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 3ldn_1_A DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL SG 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.189 176.300 -0.185 0.000 2.045 26 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 26 D CB 0.000 40.757 40.800 -0.073 0.000 0.688 27 V N -0.116 119.625 119.914 -0.287 0.000 2.951 27 V HA 0.589 4.841 4.120 0.221 0.000 0.255 27 V C 1.626 177.552 176.094 -0.280 0.000 1.088 27 V CA 1.495 63.436 62.300 -0.598 0.000 1.109 27 V CB -0.789 30.715 31.823 -0.533 0.000 0.724 27 V HN 0.809 nan 8.190 nan 0.000 0.471 28 G N 0.760 109.486 108.800 -0.124 0.000 2.539 28 G HA2 -0.248 3.845 3.960 0.221 0.000 0.256 28 G HA3 -0.248 3.845 3.960 0.221 0.000 0.256 28 G C -0.052 174.842 174.900 -0.011 0.000 1.233 28 G CA 0.048 45.126 45.100 -0.036 0.000 0.936 28 G HN 0.788 nan 8.290 nan 0.000 0.571 29 T N 1.143 115.712 114.554 0.025 0.000 2.723 29 T HA 0.465 4.948 4.350 0.221 0.000 0.297 29 T C 0.599 175.333 174.700 0.057 0.000 0.925 29 T CA 0.455 62.581 62.100 0.045 0.000 1.030 29 T CB 1.068 69.972 68.868 0.060 0.000 0.905 29 T HN 1.620 nan 8.240 nan 0.000 0.502 30 V N 5.979 125.924 119.914 0.051 0.000 2.583 30 V HA 0.614 4.867 4.120 0.221 0.000 0.287 30 V C 0.223 176.350 176.094 0.056 0.000 1.051 30 V CA -0.501 61.840 62.300 0.068 0.000 1.010 30 V CB 0.718 32.582 31.823 0.068 0.000 0.988 30 V HN 0.686 nan 8.190 nan 0.000 0.478 31 V N 3.970 123.915 119.914 0.052 0.000 2.834 31 V HA 0.951 5.204 4.120 0.221 0.000 0.313 31 V C 0.524 176.626 176.094 0.013 0.000 1.060 31 V CA -0.017 62.300 62.300 0.028 0.000 0.989 31 V CB 1.267 33.104 31.823 0.023 0.000 1.041 31 V HN 1.236 nan 8.190 nan 0.000 0.459 32 G N 3.023 111.820 108.800 -0.006 0.000 2.384 32 G HA2 0.672 4.765 3.960 0.221 0.000 0.316 32 G HA3 0.672 4.765 3.960 0.221 0.000 0.316 32 G C -0.818 174.070 174.900 -0.019 0.000 1.160 32 G CA -0.619 44.473 45.100 -0.014 0.000 0.936 32 G HN 0.771 nan 8.290 nan 0.000 0.455 33 I N 2.385 122.945 120.570 -0.016 0.000 2.354 33 I HA 0.146 4.448 4.170 0.221 0.000 0.286 33 I C -0.689 175.415 176.117 -0.022 0.000 1.007 33 I CA -0.814 60.476 61.300 -0.016 0.000 1.167 33 I CB 1.965 39.958 38.000 -0.011 0.000 1.320 33 I HN 0.325 nan 8.210 nan 0.000 0.458 34 D N 7.154 127.543 120.400 -0.018 0.000 2.344 34 D HA 0.088 4.860 4.640 0.221 0.000 0.253 34 D C -0.672 175.621 176.300 -0.010 0.000 1.255 34 D CA -0.236 53.752 54.000 -0.021 0.000 0.894 34 D CB 0.936 41.732 40.800 -0.007 0.000 1.067 34 D HN 0.202 nan 8.370 nan 0.000 0.492 35 L N 5.173 126.380 121.223 -0.028 0.000 2.315 35 L HA 0.522 4.994 4.340 0.221 0.000 0.278 35 L C 0.339 177.199 176.870 -0.017 0.000 1.088 35 L CA -0.286 54.545 54.840 -0.014 0.000 0.899 35 L CB 0.601 42.650 42.059 -0.017 0.000 1.277 35 L HN 0.371 nan 8.230 nan 0.000 0.431 36 G N 1.982 110.793 108.800 0.018 0.000 2.437 36 G HA2 0.386 4.478 3.960 0.221 0.000 0.319 36 G HA3 0.386 4.478 3.960 0.221 0.000 0.319 36 G C 0.599 175.526 174.900 0.045 0.000 1.158 36 G CA 0.037 45.155 45.100 0.030 0.000 0.899 36 G HN 0.574 nan 8.290 nan 0.000 0.502 37 T N 0.206 114.790 114.554 0.049 0.000 2.684 37 T HA -0.198 4.285 4.350 0.221 0.000 0.267 37 T C 2.619 177.362 174.700 0.071 0.000 1.036 37 T CA 2.491 64.631 62.100 0.067 0.000 1.148 37 T CB -0.288 68.621 68.868 0.069 0.000 0.863 37 T HN 0.743 nan 8.240 nan 0.000 0.436 38 T N -2.097 112.495 114.554 0.063 0.000 3.038 38 T HA 0.234 