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 3lch_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGR DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 T N -1.316 113.254 114.554 0.026 0.000 3.244 3 T HA 0.434 4.783 4.350 -0.000 0.000 0.254 3 T C 0.153 174.871 174.700 0.030 0.000 1.024 3 T CA 0.516 62.631 62.100 0.026 0.000 0.920 3 T CB -1.397 67.483 68.868 0.020 0.000 1.042 3 T HN 1.247 nan 8.240 nan 0.000 0.572 4 N N -0.261 118.462 118.700 0.037 0.000 2.902 4 N HA 0.452 5.191 4.740 -0.000 0.000 0.268 4 N C -0.118 175.431 175.510 0.065 0.000 1.450 4 N CA -1.267 51.808 53.050 0.042 0.000 0.819 4 N CB 0.619 39.122 38.487 0.027 0.000 1.540 4 N HN -0.006 nan 8.380 nan 0.000 0.545 5 L N -0.919 120.351 121.223 0.077 0.000 2.628 5 L HA 0.354 4.694 4.340 -0.000 0.000 0.229 5 L C 0.290 177.263 176.870 0.170 0.000 1.137 5 L CA -0.279 54.648 54.840 0.147 0.000 0.909 5 L CB -0.277 41.896 42.059 0.190 0.000 1.137 5 L HN 0.281 nan 8.230 nan 0.000 0.470 6 R N 0.750 121.293 120.500 0.071 0.000 2.543 6 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 6 R C 0.399 176.784 176.300 0.142 0.000 1.074 6 R CA 0.499 56.625 56.100 0.043 0.000 1.076 6 R CB 0.625 30.922 30.300 -0.004 0.000 0.993 6 R HN 0.181 nan 8.270 nan 0.000 0.459 7 G N 0.127 109.049 108.800 0.204 0.000 2.362 7 G HA2 0.044 4.004 3.960 -0.000 0.000 0.288 7 G HA3 0.044 4.004 3.960 -0.000 0.000 0.288 7 G C -1.690 173.379 174.900 0.281 0.000 1.305 7 G CA -1.014 44.212 45.100 0.210 0.000 0.910 7 G HN 0.374 nan 8.290 nan 0.000 0.518 8 V N 2.159 122.194 119.914 0.202 0.000 2.318 8 V HA 0.566 4.686 4.120 -0.000 0.000 0.271 8 V C 0.082 176.287 176.094 0.185 0.000 1.030 8 V CA -0.358 62.049 62.300 0.180 0.000 0.844 8 V CB 0.975 32.790 31.823 -0.013 0.000 1.015 8 V HN 0.594 nan 8.190 nan 0.000 0.460 9 M N 4.269 124.005 119.600 0.226 0.000 2.227 9 M HA 0.621 5.101 4.480 -0.000 0.000 0.335 9 M C 0.052 176.397 176.300 0.074 0.000 1.053 9 M CA -0.508 54.852 55.300 0.101 0.000 0.973 9 M CB 1.557 34.113 32.600 -0.075 0.000 1.623 9 M HN 0.547 nan 8.290 nan 0.000 0.434 10 A N 2.730 125.606 122.820 0.094 0.000 2.401 10 A HA 0.694 5.014 4.320 -0.000 0.000 0.259 10 A C 0.358 177.866 177.584 -0.126 0.000 1.103 10 A CA -0.515 51.499 52.037 -0.038 0.000 0.789 10 A CB 0.250 19.293 19.000 0.071 0.000 1.035 10 A HN 0.942 nan 8.150 nan 0.000 0.491 11 A N 2.742 125.413 122.820 -0.249 0.000 2.376 11 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 11 A C 0.003 177.520 177.584 -0.112 0.000 1.271 11 A CA -0.366 51.589 52.037 -0.138 0.000 0.926 11 A CB -0.387 18.490 19.000 -0.205 0.000 1.141 11 A HN 1.054 nan 8.150 nan 0.000 0.539 12 L N 3.404 124.585 121.223 -0.070 0.000 2.455 12 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 12 L C -0.044 176.729 176.870 -0.162 0.000 1.174 12 L CA 0.513 55.300 54.840 -0.087 0.000 0.869 12 L CB 0.217 42.242 42.059 -0.056 0.000 1.130 12 L HN 0.627 nan 8.230 nan 0.000 0.474 13 L N 3.799 124.918 121.223 -0.173 0.000 2.421 13 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 13 L C 0.295 177.001 176.870 -0.273 0.000 1.122 13 L CA -0.416 54.271 54.840 -0.256 0.000 0.804 13 L CB 1.096 43.029 42.059 -0.210 0.000 1.150 13 L HN 0.548 nan 8.230 nan 0.000 0.457 14 T N 2.260 116.580 114.554 -0.390 0.000 2.821 14 T HA 0.337 4.687 4.350 -0.000 0.000 0.307 14 T C -2.490 171.706 174.700 -0.840 0.000 1.034 14 T CA -1.227 60.550 62.100 -0.538 0.000 0.953 14 T CB 1.181 69.706 68.868 -0.572 0.000 0.968 14 T HN 0.229 nan 8.240 nan 0.000 0.462 15 P HA 0.376 nan 4.420 nan 0.000 0.276 15 P C -0.871 176.132 177.300 -0.496 0.000 1.235 15 P CA -0.304 62.533 63.100 -0.438 0.000 0.772 15 P CB 0.320 31.890 31.700 -0.216 0.000 0.871 16 F N 1.409 121.335 119.950 -0.038 0.000 2.575 16 F HA 0.384 4.911 4.527 -0.000 0.000 0.330 16 F C 0.952 176.734 175.800 -0.029 0.000 1.056 16 F CA -0.675 57.309 58.000 -0.028 0.000 0.964 16 F CB 0.786 39.774 39.000 -0.019 0.000 1.258 16 F HN 0.265 nan 8.300 nan 0.000 0.484 17 D N -0.584 119.933 120.400 0.195 0.000 2.539 17 D HA 0.144 4.783 4.640 -0.000 0.000 0.276 17 D C 0.695 177.036 176.300 0.068 0.000 1.206 17 D CA -0.381 53.673 54.000 0.089 0.000 1.081 17 D CB 0.330 41.167 40.800 0.061 0.000 1.142 17 D HN 0.285 nan 8.370 nan 0.000 0.595 18 Q N -1.251 118.568 119.800 0.032 0.000 2.291 18 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 18 Q C 1.011 177.016 176.000 0.010 0.000 0.976 18 Q CA 1.101 56.913 55.803 0.015 0.000 0.875 18 Q CB -0.032 28.710 28.738 0.006 0.000 0.927 18 Q HN 0.494 nan 8.270 nan 0.000 0.450 19 Q N -0.098 119.709 119.800 0.012 0.000 2.280 19 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 19 Q C 0.068 176.051 176.000 -0.027 0.000 0.903 19 Q CA -0.002 55.799 55.803 -0.004 0.000 0.948 19 Q CB 0.569 29.308 28.738 0.002 0.000 1.058 19 Q HN 0.286 nan 8.270 nan 0.000 0.493 20 Q N -1.857 117.923 119.800 -0.032 0.000 2.460 20 Q HA -0.188 4.152 4.340 -0.000 0.000 0.248 20 Q C -0.210 175.694 176.000 -0.160 0.000 0.847 20 Q CA 1.075 56.784 55.803 -0.156 0.000 1.214 20 Q CB -2.110 26.505 28.738 -0.205 0.000 1.523 20 Q HN 0.417 nan 8.270 nan 0.000 0.602 21 A N 0.546 123.383 122.820 0.029 0.000 2.282 21 A HA 0.634 4.954 4.320 -0.000 0.000 0.319 21 A C 0.126 177.871 177.584 0.270 0.000 1.121 21 A CA -0.554 51.542 52.037 0.099 0.000 0.836 21 A CB 0.703 19.737 19.000 0.057 0.000 1.146 21 A HN 0.237 nan 8.150 nan 0.000 0.494 22 L N 1.022 122.406 121.223 0.267 0.000 2.601 22 L HA 0.112 4.452 4.340 -0.000 0.000 0.277 22 L C -0.149 176.777 176.870 0.093 0.000 1.219 22 L CA 0.572 55.534 54.840 0.204 0.000 0.915 22 L CB 0.119 42.245 42.059 0.111 0.000 1.160 22 L HN 0.635 nan 8.230 nan 0.000 0.494 23 D N 4.298 124.718 120.400 0.034 0.000 2.499 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 23 D C 0.814 177.097 176.300 -0.029 0.000 1.124 23 D CA -0.201 53.802 54.000 0.005 0.000 0.938 23 D CB 0.598 41.394 40.800 -0.006 0.000 1.014 23 D HN 0.633 nan 8.370 nan 0.000 0.517 24 K N 1.708 122.099 120.400 -0.016 0.000 2.032 24 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 24 K C 1.926 178.509 176.600 -0.029 0.000 1.048 24 K CA 1.487 57.758 56.287 -0.027 0.000 0.927 24 K CB -0.012 32.477 32.500 -0.018 0.000 0.712 24 K HN 0.393 nan 8.250 nan 0.000 0.441 25 A N 1.261 124.069 122.820 -0.021 0.000 1.892 25 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 25 A C 2.269 179.836 177.584 -0.027 0.000 1.188 25 A CA 2.165 54.190 52.037 -0.020 0.000 0.631 25 A CB -0.650 18.342 19.000 -0.013 0.000 0.822 25 A HN 0.217 nan 8.150 nan 0.000 0.447 26 S N -0.774 114.904 115.700 -0.036 0.000 2.383 26 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 26 S C 1.837 176.402 174.600 -0.058 0.000 1.026 26 S CA 1.187 59.358 58.200 -0.049 0.000 0.981 26 S CB -0.399 62.767 63.200 -0.058 0.000 0.818 26 S HN 0.488 nan 8.310 nan 0.000 0.472 27 L N 2.518 123.701 121.223 -0.068 0.000 1.989 27 L HA -0.098 4.241 4.340 -0.000 0.000 0.211 27 L C 2.226 179.072 176.870 -0.040 0.000 1.071 27 L CA 1.780 56.577 54.840 -0.071 0.000 0.749 27 L CB -0.541 41.470 42.059 -0.080 0.000 0.890 27 L HN 0.144 nan 8.230 nan 0.000 0.431 28 R N -0.830 119.651 120.500 -0.032 0.000 2.091 28 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 28 R C 2.384 178.685 176.300 0.002 0.000 1.136 28 R CA 1.668 57.757 56.100 -0.018 0.000 0.959 28 R CB -0.495 29.794 30.300 -0.019 0.000 0.856 28 R HN 0.408 nan 8.270 nan 0.000 0.437 29 R N 0.496 120.995 120.500 -0.002 0.000 2.091 29 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 29 R C 2.328 178.661 176.300 0.055 0.000 1.136 29 R CA 1.177 57.285 56.100 0.014 0.000 0.959 29 R CB -0.439 29.848 30.300 -0.022 0.000 0.856 29 R HN 0.116 nan 8.270 nan 0.000 0.437 30 L N 0.648 121.890 121.223 0.032 0.000 2.093 30 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 30 L C 2.027 178.976 176.870 0.133 0.000 1.085 30 L CA 1.492 56.384 54.840 0.087 0.000 0.755 30 L CB -0.289 41.781 42.059 0.018 0.000 0.904 30 L HN -0.101 nan 8.230 nan 0.000 0.435 31 V N -0.450 119.503 119.914 0.064 0.000 2.295 31 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 31 V C 2.670 178.803 176.094 0.066 0.000 1.049 31 V CA 1.686 64.014 62.300 0.047 0.000 1.024 31 V CB -0.649 31.178 31.823 0.007 0.000 0.648 31 V HN 0.499 nan 8.190 nan 0.000 0.447 32 Q N -1.093 118.753 119.800 0.076 0.000 2.119 32 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 32 Q C 2.065 178.143 176.000 0.130 0.000 0.972 32 Q CA 1.563 57.413 55.803 0.078 0.000 0.847 32 Q CB -0.613 28.166 28.738 0.068 0.000 0.903 32 Q HN 0.650 nan 8.270 nan 0.000 0.433 33 F N 2.306 122.267 119.950 0.017 0.000 2.134 33 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 33 F C 1.821 177.658 175.800 0.061 0.000 1.097 33 F CA 1.177 59.200 58.000 0.039 0.000 1.264 33 F CB -0.245 38.780 39.000 0.042 0.000 1.001 33 F HN 0.105 nan 8.300 nan 0.000 0.479 34 N N 0.741 119.472 118.700 0.052 0.000 2.142 34 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 34 N C 2.128 177.612 175.510 -0.045 0.000 1.023 34 N CA 1.859 54.892 53.050 -0.027 0.000 0.852 34 N CB -0.330 38.187 38.487 0.049 0.000 0.998 34 N HN 0.349 nan 8.380 nan 0.000 0.424 35 I N 1.437 121.999 120.570 -0.013 0.000 2.163 35 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 35 I C 2.693 178.788 176.117 -0.036 0.000 1.085 35 I CA 1.111 62.403 61.300 -0.014 0.000 1.347 35 I CB -0.320 37.678 38.000 -0.004 0.000 1.044 35 I HN 0.221 nan 8.210 nan 0.000 0.408 36 Q N 0.881 120.647 119.800 -0.056 0.000 2.170 36 Q HA -0.256 4.084 4.340 -0.000 0.000 0.203 36 Q C 2.064 177.993 176.000 -0.117 0.000 0.976 36 Q CA 1.440 57.197 55.803 -0.076 0.000 0.858 36 Q CB 0.008 28.708 28.738 -0.063 0.000 0.907 36 Q HN 0.565 nan 8.270 nan 0.000 0.433 37 Q N -0.984 118.716 119.800 -0.166 0.000 2.488 37 Q HA -0.002 4.338 4.340 -0.000 0.000 0.211 37 Q C 0.624 176.626 176.000 0.004 0.000 0.967 37 Q CA 0.534 56.286 55.803 -0.086 0.000 0.926 37 Q CB 0.261 28.969 28.738 -0.051 0.000 0.992 37 Q HN 0.632 nan 8.270 nan 0.000 0.506 38 G N 1.524 110.314 108.800 -0.016 0.000 2.171 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.238 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.238 38 G C -0.120 174.793 174.900 0.022 0.000 1.039 38 G CA -0.144 44.960 45.100 0.007 0.000 0.759 38 G HN 0.292 nan 8.290 nan 0.000 0.501 39 I N 0.242 120.823 120.570 0.018 0.000 2.779 39 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 39 I C 1.222 177.362 176.117 0.037 0.000 1.134 39 I CA -0.253 61.066 61.300 0.031 0.000 1.398 39 I CB 0.678 38.701 38.000 