2.699 179.450 176.870 -0.198 0.000 1.071 329 L CA 2.496 57.256 54.840 -0.134 0.000 0.749 329 L CB -1.636 40.339 42.059 -0.140 0.000 0.890 329 L HN 0.476 nan 8.230 nan 0.000 0.431 330 G N -0.019 108.643 108.800 -0.229 0.000 2.556 330 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 330 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 330 G C 1.639 176.450 174.900 -0.150 0.000 1.156 330 G CA 1.073 45.929 45.100 -0.408 0.000 0.766 330 G HN 0.428 nan 8.290 nan 0.000 0.583 331 R N -0.391 120.077 120.500 -0.055 0.000 2.105 331 R HA -0.034 4.307 4.340 0.000 0.000 0.239 331 R C 2.673 178.927 176.300 -0.077 0.000 1.135 331 R CA 1.162 57.245 56.100 -0.028 0.000 0.967 331 R CB -0.486 29.798 30.300 -0.026 0.000 0.861 331 R HN 0.354 nan 8.270 nan 0.000 0.442 332 V N 1.310 121.147 119.914 -0.129 0.000 2.244 332 V HA -0.228 3.892 4.120 0.000 0.000 0.244 332 V C 2.240 178.250 176.094 -0.140 0.000 1.042 332 V CA 1.798 63.987 62.300 -0.186 0.000 1.006 332 V CB -0.373 31.319 31.823 -0.217 0.000 0.641 332 V HN 0.238 nan 8.190 nan 0.000 0.446 333 I N 0.775 121.265 120.570 -0.133 0.000 2.185 333 I HA -0.323 3.847 4.170 0.000 0.000 0.246 333 I C 2.654 178.766 176.117 -0.010 0.000 1.088 333 I CA 1.722 62.975 61.300 -0.078 0.000 1.347 333 I CB -0.683 37.233 38.000 -0.140 0.000 1.041 333 I HN 0.310 nan 8.210 nan 0.000 0.415 334 A N 0.676 123.505 122.820 0.014 0.000 1.908 334 A HA -0.178 4.142 4.320 0.000 0.000 0.218 334 A C 2.556 180.148 177.584 0.015 0.000 1.181 334 A CA 1.993 54.066 52.037 0.060 0.000 0.627 334 A CB -0.840 18.215 19.000 0.093 0.000 0.818 334 A HN 0.456 nan 8.150 nan 0.000 0.445 335 A N -0.340 122.462 122.820 -0.030 0.000 1.898 335 A HA 0.011 4.331 4.320 0.000 0.000 0.216 335 A C 2.074 179.637 177.584 -0.035 0.000 1.181 335 A CA 1.407 53.415 52.037 -0.049 0.000 0.620 335 A CB -0.537 18.398 19.000 -0.108 0.000 0.819 335 A HN 0.460 nan 8.150 nan 0.000 0.442 336 L N -1.356 119.843 121.223 -0.039 0.000 2.376 336 L HA -0.053 4.288 4.340 0.000 0.000 0.219 336 L C 2.543 179.423 176.870 0.017 0.000 1.133 336 L CA 0.644 55.479 54.840 -0.009 0.000 0.816 336 L CB -0.529 41.529 42.059 -0.000 0.000 0.933 336 L HN 0.527 nan 8.230 nan 0.000 0.449 337 A N 0.212 123.046 122.820 0.024 0.000 2.453 337 A HA 0.213 4.533 4.320 0.000 0.000 0.225 337 A C 1.039 178.640 177.584 0.028 0.000 2.127 337 A CA 0.614 52.672 52.037 0.035 0.000 0.864 337 A CB -0.968 18.063 19.000 0.052 0.000 1.440 337 A HN 0.255 nan 8.150 nan 0.000 0.566 365 V N 5.645 125.505 119.914 -0.090 0.000 2.479 365 V HA 0.231 4.351 4.120 0.000 0.000 0.281 365 V C -1.336 174.605 176.094 -0.255 0.000 1.031 365 V CA -0.843 61.294 62.300 -0.272 0.000 1.038 365 V CB 1.057 32.548 31.823 -0.554 