4.716 4.350 0.221 0.000 0.244 38 T C 0.171 174.749 174.700 -0.203 0.000 1.016 38 T CA -0.248 61.846 62.100 -0.010 0.000 1.098 38 T CB -0.048 68.816 68.868 -0.007 0.000 0.954 38 T HN 0.337 nan 8.240 nan 0.000 0.469 39 Y N 0.885 121.233 120.300 0.079 0.000 2.477 39 Y HA 0.692 5.374 4.550 0.221 0.000 0.347 39 Y C -0.140 175.778 175.900 0.031 0.000 0.981 39 Y CA -1.037 57.094 58.100 0.050 0.000 1.033 39 Y CB 2.650 41.126 38.460 0.026 0.000 1.245 39 Y HN 0.051 nan 8.280 nan 0.000 0.455 40 S N 1.084 116.900 115.700 0.195 0.000 2.621 40 S HA 0.709 5.311 4.470 0.221 0.000 0.302 40 S C -1.383 173.268 174.600 0.086 0.000 1.093 40 S CA -0.617 57.646 58.200 0.105 0.000 1.017 40 S CB 1.850 65.087 63.200 0.061 0.000 1.077 40 S HN 0.719 nan 8.310 nan 0.000 0.517 41 C N 1.957 121.281 119.300 0.040 0.000 2.783 41 C HA 0.819 5.411 4.460 0.221 0.000 0.312 41 C C -0.899 174.086 174.990 -0.009 0.000 1.182 41 C CA -0.304 58.721 59.018 0.011 0.000 1.432 41 C CB 0.845 28.588 27.740 0.006 0.000 1.933 41 C HN 0.714 nan 8.230 nan 0.000 0.473 42 V N 5.022 124.918 119.914 -0.030 0.000 2.588 42 V HA 0.956 5.208 4.120 0.221 0.000 0.304 42 V C 0.130 176.172 176.094 -0.087 0.000 1.042 42 V CA 0.702 62.975 62.300 -0.045 0.000 0.877 42 V CB 1.725 33.526 31.823 -0.036 0.000 0.996 42 V HN 1.238 nan 8.190 nan 0.000 0.425 43 G N 3.558 112.305 108.800 -0.088 0.000 2.630 43 G HA2 0.758 4.851 3.960 0.221 0.000 0.296 43 G HA3 0.758 4.851 3.960 0.221 0.000 0.296 43 G C -1.718 173.119 174.900 -0.106 0.000 1.285 43 G CA -0.574 44.445 45.100 -0.136 0.000 0.958 43 G HN 1.125 nan 8.290 nan 0.000 0.479 44 V N -0.141 119.699 119.914 -0.123 0.000 3.087 44 V HA 0.693 4.945 4.120 0.221 0.000 0.306 44 V C -1.732 174.367 176.094 0.009 0.000 1.187 44 V CA -1.028 61.256 62.300 -0.026 0.000 0.999 44 V CB 2.209 34.041 31.823 0.016 0.000 1.049 44 V HN 0.722 nan 8.190 nan 0.000 0.431 45 F N 5.023 124.930 119.950 -0.072 0.000 2.404 45 F HA 0.704 5.362 4.527 0.220 0.000 0.358 45 F C 0.016 175.807 175.800 -0.015 0.000 1.120 45 F CA -0.017 57.942 58.000 -0.067 0.000 1.144 45 F CB 0.688 39.650 39.000 -0.064 0.000 1.133 45 F HN 0.488 nan 8.300 nan 0.000 0.495 46 K N 5.167 125.359 120.400 -0.346 0.000 2.565 46 K HA 0.318 4.771 4.320 0.221 0.000 0.249 46 K C -0.625 175.787 176.600 -0.313 0.000 0.958 46 K CA -0.559 55.622 56.287 -0.177 0.000 0.806 46 K CB 0.803 33.308 32.500 0.008 0.000 1.194 46 K HN 0.608 nan 8.250 nan 0.000 0.434 47 N N 3.201 121.780 118.700 -0.201 0.000 2.738 47 N HA -0.176 4.697 4.740 0.221 0.000 0.249 47 N C 0.366 175.729 175.510 -0.245 0.000 1.047 47 N CA 1.646 54.597 53.050 -0.165 0.000 0.707 47 N CB -1.283 37.134 38.487 -0.117 0.000 0.937 47 N HN 1.142 nan 8.380 nan 0.000 0.545 48 G N -0.877 107.726 108.800 -0.328 0.000 2.155 48 G HA2 -0.357 3.736 3.960 0.221 0.000 0.257 48 G HA3 -0.357 3.736 3.960 0.221 0.000 0.257 48 G C 0.097 174.636 174.900 -0.601 0.000 0.983 48 G CA 0.892 45.841 45.100 -0.252 0.000 0.676 48 G HN 0.767 nan 8.290 nan 0.000 0.528 49 R N -0.998 118.775 120.500 -1.212 0.000 2.604 49 R HA 0.513 4.986 4.340 0.221 0.000 0.270 49 R C -0.220 175.584 176.300 -0.827 0.000 1.052 49 R CA -0.750 54.902 56.100 -0.747 0.000 0.902 49 R CB 1.673 31.775 30.300 -0.330 0.000 1.233 49 R HN 0.137 nan 8.270 nan 0.000 0.455 50 V N 3.700 123.360 119.914 -0.424 0.000 2.585 50 V HA 0.099 4.352 4.120 0.221 0.000 0.296 50 V C -0.033 175.853 176.094 -0.347 0.000 1.035 50 V