0.039 0.000 1.404 39 I HN 0.128 nan 8.210 nan 0.000 0.587 40 D N 4.076 124.508 120.400 0.054 0.000 2.289 40 D HA 0.180 4.820 4.640 -0.000 0.000 0.207 40 D C 0.547 176.883 176.300 0.060 0.000 0.966 40 D CA 0.984 55.021 54.000 0.062 0.000 0.868 40 D CB 0.265 41.118 40.800 0.088 0.000 0.943 40 D HN 0.666 nan 8.370 nan 0.000 0.514 41 G N -0.742 108.094 108.800 0.061 0.000 2.430 41 G HA2 0.508 4.468 3.960 -0.000 0.000 0.300 41 G HA3 0.508 4.468 3.960 -0.000 0.000 0.300 41 G C -1.994 172.935 174.900 0.049 0.000 1.330 41 G CA -0.809 44.322 45.100 0.050 0.000 0.813 41 G HN 0.028 nan 8.290 nan 0.000 0.487 42 L N -0.194 121.059 121.223 0.050 0.000 2.401 42 L HA 0.511 4.850 4.340 -0.000 0.000 0.266 42 L C -1.531 175.401 176.870 0.104 0.000 0.991 42 L CA -0.956 53.919 54.840 0.058 0.000 0.818 42 L CB 2.724 44.807 42.059 0.040 0.000 1.321 42 L HN 0.624 nan 8.230 nan 0.000 0.413 43 Y N 3.018 123.269 120.300 -0.081 0.000 2.417 43 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 43 Y C -0.671 175.187 175.900 -0.069 0.000 0.961 43 Y CA -0.656 57.381 58.100 -0.104 0.000 1.215 43 Y CB 1.131 39.451 38.460 -0.233 0.000 1.120 43 Y HN 0.204 nan 8.280 nan 0.000 0.499 44 V N 5.160 124.959 119.914 -0.191 0.000 2.472 44 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 44 V C 0.752 176.694 176.094 -0.252 0.000 1.037 44 V CA -0.161 62.052 62.300 -0.145 0.000 0.908 44 V CB 1.077 32.919 31.823 0.032 0.000 0.985 44 V HN 1.013 nan 8.190 nan 0.000 0.454 45 G N 3.142 111.832 108.800 -0.184 0.000 2.137 45 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.237 45 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.237 45 G C 0.435 175.259 174.900 -0.128 0.000 1.002 45 G CA 0.087 45.093 45.100 -0.157 0.000 0.702 45 G HN 1.322 nan 8.290 nan 0.000 0.515 46 G N -0.685 107.993 108.800 -0.202 0.000 2.543 46 G HA2 0.583 4.543 3.960 -0.000 0.000 0.267 46 G HA3 0.583 4.543 3.960 -0.000 0.000 0.267 46 G C 1.296 176.101 174.900 -0.159 0.000 1.406 46 G CA 0.917 45.870 45.100 -0.245 0.000 1.048 46 G HN 0.616 nan 8.290 nan 0.000 0.548 47 S N -0.639 115.089 115.700 0.046 0.000 2.365 47 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 47 S C 2.493 177.064 174.600 -0.048 0.000 1.039 47 S CA 2.091 60.403 58.200 0.187 0.000 1.033 47 S CB -0.540 62.871 63.200 0.351 0.000 0.887 47 S HN 0.612 nan 8.310 nan 0.000 0.447 48 T N 1.161 115.587 114.554 -0.214 0.000 2.881 48 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 48 T C 1.728 176.013 174.700 -0.691 0.000 1.068 48 T CA 1.210 62.857 62.100 -0.755 0.000 1.131 48 T CB -0.447 68.189 68.868 -0.388 0.000 0.871 48 T HN 0.555 nan 8.240 nan 0.000 0.479 49 G N 0.441 109.023 108.800 -0.364 0.000 3.088 49 G HA2 0.148 4.107 3.960 -0.000 0.000 0.212 49 G HA3 0.148 4.107 3.960 -0.000 0.000 0.212 49 G C 0.187 174.970 174.900 -0.195 0.000 1.173 49 G CA -0.230 44.701 45.100 -0.282 0.000 0.779 49 G HN 0.567 nan 8.290 nan 0.000 0.540 50 E N -1.448 118.645 120.200 -0.178 0.000 2.586 50 E HA -0.307 4.043 4.350 -0.000 0.000 0.259 50 E C 1.729 178.357 176.600 0.047 0.000 1.107 50 E CA 0.067 56.501 56.400 0.057 0.000 0.754 50 E CB -1.396 28.430 29.700 0.209 0.000 1.335 50 E HN 0.522 nan 8.360 nan 0.000 0.411 51 A N -0.198 122.531 122.820 -0.152 0.000 1.978 51 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 51 A C 1.452 178.879 177.584 -0.262 0.000 1.170 51 A CA 1.409 53.280 52.037 -0.276 0.000 0.636 51 A CB -0.362 18.342 19.000 -0.493 0.000 0.810 51 A HN 0.308 nan 8.150 nan 0.000 0.448 52 F N -0.590 119.468 119.950 0.180 0.000 2.802 52 F HA 0.096 4.623 4.527 -0.000 0.000 0.300 52 F C 1.445 177.335 175.800 0.150 0.000 1.168 52 F CA 0.712 58.825 58.000 0.188 0.000 1.433 52 F CB 0.043 39.166 39.000 0.205 0.000 1.115 52 F HN 0.143 nan 8.300 nan 0.000 0.582 53 V N -3.002 117.054 119.914 0.237 0.000 2.988 53 V HA 0.372 4.491 4.120 -0.000 0.000 0.356 53 V C -0.104 176.052 176.094 0.104 0.000 1.380 53 V CA -0.311 62.089 62.300 0.166 0.000 1.184 53 V CB -0.593 31.336 31.823 0.178 0.000 1.204 53 V HN 0.112 nan 8.190 nan 0.000 0.530 54 Q N 1.210 121.070 119.800 0.100 0.000 2.413 54 Q HA 0.646 4.985 4.340 -0.000 0.000 0.276 54 Q C -0.058 175.976 176.000 0.057 0.000 1.099 54 Q CA -0.324 55.521 55.803 0.071 0.000 0.814 54 Q CB 2.756 31.537 28.738 0.072 0.000 1.379 54 Q HN 0.664 nan 8.270 nan 0.000 0.436 55 S N 0.506 116.232 115.700 0.044 0.000 2.632 55 S HA 0.173 4.642 4.470 -0.000 0.000 0.267 55 S C 0.883 175.500 174.600 0.027 0.000 1.276 55 S CA -0.560 57.661 58.200 0.036 0.000 0.998 55 S CB 0.683 63.899 63.200 0.026 0.000 0.953 55 S HN 0.644 nan 8.310 nan 0.000 0.547 56 L N 2.015 123.251 121.223 0.022 0.000 2.042 56 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 56 L C 2.842 179.716 176.870 0.008 0.000 1.076 56 L CA 2.555 57.400 54.840 0.008 0.000 0.749 56 L CB -1.192 40.868 42.059 0.002 0.000 0.893 56 L HN 1.000 nan 8.230 nan 0.000 0.432 57 S N -1.882 113.827 115.700 0.016 0.000 2.423 57 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 57 S C 1.733 176.351 174.600 0.030 0.000 1.014 57 S CA 1.014 59.228 58.200 0.023 0.000 0.965 57 S CB -0.537 62.677 63.200 0.023 0.000 0.785 57 S HN 0.581 nan 8.310 nan 0.000 0.495 58 E N 1.354 121.573 120.200 0.031 0.000 2.107 58 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 58 E C 2.427 179.046 176.600 0.031 0.000 0.982 58 E CA 0.647 57.072 56.400 0.042 0.000 0.809 58 E CB -0.114 29.622 29.700 0.060 0.000 0.756 58 E HN 0.520 nan 8.360 nan 0.000 0.459 59 R N 0.888 121.396 120.500 0.013 0.000 2.096 59 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 59 R C 2.339 178.634 176.300 -0.009 0.000 1.127 59 R CA 1.129 57.219 56.100 -0.016 0.000 0.968 59 R CB -0.120 30.154 30.300 -0.044 0.000 0.861 59 R HN 0.194 nan 8.270 nan 0.000 0.440 60 E N 0.894 121.105 120.200 0.018 0.000 2.110 60 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 60 E C 2.032 178.693 176.600 0.101 0.000 0.988 60 E CA 1.082 57.530 56.400 0.080 0.000 0.804 60 E CB 0.127 29.882 29.700 0.091 0.000 0.745 60 E HN 0.318 nan 8.360 nan 0.000 0.458 61 Q N 0.144 119.974 119.800 0.050 0.000 2.084 61 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 61 Q C 2.188 178.178 176.000 -0.017 0.000 0.978 61 Q CA 1.546 57.358 55.803 0.015 0.000 0.844 61 Q CB 0.168 28.917 28.738 0.018 0.000 0.898 61 Q HN 0.200 nan 8.270 nan 0.000 0.426 62 V N 1.067 120.977 119.914 -0.006 0.000 2.343 62 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 62 V C 2.342 178.443 176.094 0.011 0.000 1.051 62 V CA 1.535 63.824 62.300 -0.018 0.000 1.036 62 V CB -0.521 31.282 31.823 -0.033 0.000 0.654 62 V HN 0.407 nan 8.190 nan 0.000 0.451 63 L N -0.123 121.124 121.223 0.041 0.000 2.042 63 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 63 L C 2.598 179.549 176.870 0.136 0.000 1.076 63 L CA 2.261 57.203 54.840 0.169 0.000 0.749 63 L CB -0.630 41.466 42.059 0.062 0.000 0.893 63 L HN 0.461 nan 8.230 nan 0.000 0.432 64 E N 0.841 120.898 120.200 -0.238 0.000 2.051 64 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 64 E C 2.299 178.707 176.600 -0.319 0.000 0.991 64 E CA 1.309 57.284 56.400 -0.708 0.000 0.799 64 E CB -0.037 29.190 29.700 -0.789 0.000 0.748 64 E HN 0.454 nan 8.360 nan 0.000 0.449 65 I N 0.494 120.962 120.570 -0.170 0.000 2.252 65 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 65 I C 2.388 178.454 176.117 -0.086 0.000 1.102 65 I CA 0.654 61.888 61.300 -0.110 0.000 1.385 65 I CB -0.170 37.786 38.000 -0.073 0.000 1.064 65 I HN 0.082 nan 8.210 nan 0.000 0.414 66 V N 1.189 121.076 119.914 -0.045 0.000 2.407 66 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 66 V C 2.736 178.754 176.094 -0.126 0.000 1.055 66 V CA 1.981 64.257 62.300 -0.041 0.000 1.049 66 V CB -1.035 30.815 31.823 0.045 0.000 0.662 66 V HN 0.496 nan 8.190 nan 0.000 0.455 67 A N -0.302 122.416 122.820 -0.170 0.000 1.902 67 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 67 A C 2.174 179.651 177.584 -0.178 0.000 1.181 67 A CA 1.860 53.727 52.037 -0.283 0.000 0.623 67 A CB -0.488 18.376 19.000 -0.227 0.000 0.818 67 A HN 0.614 nan 8.150 nan 0.000 0.443 68 E N -0.450 119.664 120.200 -0.142 0.000 2.118 68 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 68 E C 1.932 178.482 176.600 -0.083 0.000 0.992 68 E CA 1.243 57.581 56.400 -0.103 0.000 0.804 68 E CB -0.066 29.577 29.700 -0.096 0.000 0.741 68 E HN 0.570 nan 8.360 nan 0.000 0.458 69 E N -0.293 119.857 120.200 -0.083 0.000 2.086 69 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 69 E C 1.510 178.072 176.600 -0.064 0.000 0.975 69 E CA 0.983 57.346 56.400 -0.061 0.000 0.813 69 E CB 0.211 29.883 29.700 -0.047 0.000 0.768 69 E HN 0.211 nan 8.360 nan 0.000 0.457 70 A N 0.653 123.416 122.820 -0.094 0.000 2.419 70 A HA 0.087 4.407 4.320 -0.000 0.000 0.233 70 A C 1.023 178.537 177.584 -0.117 0.000 1.217 70 A CA -0.325 51.657 52.037 -0.092 0.000 0.944 70 A CB 0.159 19.109 19.000 -0.084 0.000 1.025 70 A HN -0.022 nan 8.150 nan 0.000 0.524 71 K N 0.529 120.835 120.400 -0.157 0.000 2.511 71 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 71 K C 1.201 177.747 176.600 -0.090 0.000 1.008 71 K CA 1.164 57.357 56.287 -0.157 0.000 1.050 71 K CB -0.153 32.252 32.500 -0.159 0.000 0.889 71 K HN 0.867 nan 8.250 nan 0.000 0.484 72 G N 3.673 112.429 108.800 -0.073 0.000 2.225 72 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.254 72 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.254 72 G C 0.724 175.604 174.900 -0.033 0.000 0.988 72 G CA 0.682 45.756 45.100 -0.043 0.000 0.625 72 G HN 0.712 nan 8.290 nan 0.000 0.527 73 K N -0.290 120.086 120.400 -0.040 0.000 2.262 73 K HA 0.489 4.809 4.320 -0.000 0.000 0.200 73 K C 1.231 177.819 176.600 -0.020 0.000 1.058 73 K CA 1.202 57.472 56.287 -0.027 0.000 0.974 73 K CB 0.482 32.964 32.500 -0.030 0.000 0.910 73 K HN 0.723 nan 8.250 nan 0.000 0.484 74 I N -2.054 118.500 120.570 -0.027 0.000 3.095 74 I HA 0.414 4.584 4.170 -0.000 0.000 0.310 74 I C -1.210 174.897 176.117 -0.018 0.000 1.196 74 I CA -1.481 59.812 61.300 -0.011 0.000 0.985 74 I CB 1.687 39.684 38.000 -0.004 0.000 1.250 74 I HN -0.324 nan 8.210 nan 0.000 0.446 75 K N 3.037 123.444 120.400 0.012 0.000 2.382 75 K HA 0.478 4.798 4.320 -0.000 0.000 0.275 75 K C -0.890 175.718 176.600 0.013 0.000 1.009 75 K CA -0.036 56.265 56.287 0.024 0.000 0.970 75 K CB 0.767 33.309 32.500 0.069 0.000 0.934 75 K HN 0.548 nan 8.250 nan 0.000 0.479 76 L N 4.530 125.756 121.223 0.004 0.000 2.376 76 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 76 L C -0.220 176.805 176.870 0.258 