0.000 0.981 365 V HN 0.838 nan 8.190 nan 0.000 0.478 366 P HA 0.153 nan 4.420 nan 0.000 0.218 366 P C 0.240 177.521 177.300 -0.031 0.000 1.793 366 P CA -0.174 62.874 63.100 -0.087 0.000 0.941 366 P CB -0.072 31.586 31.700 -0.070 0.000 1.919 367 Y N 1.636 121.988 120.300 0.087 0.000 2.224 367 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 367 Y C 2.543 178.579 175.900 0.227 0.000 1.146 367 Y CA 1.464 59.655 58.100 0.151 0.000 1.182 367 Y CB -0.454 38.129 38.460 0.206 0.000 0.983 367 Y HN 0.195 nan 8.280 nan 0.000 0.524 368 R N -0.120 120.571 120.500 0.319 0.000 2.310 368 R HA -0.004 4.337 4.340 0.000 0.000 0.202 368 R C 0.103 176.367 176.300 -0.060 0.000 0.933 368 R CA 0.793 56.909 56.100 0.027 0.000 1.054 368 R CB -0.310 29.833 30.300 -0.261 0.000 0.985 368 R HN 0.158 nan 8.270 nan 0.000 0.489 369 D N 1.586 121.984 120.400 -0.004 0.000 2.392 369 D HA -0.028 4.612 4.640 0.000 0.000 0.228 369 D C 0.180 176.458 176.300 -0.036 0.000 1.003 369 D CA 0.742 54.720 54.000 -0.036 0.000 0.917 369 D CB 0.339 41.123 40.800 -0.027 0.000 0.890 369 D HN 0.337 nan 8.370 nan 0.000 0.532 370 S N -1.810 113.885 115.700 -0.008 0.000 2.565 370 S HA 0.243 4.713 4.470 0.000 0.000 0.269 370 S C 0.759 175.385 174.600 0.043 0.000 1.153 370 S CA -0.771 57.423 58.200 -0.009 0.000 0.835 370 S CB 1.089 64.284 63.200 -0.008 0.000 1.122 370 S HN -0.222 nan 8.310 nan 0.000 0.462 371 V N 2.627 122.555 119.914 0.023 0.000 2.307 371 V HA -0.036 4.084 4.120 0.000 0.000 0.245 371 V C 2.435 178.611 176.094 0.136 0.000 1.045 371 V CA 1.975 64.327 62.300 0.086 0.000 1.024 371 V CB -1.071 30.775 31.823 0.038 0.000 0.651 371 V HN 0.798 nan 8.190 nan 0.000 0.449 372 L N 1.255 122.507 121.223 0.048 0.000 2.017 372 L HA -0.170 4.170 4.340 0.000 0.000 0.208 372 L C 2.637 179.523 176.870 0.026 0.000 1.073 372 L CA 2.832 57.671 54.840 -0.002 0.000 0.745 372 L CB -0.958 40.966 42.059 -0.226 0.000 0.894 372 L HN 0.584 nan 8.230 nan 0.000 0.432 373 T N -4.584 110.001 114.554 0.051 0.000 2.995 373 T HA -0.216 4.134 4.350 0.000 0.000 0.269 373 T C 1.567 176.411 174.700 0.240 0.000 1.091 373 T CA 0.962 63.126 62.100 0.107 0.000 1.128 373 T CB -0.879 68.050 68.868 0.101 0.000 0.891 373 T HN 0.559 nan 8.240 nan 0.000 0.492 374 W N 1.146 122.465 121.300 0.031 0.000 2.518 374 W HA 0.401 5.062 4.660 0.001 0.000 0.273 374 W C 1.671 178.176 176.519 -0.024 0.000 1.247 374 W CA -0.222 57.133 57.345 0.017 0.000 1.288 374 W CB -0.240 29.219 29.460 -0.002 0.000 1.107 374 W HN 0.181 nan 8.180 nan 0.000 0.586 375 L N -0.372 120.873 121.223 0.036 0.000 2.209 375 L HA -0.059 4.281 4.340 0.000 0.000 0.207 375 L C 1.878 178.680 176.870 -0.114 0.000 1.094 375 L CA 0.718 55.507 54.840 -0.084 