CA 0.383 62.443 62.300 -0.400 0.000 1.084 50 V CB 1.104 32.445 31.823 -0.803 0.000 0.953 50 V HN 0.610 nan 8.190 nan 0.000 0.483 51 E N 4.576 124.603 120.200 -0.289 0.000 2.145 51 E HA 0.401 4.884 4.350 0.221 0.000 0.270 51 E C -0.704 175.714 176.600 -0.303 0.000 0.906 51 E CA -0.719 55.520 56.400 -0.268 0.000 0.761 51 E CB 2.022 31.562 29.700 -0.267 0.000 1.116 51 E HN 0.368 nan 8.360 nan 0.000 0.408 52 I N 4.304 124.737 120.570 -0.228 0.000 2.396 52 I HA 0.227 4.530 4.170 0.221 0.000 0.289 52 I C 0.712 176.679 176.117 -0.250 0.000 1.056 52 I CA -0.430 60.754 61.300 -0.194 0.000 1.365 52 I CB 0.020 37.966 38.000 -0.090 0.000 1.407 52 I HN 0.372 nan 8.210 nan 0.000 0.509 53 I N 5.382 125.782 120.570 -0.283 0.000 2.365 53 I HA 0.341 4.643 4.170 0.221 0.000 0.291 53 I C 0.786 176.816 176.117 -0.146 0.000 1.004 53 I CA -0.350 60.758 61.300 -0.319 0.000 1.311 53 I CB 1.296 39.074 38.000 -0.370 0.000 1.401 53 I HN 0.640 nan 8.210 nan 0.000 0.491 54 A N 5.524 128.287 122.820 -0.096 0.000 2.340 54 A HA 0.403 4.856 4.320 0.221 0.000 0.268 54 A C 0.002 177.580 177.584 -0.011 0.000 1.100 54 A CA -0.596 51.418 52.037 -0.038 0.000 0.803 54 A CB 0.213 19.202 19.000 -0.018 0.000 1.043 54 A HN 0.838 nan 8.150 nan 0.000 0.488 55 N N 0.666 119.363 118.700 -0.006 0.000 2.418 55 N HA 0.098 4.971 4.740 0.221 0.000 0.283 55 N C 0.438 175.953 175.510 0.009 0.000 1.267 55 N CA -0.043 53.010 53.050 0.004 0.000 0.975 55 N CB 0.158 38.648 38.487 0.005 0.000 1.167 55 N HN 0.587 nan 8.380 nan 0.000 0.581 56 D N -1.601 118.804 120.400 0.009 0.000 2.311 56 D HA -0.192 4.581 4.640 0.221 0.000 0.212 56 D C 0.592 176.894 176.300 0.003 0.000 0.972 56 D CA 1.205 55.209 54.000 0.007 0.000 0.887 56 D CB -0.201 40.602 40.800 0.004 0.000 0.915 56 D HN 0.462 nan 8.370 nan 0.000 0.497 57 Q N -0.386 119.414 119.800 0.000 0.000 2.360 57 Q HA 0.231 4.704 4.340 0.221 0.000 0.202 57 Q C 1.387 177.384 176.000 -0.004 0.000 0.915 57 Q CA 0.659 56.460 55.803 -0.003 0.000 0.943 57 Q CB 0.512 29.247 28.738 -0.005 0.000 1.064 57 Q HN 0.560 nan 8.270 nan 0.000 0.511 58 G N 1.497 110.296 108.800 -0.002 0.000 2.143 58 G HA2 -0.202 3.891 3.960 0.221 0.000 0.249 58 G HA3 -0.202 3.891 3.960 0.221 0.000 0.249 58 G C -0.064 174.829 174.900 -0.012 0.000 0.981 58 G CA -0.109 44.989 45.100 -0.004 0.000 0.665 58 G HN 0.251 nan 8.290 nan 0.000 0.528 59 N N -0.428 118.264 118.700 -0.012 0.000 2.399 59 N HA 0.510 5.383 4.740 0.221 0.000 0.295 59 N C 1.053 176.547 175.510 -0.027 0.000 1.048 59 N CA -0.635 52.402 53.050 -0.021 0.000 0.886 59 N CB 1.271 39.752 38.487 -0.011 0.000 1.185 59 N HN 0.243 nan 8.380 nan 0.000 0.487 60 R N 0.527 121.001 120.500 -0.043 0.000 2.317 60 R HA 0.288 4.761 4.340 0.221 0.000 0.208 60 R C 0.385 176.657 176.300 -0.047 0.000 0.914 60 R CA 0.416 56.486 56.100 -0.051 0.000 1.060 60 R CB -0.047 30.219 30.300 -0.057 0.000 1.015 60 R HN 0.606 nan 8.270 nan 0.000 0.498 61 I N -3.199 117.342 120.570 -0.048 0.000 2.689 61 I HA 0.529 4.832 4.170 0.221 0.000 0.299 61 I C -0.991 175.182 176.117 0.093 0.000 1.059 61 I CA -0.829 60.464 61.300 -0.012 0.000 1.055 61 I CB 2.678 40.582 38.000 -0.160 0.000 1.243 61 I HN -0.285 nan 8.210 nan 0.000 0.425 62 T N 4.551 119.219 114.554 0.190 0.000 2.879 62 T HA 0.454 4.937 4.350 0.221 0.000 0.290 62 T C -2.710 172.116 174.700 0.210 0.000 0.993 62 T CA -1.150 61.049 62.100 0.165 0.000 0.975 62 T CB 1.856 70.769 68.868 0.074 0.000 