0.000 0.987 76 L CA -0.572 54.281 54.840 0.022 0.000 0.828 76 L CB 1.185 43.024 42.059 -0.367 0.000 1.249 76 L HN 0.396 nan 8.230 nan 0.000 0.409 77 I N 2.893 123.628 120.570 0.275 0.000 2.378 77 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 77 I C 0.223 176.370 176.117 0.051 0.000 0.992 77 I CA -0.477 60.950 61.300 0.212 0.000 1.154 77 I CB 2.020 40.134 38.000 0.190 0.000 1.315 77 I HN 0.614 nan 8.210 nan 0.000 0.448 78 A N 5.933 128.685 122.820 -0.114 0.000 2.253 78 A HA 0.274 4.594 4.320 -0.000 0.000 0.316 78 A C -0.379 176.969 177.584 -0.394 0.000 1.327 78 A CA -0.405 51.348 52.037 -0.474 0.000 0.917 78 A CB 0.043 18.474 19.000 -0.949 0.000 1.162 78 A HN 0.796 nan 8.150 nan 0.000 0.535 79 H N 3.703 122.444 119.070 -0.548 0.000 2.864 79 H HA 0.278 4.834 4.556 -0.000 0.000 0.281 79 H C 0.481 175.672 175.328 -0.228 0.000 1.093 79 H CA 0.654 56.464 56.048 -0.397 0.000 1.453 79 H CB 1.300 30.773 29.762 -0.481 0.000 1.462 79 H HN 0.549 nan 8.280 nan 0.000 0.480 80 V N 2.624 122.171 119.914 -0.612 0.000 3.578 80 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 80 V C 1.080 176.936 176.094 -0.397 0.000 1.376 80 V CA 0.143 62.191 62.300 -0.420 0.000 1.083 80 V CB -0.025 31.628 31.823 -0.285 0.000 0.911 80 V HN 0.683 nan 8.190 nan 0.000 0.433 81 G N -0.024 108.358 108.800 -0.696 0.000 2.340 81 G HA2 0.398 4.358 3.960 -0.000 0.000 0.245 81 G HA3 0.398 4.358 3.960 -0.000 0.000 0.245 81 G C -0.322 174.721 174.900 0.239 0.000 1.294 81 G CA 0.500 45.522 45.100 -0.130 0.000 0.896 81 G HN 0.551 nan 8.290 nan 0.000 0.522 82 C N 0.971 120.411 119.300 0.233 0.000 3.213 82 C HA 0.357 4.817 4.460 -0.000 0.000 0.319 82 C C 1.678 176.715 174.990 0.079 0.000 1.386 82 C CA -0.545 58.621 59.018 0.246 0.000 1.494 82 C CB 1.517 29.332 27.740 0.124 0.000 1.905 82 C HN 0.550 nan 8.230 nan 0.000 0.456 83 V N 1.169 121.014 119.914 -0.114 0.000 2.427 83 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 83 V C 1.339 177.373 176.094 -0.100 0.000 1.051 83 V CA 1.981 64.128 62.300 -0.256 0.000 1.048 83 V CB -0.356 31.273 31.823 -0.322 0.000 0.666 83 V HN 0.878 nan 8.190 nan 0.000 0.456 84 S N -0.374 115.317 115.700 -0.015 0.000 2.548 84 S HA 0.059 4.529 4.470 -0.000 0.000 0.277 84 S C 1.336 175.968 174.600 0.053 0.000 1.315 84 S CA 0.124 58.327 58.200 0.005 0.000 1.050 84 S CB 1.347 64.551 63.200 0.006 0.000 0.918 84 S HN 0.463 nan 8.310 nan 0.000 0.497 85 T N 5.099 119.675 114.554 0.037 0.000 2.737 85 T HA -0.031 4.319 4.350 -0.000 0.000 0.265 85 T C 2.165 176.811 174.700 -0.090 0.000 1.038 85 T CA 1.405 63.494 62.100 -0.019 0.000 1.144 85 T CB -0.657 68.186 68.868 -0.042 0.000 0.866 85 T HN 0.804 nan 8.240 nan 0.000 0.434 86 A N 1.812 124.595 122.820 -0.062 0.000 1.940 86 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 86 A C 2.196 179.744 177.584 -0.060 0.000 1.176 86 A CA 1.682 53.681 52.037 -0.063 0.000 0.631 86 A CB -0.536 18.436 19.000 -0.046 0.000 0.814 86 A HN 0.598 nan 8.150 nan 0.000 0.446 87 E N -0.196 119.979 120.200 -0.041 0.000 2.107 87 E HA -0.086 4.263 4.350 -0.000 0.000 0.191 87 E C 2.250 178.815 176.600 -0.059 0.000 0.982 87 E CA 1.137 57.516 56.400 -0.035 0.000 0.809 87 E CB -0.158 29.539 29.700 -0.006 0.000 0.756 87 E HN 0.586 nan 8.360 nan 0.000 0.459 88 S N 1.302 116.959 115.700 -0.072 0.000 2.382 88 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 88 S C 1.951 176.458 174.600 -0.155 0.000 1.027 88 S CA 0.998 59.124 58.200 -0.124 0.000 0.991 88 S CB -0.144 62.950 63.200 -0.177 0.000 0.823 88 S HN 0.267 nan 8.310 nan 0.000 0.469 89 Q N 0.824 120.535 119.800 -0.148 0.000 2.119 89 Q HA -0.114 4.225 4.340 -0.000 0.000 0.201 89 Q C 2.397 178.327 176.000 -0.117 0.000 0.972 89 Q CA 1.049 56.770 55.803 -0.137 0.000 0.847 89 Q CB -0.174 28.490 28.738 -0.123 0.000 0.903 89 Q HN 0.618 nan 8.270 nan 0.000 0.433 90 Q N 0.365 120.104 119.800 -0.101 0.000 2.050 90 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 90 Q C 2.172 178.102 176.000 -0.116 0.000 0.980 90 Q CA 1.108 56.854 55.803 -0.094 0.000 0.840 90 Q CB -0.121 28.575 28.738 -0.071 0.000 0.898 90 Q HN 0.393 nan 8.270 nan 0.000 0.424 91 L N 0.089 121.239 121.223 -0.122 0.000 2.131 91 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 91 L C 2.484 179.242 176.870 -0.186 0.000 1.092 91 L CA 0.784 55.534 54.840 -0.150 0.000 0.759 91 L CB -0.565 41.401 42.059 -0.155 0.000 0.903 91 L HN 0.231 nan 8.230 nan 0.000 0.435 92 A N 0.115 122.833 122.820 -0.170 0.000 1.902 92 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 92 A C 2.543 180.038 177.584 -0.147 0.000 1.181 92 A CA 1.676 53.617 52.037 -0.160 0.000 0.623 92 A CB -0.652 18.265 19.000 -0.137 0.000 0.818 92 A HN 0.391 nan 8.150 nan 0.000 0.443 93 A N -0.562 122.173 122.820 -0.141 0.000 1.933 93 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 93 A C 2.433 179.897 177.584 -0.201 0.000 1.175 93 A CA 2.090 54.043 52.037 -0.139 0.000 0.628 93 A CB -0.794 18.134 19.000 -0.120 0.000 0.814 93 A HN 0.455 nan 8.150 nan 0.000 0.444 94 S N -0.144 115.404 115.700 -0.253 0.000 2.368 94 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 94 S C 2.318 176.634 174.600 -0.474 0.000 1.029 94 S CA 1.060 58.992 58.200 -0.447 0.000 0.988 94 S CB -0.456 62.535 63.200 -0.348 0.000 0.838 94 S HN 0.797 nan 8.310 nan 0.000 0.462 95 A N 1.924 124.585 122.820 -0.265 0.000 1.940 95 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 95 A C 1.995 179.599 177.584 0.034 0.000 1.176 95 A CA 2.110 54.046 52.037 -0.169 0.000 0.631 95 A CB -0.544 18.261 19.000 -0.325 0.000 0.814 95 A HN 0.398 nan 8.150 nan 0.000 0.446 96 K N 0.432 120.800 120.400 -0.052 0.000 2.002 96 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 96 K C 2.148 178.744 176.600 -0.006 0.000 1.048 96 K CA 1.998 58.281 56.287 -0.007 0.000 0.930 96 K CB -0.391 32.083 32.500 -0.043 0.000 0.714 96 K HN 0.372 nan 8.250 nan 0.000 0.438 97 R N -0.878 119.552 120.500 -0.116 0.000 2.105 97 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 97 R C 1.586 177.901 176.300 0.025 0.000 1.135 97 R CA 1.696 57.723 56.100 -0.122 0.000 0.967 97 R CB -0.587 29.541 30.300 -0.286 0.000 0.861 97 R HN 0.305 nan 8.270 nan 0.000 0.442 98 Y N -0.286 120.084 120.300 0.117 0.000 2.583 98 Y HA 0.292 4.841 4.550 -0.000 0.000 0.293 98 Y C 1.469 177.438 175.900 0.115 0.000 1.157 98 Y CA 0.318 58.507 58.100 0.148 0.000 1.315 98 Y CB -0.103 38.522 38.460 0.275 0.000 1.021 98 Y HN 0.401 nan 8.280 nan 0.000 0.536 99 G N -0.612 108.341 108.800 0.255 0.000 2.171 99 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.238 99 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.238 99 G C -0.090 174.865 174.900 0.090 0.000 1.039 99 G CA -0.481 44.697 45.100 0.131 0.000 0.759 99 G HN 0.140 nan 8.290 nan 0.000 0.501 100 F N 0.543 120.526 119.950 0.054 0.000 2.444 100 F HA 0.316 4.843 4.527 -0.000 0.000 0.331 100 F C 1.661 177.478 175.800 0.028 0.000 1.167 100 F CA 0.153 58.175 58.000 0.037 0.000 1.262 100 F CB 0.572 39.588 39.000 0.027 0.000 1.196 100 F HN 0.054 nan 8.300 nan 0.000 0.583 101 D N 0.782 121.287 120.400 0.175 0.000 2.323 101 D HA 0.242 4.882 4.640 -0.000 0.000 0.209 101 D C 0.257 176.641 176.300 0.139 0.000 0.973 101 D CA 0.747 54.820 54.000 0.121 0.000 0.874 101 D CB 0.383 41.235 40.800 0.086 0.000 0.930 101 D HN 0.410 nan 8.370 nan 0.000 0.521 102 A N 0.033 122.961 122.820 0.180 0.000 2.566 102 A HA 0.505 4.825 4.320 -0.000 0.000 0.290 102 A C -1.099 176.546 177.584 0.102 0.000 1.071 102 A CA -0.690 51.429 52.037 0.136 0.000 0.658 102 A CB 1.088 20.176 19.000 0.148 0.000 1.285 102 A HN -0.032 nan 8.150 nan 0.000 0.427 103 V N -1.843 118.108 119.914 0.061 0.000 3.046 103 V HA 1.008 5.128 4.120 -0.000 0.000 0.316 103 V C -0.113 176.015 176.094 0.058 0.000 1.104 103 V CA -0.141 62.154 62.300 -0.008 0.000 1.006 103 V CB 1.512 33.307 31.823 -0.046 0.000 1.058 103 V HN 1.877 nan 8.190 nan 0.000 0.440 104 S N 0.625 116.342 115.700 0.028 0.000 2.579 104 S HA 0.920 5.390 4.470 -0.000 0.000 0.272 104 S C -0.932 173.754 174.600 0.143 0.000 1.141 104 S CA 0.063 58.380 58.200 0.195 0.000 0.843 104 S CB 1.754 65.157 63.200 0.339 0.000 1.122 104 S HN 2.393 nan 8.310 nan 0.000 0.468 105 A N 2.185 125.239 122.820 0.390 0.000 2.465 105 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 105 A C -0.591 177.389 177.584 0.660 0.000 1.041 105 A CA -0.476 51.750 52.037 0.316 0.000 0.718 105 A CB 1.135 20.160 19.000 0.041 0.000 1.266 105 A HN 1.208 nan 8.150 nan 0.000 0.403 106 V N 2.730 123.157 119.914 0.856 0.000 2.963 106 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 106 V C 1.026 177.374 176.094 0.424 0.000 1.077 106 V CA 0.753 63.388 62.300 0.558 0.000 1.124 106 V CB 1.283 33.355 31.823 0.416 0.000 0.987 106 V HN 1.367 nan 8.190 nan 0.000 0.487 107 T N 6.275 121.039 114.554 0.351 0.000 2.867 107 T HA 0.211 4.560 4.350 -0.000 0.000 0.297 107 T C -2.317 172.590 174.700 0.344 0.000 0.989 107 T CA -0.972 61.342 62.100 0.356 0.000 1.159 107 T CB 0.494 69.495 68.868 0.221 0.000 0.928 107 T HN 0.754 nan 8.240 nan 0.000 0.538 108 P HA 0.085 nan 4.420 nan 0.000 0.262 108 P C -0.424 177.070 177.300 0.323 0.000 1.182 108 P CA -0.119 62.990 63.100 0.015 0.000 0.761 108 P CB 0.157 31.551 31.700 -0.511 0.000 0.795 109 F N 1.690 121.754 119.950 0.190 0.000 2.656 109 F HA 0.529 5.056 4.527 -0.000 0.000 0.394 109 F C 1.604 177.477 175.800 0.121 0.000 1.168 109 F CA -1.316 56.761 58.000 0.128 0.000 1.135 109 F CB -0.446 38.550 39.000 -0.006 0.000 1.480 109 F HN 0.423 nan 8.300 nan 0.000 0.500 110 Y N -1.183 119.201 120.300 0.141 0.000 2.739 110 Y HA -0.381 4.169 4.550 -0.000 0.000 0.479 110 Y C -0.432 175.310 175.900 -0.263 0.000 1.139 110 Y CA 1.553 59.577 58.100 -0.128 0.000 2.846 110 Y CB -1.754 36.494 38.460 -0.353 0.000 1.043 110 Y HN 0.530 nan 8.280 nan 0.000 0.581 111 Y N 3.582 123.800 120.300 -0.136 0.000 2.309 111 Y HA 0.425 4.975 4.550 -0.000 0.000 0.327 111 Y C -1.931 173.507 175.900 -0.770 0.000 1.172 111 Y CA -2.337 55.474 58.100 -0.482 0.000 1.280 111 Y CB -0.087 37.993 38.460 -0.634 0.000 1.234 111 Y HN -0.027 nan 8.280 nan 0.000 0.512 112 P HA 0.204 nan 4.420 nan 0.000 0.281 112 P C -1.247 175.777 177.300 -0.459 0.000 1.252 112 P CA 0.001 62.922 63.100 -0.297 0.000 0.778 112 P CB 0.421 32.039 31.700 -0.137 0.000 0.895 113 F N 0.176 120.153 119.950 0.044 0.000 2.563 113 F HA 0.412 4.939 4.527 -0.000 0.000 0.316 113 F C 0.951 176.775 175.800 0.039 0.000 1.076 113 F CA -0.718 57.233 58.000 -0.081 0.000 0.921 113 F CB 1.318 40.074 39.000 -0.406 0.000 1.209 113 F