0.000 0.790 375 L CB -0.343 41.766 42.059 0.082 0.000 0.932 375 L HN -0.113 nan 8.230 nan 0.000 0.447 376 L N -0.572 120.617 121.223 -0.057 0.000 2.592 376 L HA -0.035 4.305 4.340 0.000 0.000 0.227 376 L C 2.218 179.015 176.870 -0.122 0.000 1.127 376 L CA 0.035 54.836 54.840 -0.065 0.000 0.884 376 L CB -0.360 41.665 42.059 -0.058 0.000 1.065 376 L HN 0.248 nan 8.230 nan 0.000 0.457 377 K N 1.160 121.416 120.400 -0.241 0.000 2.090 377 K HA -0.327 3.994 4.320 0.000 0.000 0.218 377 K C 1.431 177.736 176.600 -0.492 0.000 1.055 377 K CA 2.575 58.532 56.287 -0.551 0.000 0.941 377 K CB -0.012 32.003 32.500 -0.808 0.000 0.722 377 K HN 0.225 nan 8.250 nan 0.000 0.458 378 D N -0.470 119.724 120.400 -0.344 0.000 2.144 378 D HA -0.024 4.616 4.640 0.000 0.000 0.200 378 D C 1.759 178.006 176.300 -0.089 0.000 0.978 378 D CA 0.987 54.856 54.000 -0.218 0.000 0.833 378 D CB 0.013 40.694 40.800 -0.198 0.000 0.961 378 D HN 0.143 nan 8.370 nan 0.000 0.470 379 S N -0.719 114.950 115.700 -0.052 0.000 2.447 379 S HA 0.028 4.498 4.470 0.000 0.000 0.233 379 S C 1.098 175.743 174.600 0.074 0.000 1.006 379 S CA 0.329 58.549 58.200 0.034 0.000 0.957 379 S CB 0.071 63.306 63.200 0.059 0.000 0.773 379 S HN 0.253 nan 8.310 nan 0.000 0.507 380 L N 1.088 122.349 121.223 0.062 0.000 3.048 380 L HA 0.450 4.790 4.340 0.000 0.000 0.234 380 L C 1.118 178.095 176.870 0.179 0.000 1.318 380 L CA -0.161 54.757 54.840 0.130 0.000 1.109 380 L CB 0.285 42.440 42.059 0.160 0.000 1.480 380 L HN 0.327 nan 8.230 nan 0.000 0.495 381 G N -1.177 107.691 108.800 0.114 0.000 2.227 381 G HA2 -0.150 3.810 3.960 0.000 0.000 0.168 381 G HA3 -0.150 3.810 3.960 0.000 0.000 0.168 381 G C 0.367 175.301 174.900 0.057 0.000 1.006 381 G CA -0.372 44.797 45.100 0.114 0.000 0.684 381 G HN 0.572 nan 8.290 nan 0.000 0.489 382 G N 0.073 108.878 108.800 0.007 0.000 2.695 382 G HA2 0.438 4.399 3.960 0.000 0.000 0.213 382 G HA3 0.438 4.399 3.960 0.000 0.000 0.213 382 G C 0.146 175.053 174.900 0.012 0.000 1.406 382 G CA 0.219 45.304 45.100 -0.025 0.000 1.049 382 G HN 0.553 nan 8.290 nan 0.000 0.573 383 N N 0.225 118.942 118.700 0.029 0.000 3.050 383 N HA 0.299 5.039 4.740 0.000 0.000 0.289 383 N C -0.863 174.726 175.510 0.133 0.000 1.209 383 N CA 0.029 53.128 53.050 0.081 0.000 1.154 383 N CB -0.058 38.496 38.487 0.113 0.000 1.444 383 N HN 0.277 nan 8.380 nan 0.000 0.529 384 S N 1.334 117.074 115.700 0.067 0.000 2.543 384 S HA 0.318 4.788 4.470 0.000 0.000 0.273 384 S C -1.309 173.260 174.600 -0.051 0.000 1.152 384 S CA -0.856 57.381 58.200 0.062 0.000 0.910 384 S CB 0.739 63.993 63.200 0.090 0.000 1.105 384 S HN 0.325 nan 8.310 nan 0.000 0.465 385 K N 2.576 122.869 120.400 -0.179 0.000 2.276 385 K HA 