0.981 62 T HN 0.447 nan 8.240 nan 0.000 0.439 63 P HA 0.139 nan 4.420 nan 0.000 0.265 63 P C -0.248 177.085 177.300 0.055 0.000 1.193 63 P CA -0.158 62.856 63.100 -0.143 0.000 0.765 63 P CB 0.336 31.843 31.700 -0.322 0.000 0.823 64 S N 2.374 118.136 115.700 0.104 0.000 3.983 64 S HA 0.201 4.804 4.470 0.221 0.000 0.194 64 S C -0.460 174.229 174.600 0.149 0.000 1.464 64 S CA 0.074 58.339 58.200 0.108 0.000 1.021 64 S CB -1.162 62.071 63.200 0.054 0.000 1.424 64 S HN 0.316 nan 8.310 nan 0.000 0.473 65 Y N 0.028 120.289 120.300 -0.064 0.000 2.485 65 Y HA 0.615 5.297 4.550 0.220 0.000 0.345 65 Y C -0.064 175.766 175.900 -0.116 0.000 0.998 65 Y CA -1.241 56.831 58.100 -0.046 0.000 1.059 65 Y CB 1.596 40.025 38.460 -0.051 0.000 1.234 65 Y HN 0.007 nan 8.280 nan 0.000 0.461 66 V N 2.500 122.373 119.914 -0.069 0.000 2.623 66 V HA 0.833 5.085 4.120 0.221 0.000 0.304 66 V C -0.844 175.073 176.094 -0.294 0.000 1.054 66 V CA -0.896 61.250 62.300 -0.256 0.000 0.882 66 V CB 1.578 33.166 31.823 -0.391 0.000 1.002 66 V HN 0.850 nan 8.190 nan 0.000 0.424 67 A N 4.741 127.356 122.820 -0.341 0.000 2.355 67 A HA 0.947 5.400 4.320 0.221 0.000 0.317 67 A C -1.268 176.066 177.584 -0.417 0.000 1.094 67 A CA -0.390 51.513 52.037 -0.223 0.000 0.764 67 A CB 0.997 19.983 19.000 -0.023 0.000 1.230 67 A HN 0.614 nan 8.150 nan 0.000 0.448 68 F N 1.553 121.501 119.950 -0.004 0.000 2.411 68 F HA 0.482 5.141 4.527 0.221 0.000 0.352 68 F C 1.230 177.047 175.800 0.028 0.000 1.123 68 F CA -0.300 57.705 58.000 0.009 0.000 1.044 68 F CB 1.996 41.008 39.000 0.019 0.000 1.135 68 F HN 0.592 nan 8.300 nan 0.000 0.461 69 T N 0.291 114.939 114.554 0.156 0.000 2.913 69 T HA 0.296 4.779 4.350 0.221 0.000 0.287 69 T C -1.946 172.821 174.700 0.112 0.000 1.008 69 T CA -2.013 60.154 62.100 0.111 0.000 1.067 69 T CB 1.620 70.528 68.868 0.067 0.000 0.996 69 T HN 0.252 nan 8.240 nan 0.000 0.513 70 P HA -0.158 nan 4.420 nan 0.000 0.218 70 P C 1.253 178.590 177.300 0.062 0.000 1.152 70 P CA 1.181 64.323 63.100 0.070 0.000 0.857 70 P CB 0.088 31.822 31.700 0.056 0.000 0.787 71 E N -1.514 118.721 120.200 0.058 0.000 2.418 71 E HA -0.027 4.456 4.350 0.221 0.000 0.197 71 E C 0.990 177.625 176.600 0.059 0.000 1.026 71 E CA 0.717 57.147 56.400 0.049 0.000 0.862 71 E CB -0.494 29.230 29.700 0.041 0.000 0.799 71 E HN 0.216 nan 8.360 nan 0.000 0.518 72 G N 1.642 110.491 108.800 0.081 0.000 2.148 72 G HA2 -0.270 3.823 3.960 0.221 0.000 0.203 72 G HA3 -0.270 3.823 3.960 0.221 0.000 0.203 72 G C -0.073 174.891 174.900 0.106 0.000 0.993 72 G CA 0.185 45.345 45.100 0.101 0.000 0.661 72 G HN 0.362 nan 8.290 nan 0.000 0.518 73 E N 0.378 120.626 120.200 0.081 0.000 2.338 73 E HA 0.457 4.939 4.350 0.221 0.000 0.272 73 E C 0.542 177.163 176.600 0.035 0.000 1.029 73 E CA -0.754 55.676 56.400 0.051 0.000 0.872 73 E CB 0.417 30.131 29.700 0.025 0.000 1.015 73 E HN 0.296 nan 8.360 nan 0.000 0.417 74 R N 5.522 126.017 120.500 -0.010 0.000 2.198 74 R HA 0.255 4.728 4.340 0.221 0.000 0.339 74 R C -0.808 175.381 176.300 -0.184 0.000 1.020 74 R CA -0.427 55.575 56.100 -0.164 0.000 0.864 74 R CB 0.242 30.453 30.300 -0.148 0.000 1.105 74 R HN 0.517 nan 8.270 nan 0.000 0.463 75 L N 6.089 127.174 121.223 -0.231 0.000 2.325 75 L HA 0.541 5.013 4.340 0.221 0.000 0.279 75 L C -0.191 176.565 176.870 -0.191 0.000 1.054 75 L CA -0.796 53.948 54.840 -0.159 0.000 0.804 75 L CB 1.499 43.500 42.059 -0.098 0.000 1.200 