HN 0.181 nan 8.300 nan 0.000 0.462 114 S N 1.446 117.289 115.700 0.238 0.000 2.600 114 S HA 0.138 4.608 4.470 -0.000 0.000 0.265 114 S C 0.856 175.670 174.600 0.357 0.000 1.325 114 S CA -0.414 57.935 58.200 0.249 0.000 1.002 114 S CB 0.379 63.677 63.200 0.163 0.000 0.921 114 S HN 0.596 nan 8.310 nan 0.000 0.554 115 F N 1.118 121.214 119.950 0.243 0.000 2.171 115 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 115 F C 2.374 178.303 175.800 0.214 0.000 1.090 115 F CA 1.999 60.157 58.000 0.264 0.000 1.293 115 F CB -0.539 38.552 39.000 0.152 0.000 1.013 115 F HN 0.943 nan 8.300 nan 0.000 0.486 116 E N 0.123 120.344 120.200 0.035 0.000 2.077 116 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 116 E C 2.018 178.561 176.600 -0.094 0.000 0.989 116 E CA 1.639 57.991 56.400 -0.081 0.000 0.800 116 E CB -0.169 29.543 29.700 0.020 0.000 0.746 116 E HN 0.606 nan 8.360 nan 0.000 0.452 117 E N -0.572 119.600 120.200 -0.048 0.000 2.106 117 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 117 E C 2.175 178.666 176.600 -0.182 0.000 0.984 117 E CA 0.704 57.030 56.400 -0.123 0.000 0.806 117 E CB -0.107 29.518 29.700 -0.125 0.000 0.750 117 E HN 0.406 nan 8.360 nan 0.000 0.458 118 H N 0.004 119.031 119.070 -0.072 0.000 2.353 118 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 118 H C 2.362 177.725 175.328 0.060 0.000 1.090 118 H CA 1.159 57.204 56.048 -0.004 0.000 1.327 118 H CB -0.314 29.512 29.762 0.107 0.000 1.383 118 H HN 0.271 nan 8.280 nan 0.000 0.508 119 C N 0.879 120.139 119.300 -0.066 0.000 2.432 119 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 119 C C 2.434 177.443 174.990 0.032 0.000 1.249 119 C CA 0.838 59.810 59.018 -0.077 0.000 1.725 119 C CB -0.561 26.997 27.740 -0.304 0.000 2.028 119 C HN 0.556 nan 8.230 nan 0.000 0.477 120 D N -0.811 119.576 120.400 -0.022 0.000 2.218 120 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 120 D C 1.723 178.013 176.300 -0.017 0.000 0.976 120 D CA 1.320 55.306 54.000 -0.024 0.000 0.853 120 D CB -0.563 40.207 40.800 -0.050 0.000 0.939 120 D HN 0.664 nan 8.370 nan 0.000 0.481 121 H N -0.393 118.598 119.070 -0.132 0.000 2.293 121 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 121 H C 1.681 176.896 175.328 -0.188 0.000 1.082 121 H CA 1.697 57.611 56.048 -0.223 0.000 1.308 121 H CB -0.337 29.221 29.762 -0.340 0.000 1.375 121 H HN 0.119 nan 8.280 nan 0.000 0.495 122 Y N 0.501 120.789 120.300 -0.020 0.000 2.224 122 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 122 Y C 2.748 178.598 175.900 -0.083 0.000 1.146 122 Y CA 1.464 59.531 58.100 -0.055 0.000 1.182 122 Y CB -0.119 38.359 38.460 0.030 0.000 0.983 122 Y HN 0.156 nan 8.280 nan 0.000 0.524 123 R N -0.383 120.161 120.500 0.072 0.000 2.081 123 R HA -0.151 4.188 4.340 -0.000 0.000 0.235 123 R C 2.522 178.799 176.300 -0.038 0.000 1.131 123 R CA 1.127 57.237 56.100 0.016 0.000 0.960 123 R CB -0.669 29.633 30.300 0.003 0.000 0.856 123 R HN 0.322 nan 8.270 nan 0.000 0.436 124 A N 1.438 124.205 122.820 -0.087 0.000 1.877 124 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 124 A C 2.175 179.676 177.584 -0.138 0.000 1.186 124 A CA 1.305 53.272 52.037 -0.117 0.000 0.620 124 A CB -0.510 18.399 19.000 -0.152 0.000 0.822 124 A HN 0.183 nan 8.150 nan 0.000 0.443 125 I N -0.436 120.014 120.570 -0.200 0.000 2.252 125 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 125 I C 2.260 178.321 176.117 -0.095 0.000 1.102 125 I CA 1.171 62.359 61.300 -0.187 0.000 1.385 125 I CB -0.349 37.490 38.000 -0.268 0.000 1.064 125 I HN 0.293 nan 8.210 nan 0.000 0.414 126 I N 0.816 121.359 120.570 -0.046 0.000 2.286 126 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 126 I C 2.304 178.406 176.117 -0.025 0.000 1.115 126 I CA 1.513 62.807 61.300 -0.011 0.000 1.392 126 I CB -0.428 37.585 38.000 0.021 0.000 1.065 126 I HN 0.296 nan 8.210 nan 0.000 0.418 127 D N 0.722 121.099 120.400 -0.038 0.000 2.104 127 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 127 D C 2.189 178.461 176.300 -0.046 0.000 0.994 127 D CA 1.670 55.647 54.000 -0.038 0.000 0.830 127 D CB 0.035 40.809 40.800 -0.043 0.000 0.959 127 D HN 0.120 nan 8.370 nan 0.000 0.452 128 S N -0.437 115.225 115.700 -0.064 0.000 2.447 128 S HA 0.003 4.473 4.470 -0.000 0.000 0.233 128 S C 1.929 176.489 174.600 -0.067 0.000 1.006 128 S CA 0.760 58.918 58.200 -0.071 0.000 0.957 128 S CB -0.185 62.959 63.200 -0.093 0.000 0.773 128 S HN 0.465 nan 8.310 nan 0.000 0.507 129 A N 1.155 123.941 122.820 -0.057 0.000 2.209 129 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 129 A C 0.859 178.427 177.584 -0.026 0.000 1.158 129 A CA 0.703 52.713 52.037 -0.045 0.000 0.742 129 A CB -0.496 18.486 19.000 -0.029 0.000 0.790 129 A HN 0.378 nan 8.150 nan 0.000 0.472 130 D N -2.604 117.780 120.400 -0.026 0.000 2.704 130 D HA -0.122 4.518 4.640 -0.000 0.000 0.232 130 D C 1.002 177.299 176.300 -0.005 0.000 1.183 130 D CA 1.951 55.940 54.000 -0.018 0.000 0.647 130 D CB -1.365 39.421 40.800 -0.024 0.000 1.013 130 D HN 1.198 nan 8.370 nan 0.000 0.415 131 G N -1.287 107.514 108.800 0.001 0.000 2.339 131 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.209 131 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.209 131 G C 0.457 175.370 174.900 0.022 0.000 1.015 131 G CA -0.087 45.020 45.100 0.011 0.000 0.635 131 G HN 0.504 nan 8.290 nan 0.000 0.499 132 L N 3.740 124.978 121.223 0.025 0.000 2.453 132 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 132 L C -1.215 175.682 176.870 0.044 0.000 1.182 132 L CA -1.368 53.497 54.840 0.042 0.000 0.858 132 L CB 0.240 42.328 42.059 0.049 0.000 1.120 132 L HN 0.162 nan 8.230 nan 0.000 0.474 133 P HA 0.084 nan 4.420 nan 0.000 0.272 133 P C -0.742 176.604 177.300 0.078 0.000 1.223 133 P CA -0.600 62.536 63.100 0.060 0.000 0.784 133 P CB 1.179 32.917 31.700 0.063 0.000 0.923 134 M N 3.249 122.897 119.600 0.080 0.000 2.264 134 M HA 0.279 4.758 4.480 -0.000 0.000 0.352 134 M C -1.363 175.017 176.300 0.132 0.000 1.173 134 M CA -0.520 54.848 55.300 0.113 0.000 1.075 134 M CB 0.824 33.499 32.600 0.126 0.000 1.621 134 M HN 0.017 nan 8.290 nan 0.000 0.457 135 V N 6.499 126.526 119.914 0.189 0.000 2.294 135 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 135 V C -0.337 175.913 176.094 0.261 0.000 1.027 135 V CA -0.891 61.543 62.300 0.223 0.000 0.823 135 V CB 0.820 32.818 31.823 0.292 0.000 1.030 135 V HN 0.747 nan 8.190 nan 0.000 0.457 136 V N 5.151 125.164 119.914 0.165 0.000 2.763 136 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 136 V C -0.232 176.056 176.094 0.324 0.000 1.059 136 V CA 0.063 62.455 62.300 0.152 0.000 1.138 136 V CB 0.478 32.230 31.823 -0.119 0.000 0.940 136 V HN 0.714 nan 8.190 nan 0.000 0.489 137 Y N 5.590 126.062 120.300 0.286 0.000 2.376 137 Y HA 0.355 4.905 4.550 -0.000 0.000 0.326 137 Y C 0.027 176.048 175.900 0.203 0.000 0.970 137 Y CA -1.780 56.470 58.100 0.251 0.000 1.248 137 Y CB 1.039 39.720 38.460 0.368 0.000 1.117 137 Y HN 0.756 nan 8.280 nan 0.000 0.476 138 N N 7.317 126.215 118.700 0.330 0.000 2.469 138 N HA 0.335 5.075 4.740 -0.000 0.000 0.253 138 N C -1.248 174.274 175.510 0.020 0.000 0.970 138 N CA -0.103 53.014 53.050 0.112 0.000 0.940 138 N CB 0.598 39.142 38.487 0.095 0.000 1.128 138 N HN 0.801 nan 8.380 nan 0.000 0.503 139 I N 6.689 127.185 120.570 -0.125 0.000 2.917 139 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 139 I C -1.835 174.227 176.117 -0.091 0.000 1.510 139 I CA -2.055 59.158 61.300 -0.145 0.000 0.858 139 I CB 1.305 39.110 38.000 -0.324 0.000 1.862 139 I HN 0.430 nan 8.210 nan 0.000 0.615 140 P HA -0.248 nan 4.420 nan 0.000 0.217 140 P C 1.392 178.690 177.300 -0.002 0.000 1.151 140 P CA 1.899 64.996 63.100 -0.004 0.000 0.849 140 P CB 0.214 31.925 31.700 0.019 0.000 0.787 141 A N -0.242 122.597 122.820 0.032 0.000 1.940 141 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 141 A C 2.393 179.969 177.584 -0.014 0.000 1.176 141 A CA 1.510 53.571 52.037 0.039 0.000 0.631 141 A CB -1.249 17.827 19.000 0.126 0.000 0.814 141 A HN 0.201 nan 8.150 nan 0.000 0.446 142 L N -0.830 120.357 121.223 -0.059 0.000 2.470 142 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 142 L C 2.689 179.423 176.870 -0.226 0.000 1.071 142 L CA 1.058 55.818 54.840 -0.134 0.000 0.850 142 L CB -0.182 41.791 42.059 -0.144 0.000 1.040 142 L HN 0.537 nan 8.230 nan 0.000 0.475 143 S N -0.438 115.151 115.700 -0.184 0.000 2.446 143 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 143 S C 1.693 176.285 174.600 -0.014 0.000 1.016 143 S CA 0.736 58.857 58.200 -0.131 0.000 0.943 143 S CB 0.310 63.486 63.200 -0.041 0.000 0.786 143 S HN 0.482 nan 8.310 nan 0.000 0.508 144 G N 0.382 109.167 108.800 -0.025 0.000 2.179 144 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 144 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 144 G C 0.037 174.951 174.900 0.023 0.000 0.977 144 G CA 0.162 45.258 45.100 -0.006 0.000 0.641 144 G HN 0.826 nan 8.290 nan 0.000 0.533 145 V N 1.019 120.957 119.914 0.040 0.000 2.406 145 V HA 0.432 4.552 4.120 -0.000 0.000 0.272 145 V C 0.433 176.535 176.094 0.013 0.000 1.043 145 V CA -0.228 62.101 62.300 0.048 0.000 0.915 145 V CB 1.415 33.269 31.823 0.051 0.000 0.988 145 V HN 0.295 nan 8.190 nan 0.000 0.466 146 K N 6.310 126.717 120.400 0.013 0.000 2.354 146 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 146 K C -0.915 175.674 176.600 -0.018 0.000 1.062 146 K CA -0.308 55.979 56.287 -0.001 0.000 0.971 146 K CB 1.059 33.560 32.500 0.002 0.000 1.305 146 K HN 0.544 nan 8.250 nan 0.000 0.449 147 L N 2.301 123.505 121.223 -0.032 0.000 2.350 147 L HA 0.267 4.606 4.340 -0.000 0.000 0.275 147 L C 1.156 177.973 176.870 -0.088 0.000 1.099 147 L CA -0.614 54.183 54.840 -0.071 0.000 0.808 147 L CB 0.983 43.011 42.059 -0.053 0.000 1.149 147 L HN 0.613 nan 8.230 nan 0.000 0.442 148 T N -0.957 113.512 114.554 -0.142 0.000 2.788 148 T HA 0.155 4.505 4.350 -0.000 0.000 0.280 148 T C 0.892 175.517 174.700 -0.125 0.000 0.984 148 T CA -0.678 61.347 62.100 -0.124 0.000 0.972 148 T CB 1.035 69.818 68.868 -0.142 0.000 1.039 148 T HN 0.479 nan 8.240 nan 0.000 0.530 149 L N 0.433 121.593 121.223 -0.106 0.000 2.056 149 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 149 L C 2.049 178.869 176.870 -0.083 0.000 1.078 149 L CA 1.890 56.675 54.840 -0.091 0.000 0.749 149 L CB -1.107 40.887 42.059 -0.108 0.000 0.901 149 L HN 0.690 nan 8.230 nan 0.000 0.433 150 D N -0.637 119.700 120.400 -0.105 0.000 2.149 150 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 150 D C 