0.460 4.780 4.320 0.000 0.000 0.285 385 K C -0.724 175.787 176.600 -0.147 0.000 1.062 385 K CA -0.264 55.805 56.287 -0.364 0.000 0.918 385 K CB 1.415 33.403 32.500 -0.853 0.000 1.055 385 K HN 0.485 nan 8.250 nan 0.000 0.477 386 T N 1.286 115.886 114.554 0.077 0.000 2.881 386 T HA 0.483 4.833 4.350 0.000 0.000 0.290 386 T C -1.156 173.721 174.700 0.295 0.000 1.000 386 T CA -0.621 61.648 62.100 0.282 0.000 0.978 386 T CB 1.626 70.634 68.868 0.233 0.000 0.997 386 T HN 0.621 nan 8.240 nan 0.000 0.443 387 A N 3.813 126.749 122.820 0.193 0.000 2.331 387 A HA 0.822 5.143 4.320 0.000 0.000 0.320 387 A C -0.391 176.904 177.584 -0.482 0.000 1.138 387 A CA -0.764 51.179 52.037 -0.156 0.000 0.790 387 A CB 1.072 19.779 19.000 -0.488 0.000 1.206 387 A HN 0.868 nan 8.150 nan 0.000 0.470 388 M N 3.776 123.017 119.600 -0.598 0.000 2.238 388 M HA 0.607 5.087 4.480 0.000 0.000 0.350 388 M C -1.648 174.323 176.300 -0.549 0.000 1.138 388 M CA -0.475 54.205 55.300 -1.034 0.000 1.040 388 M CB 0.566 32.696 32.600 -0.783 0.000 1.639 388 M HN 0.589 nan 8.290 nan 0.000 0.451 389 I N 5.038 125.333 120.570 -0.459 0.000 2.371 389 I HA 0.370 4.540 4.170 0.000 0.000 0.282 389 I C 0.038 176.071 176.117 -0.140 0.000 1.031 389 I CA -0.747 60.412 61.300 -0.235 0.000 1.180 389 I CB 1.322 39.236 38.000 -0.143 0.000 1.336 389 I HN 0.797 nan 8.210 nan 0.000 0.467 390 A N 5.993 128.706 122.820 -0.178 0.000 2.396 390 A HA 0.335 4.655 4.320 0.000 0.000 0.279 390 A C -0.055 177.491 177.584 -0.063 0.000 1.165 390 A CA -0.141 51.845 52.037 -0.085 0.000 0.824 390 A CB -0.113 18.754 19.000 -0.221 0.000 1.100 390 A HN 0.796 nan 8.150 nan 0.000 0.516 391 C N 3.631 122.939 119.300 0.014 0.000 2.388 391 C HA 0.672 5.132 4.460 0.000 0.000 0.362 391 C C 0.358 175.342 174.990 -0.010 0.000 1.266 391 C CA -0.312 58.702 59.018 -0.005 0.000 2.028 391 C CB -0.868 26.878 27.740 0.009 0.000 2.440 391 C HN 0.739 nan 8.230 nan 0.000 0.547 392 I N 0.700 121.249 120.570 -0.035 0.000 2.686 392 I HA 0.592 4.762 4.170 0.000 0.000 0.295 392 I C -0.186 175.905 176.117 -0.043 0.000 1.114 392 I CA -0.246 61.033 61.300 -0.035 0.000 1.038 392 I CB 1.791 39.761 38.000 -0.050 0.000 1.238 392 I HN 0.486 nan 8.210 nan 0.000 0.420 393 S N 5.182 120.868 115.700 -0.024 0.000 2.545 393 S HA 0.441 4.911 4.470 0.000 0.000 0.275 393 S C -1.433 173.153 174.600 -0.022 0.000 1.299 393 S CA -1.239 56.953 58.200 -0.013 0.000 1.048 393 S CB 0.790 64.004 63.200 0.023 0.000 0.938 393 S HN 0.678 nan 8.310 nan 0.000 0.496 394 P HA 0.027 nan 4.420 nan 0.000 0.237 394 P C 0.904 178.223 177.300 0.032 0.000 1.178 394 P CA 0.821 63.835 63.100 -0.144 0.000 0.766 394 P CB -0.193 31.215 31.700 -0.486 0.000 0.876 395 T N -6.426 