75 L HN 0.530 nan 8.230 nan 0.000 0.436 76 I N 1.518 122.016 120.570 -0.121 0.000 2.533 76 I HA 0.674 4.976 4.170 0.221 0.000 0.290 76 I C 0.622 176.712 176.117 -0.045 0.000 1.056 76 I CA -0.186 61.057 61.300 -0.095 0.000 1.057 76 I CB 1.846 39.786 38.000 -0.100 0.000 1.240 76 I HN 0.845 nan 8.210 nan 0.000 0.423 77 G N 4.657 113.450 108.800 -0.012 0.000 2.509 77 G HA2 -0.246 3.847 3.960 0.221 0.000 0.256 77 G HA3 -0.246 3.847 3.960 0.221 0.000 0.256 77 G C 0.492 175.363 174.900 -0.049 0.000 1.152 77 G CA 0.328 45.423 45.100 -0.009 0.000 0.951 77 G HN 0.545 nan 8.290 nan 0.000 0.559 78 D N 0.890 121.265 120.400 -0.042 0.000 2.104 78 D HA -0.027 4.746 4.640 0.221 0.000 0.194 78 D C 2.851 179.109 176.300 -0.071 0.000 0.994 78 D CA 2.216 56.180 54.000 -0.060 0.000 0.830 78 D CB -0.571 40.213 40.800 -0.025 0.000 0.959 78 D HN 0.755 nan 8.370 nan 0.000 0.452 79 A N 1.447 124.238 122.820 -0.049 0.000 1.902 79 A HA -0.091 4.362 4.320 0.221 0.000 0.217 79 A C 2.385 179.943 177.584 -0.044 0.000 1.181 79 A CA 2.258 54.269 52.037 -0.043 0.000 0.623 79 A CB -0.688 18.291 19.000 -0.034 0.000 0.818 79 A HN 0.249 nan 8.150 nan 0.000 0.443 80 A N -0.137 122.658 122.820 -0.043 0.000 1.883 80 A HA -0.215 4.238 4.320 0.221 0.000 0.217 80 A C 2.093 179.670 177.584 -0.012 0.000 1.186 80 A CA 2.496 54.530 52.037 -0.005 0.000 0.624 80 A CB -0.443 18.576 19.000 0.032 0.000 0.822 80 A HN 0.468 nan 8.150 nan 0.000 0.444 81 K N 0.094 120.390 120.400 -0.174 0.000 2.057 81 K HA -0.103 4.350 4.320 0.221 0.000 0.206 81 K C 1.682 178.154 176.600 -0.214 0.000 1.050 81 K CA 1.843 57.869 56.287 -0.435 0.000 0.935 81 K CB -0.304 31.811 32.500 -0.641 0.000 0.715 81 K HN 0.438 nan 8.250 nan 0.000 0.439 82 N N 0.512 119.135 118.700 -0.129 0.000 2.188 82 N HA -0.141 4.732 4.740 0.221 0.000 0.184 82 N C 1.630 177.116 175.510 -0.040 0.000 1.018 82 N CA 1.529 54.532 53.050 -0.077 0.000 0.858 82 N CB -0.201 38.254 38.487 -0.054 0.000 0.989 82 N HN 0.486 nan 8.380 nan 0.000 0.426 83 Q N 0.790 120.578 119.800 -0.020 0.000 2.123 83 Q HA -0.021 4.452 4.340 0.221 0.000 0.199 83 Q C 1.948 177.964 176.000 0.026 0.000 0.966 83 Q CA 0.906 56.714 55.803 0.007 0.000 0.845 83 Q CB -0.922 27.825 28.738 0.016 0.000 0.907 83 Q HN 0.338 nan 8.270 nan 0.000 0.439 84 L N 0.566 121.812 121.223 0.038 0.000 2.288 84 L HA -0.263 4.210 4.340 0.221 0.000 0.218 84 L C 1.648 178.573 176.870 0.093 0.000 1.088 84 L CA 2.633 57.528 54.840 0.091 0.000 0.786 84 L CB -1.883 40.255 42.059 0.131 0.000 0.889 84 L HN 0.248 nan 8.230 nan 0.000 0.441 85 T N -0.431 114.159 114.554 0.059 0.000 2.915 85 T HA -0.090 4.392 4.350 0.221 0.000 0.269 85 T C 1.725 176.463 174.700 0.063 0.000 1.071 85 T CA 1.407 63.542 62.100 0.058 0.000 1.132 85 T CB -0.535 68.356 68.868 0.037 0.000 0.878 85 T HN 0.784 nan 8.240 nan 0.000 0.479 86 S N 0.625 116.361 115.700 0.060 0.000 2.631 86 S HA 0.200 4.803 4.470 0.221 0.000 0.217 86 S C 0.757 175.402 174.600 0.074 0.000 0.958 86 S CA -0.318 57.917 58.200 0.059 0.000 0.920 86 S CB -0.073 63.155 63.200 0.047 0.000 0.776 86 S HN 0.282 nan 8.310 nan 0.000 0.517 87 N N 0.958 119.715 118.700 0.096 0.000 2.620 87 N HA 0.328 5.201 4.740 0.221 0.000 0.277 87 N C -2.718 172.888 175.510 0.160 0.000 1.726 87 N CA -1.465 51.657 53.050 0.119 0.000 0.840 87 N CB 0.879 39.435 38.487 0.116 0.000 1.379 87 N HN 0.032 nan 8.380 nan 0.000 0.506 88 P HA -0.006 nan 4.420 nan 0.000 0.219 88 P C 