2.138 178.351 176.300 -0.146 0.000 0.990 150 D CA 1.440 55.381 54.000 -0.098 0.000 0.839 150 D CB -0.047 40.691 40.800 -0.104 0.000 0.948 150 D HN 0.578 nan 8.370 nan 0.000 0.460 151 Q N 0.007 119.621 119.800 -0.310 0.000 2.079 151 Q HA -0.027 4.312 4.340 -0.000 0.000 0.200 151 Q C 2.507 178.441 176.000 -0.109 0.000 0.974 151 Q CA 0.595 56.045 55.803 -0.589 0.000 0.840 151 Q CB 0.098 28.198 28.738 -1.063 0.000 0.898 151 Q HN 0.340 nan 8.270 nan 0.000 0.430 152 I N 1.250 121.779 120.570 -0.068 0.000 2.286 152 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 152 I C 1.761 177.899 176.117 0.035 0.000 1.115 152 I CA 0.706 62.010 61.300 0.006 0.000 1.392 152 I CB -0.298 37.698 38.000 -0.007 0.000 1.065 152 I HN 0.234 nan 8.210 nan 0.000 0.418 153 N N 0.365 119.106 118.700 0.069 0.000 2.166 153 N HA -0.126 4.613 4.740 -0.000 0.000 0.186 153 N C 1.852 177.433 175.510 0.119 0.000 1.019 153 N CA 1.650 54.800 53.050 0.167 0.000 0.856 153 N CB -0.495 38.098 38.487 0.176 0.000 0.993 153 N HN 0.300 nan 8.380 nan 0.000 0.426 154 T N 2.024 116.657 114.554 0.132 0.000 2.737 154 T HA 0.036 4.386 4.350 -0.000 0.000 0.265 154 T C 2.156 176.938 174.700 0.138 0.000 1.038 154 T CA 0.528 62.736 62.100 0.180 0.000 1.144 154 T CB -0.188 68.882 68.868 0.335 0.000 0.866 154 T HN 0.121 nan 8.240 nan 0.000 0.434 155 L N 1.474 122.792 121.223 0.158 0.000 2.012 155 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 155 L C 2.768 179.580 176.870 -0.097 0.000 1.073 155 L CA 1.270 56.109 54.840 -0.001 0.000 0.748 155 L CB -0.867 41.166 42.059 -0.044 0.000 0.891 155 L HN 0.264 nan 8.230 nan 0.000 0.431 156 V N -3.597 116.250 119.914 -0.111 0.000 2.913 156 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 156 V C 1.972 177.971 176.094 -0.159 0.000 1.098 156 V CA 1.704 63.893 62.300 -0.185 0.000 1.121 156 V CB -1.264 30.356 31.823 -0.338 0.000 0.714 156 V HN 0.608 nan 8.190 nan 0.000 0.487 157 T N -2.308 112.198 114.554 -0.081 0.000 3.105 157 T HA 0.409 4.759 4.350 -0.000 0.000 0.253 157 T C 0.449 175.148 174.700 -0.003 0.000 1.047 157 T CA -0.305 61.781 62.100 -0.023 0.000 0.944 157 T CB -0.442 68.453 68.868 0.045 0.000 1.016 157 T HN 0.398 nan 8.240 nan 0.000 0.544 158 L N 2.008 123.222 121.223 -0.016 0.000 2.461 158 L HA 0.313 4.652 4.340 -0.000 0.000 0.272 158 L C -2.146 174.724 176.870 0.000 0.000 1.197 158 L CA -2.198 52.640 54.840 -0.003 0.000 0.836 158 L CB 0.150 42.201 42.059 -0.012 0.000 1.105 158 L HN -0.020 nan 8.230 nan 0.000 0.477 159 P HA 0.050 nan 4.420 nan 0.000 0.263 159 P C 0.614 177.921 177.300 0.013 0.000 1.195 159 P CA 0.751 63.857 63.100 0.010 0.000 0.762 159 P CB 0.704 32.410 31.700 0.010 0.000 0.799 160 G N 1.543 110.350 108.800 0.013 0.000 2.194 160 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 160 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 160 G C 0.065 174.979 174.900 0.024 0.000 0.987 160 G CA -0.288 44.824 45.100 0.019 0.000 0.635 160 G HN 0.522 nan 8.290 nan 0.000 0.520 161 V N 1.373 121.294 119.914 0.011 0.000 2.488 161 V HA 0.584 4.704 4.120 -0.000 0.000 0.277 161 V C 1.454 177.548 176.094 -0.000 0.000 1.046 161 V CA 0.999 63.302 62.300 0.004 0.000 0.986 161 V CB 1.369 33.169 31.823 -0.038 0.000 0.989 161 V HN 0.655 nan 8.190 nan 0.000 0.475 162 G N 3.047 111.859 108.800 0.021 0.000 3.192 162 G HA2 0.650 4.610 3.960 -0.000 0.000 0.239 162 G HA3 0.650 4.610 3.960 -0.000 0.000 0.239 162 G C 0.172 175.074 174.900 0.004 0.000 1.084 162 G CA 0.719 45.828 45.100 0.016 0.000 0.784 162 G HN 1.054 nan 8.290 nan 0.000 0.540 163 A N -0.795 122.033 122.820 0.014 0.000 2.515 163 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 163 A C -2.458 175.143 177.584 0.029 0.000 1.065 163 A CA -0.576 51.457 52.037 -0.007 0.000 0.641 163 A CB 1.069 20.093 19.000 0.040 0.000 1.306 163 A HN 0.780 nan 8.150 nan 0.000 0.441 164 L N 0.263 121.496 121.223 0.017 0.000 2.438 164 L HA 0.676 5.015 4.340 -0.000 0.000 0.270 164 L C -0.487 176.478 176.870 0.160 0.000 0.972 164 L CA -0.238 54.643 54.840 0.068 0.000 0.831 164 L CB 1.790 43.848 42.059 -0.002 0.000 1.273 164 L HN 0.713 nan 8.230 nan 0.000 0.405 165 K N 3.694 124.209 120.400 0.192 0.000 2.264 165 K HA 0.347 4.667 4.320 -0.000 0.000 0.277 165 K C -0.756 175.925 176.600 0.135 0.000 1.067 165 K CA -0.476 55.890 56.287 0.131 0.000 0.900 165 K CB 0.941 33.324 32.500 -0.195 0.000 1.124 165 K HN 0.704 nan 8.250 nan 0.000 0.469 166 Q N 3.176 123.034 119.800 0.096 0.000 2.571 166 Q HA 0.140 4.480 4.340 -0.000 0.000 0.222 166 Q C -1.198 174.814 176.000 0.019 0.000 1.167 166 Q CA -0.083 55.764 55.803 0.073 0.000 0.966 166 Q CB 0.886 29.660 28.738 0.059 0.000 1.274 166 Q HN 0.451 nan 8.270 nan 0.000 0.552 167 T N 2.524 117.073 114.554 -0.008 0.000 3.364 167 T HA 0.402 4.752 4.350 -0.000 0.000 0.323 167 T C -0.900 173.694 174.700 -0.176 0.000 1.323 167 T CA -0.153 61.794 62.100 -0.256 0.000 1.073 167 T CB -0.093 68.623 68.868 -0.253 0.000 1.150 167 T HN 0.421 nan 8.240 nan 0.000 0.727 168 S N 0.868 116.590 115.700 0.036 0.000 2.533 168 S HA 0.596 5.065 4.470 -0.000 0.000 0.271 168 S C 0.920 175.737 174.600 0.362 0.000 1.143 168 S CA -0.552 57.802 58.200 0.257 0.000 0.891 168 S CB 1.448 64.728 63.200 0.132 0.000 1.105 168 S HN 0.501 nan 8.310 nan 0.000 0.468 169 G N 1.490 110.490 108.800 0.333 0.000 3.141 169 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 169 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 169 G C 0.000 174.971 174.900 0.119 0.000 1.170 169 G CA -0.133 45.081 45.100 0.189 0.000 0.769 169 G HN 0.666 nan 8.290 nan 0.000 0.546 170 D N 1.077 121.549 120.400 0.120 0.000 2.422 170 D HA 0.153 4.793 4.640 -0.000 0.000 0.227 170 D C 1.463 177.827 176.300 0.106 0.000 1.190 170 D CA -0.380 53.681 54.000 0.102 0.000 0.905 170 D CB 0.488 41.339 40.800 0.085 0.000 1.034 170 D HN 0.069 nan 8.370 nan 0.000 0.507 171 L N 3.480 124.770 121.223 0.112 0.000 2.552 171 L HA -0.092 4.248 4.340 -0.000 0.000 0.227 171 L C 1.616 178.579 176.870 0.155 0.000 1.146 171 L CA 0.206 55.110 54.840 0.107 0.000 0.858 171 L CB -0.346 41.763 42.059 0.083 0.000 0.969 171 L HN 0.449 nan 8.230 nan 0.000 0.451 172 Y N 1.271 121.582 120.300 0.018 0.000 2.206 172 Y HA -0.230 4.320 4.550 -0.000 0.000 0.292 172 Y C 2.577 178.484 175.900 0.013 0.000 1.123 172 Y CA 1.543 59.649 58.100 0.011 0.000 1.142 172 Y CB -0.415 38.049 38.460 0.008 0.000 1.006 172 Y HN 0.185 nan 8.280 nan 0.000 0.518 173 Q N -0.551 119.220 119.800 -0.048 0.000 2.167 173 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 173 Q C 2.251 178.218 176.000 -0.055 0.000 0.970 173 Q CA 1.805 57.517 55.803 -0.153 0.000 0.855 173 Q CB -0.175 28.511 28.738 -0.087 0.000 0.911 173 Q HN 0.520 nan 8.270 nan 0.000 0.438 174 M N 0.754 120.362 119.600 0.013 0.000 2.117 174 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 174 M C 1.904 178.215 176.300 0.019 0.000 1.065 174 M CA 1.736 57.050 55.300 0.025 0.000 1.114 174 M CB -0.241 32.385 32.600 0.042 0.000 1.361 174 M HN 0.188 nan 8.290 nan 0.000 0.408 175 E N -0.187 120.036 120.200 0.039 0.000 2.072 175 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 175 E C 1.909 178.518 176.600 0.014 0.000 0.985 175 E CA 1.580 58.006 56.400 0.043 0.000 0.801 175 E CB -0.251 29.506 29.700 0.095 0.000 0.750 175 E HN 0.732 nan 8.360 nan 0.000 0.452 176 Q N 0.107 119.888 119.800 -0.033 0.000 2.084 176 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 176 Q C 2.482 178.449 176.000 -0.055 0.000 0.978 176 Q CA 1.490 57.242 55.803 -0.084 0.000 0.844 176 Q CB -0.086 28.516 28.738 -0.226 0.000 0.898 176 Q HN 0.366 nan 8.270 nan 0.000 0.426 177 I N 0.342 120.902 120.570 -0.017 0.000 2.179 177 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 177 I C 2.543 178.710 176.117 0.083 0.000 1.088 177 I CA 1.007 62.348 61.300 0.069 0.000 1.357 177 I CB -0.193 37.849 38.000 0.070 0.000 1.051 177 I HN 0.112 nan 8.210 nan 0.000 0.409 178 R N 1.568 122.089 120.500 0.036 0.000 2.096 178 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 178 R C 2.268 178.566 176.300 -0.002 0.000 1.127 178 R CA 1.682 57.797 56.100 0.025 0.000 0.968 178 R CB -0.594 29.711 30.300 0.009 0.000 0.861 178 R HN 0.210 nan 8.270 nan 0.000 0.440 179 R N -0.184 120.302 120.500 -0.024 0.000 2.092 179 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 179 R C 1.890 178.129 176.300 -0.102 0.000 1.119 179 R CA 1.823 57.896 56.100 -0.044 0.000 0.970 179 R CB -0.221 30.060 30.300 -0.031 0.000 0.864 179 R HN 0.279 nan 8.270 nan 0.000 0.440 180 E N -0.352 119.737 120.200 -0.184 0.000 2.158 180 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 180 E C -0.314 175.939 176.600 -0.578 0.000 0.982 180 E CA 1.001 57.157 56.400 -0.408 0.000 0.823 180 E CB 0.332 29.697 29.700 -0.559 0.000 0.766 180 E HN 0.433 nan 8.360 nan 0.000 0.468 181 H N -0.645 118.413 119.070 -0.021 0.000 2.541 181 H HA 0.219 4.775 4.556 -0.000 0.000 0.246 181 H C -2.072 173.242 175.328 -0.023 0.000 1.341 181 H CA -1.931 54.105 56.048 -0.020 0.000 1.469 181 H CB 1.300 31.048 29.762 -0.024 0.000 1.472 181 H HN 0.113 nan 8.280 nan 0.000 0.503 182 P HA -0.137 nan 4.420 nan 0.000 0.217 182 P C 0.793 178.106 177.300 0.022 0.000 1.148 182 P CA 1.266 64.378 63.100 0.021 0.000 0.828 182 P CB 0.503 32.206 31.700 0.005 0.000 0.783 183 D N -1.832 118.588 120.400 0.033 0.000 2.369 183 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 183 D C 0.641 176.940 176.300 -0.002 0.000 1.077 183 D CA -0.166 53.842 54.000 0.013 0.000 0.842 183 D CB -0.271 40.537 40.800 0.015 0.000 0.947 183 D HN 0.106 nan 8.370 nan 0.000 0.509 184 L N 1.538 122.766 121.223 0.010 0.000 2.485 184 L HA 0.038 4.378 4.340 -0.000 0.000 0.275 184 L C -0.277 176.540 176.870 -0.089 0.000 1.207 184 L CA -0.029 54.788 54.840 -0.038 0.000 0.855 184 L CB 0.879 42.917 42.059 -0.035 0.000 1.114 184 L HN -0.278 nan 8.230 nan 0.000 0.485 185 V N 6.759 126.587 119.914 -0.142 0.000 2.427 185 V HA 0.208 4.328 4.120 -0.000 0.000 0.268 185 V C -0.055 175.825 176.094 -0.357 0.000 1.046 185 V CA -0.264 61.873 62.300 -0.272 0.000 0.970 185 V CB 0.806 32.447 31.823 -0.303 0.000 1.001 185 V HN 0.606 nan 8.190 nan 0.000 0.476 186 L N 7.592 128.604 121.223 -0.352 0.000 2.377 186 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 186 L C -0.971 175.770 176.870 -0.215 0.000 0.991 186 L CA -0.235 54.463 54.840 -0.237 0.000 0.851 186 L CB 1.071 43.070 42.059 -0.101 0.000 1.218 186 L HN 0.510 nan 8.230 nan 0.000 0.420 187 Y N 2.851 123.145 120.300 -0.010 0.000 2.336 187 Y HA 0.328 4.878 4.550 -0.000 0.000 