108.202 114.554 0.122 0.000 2.959 395 T HA 0.111 4.461 4.350 0.000 0.000 0.254 395 T C 0.526 175.312 174.700 0.144 0.000 1.003 395 T CA -0.091 62.118 62.100 0.181 0.000 0.950 395 T CB -0.254 68.743 68.868 0.214 0.000 1.090 395 T HN -0.158 nan 8.240 nan 0.000 0.503 396 D N 0.699 121.164 120.400 0.108 0.000 2.396 396 D HA 0.224 4.864 4.640 0.000 0.000 0.225 396 D C 0.094 176.466 176.300 0.120 0.000 1.121 396 D CA -0.602 53.462 54.000 0.108 0.000 0.853 396 D CB 0.994 41.837 40.800 0.071 0.000 1.043 396 D HN 0.217 nan 8.370 nan 0.000 0.500 397 Y N 3.980 124.309 120.300 0.049 0.000 2.114 397 Y HA -0.188 4.363 4.550 0.000 0.000 0.284 397 Y C 1.315 177.243 175.900 0.048 0.000 1.119 397 Y CA 1.829 59.960 58.100 0.051 0.000 1.108 397 Y CB 0.279 38.769 38.460 0.051 0.000 0.995 397 Y HN 0.347 nan 8.280 nan 0.000 0.491 398 D N -0.298 120.247 120.400 0.241 0.000 2.144 398 D HA -0.152 4.488 4.640 0.000 0.000 0.200 398 D C 1.873 178.174 176.300 0.000 0.000 0.978 398 D CA 1.280 55.347 54.000 0.112 0.000 0.833 398 D CB -0.279 40.626 40.800 0.175 0.000 0.961 398 D HN 0.263 nan 8.370 nan 0.000 0.470 399 E N 0.122 120.340 120.200 0.031 0.000 2.110 399 E HA -0.111 4.240 4.350 0.000 0.000 0.193 399 E C 2.077 178.671 176.600 -0.011 0.000 0.988 399 E CA 0.976 57.390 56.400 0.022 0.000 0.804 399 E CB -0.432 29.289 29.700 0.036 0.000 0.745 399 E HN 0.249 nan 8.360 nan 0.000 0.458 400 T N 1.157 115.677 114.554 -0.057 0.000 2.896 400 T HA -0.079 4.271 4.350 0.000 0.000 0.263 400 T C 1.795 176.402 174.700 -0.155 0.000 1.050 400 T CA 0.573 62.618 62.100 -0.091 0.000 1.140 400 T CB -0.159 68.656 68.868 -0.089 0.000 0.877 400 T HN 0.042 nan 8.240 nan 0.000 0.457 401 L N 1.228 122.308 121.223 -0.239 0.000 2.079 401 L HA -0.052 4.288 4.340 0.000 0.000 0.210 401 L C 2.375 179.156 176.870 -0.148 0.000 1.081 401 L CA 1.662 56.367 54.840 -0.225 0.000 0.752 401 L CB -0.750 41.134 42.059 -0.291 0.000 0.896 401 L HN 0.106 nan 8.230 nan 0.000 0.433 402 S N -1.220 114.416 115.700 -0.107 0.000 2.345 402 S HA -0.161 4.309 4.470 0.000 0.000 0.220 402 S C 1.774 176.320 174.600 -0.090 0.000 1.031 402 S CA 1.598 59.726 58.200 -0.119 0.000 0.996 402 S CB -0.603 62.572 63.200 -0.041 0.000 0.882 402 S HN 0.579 nan 8.310 nan 0.000 0.445 403 T N 3.546 118.124 114.554 0.040 0.000 2.635 403 T HA -0.106 4.244 4.350 0.000 0.000 0.267 403 T C 1.790 176.456 174.700 -0.056 0.000 1.040 403 T CA 1.361 63.542 62.100 0.136 0.000 1.156 403 T CB -0.730 68.222 68.868 0.140 0.000 0.863 403 T HN 0.221 nan 8.240 nan 0.000 0.430 404 L N 0.372 121.474 121.223 -0.202 0.000 2.013 404 L HA -0.183 4.157 4.340 0.000 0.000 0.212 404 L C 3.047 179.704 176.870 -0.355 0.000 1.073 404 L CA 1.318 55.908 54.840 -0.416 0.000 0.753 404 L CB -0.560 41.026 42.059 -0.787 0.000 0.890 404 L HN 0.117 nan 8.230 nan 0.000 0.432 405 R N -0.350 119.999 120.500 -0.252 0.000 2.113 405 R HA -0.223 4.117 4.340 0.000 0.000 0.244 405 R C 2.133 178.390 176.300 -0.073 0.000 1.142 405 R CA 1.872 57.902 56.100 -0.118 0.000 0.953 405 R CB -1.200 28.984 30.300 -0.193 0.000 0.860 405 R HN 0.458 nan 8.270 nan 0.000 0.438 406 Y N 0.370 120.624 120.300 -0.077 0.000 2.133 406 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 406 Y C 2.620 178.460 175.900 -0.100 0.000 1.134 406 Y CA 0.858 58.884 58.100 -0.124 0.000 1.133 406 Y CB -0.365 37.915 38.460 -0.301 0.000 0.987 406 Y HN 0.161 nan 8.280 nan 0.000 0.502 407 A N 0.306 123.154 122.820 0.047 0.000 1.903 407 A HA -0.355 3.965 4.320 0.000 0.000 0.219 407 A C 1.785 179.529 177.584 0.267 0.000 1.191 407 A CA 2.414 54.468 52.037 0.027 0.000 0.638 407 A CB -1.123 17.738 19.000 -0.231 0.000 0.823 407 A HN 0.543 nan 8.150 nan 0.000 0.451 408 D N -1.179 119.418 120.400 0.329 0.000 2.116 408 D HA -0.245 4.395 4.640 0.000 0.000 0.193 408 D C 2.128 178.535 176.300 0.178 0.000 0.998 408 D CA 1.856 56.027 54.000 0.285 0.000 0.836 408 D CB -0.236 40.737 40.800 0.288 0.000 0.951 408 D HN 0.637 nan 8.370 nan 0.000 0.449 409 Q N -0.698 119.196 119.800 0.156 0.000 2.167 409 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 409 Q C 1.848 177.917 176.000 0.116 0.000 0.970 409 Q CA 1.519 57.400 55.803 0.130 0.000 0.855 409 Q CB -0.203 28.632 28.738 0.160 0.000 0.911 409 Q HN 0.314 nan 8.270 nan 0.000 0.438 410 A N 0.260 123.154 122.820 0.123 0.000 2.067 410 A HA -0.078 4.242 4.320 0.000 0.000 0.217 410 A C 1.808 179.450 177.584 0.096 0.000 1.156 410 A CA 0.948 53.046 52.037 0.101 0.000 0.683 410 A CB -0.182 18.871 19.000 0.089 0.000 0.808 410 A HN 0.302 nan 8.150 nan 0.000 0.455 411 K N -0.422 120.045 120.400 0.111 0.000 2.160 411 K HA -0.173 4.147 4.320 0.000 0.000 0.206 411 K C 2.059 178.698 176.600 0.065 0.000 1.047 411 K CA 1.704 58.047 56.287 0.093 0.000 0.930 411 K CB -0.123 32.434 32.500 0.095 0.000 0.720 411 K HN 0.308 nan 8.250 nan 0.000 0.450 412 R N 0.423 120.961 120.500 0.064 0.000 2.193 412 R HA 0.119 4.460 4.340 0.000 0.000 0.213 412 R C 0.092 176.420 176.300 0.047 0.000 1.055 412 R CA 0.247 56.376 56.100 0.048 0.000 0.995 412 R CB -0.029 30.298 30.300 0.045 0.000 0.893 412 R HN 0.100 nan 8.270 nan 0.000 0.459 413 I N 1.905 122.510 120.570 0.057 0.000 2.742 413 I HA -0.113 4.057 4.170 0.000 0.000 0.287 413 I C 0.708 176.855 176.117 0.051 0.000 1.186 413 I CA 0.523 61.857 61.300 0.058 0.000 1.417 413 I CB 0.273 38.319 38.000 0.076 0.000 1.377 413 I HN 0.081 nan 8.210 nan 0.000 0.556 414 R N 3.826 124.352 120.500 