0.860 178.310 177.300 0.250 0.000 1.150 88 P CA 1.040 64.269 63.100 0.216 0.000 0.814 88 P CB 0.564 32.367 31.700 0.172 0.000 0.787 89 E N -0.575 119.743 120.200 0.196 0.000 2.152 89 E HA -0.061 4.422 4.350 0.221 0.000 0.192 89 E C 0.875 177.610 176.600 0.226 0.000 0.983 89 E CA 0.734 57.252 56.400 0.197 0.000 0.818 89 E CB -0.247 29.535 29.700 0.137 0.000 0.758 89 E HN 0.287 nan 8.360 nan 0.000 0.467 90 N N 0.127 118.954 118.700 0.211 0.000 2.204 90 N HA 0.051 4.924 4.740 0.221 0.000 0.219 90 N C -0.712 174.955 175.510 0.261 0.000 1.151 90 N CA 0.214 53.404 53.050 0.233 0.000 0.867 90 N CB 1.470 40.085 38.487 0.214 0.000 1.043 90 N HN -0.114 nan 8.380 nan 0.000 0.516 91 T N 1.122 115.811 114.554 0.225 0.000 2.758 91 T HA 0.425 4.907 4.350 0.221 0.000 0.285 91 T C -0.001 174.763 174.700 0.107 0.000 0.981 91 T CA -0.319 61.899 62.100 0.197 0.000 0.965 91 T CB 2.197 71.237 68.868 0.287 0.000 0.927 91 T HN -0.274 nan 8.240 nan 0.000 0.448 92 V N 5.947 125.784 119.914 -0.128 0.000 2.459 92 V HA 0.785 5.037 4.120 0.221 0.000 0.295 92 V C -0.547 175.283 176.094 -0.441 0.000 1.029 92 V CA -0.787 61.156 62.300 -0.596 0.000 0.874 92 V CB 0.680 32.119 31.823 -0.640 0.000 0.985 92 V HN 0.871 nan 8.190 nan 0.000 0.438 93 F N 0.467 120.127 119.950 -0.483 0.000 2.754 93 F HA 0.744 5.404 4.527 0.221 0.000 0.320 93 F C -0.025 175.711 175.800 -0.105 0.000 1.156 93 F CA -1.493 56.188 58.000 -0.532 0.000 0.950 93 F CB 0.865 39.213 39.000 -1.086 0.000 1.388 93 F HN 0.395 nan 8.300 nan 0.000 0.485 94 D N -0.106 120.336 120.400 0.071 0.000 2.772 94 D HA -0.180 4.593 4.640 0.221 0.000 0.233 94 D C 1.218 177.551 176.300 0.054 0.000 1.143 94 D CA 1.019 55.079 54.000 0.101 0.000 0.700 94 D CB -1.158 39.734 40.800 0.153 0.000 1.076 94 D HN 0.938 nan 8.370 nan 0.000 0.430 95 A N -0.185 122.634 122.820 -0.001 0.000 2.067 95 A HA -0.180 4.273 4.320 0.221 0.000 0.219 95 A C 2.072 179.688 177.584 0.052 0.000 1.158 95 A CA 1.825 53.865 52.037 0.005 0.000 0.661 95 A CB -0.150 18.818 19.000 -0.054 0.000 0.801 95 A HN 0.318 nan 8.150 nan 0.000 0.452 96 K N -0.107 120.342 120.400 0.081 0.000 2.148 96 K HA -0.092 4.361 4.320 0.221 0.000 0.204 96 K C 2.048 178.753 176.600 0.176 0.000 1.050 96 K CA 0.991 57.369 56.287 0.152 0.000 0.942 96 K CB -0.135 32.456 32.500 0.152 0.000 0.724 96 K HN 0.457 nan 8.250 nan 0.000 0.446 97 R N 0.061 120.637 120.500 0.128 0.000 2.200 97 R HA -0.102 4.370 4.340 0.221 0.000 0.234 97 R C 1.777 178.124 176.300 0.078 0.000 1.127 97 R CA 1.079 57.245 56.100 0.110 0.000 0.989 97 R CB -0.066 30.292 30.300 0.097 0.000 0.869 97 R HN 0.275 nan 8.270 nan 0.000 0.459 98 L N -0.460 120.803 121.223 0.067 0.000 2.609 98 L HA 0.252 4.725 4.340 0.221 0.000 0.230 98 L C 1.148 178.023 176.870 0.009 0.000 1.064 98 L CA -0.419 54.448 54.840 0.045 0.000 0.873 98 L CB 0.216 42.321 42.059 0.076 0.000 1.139 98 L HN 0.059 nan 8.230 nan 0.000 0.490 99 I N 1.626 122.197 120.570 0.003 0.000 2.880 99 I HA -0.038 4.265 4.170 0.221 0.000 0.296 99 I C 1.393 177.445 176.117 -0.108 0.000 1.220 99 I CA 1.406 62.689 61.300 -0.029 0.000 1.435 99 I CB 0.650 38.662 38.000 0.020 0.000 1.339 99 I HN 0.452 nan 8.210 nan 0.000 0.583 100 G N 5.906 114.653 108.800 -0.088 0.000 2.155 100 G HA2 -0.291 3.802 3.960 0.221 0.000 0.257 100 G HA3 -0.291 3.802 3.960 0.221 0.000 0.257 100 G C 0.291 175.135 174.900 -0.093 0.000 0.983 100 G CA 0.156 45.187 45.100 -0.115 0.000 0.676 