0.335 187 Y C 0.764 176.661 175.900 -0.006 0.000 1.046 187 Y CA -0.341 57.754 58.100 -0.008 0.000 1.198 187 Y CB 0.627 39.047 38.460 -0.068 0.000 1.182 187 Y HN 0.645 nan 8.280 nan 0.000 0.502 188 N N 1.282 120.102 118.700 0.200 0.000 2.497 188 N HA 0.185 4.925 4.740 -0.000 0.000 0.268 188 N C 0.967 176.548 175.510 0.119 0.000 1.171 188 N CA 0.460 53.601 53.050 0.151 0.000 0.948 188 N CB 0.976 39.568 38.487 0.175 0.000 1.069 188 N HN 0.870 nan 8.380 nan 0.000 0.460 189 G N 2.024 110.836 108.800 0.019 0.000 2.545 189 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.212 189 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.212 189 G C -0.368 174.421 174.900 -0.184 0.000 1.144 189 G CA 0.222 45.235 45.100 -0.144 0.000 0.813 189 G HN 0.547 nan 8.290 nan 0.000 0.531 190 Y N 2.173 122.525 120.300 0.087 0.000 2.454 190 Y HA 0.285 4.835 4.550 -0.000 0.000 0.345 190 Y C 0.808 176.791 175.900 0.138 0.000 0.970 190 Y CA -1.581 56.570 58.100 0.086 0.000 1.204 190 Y CB 1.272 39.781 38.460 0.082 0.000 1.122 190 Y HN 0.017 nan 8.280 nan 0.000 0.514 191 D N 1.090 121.643 120.400 0.256 0.000 2.158 191 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 191 D C 1.690 178.208 176.300 0.363 0.000 0.995 191 D CA 1.577 55.733 54.000 0.259 0.000 0.846 191 D CB 0.053 40.947 40.800 0.157 0.000 0.941 191 D HN 0.688 nan 8.370 nan 0.000 0.456 192 E N 1.009 121.374 120.200 0.274 0.000 2.515 192 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 192 E C 1.679 178.396 176.600 0.195 0.000 1.071 192 E CA 0.466 56.988 56.400 0.204 0.000 0.880 192 E CB -0.476 29.291 29.700 0.111 0.000 0.828 192 E HN 0.571 nan 8.360 nan 0.000 0.540 193 I N -4.923 115.800 120.570 0.255 0.000 4.160 193 I HA 0.277 4.447 4.170 -0.000 0.000 0.325 193 I C 1.263 177.529 176.117 0.249 0.000 1.455 193 I CA -0.747 60.676 61.300 0.205 0.000 1.142 193 I CB -0.223 37.871 38.000 0.156 0.000 1.262 193 I HN -0.255 nan 8.210 nan 0.000 0.483 194 F N 3.288 123.351 119.950 0.188 0.000 2.039 194 F HA -0.369 4.157 4.527 -0.000 0.000 0.296 194 F C 2.545 178.428 175.800 0.138 0.000 1.119 194 F CA 2.813 60.930 58.000 0.195 0.000 1.211 194 F CB -0.391 38.803 39.000 0.324 0.000 0.956 194 F HN 0.241 nan 8.300 nan 0.000 0.496 195 A N -0.698 122.222 122.820 0.167 0.000 1.873 195 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 195 A C 2.362 179.920 177.584 -0.044 0.000 1.193 195 A CA 2.518 54.565 52.037 0.016 0.000 0.629 195 A CB -1.436 17.620 19.000 0.094 0.000 0.826 195 A HN 0.492 nan 8.150 nan 0.000 0.447 196 S N -0.598 115.110 115.700 0.014 0.000 2.382 196 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 196 S C 2.044 176.636 174.600 -0.014 0.000 1.027 196 S CA 1.027 59.232 58.200 0.008 0.000 0.991 196 S CB -0.627 62.595 63.200 0.038 0.000 0.823 196 S HN 0.803 nan 8.310 nan 0.000 0.469 197 G N 1.814 110.600 108.800 -0.024 0.000 2.418 197 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 197 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 197 G C 1.320 176.155 174.900 -0.108 0.000 1.158 197 G CA 0.550 45.628 45.100 -0.037 0.000 0.771 197 G HN 0.424 nan 8.290 nan 0.000 0.545 198 L N -0.393 120.692 121.223 -0.230 0.000 2.046 198 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 198 L C 2.710 179.512 176.870 -0.113 0.000 1.077 198 L CA 0.565 55.269 54.840 -0.227 0.000 0.747 198 L CB -0.496 41.357 42.059 -0.343 0.000 0.896 198 L HN 0.216 nan 8.230 nan 0.000 0.432 199 L N 0.377 121.549 121.223 -0.085 0.000 2.127 199 L HA -0.149 4.190 4.340 -0.000 0.000 0.211 199 L C 2.503 179.359 176.870 -0.023 0.000 1.089 199 L CA 1.883 56.698 54.840 -0.042 0.000 0.757 199 L CB -0.585 41.460 42.059 -0.025 0.000 0.899 199 L HN 0.152 nan 8.230 nan 0.000 0.434 200 A N -1.804 121.005 122.820 -0.019 0.000 2.067 200 A HA 0.371 4.691 4.320 -0.000 0.000 0.217 200 A C 1.881 179.466 177.584 0.002 0.000 1.156 200 A CA 1.090 53.130 52.037 0.006 0.000 0.683 200 A CB -0.405 18.610 19.000 0.024 0.000 0.808 200 A HN 0.645 nan 8.150 nan 0.000 0.455 201 G N -2.705 106.083 108.800 -0.019 0.000 3.246 201 G HA2 0.314 4.274 3.960 -0.000 0.000 0.218 201 G HA3 0.314 4.274 3.960 -0.000 0.000 0.218 201 G C 0.434 175.313 174.900 -0.036 0.000 0.978 201 G CA 0.069 45.158 45.100 -0.019 0.000 0.825 201 G HN 1.195 nan 8.290 nan 0.000 0.546 202 A N 1.221 124.012 122.820 -0.049 0.000 2.483 202 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 202 A C 0.894 178.429 177.584 -0.081 0.000 1.070 202 A CA 1.141 53.141 52.037 -0.062 0.000 0.770 202 A CB 0.237 19.200 19.000 -0.062 0.000 1.008 202 A HN 0.685 nan 8.150 nan 0.000 0.497 203 D N 0.052 120.405 120.400 -0.078 0.000 2.501 203 D HA 0.442 5.082 4.640 -0.000 0.000 0.224 203 D C 0.329 176.620 176.300 -0.016 0.000 1.202 203 D CA 0.552 54.516 54.000 -0.060 0.000 0.829 203 D CB -0.027 40.734 40.800 -0.064 0.000 1.023 203 D HN 0.902 nan 8.370 nan 0.000 0.499 204 G N -1.708 107.109 108.800 0.029 0.000 2.341 204 G HA2 0.584 4.544 3.960 -0.000 0.000 0.299 204 G HA3 0.584 4.544 3.960 -0.000 0.000 0.299 204 G C -1.107 174.019 174.900 0.377 0.000 1.274 204 G CA -0.315 44.915 45.100 0.216 0.000 0.853 204 G HN 0.590 nan 8.290 nan 0.000 0.493 205 G N -1.288 107.852 108.800 0.566 0.000 2.632 205 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 205 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 205 G C -1.841 173.241 174.900 0.303 0.000 1.465 205 G CA -0.583 44.838 45.100 0.535 0.000 0.824 205 G HN 0.811 nan 8.290 nan 0.000 0.509 206 I N 0.756 121.279 120.570 -0.079 0.000 2.478 206 I HA 0.677 4.847 4.170 -0.000 0.000 0.287 206 I C 0.270 175.899 176.117 -0.812 0.000 1.042 206 I CA -0.588 60.401 61.300 -0.519 0.000 1.067 206 I CB 2.306 39.842 38.000 -0.772 0.000 1.233 206 I HN 0.814 nan 8.210 nan 0.000 0.431 207 G N 2.153 110.031 108.800 -1.537 0.000 2.718 207 G HA2 0.367 4.327 3.960 -0.000 0.000 0.295 207 G HA3 0.367 4.327 3.960 -0.000 0.000 0.295 207 G C 0.328 174.681 174.900 -0.911 0.000 1.421 207 G CA -0.080 44.262 45.100 -1.263 0.000 0.902 207 G HN 0.588 nan 8.290 nan 0.000 0.501 208 S N -0.600 114.866 115.700 -0.391 0.000 2.406 208 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 208 S C 2.284 176.838 174.600 -0.076 0.000 1.020 208 S CA 2.162 60.263 58.200 -0.164 0.000 0.965 208 S CB -0.620 62.610 63.200 0.050 0.000 0.798 208 S HN 1.239 nan 8.310 nan 0.000 0.488 209 T N -1.734 112.799 114.554 -0.034 0.000 3.051 209 T HA -0.000 4.350 4.350 -0.000 0.000 0.269 209 T C 1.371 176.188 174.700 0.194 0.000 1.127 209 T CA 0.437 62.599 62.100 0.104 0.000 1.107 209 T CB -0.778 68.197 68.868 0.178 0.000 0.898 209 T HN 0.377 nan 8.240 nan 0.000 0.517 210 Y N 2.446 122.659 120.300 -0.145 0.000 2.403 210 Y HA 0.037 4.586 4.550 -0.000 0.000 0.291 210 Y C 2.403 178.261 175.900 -0.070 0.000 1.143 210 Y CA -0.463 57.548 58.100 -0.148 0.000 1.257 210 Y CB -1.098 37.224 38.460 -0.231 0.000 0.984 210 Y HN 0.355 nan 8.280 nan 0.000 0.550 211 N N 0.652 119.431 118.700 0.131 0.000 2.205 211 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 211 N C 1.702 177.348 175.510 0.226 0.000 1.015 211 N CA 1.899 55.039 53.050 0.151 0.000 0.862 211 N CB -0.154 38.403 38.487 0.115 0.000 0.986 211 N HN 0.561 nan 8.380 nan 0.000 0.429 212 I N -2.510 118.148 120.570 0.147 0.000 4.070 212 I HA 0.248 4.418 4.170 -0.000 0.000 0.328 212 I C 0.983 177.012 176.117 -0.146 0.000 1.298 212 I CA 0.162 61.565 61.300 0.173 0.000 1.173 212 I CB 0.225 38.318 38.000 0.155 0.000 1.051 212 I HN -0.091 nan 8.210 nan 0.000 0.409 213 M N -0.439 118.905 119.600 -0.427 0.000 4.919 213 M HA 0.511 4.991 4.480 -0.000 0.000 0.591 213 M C 0.656 176.411 176.300 -0.908 0.000 2.207 213 M CA -0.148 54.400 55.300 -1.254 0.000 0.471 213 M CB -0.029 32.051 32.600 -0.867 0.000 1.465 213 M HN -0.064 nan 8.290 nan 0.000 0.636 214 G N 1.486 110.016 108.800 -0.450 0.000 2.462 214 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.220 214 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.220 214 G C 0.867 175.637 174.900 -0.216 0.000 1.121 214 G CA 1.317 46.288 45.100 -0.216 0.000 0.758 214 G HN 0.955 nan 8.290 nan 0.000 0.559 215 W N 0.785 122.033 121.300 -0.086 0.000 2.392 215 W HA 0.115 4.775 4.660 -0.000 0.000 0.279 215 W C 2.251 178.694 176.519 -0.125 0.000 1.225 215 W CA 0.513 57.801 57.345 -0.096 0.000 1.233 215 W CB -0.293 29.116 29.460 -0.085 0.000 1.122 215 W HN 0.026 nan 8.180 nan 0.000 0.561 216 R N -0.456 119.690 120.500 -0.589 0.000 2.075 216 R HA -0.135 4.204 4.340 -0.000 0.000 0.232 216 R C 2.109 178.130 176.300 -0.463 0.000 1.126 216 R CA 1.877 57.686 56.100 -0.485 0.000 0.963 216 R CB -0.914 28.943 30.300 -0.739 0.000 0.858 216 R HN 0.268 nan 8.270 nan 0.000 0.435 217 Y N 0.952 120.977 120.300 -0.458 0.000 2.242 217 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 217 Y C 2.609 178.359 175.900 -0.250 0.000 1.137 217 Y CA 0.920 58.659 58.100 -0.602 0.000 1.181 217 Y CB -0.146 37.540 38.460 -1.290 0.000 0.989 217 Y HN 0.001 nan 8.280 nan 0.000 0.527 218 Q N -0.413 119.351 119.800 -0.060 0.000 2.124 218 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 218 Q C 2.605 178.646 176.000 0.068 0.000 0.977 218 Q CA 1.401 57.226 55.803 0.036 0.000 0.850 218 Q CB -0.881 27.882 28.738 0.042 0.000 0.901 218 Q HN 0.606 nan 8.270 nan 0.000 0.429 219 G N 0.917 109.740 108.800 0.039 0.000 2.422 219 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 219 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 219 G C 1.550 176.487 174.900 0.061 0.000 1.146 219 G CA 0.429 45.558 45.100 0.048 0.000 0.769 219 G HN 0.274 nan 8.290 nan 0.000 0.547 220 I N 0.283 120.905 120.570 0.087 0.000 2.315 220 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 220 I C 2.732 178.947 176.117 0.163 0.000 1.117 220 I CA 0.323 61.713 61.300 0.149 0.000 1.404 220 I CB -0.159 38.014 38.000 0.288 0.000 1.071 220 I HN 0.018 nan 8.210 nan 0.000 0.419 221 V N 1.138 121.184 119.914 0.220 0.000 2.295 221 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 221 V C 2.549 178.693 176.094 0.084 0.000 1.049 221 V CA 2.057 64.447 62.300 0.151 0.000 1.024 221 V CB -0.696 31.235 31.823 0.180 0.000 0.648 221 V HN 0.427 nan 8.190 nan 0.000 0.447 222 K N 0.251 120.698 120.400 0.078 0.000 2.002 222 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 222 K C 2.237 178.862 176.600 0.041 0.000 1.048 222 K CA 1.699 58.017 56.287 0.052 0.000 0.930 222 K CB -0.409 32.120 32.500 0.048 0.000 0.714 222 K HN 0.396 nan 8.250 nan 0.000 0.438 223 A N 1.555 124.401 122.820 0.044 0.000 1.892 223 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 