0.043 0.000 2.546 414 R HA 0.591 4.931 4.340 0.000 0.000 0.266 414 R C -0.468 175.851 176.300 0.033 0.000 1.086 414 R CA -0.441 55.678 56.100 0.032 0.000 1.160 414 R CB 1.342 31.657 30.300 0.025 0.000 1.138 414 R HN 0.706 nan 8.270 nan 0.000 0.567 415 T N -0.245 114.316 114.554 0.012 0.000 3.031 415 T HA 0.319 4.669 4.350 0.000 0.000 0.305 415 T C -0.368 174.324 174.700 -0.014 0.000 0.985 415 T CA -1.018 61.084 62.100 0.003 0.000 1.008 415 T CB 1.387 70.244 68.868 -0.019 0.000 1.005 415 T HN 0.391 nan 8.240 nan 0.000 0.444 416 R N 1.968 122.471 120.500 0.005 0.000 4.792 416 R HA 0.560 4.900 4.340 0.000 0.000 0.205 416 R C 0.728 177.035 176.300 0.013 0.000 1.875 416 R CA -0.088 56.017 56.100 0.008 0.000 1.588 416 R CB -0.517 29.794 30.300 0.018 0.000 1.401 416 R HN 0.843 nan 8.270 nan 0.000 0.834 417 A N 0.109 122.922 122.820 -0.011 0.000 2.322 417 A HA 0.597 4.917 4.320 0.000 0.000 0.269 417 A C -0.421 177.234 177.584 0.119 0.000 1.094 417 A CA -0.355 51.689 52.037 0.012 0.000 0.807 417 A CB 1.002 19.910 19.000 -0.153 0.000 1.047 417 A HN 0.252 nan 8.150 nan 0.000 0.487 418 V N 1.890 121.943 119.914 0.231 0.000 2.969 418 V HA 0.244 4.364 4.120 0.000 0.000 0.304 418 V C -0.480 175.629 176.094 0.025 0.000 1.192 418 V CA -0.590 61.802 62.300 0.152 0.000 0.962 418 V CB 2.228 34.081 31.823 0.049 0.000 1.045 418 V HN 0.756 nan 8.190 nan 0.000 0.428 419 V N 4.702 124.525 119.914 -0.153 0.000 2.521 419 V HA 0.236 4.356 4.120 0.000 0.000 0.286 419 V C 0.310 176.251 176.094 -0.255 0.000 1.034 419 V CA -0.368 61.688 62.300 -0.405 0.000 1.045 419 V CB 0.968 32.561 31.823 -0.382 0.000 0.974 419 V HN 0.839 nan 8.190 nan 0.000 0.480 420 N N 6.170 124.690 118.700 -0.301 0.000 2.558 420 N HA 0.344 5.085 4.740 0.000 0.000 0.233 420 N C -0.521 174.897 175.510 -0.154 0.000 1.038 420 N CA -0.205 52.718 53.050 -0.212 0.000 0.934 420 N CB 1.430 39.748 38.487 -0.281 0.000 1.175 420 N HN 0.710 nan 8.380 nan 0.000 0.512 421 Q N 0.546 120.280 119.800 -0.111 0.000 2.413 421 Q HA 0.689 5.030 4.340 0.000 0.000 0.276 421 Q C -0.932 175.031 176.000 -0.061 0.000 1.099 421 Q CA -0.897 54.856 55.803 -0.083 0.000 0.814 421 Q CB 2.974 31.666 28.738 -0.077 0.000 1.379 421 Q HN 0.169 nan 8.270 nan 0.000 0.436 422 V N 0.683 120.565 119.914 -0.054 0.000 3.078 422 V HA 0.319 4.439 4.120 0.000 0.000 0.311 422 V C -0.952 175.115 176.094 -0.045 0.000 1.138 422 V CA -0.717 61.555 62.300 -0.046 0.000 1.007 422 V CB 2.514 34.311 31.823 -0.044 0.000 1.045 422 V HN 0.766 nan 8.190 nan 0.000 0.432 423 D N 0.000 120.375 120.400 -0.041 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 53.974 54.000 -0.042 0.000 0.868 423 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683