223 A C 2.178 179.778 177.584 0.026 0.000 1.188 223 A CA 1.600 53.656 52.037 0.033 0.000 0.631 223 A CB -0.734 18.287 19.000 0.034 0.000 0.822 223 A HN 0.369 nan 8.150 nan 0.000 0.447 224 L N -1.010 120.230 121.223 0.029 0.000 2.141 224 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 224 L C 2.619 179.495 176.870 0.011 0.000 1.094 224 L CA 1.782 56.631 54.840 0.015 0.000 0.763 224 L CB -0.390 41.671 42.059 0.003 0.000 0.908 224 L HN 0.475 nan 8.230 nan 0.000 0.437 225 K N 0.576 120.986 120.400 0.017 0.000 2.217 225 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 225 K C 1.462 178.070 176.600 0.012 0.000 1.051 225 K CA 1.059 57.354 56.287 0.014 0.000 0.952 225 K CB 0.192 32.704 32.500 0.019 0.000 0.736 225 K HN 0.366 nan 8.250 nan 0.000 0.453 226 E N -0.682 119.526 120.200 0.015 0.000 2.479 226 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 226 E C 0.448 177.054 176.600 0.010 0.000 1.049 226 E CA 0.319 56.727 56.400 0.012 0.000 0.870 226 E CB 0.513 30.222 29.700 0.014 0.000 0.944 226 E HN 0.512 nan 8.360 nan 0.000 0.492 227 G N 2.907 111.712 108.800 0.009 0.000 2.198 227 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 227 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 227 G C -0.144 174.761 174.900 0.008 0.000 1.025 227 G CA 0.445 45.549 45.100 0.007 0.000 0.769 227 G HN 0.283 nan 8.290 nan 0.000 0.507 228 D N 0.643 121.050 120.400 0.011 0.000 2.557 228 D HA 0.339 4.979 4.640 -0.000 0.000 0.236 228 D C 1.933 178.240 176.300 0.013 0.000 1.154 228 D CA -0.880 53.126 54.000 0.011 0.000 0.985 228 D CB -0.273 40.535 40.800 0.013 0.000 1.010 228 D HN 0.096 nan 8.370 nan 0.000 0.516 229 I N 1.246 121.822 120.570 0.010 0.000 2.151 229 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 229 I C 2.192 178.317 176.117 0.012 0.000 1.080 229 I CA 1.186 62.492 61.300 0.011 0.000 1.339 229 I CB -0.773 37.231 38.000 0.008 0.000 1.039 229 I HN 0.473 nan 8.210 nan 0.000 0.409 230 Q N 0.134 119.940 119.800 0.010 0.000 2.077 230 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 230 Q C 2.221 178.228 176.000 0.011 0.000 0.989 230 Q CA 2.514 58.323 55.803 0.010 0.000 0.853 230 Q CB -0.169 28.574 28.738 0.008 0.000 0.907 230 Q HN 0.513 nan 8.270 nan 0.000 0.418 231 T N 0.475 115.036 114.554 0.013 0.000 2.821 231 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 231 T C 1.786 176.495 174.700 0.016 0.000 1.046 231 T CA 1.095 63.203 62.100 0.014 0.000 1.139 231 T CB -0.226 68.652 68.868 0.016 0.000 0.871 231 T HN 0.394 nan 8.240 nan 0.000 0.454 232 A N 1.389 124.222 122.820 0.021 0.000 1.902 232 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 232 A C 2.296 179.897 177.584 0.029 0.000 1.181 232 A CA 1.430 53.486 52.037 0.032 0.000 0.623 232 A CB -0.589 18.432 19.000 0.035 0.000 0.818 232 A HN 0.520 nan 8.150 nan 0.000 0.443 233 Q N -0.373 119.440 119.800 0.022 0.000 2.046 233 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 233 Q C 2.092 178.099 176.000 0.011 0.000 0.975 233 Q CA 1.671 57.486 55.803 0.020 0.000 0.836 233 Q CB -0.200 28.548 28.738 0.016 0.000 0.896 233 Q HN 0.651 nan 8.270 nan 0.000 0.428 234 K N 0.505 120.909 120.400 0.006 0.000 2.057 234 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 234 K C 2.094 178.686 176.600 -0.014 0.000 1.049 234 K CA 0.982 57.269 56.287 0.000 0.000 0.931 234 K CB -0.105 32.397 32.500 0.003 0.000 0.714 234 K HN 0.170 nan 8.250 nan 0.000 0.440 235 L N 0.664 121.874 121.223 -0.021 0.000 2.056 235 L HA -0.204 4.135 4.340 -0.000 0.000 0.207 235 L C 2.715 179.528 176.870 -0.095 0.000 1.078 235 L CA 1.053 55.854 54.840 -0.065 0.000 0.749 235 L CB -0.300 41.717 42.059 -0.071 0.000 0.901 235 L HN 0.198 nan 8.230 nan 0.000 0.433 236 Q N -0.101 119.677 119.800 -0.037 0.000 2.079 236 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 236 Q C 2.050 178.044 176.000 -0.010 0.000 0.974 236 Q CA 2.261 58.060 55.803 -0.007 0.000 0.840 236 Q CB -0.307 28.468 28.738 0.062 0.000 0.898 236 Q HN 0.314 nan 8.270 nan 0.000 0.430 237 T N 1.030 115.581 114.554 -0.006 0.000 2.720 237 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 237 T C 1.345 176.036 174.700 -0.016 0.000 1.037 237 T CA 1.405 63.504 62.100 -0.002 0.000 1.144 237 T CB -0.172 68.697 68.868 0.001 0.000 0.864 237 T HN 0.310 nan 8.240 nan 0.000 0.444 238 E N 0.525 120.703 120.200 -0.035 0.000 2.106 238 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 238 E C 2.544 179.105 176.600 -0.065 0.000 0.984 238 E CA 0.592 56.966 56.400 -0.043 0.000 0.806 238 E CB -0.618 29.052 29.700 -0.049 0.000 0.750 238 E HN 0.501 nan 8.360 nan 0.000 0.458 239 C N 1.295 120.529 119.300 -0.110 0.000 2.446 239 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 239 C C 2.345 177.329 174.990 -0.009 0.000 1.275 239 C CA 0.529 59.478 59.018 -0.115 0.000 1.727 239 C CB -1.060 26.551 27.740 -0.216 0.000 2.010 239 C HN 0.401 nan 8.230 nan 0.000 0.486 240 N N 0.871 119.576 118.700 0.008 0.000 2.309 240 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 240 N C 1.673 177.192 175.510 0.014 0.000 1.018 240 N CA 0.919 53.986 53.050 0.028 0.000 0.876 240 N CB -0.296 38.210 38.487 0.032 0.000 0.972 240 N HN 0.559 nan 8.380 nan 0.000 0.434 241 K N 0.046 120.448 120.400 0.004 0.000 2.097 241 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 241 K C 1.732 178.335 176.600 0.005 0.000 1.049 241 K CA 0.728 57.018 56.287 0.004 0.000 0.933 241 K CB -0.039 32.463 32.500 0.003 0.000 0.717 241 K HN -0.014 nan 8.250 nan 0.000 0.442 242 V N 1.598 121.515 119.914 0.004 0.000 2.379 242 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 242 V C 2.117 178.218 176.094 0.013 0.000 1.044 242 V CA 1.485 63.791 62.300 0.009 0.000 1.036 242 V CB -0.297 31.531 31.823 0.007 0.000 0.664 242 V HN 0.261 nan 8.190 nan 0.000 0.453 243 I N 0.106 120.691 120.570 0.025 0.000 2.286 243 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 243 I C 2.249 178.366 176.117 -0.000 0.000 1.115 243 I CA 1.442 62.759 61.300 0.028 0.000 1.392 243 I CB -0.478 37.556 38.000 0.057 0.000 1.065 243 I HN 0.312 nan 8.210 nan 0.000 0.418 244 D N 0.740 121.138 120.400 -0.003 0.000 2.116 244 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 244 D C 1.969 178.244 176.300 -0.041 0.000 0.998 244 D CA 1.242 55.233 54.000 -0.016 0.000 0.836 244 D CB -0.303 40.493 40.800 -0.007 0.000 0.951 244 D HN 0.171 nan 8.370 nan 0.000 0.449 245 L N 0.473 121.671 121.223 -0.042 0.000 2.017 245 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 245 L C 2.110 178.901 176.870 -0.133 0.000 1.073 245 L CA 1.437 56.227 54.840 -0.084 0.000 0.745 245 L CB -0.636 41.396 42.059 -0.045 0.000 0.894 245 L HN 0.047 nan 8.230 nan 0.000 0.432 246 L N -0.901 120.276 121.223 -0.077 0.000 2.191 246 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 246 L C 2.493 179.301 176.870 -0.102 0.000 1.103 246 L CA 1.232 56.027 54.840 -0.076 0.000 0.769 246 L CB -0.495 41.551 42.059 -0.022 0.000 0.908 246 L HN 0.317 nan 8.230 nan 0.000 0.438 247 I N -0.517 120.000 120.570 -0.088 0.000 2.439 247 I HA -0.226 3.943 4.170 -0.000 0.000 0.251 247 I C 2.434 178.486 176.117 -0.108 0.000 1.139 247 I CA 1.091 62.341 61.300 -0.084 0.000 1.438 247 I CB -0.148 37.819 38.000 -0.055 0.000 1.085 247 I HN 0.222 nan 8.210 nan 0.000 0.427 248 K N 0.328 120.629 120.400 -0.165 0.000 2.031 248 K HA -0.122 4.197 4.320 -0.000 0.000 0.205 248 K C 2.164 178.546 176.600 -0.362 0.000 1.049 248 K CA 1.990 58.143 56.287 -0.223 0.000 0.939 248 K CB -0.288 32.040 32.500 -0.286 0.000 0.717 248 K HN 0.409 nan 8.250 nan 0.000 0.438 249 T N -2.027 112.223 114.554 -0.507 0.000 2.985 249 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 249 T C 0.812 175.445 174.700 -0.112 0.000 1.076 249 T CA 0.527 62.380 62.100 -0.413 0.000 1.135 249 T CB 0.128 68.791 68.868 -0.341 0.000 0.890 249 T HN 0.301 nan 8.240 nan 0.000 0.480 250 G N 0.785 109.521 108.800 -0.108 0.000 3.363 250 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.685 250 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.685 250 G C 0.009 174.846 174.900 -0.106 0.000 1.199 250 G CA -0.083 44.974 45.100 -0.072 0.000 0.946 250 G HN 0.340 nan 8.290 nan 0.000 0.558 251 R N 1.269 121.664 120.500 -0.174 0.000 2.082 251 R HA -0.058 4.281 4.340 -0.000 0.000 0.234 251 R C 2.283 178.576 176.300 -0.012 0.000 1.136 251 R CA 2.397 58.412 56.100 -0.141 0.000 0.935 251 R CB -0.297 29.872 30.300 -0.218 0.000 0.842 251 R HN 0.528 nan 8.270 nan 0.000 0.430 252 F N 1.160 121.039 119.950 -0.117 0.000 2.102 252 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 252 F C 2.484 178.197 175.800 -0.145 0.000 1.105 252 F CA 1.630 59.531 58.000 -0.164 0.000 1.239 252 F CB -1.097 37.724 39.000 -0.299 0.000 0.991 252 F HN 0.157 nan 8.300 nan 0.000 0.474 253 R N 0.336 120.852 120.500 0.026 0.000 2.115 253 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 253 R C 2.368 178.682 176.300 0.024 0.000 1.111 253 R CA 1.408 57.513 56.100 0.008 0.000 0.976 253 R CB -1.487 28.814 30.300 0.003 0.000 0.870 253 R HN 0.298 nan 8.270 nan 0.000 0.445 254 G N 1.964 110.777 108.800 0.022 0.000 2.402 254 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 254 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 254 G C 1.548 176.481 174.900 0.055 0.000 1.162 254 G CA 0.534 45.653 45.100 0.031 0.000 0.777 254 G HN 0.166 nan 8.290 nan 0.000 0.539 255 L N -0.006 121.255 121.223 0.062 0.000 2.017 255 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 255 L C 2.975 179.875 176.870 0.050 0.000 1.073 255 L CA 1.327 56.209 54.840 0.071 0.000 0.745 255 L CB -0.275 41.836 42.059 0.086 0.000 0.894 255 L HN 0.158 nan 8.230 nan 0.000 0.432 256 K N -0.763 119.651 120.400 0.024 0.000 2.147 256 K HA -0.133 4.186 4.320 -0.000 0.000 0.205 256 K C 2.042 178.638 176.600 -0.008 0.000 1.049 256 K CA 1.722 58.002 56.287 -0.010 0.000 0.936 256 K CB -0.241 32.239 32.500 -0.034 0.000 0.722 256 K HN 0.304 nan 8.250 nan 0.000 0.446 257 T N 0.887 115.445 114.554 0.006 0.000 2.821 257 T HA -0.080 4.269 4.350 -0.000 0.000 0.267 257 T C 1.998 176.729 174.700 0.052 0.000 1.046 257 T CA 0.932 63.023 62.100 -0.015 0.000 1.139 257 T CB -0.077 68.819 68.868 0.046 0.000 0.871 257 T HN -0.055 nan 8.240 nan 0.000 0.454 258 V N 1.562 121.556 119.914 0.133 0.000 2.343 258 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 258 V C 2.450 178.615 176.094 0.119 0.000 1.051 258 V CA 1.397 63.816 62.300 0.198 0.000 1.036 258 V CB -0.621 31.296 31.823 0.157 0.000 0.654 258 V HN 0.442 nan 8.190 nan 0.000 0.451 259 L N -0.565 120.684 121.223 0.044 0.000 2.131 259 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 259 L C 2.558 179.383 176.870 -0.075 0.000 1.092 259 L CA 1.736 56.546 54.840 -0.050 0.000 0.759 259 L CB -0.735 41.288 42.059 -0.059 0.000 0.903 259 L HN 0.475 nan 8.230 nan 0.000 0.435 260 H N -0.416 118.554 119.070 -0.166 0.000 2.293 260 H HA -0.217 4.338 4.556 -0.000 0.000 0.300 260 H C 1.892 177.099 175.328 -0.202 0.000 1.082 260 H CA 1.904 57.808 56.048 -0.240 0.000 1.308 260 H CB -0.252 29.281 29.762 -0.382 0.000 1.375 260 H HN 0.214 nan 8.280 nan 0.000 0.495 261 Y N -0.308 119.923 120.300 -0.115 0.000 2.574 261 Y HA -0.051 4.499 4.550 -0.000 0.000 0.294 261 Y C 1.961 177.779 175.900 -0.137 0.000 1.142 261 Y CA 0.771 58.776 58.100 -0.159 0.000 1.314 261 Y CB -0.325 38.118 38.460 -0.029 0.000 0.991 261 Y HN 0.317 nan 8.280 nan 0.000 0.555 262 M N -0.602 118.986 119.600 -0.021 0.000 2.431 262 M HA 0.025 4.505 4.480 -0.000 0.000 0.237 262 M C -0.300 175.895 176.300 -0.174 0.000 1.130 262 M CA 0.456 55.705 55.300 -0.084 0.000 1.002 262 M CB 0.277 32.785 32.600 -0.152 0.000 1.524 262 M HN 0.071 nan 8.290 nan 0.000 0.482 263 D N -0.133 120.158 120.400 -0.181 0.000 2.800 263 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 263 D C 0.638 176.829 176.300 -0.181 0.000 1.137 263 D CA 0.332 54.229 54.000 -0.172 0.000 0.718 263 D CB -1.314 39.418 40.800 -0.114 0.000 1.084 263 D HN 0.230 nan 8.370 nan 0.000 0.432 264 V N -1.061 118.719 119.914 -0.223 0.000 2.743 264 V HA 0.048 4.167 4.120 -0.000 0.000 0.237 264 V C 1.133 177.154 176.094 -0.122 0.000 1.113 264 V CA 0.468 62.630 62.300 -0.230 0.000 1.141 264 V CB 0.810 32.386 31.823 -0.411 0.000 0.873 264 V HN 0.065 nan 8.190 nan 0.000 0.486 265 V N 0.954 120.818 119.914 -0.083 0.000 2.394 265 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 265 V C 1.193 177.334 176.094 0.079 0.000 1.031 265 V CA 0.268 62.552 62.300 -0.026 0.000 0.881 265 V CB 1.288 33.087 31.823 -0.040 0.000 0.982 265 V HN 0.349 nan 8.190 nan 0.000 0.451 266 S N 3.614 119.340 115.700 0.044 0.000 2.345 266 S HA -0.010 4.460 4.470 -0.000 0.000 0.220 266 S C 0.578 175.186 174.600 0.013 0.000 1.031 266 S CA 0.908 59.156 58.200 0.079 0.000 0.996 266 S CB 0.154 63.370 63.200 0.027 0.000 0.882 266 S HN 0.551 nan 8.310 nan 0.000 0.445 267 V N 3.539 123.417 119.914 -0.060 0.000 2.409 267 V HA 0.298 4.418 4.120 -0.000 0.000 0.290 267 V C -2.241 173.779 176.094 -0.123 0.000 1.017 267 V CA -1.609 60.608 62.300 -0.138 0.000 0.841 267 V CB 1.670 33.462 31.823 -0.052 0.000 1.003 267 V HN 0.182 nan 8.190 nan 0.000 0.426 268 P HA 0.140 nan 4.420 nan 0.000 0.258 268 P C -0.025 177.247 177.300 -0.045 0.000 1.559 268 P CA 0.078 63.102 63.100 -0.127 0.000 0.855 268 P CB 0.216 31.804 31.700 -0.187 0.000 1.594 269 L N -0.309 120.920 121.223 0.010 0.000 2.399 269 L HA 0.302 4.642 4.340 -0.000 0.000 0.266 269 L C 0.852 177.829 176.870 0.179 0.000 1.114 269 L CA -0.527 54.358 54.840 0.074 0.000 0.804 269 L CB 0.823 42.927 42.059 0.074 0.000 1.146 269 L HN 0.048 nan 8.230 nan 0.000 0.451 270 C N 1.026 120.418 119.300 0.153 0.000 2.407 270 C HA 0.482 4.942 4.460 -0.000 0.000 0.366 270 C C 0.498 175.597 174.990 0.182 0.000 1.213 270 C CA -0.777 58.359 59.018 0.196 0.000 2.011 270 C CB 1.815 29.534 27.740 -0.034 0.000 2.306 270 C HN 0.736 nan 8.230 nan 0.000 0.527 271 R N 1.424 122.024 120.500 0.165 0.000 2.410 271 R HA 0.242 4.582 4.340 -0.000 0.000 0.288 271 R C -0.165 176.241 176.300 0.178 0.000 1.051 271 R CA -0.495 55.607 56.100 0.004 0.000 1.021 271 R CB 0.572 30.755 30.300 -0.195 0.000 1.032 271 R HN 0.526 nan 8.270 nan 0.000 0.481 272 K N 3.122 123.561 120.400 0.065 0.000 2.469 272 K HA -0.003 4.317 4.320 -0.000 0.000 0.274 272 K C -1.351 175.258 176.600 0.015 0.000 0.983 272 K CA -0.943 55.376 56.287 0.053 0.000 0.974 272 K CB 0.304 32.810 32.500 0.009 0.000 0.913 272 K HN 0.494 nan 8.250 nan 0.000 0.493 273 P HA -0.044 nan 4.420 nan 0.000 0.239 273 P C -0.148 177.117 177.300 -0.058 0.000 1.184 273 P CA 0.228 63.282 63.100 -0.077 0.000 0.760 273 P CB 0.132 31.756 31.700 -0.127 0.000 0.884 274 F N 1.461 121.438 119.950 0.044 0.000 2.538 274 F HA 0.320 4.847 4.527 -0.000 0.000 0.371 274 F C 1.819 177.646 175.800 0.044 0.000 1.087 274 F CA 0.415 58.449 58.000 0.057 0.000 1.250 274 F CB 0.197 39.256 39.000 0.098 0.000 1.110 274 F HN -0.090 nan 8.300 nan 0.000 0.570 275 G N 3.860 112.807 108.800 0.245 0.000 2.535 275 G HA2 0.582 4.541 3.960 -0.000 0.000 0.303 275 G HA3 0.582 4.541 3.960 -0.000 0.000 0.303 275 G C -2.546 172.440 174.900 0.144 0.000 1.237 275 G CA -1.235 43.954 45.100 0.150 0.000 0.986 275 G HN 0.423 nan 8.290 nan 0.000 0.494 276 P HA 0.295 nan 4.420 nan 0.000 0.277 276 P C -0.342 177.016 177.300 0.097 0.000 1.271 276 P CA -0.418 62.731 63.100 0.082 0.000 0.795 276 P CB 1.127 32.861 31.700 0.057 0.000 1.101 277 V N 1.238 121.208 119.914 0.094 0.000 2.614 277 V HA 0.036 4.156 4.120 -0.000 0.000 0.291 277 V C 0.870 177.056 176.094 0.155 0.000 1.049 277 V CA -0.006 62.377 62.300 0.139 0.000 1.038 277 V CB 0.288 32.193 31.823 0.137 0.000 0.980 277 V HN 0.588 nan 8.190 nan 0.000 0.481 278 D N 3.436 123.968 120.400 0.220 0.000 2.401 278 D HA 0.014 4.654 4.640 -0.000 0.000 0.254 278 D C 1.238 177.575 176.300 0.061 0.000 1.192 278 D CA 0.209 54.272 54.000 0.106 0.000 0.885 278 D CB 0.986 41.806 40.800 0.034 0.000 1.147 278 D HN 0.663 nan 8.370 nan 0.000 0.478 279 E N 2.753 122.968 120.200 0.024 0.000 2.233 279 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 279 E C 1.682 178.272 176.600 -0.016 0.000 1.004 279 E CA 1.055 57.471 56.400 0.028 0.000 0.819 279 E CB 0.022 29.733 29.700 0.019 0.000 0.738 279 E HN 0.621 nan 8.360 nan 0.000 0.478 280 K N 0.003 120.317 120.400 -0.144 0.000 2.362 280 K HA -0.153 4.167 4.320 -0.000 0.000 0.200 280 K C 1.009 177.498 176.600 -0.185 0.000 1.046 280 K CA 1.177 57.335 56.287 -0.214 0.000 0.952 280 K CB -0.073 32.215 32.500 -0.353 0.000 0.753 280 K HN 0.151 nan 8.250 nan 0.000 0.466 281 Y N 1.308 121.637 120.300 0.048 0.000 2.500 281 Y HA 0.203 4.753 4.550 -0.000 0.000 0.270 281 Y C 1.827 177.770 175.900 0.071 0.000 1.134 281 Y CA -0.376 57.756 58.100 0.053 0.000 1.293 281 Y CB -0.077 38.417 38.460 0.057 0.000 1.063 281 Y HN -0.092 nan 8.280 nan 0.000 0.534 282 L N 0.317 121.670 121.223 0.216 0.000 2.043 282 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 282 L C -0.383 176.546 176.870 0.097 0.000 1.075 282 L CA 1.532 56.498 54.840 0.209 0.000 0.752 282 L CB -1.777 40.406 42.059 0.206 0.000 0.891 282 L HN 0.167 nan 8.230 nan 0.000 0.432 283 P HA -0.178 nan 4.420 nan 0.000 0.215 283 P C 1.324 178.624 177.300 -0.000 0.000 1.157 283 P CA 1.357 64.456 63.100 -0.001 0.000 0.868 283 P CB 0.042 31.750 31.700 0.013 0.000 0.788 284 E N -0.671 119.566 120.200 0.061 0.000 2.072 284 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 284 E C 2.029 178.660 176.600 0.052 0.000 0.985 284 E CA 0.876 57.313 56.400 0.063 0.000 0.801 284 E CB -0.626 29.139 29.700 0.108 0.000 0.750 284 E HN 0.234 nan 8.360 nan 0.000 0.452 285 L N 0.951 122.228 121.223 0.090 0.000 2.093 285 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 285 L C 2.617 179.519 176.870 0.054 0.000 1.085 285 L CA 1.083 55.999 54.840 0.127 0.000 0.755 285 L CB -0.271 41.935 42.059 0.244 0.000 0.904 285 L HN 0.042 nan 8.230 nan 0.000 0.435 286 K N 0.393 120.678 120.400 -0.192 0.000 2.057 286 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 286 K C 2.172 178.638 176.600 -0.223 0.000 1.050 286 K CA 1.186 57.129 56.287 -0.572 0.000 0.935 286 K CB -0.055 31.924 32.500 -0.870 0.000 0.715 286 K HN 0.240 nan 8.250 nan 0.000 0.439 287 A N 1.334 124.082 122.820 -0.120 0.000 1.933 287 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 287 A C 2.020 179.602 177.584 -0.004 0.000 1.175 287 A CA 1.325 53.331 52.037 -0.051 0.000 0.628 287 A CB -0.583 18.402 19.000 -0.025 0.000 0.814 287 A HN 0.393 nan 8.150 nan 0.000 0.444 288 L N -0.220 121.015 121.223 0.020 0.000 2.046 288 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 288 L C 2.648 179.569 176.870 0.085 0.000 1.077 288 L CA 2.205 57.079 54.840 0.056 0.000 0.747 288 L CB -0.927 41.172 42.059 0.067 0.000 0.896 288 L HN 0.334 nan 8.230 nan 0.000 0.432 289 A N -0.920 121.955 122.820 0.092 0.000 1.883 289 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 289 A C 2.172 179.818 177.584 0.103 0.000 1.186 289 A CA 1.992 54.107 52.037 0.130 0.000 0.624 289 A CB -0.651 18.450 19.000 0.168 0.000 0.822 289 A HN 0.688 nan 8.150 nan 0.000 0.444 290 Q N -1.009 118.820 119.800 0.048 0.000 2.119 290 Q HA -0.239 4.100 4.340 -0.000 0.000 0.201 290 Q C 2.326 178.357 176.000 0.051 0.000 0.972 290 Q CA 1.519 57.343 55.803 0.034 0.000 0.847 290 Q CB -0.220 28.515 28.738 -0.006 0.000 0.903 290 Q HN 0.898 nan 8.270 nan 0.000 0.433 291 Q N 0.994 120.829 119.800 0.059 0.000 2.084 291 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 291 Q C 2.028 178.097 176.000 0.115 0.000 0.978 291 Q CA 0.995 56.840 55.803 0.070 0.000 0.844 291 Q CB -0.002 28.775 28.738 0.065 0.000 0.898 291 Q HN 0.388 nan 8.270 nan 0.000 0.426 292 L N -0.083 121.242 121.223 0.170 0.000 2.056 292 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 292 L C 2.657 179.663 176.870 0.226 0.000 1.078 292 L CA 0.956 55.977 54.840 0.301 0.000 0.749 292 L CB -0.320 41.969 42.059 0.385 0.000 0.901 292 L HN 0.365 nan 8.230 nan 0.000 0.433 293 M N -1.007 118.686 119.600 0.156 0.000 2.117 293 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 293 M C 2.354 178.659 176.300 0.008 0.000 1.065 293 M CA 1.469 56.819 55.300 0.084 0.000 1.114 293 M CB -0.355 32.295 32.600 0.082 0.000 1.361 293 M HN 0.241 nan 8.290 nan 0.000 0.408 294 Q N 0.198 120.010 119.800 0.021 0.000 2.119 294 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 294 Q C 1.750 177.730 176.000 -0.033 0.000 0.972 294 Q CA 1.412 57.212 55.803 -0.006 0.000 0.847 294 Q CB -0.486 28.258 28.738 0.009 0.000 0.903 294 Q HN 0.624 nan 8.270 nan 0.000 0.433 295 E N 0.662 120.854 120.200 -0.013 0.000 2.077 295 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 295 E C 0.466 176.938 176.600 -0.214 0.000 0.989 295 E CA 0.330 56.706 56.400 -0.039 0.000 0.800 295 E CB 0.283 30.047 29.700 0.107 0.000 0.746 295 E HN 0.216 nan 8.360 nan 0.000 0.452 296 R N 0.000 120.278 120.500 -0.370 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.768 56.100 -0.553 0.000 0.921 296 R CB 0.000 29.927 30.300 -0.622 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535