100 G HN 0.668 nan 8.290 nan 0.000 0.528 101 R N 0.027 120.496 120.500 -0.051 0.000 2.778 101 R HA 0.636 5.109 4.340 0.221 0.000 0.277 101 R C 0.441 176.761 176.300 0.033 0.000 0.977 101 R CA -0.079 56.007 56.100 -0.023 0.000 0.950 101 R CB 1.236 31.519 30.300 -0.028 0.000 1.165 101 R HN 0.291 nan 8.270 nan 0.000 0.474 102 T N -2.145 112.434 114.554 0.042 0.000 2.922 102 T HA 0.038 4.520 4.350 0.221 0.000 0.285 102 T C 1.196 175.974 174.700 0.130 0.000 1.005 102 T CA -0.900 61.261 62.100 0.103 0.000 1.061 102 T CB 1.155 70.075 68.868 0.086 0.000 1.007 102 T HN 0.775 nan 8.240 nan 0.000 0.502 103 W N 3.173 124.494 121.300 0.035 0.000 2.290 103 W HA -0.332 4.461 4.660 0.222 0.000 0.328 103 W C 1.337 177.865 176.519 0.016 0.000 1.272 103 W CA 2.414 59.779 57.345 0.033 0.000 1.262 103 W CB -0.549 28.932 29.460 0.035 0.000 1.151 103 W HN 0.910 nan 8.180 nan 0.000 0.473 104 N N 1.089 119.709 118.700 -0.133 0.000 2.521 104 N HA -0.113 4.760 4.740 0.221 0.000 0.188 104 N C 0.025 175.432 175.510 -0.171 0.000 1.146 104 N CA 0.845 53.748 53.050 -0.246 0.000 0.893 104 N CB -1.274 37.191 38.487 -0.037 0.000 0.975 104 N HN -0.035 nan 8.380 nan 0.000 0.451 105 D N 1.518 121.846 120.400 -0.119 0.000 2.520 105 D HA -0.001 4.772 4.640 0.221 0.000 0.243 105 D C -1.402 174.821 176.300 -0.129 0.000 1.160 105 D CA -1.451 52.495 54.000 -0.091 0.000 0.877 105 D CB 1.201 41.966 40.800 -0.058 0.000 1.150 105 D HN 0.063 nan 8.370 nan 0.000 0.494 106 P HA -0.161 nan 4.420 nan 0.000 0.217 106 P C 1.468 178.719 177.300 -0.082 0.000 1.148 106 P CA 1.003 64.044 63.100 -0.099 0.000 0.828 106 P CB 0.164 31.825 31.700 -0.064 0.000 0.783 107 S N -0.965 114.703 115.700 -0.052 0.000 2.359 107 S HA -0.147 4.456 4.470 0.221 0.000 0.224 107 S C 1.918 176.503 174.600 -0.024 0.000 1.035 107 S CA 1.473 59.664 58.200 -0.016 0.000 1.018 107 S CB -1.096 62.106 63.200 0.003 0.000 0.876 107 S HN -0.119 nan 8.310 nan 0.000 0.448 108 V N 2.078 121.948 119.914 -0.072 0.000 2.343 108 V HA -0.133 4.120 4.120 0.221 0.000 0.247 108 V C 2.838 178.829 176.094 -0.172 0.000 1.051 108 V CA 1.785 64.028 62.300 -0.096 0.000 1.036 108 V CB -0.660 31.093 31.823 -0.116 0.000 0.654 108 V HN 0.496 nan 8.190 nan 0.000 0.451 109 Q N -0.731 118.919 119.800 -0.251 0.000 2.084 109 Q HA -0.198 4.275 4.340 0.221 0.000 0.202 109 Q C 2.344 178.222 176.000 -0.203 0.000 0.978 109 Q CA 1.367 56.987 55.803 -0.305 0.000 0.844 109 Q CB -0.408 28.143 28.738 -0.311 0.000 0.898 109 Q HN 0.574 nan 8.270 nan 0.000 0.426 110 Q N 0.899 120.626 119.800 -0.121 0.000 2.002 110 Q HA -0.148 4.325 4.340 0.221 0.000 0.204 110 Q C 1.773 177.772 176.000 -0.002 0.000 0.988 110 Q CA 1.348 57.120 55.803 -0.053 0.000 0.843 110 Q CB -0.412 28.342 28.738 0.028 0.000 0.908 110 Q HN 0.377 nan 8.270 nan 0.000 0.420 111 D N 0.522 120.968 120.400 0.076 0.000 2.116 111 D HA -0.165 4.608 4.640 0.221 0.000 0.193 111 D C 1.970 178.295 176.300 0.041 0.000 0.998 111 D CA 1.395 55.504 54.000 0.181 0.000 0.836 111 D CB -0.358 40.536 40.800 0.156 0.000 0.951 111 D HN 0.505 nan 8.370 nan 0.000 0.449 112 I N -1.326 119.189 120.570 -0.092 0.000 2.756 112 I HA -0.136 4.167 4.170 0.221 0.000 0.262 112 I C 1.877 177.850 176.117 -0.240 0.000 1.225 112 I CA 0.924 62.129 61.300 -0.159 0.000 1.472 112 I CB -0.200 37.737 38.000 -0.105 0.000 1.094 112 I HN -0.191 nan 8.210 nan 0.000 0.454 113 K N 1.224 121.406 120.400 -0.363 0.000 2.063 113 K HA -0.107 4.346 4.320 0.221 0.000 0.208 113 K C 1.543 177.788 176.600 -0.592 0.000 1.048 113 K CA 1.929 57.870 56.287 -0.577 0.000 0.928 113 K CB -0.264 31.652 32.500 -0.974 0.000 0.713 113 K HN 0.412 nan 8.250 nan 0.000 0.442 114 F N 0.411 120.304 119.950 -0.094 0.000 2.765 114 F HA 0.157 4.818 4.527 0.224 0.000 0.302 114 F C 0.511 176.252 175.800 -0.099 0.000 1.111 114 F CA -0.336 57.625 58.000 -0.065 0.000 1.359 114 F CB 0.245 39.229 39.000 -0.026 0.000 1.097 114 F HN -0.180 nan 8.300 nan 0.000 0.577 115 L N 2.650 123.787 121.223 -0.143 0.000 2.312 115 L HA 0.263 4.736 4.340 0.221 0.000 0.281 115 L C -1.361 175.233 176.870 -0.460 0.000 1.070 115 L CA -1.638 52.914 54.840 -0.480 0.000 0.805 115 L CB 1.041 42.506 42.059 -0.989 0.000 1.174 115 L HN -0.192 nan 8.230 nan 0.000 0.434 116 P HA 0.052 nan 4.420 nan 0.000 0.255 116 P C -0.387 176.889 177.300 -0.039 0.000 1.248 116 P CA 0.237 63.291 63.100 -0.077 0.000 0.807 116 P CB -0.030 31.756 31.700 0.143 0.000 1.150 117 F N -0.870 119.078 119.950 -0.004 0.000 2.440 117 F HA 0.662 5.322 4.527 0.220 0.000 0.328 117 F C 0.506 176.315 175.800 0.014 0.000 1.070 117 F CA -2.054 55.951 58.000 0.007 0.000 1.011 117 F CB 0.584 39.576 39.000 -0.014 0.000 1.226 117 F HN -0.469 nan 8.300 nan 0.000 0.491 118 K N 1.118 121.661 120.400 0.239 0.000 2.298 118 K HA 0.551 5.004 4.320 0.221 0.000 0.280 118 K C -1.203 175.542 176.600 0.242 0.000 1.032 118 K CA -0.309 56.076 56.287 0.163 0.000 0.958 118 K CB 1.227 33.797 32.500 0.117 0.000 0.978 118 K HN 0.573 nan 8.250 nan 0.000 0.472 119 V N 4.246 124.281 119.914 0.201 0.000 2.638 119 V HA 0.424 4.677 4.120 0.221 0.000 0.306 119 V C -0.599 175.627 176.094 0.221 0.000 1.052 119 V CA -0.905 61.557 62.300 0.270 0.000 0.885 119 V CB 1.618 33.628 31.823 0.312 0.000 0.999 119 V HN 0.595 nan 8.190 nan 0.000 0.424 120 V N 1.015 120.971 119.914 0.070 0.000 3.074 120 V HA 0.687 4.939 4.120 0.221 0.000 0.314 120 V C -0.287 175.454 176.094 -0.589 0.000 1.117 120 V CA -0.936 61.188 62.300 -0.292 0.000 1.014 120 V CB 1.996 33.694 31.823 -0.209 0.000 1.057 120 V HN 0.915 nan 8.190 nan 0.000 0.438 121 E N 1.676 121.172 120.200 -1.174 0.000 2.259 121 E HA 0.443 4.925 4.350 0.221 0.000 0.281 121 E C -0.657 175.643 176.600 -0.499 0.000 1.037 121 E CA -0.412 55.380 56.400 -1.013 0.000 0.854 121 E CB 0.863 29.646 29.700 -1.529 0.000 1.051 121 E HN 0.750 nan 8.360 nan 0.000 0.409 122 K N 4.041 124.248 120.400 -0.322 0.000 2.565 122 K HA 0.141 4.594 4.320 0.221 0.000 0.251 122 K C -0.997 175.412 176.600 -0.318 0.000 0.956 122 K CA -0.606 55.405 56.287 -0.461 0.000 0.809 122 K CB 0.826 32.772 32.500 -0.925 0.000 1.267 122 K HN 0.474 nan 8.250 nan 0.000 0.438 123 K N 3.223 123.486 120.400 -0.228 0.000 3.071 123 K HA -0.252 4.200 4.320 0.221 0.000 0.262 123 K C -0.188 176.429 176.600 0.029 0.000 0.977 123 K CA 1.267 57.508 56.287 -0.076 0.000 0.721 123 K CB -2.090 30.390 32.500 -0.034 0.000 1.293 123 K HN 1.204 nan 8.250 nan 0.000 0.475 124 T N -4.533 110.032 114.554 0.018 0.000 6.974 124 T HA -0.286 4.197 4.350 0.221 0.000 0.287 124 T C 0.081 174.897 174.700 0.193 0.000 2.146 124 T CA 2.085 64.242 62.100 0.096 0.000 3.451 124 T CB -1.003 67.915 68.868 0.084 0.000 1.630 124 T HN 0.539 nan 8.240 nan 0.000 1.173 125 K N 1.915 122.452 120.400 0.229 0.000 2.238 125 K HA 0.646 5.099 4.320 0.221 0.000 0.239 125 K C -2.999 173.850 176.600 0.416 0.000 0.987 125 K CA -2.538 53.937 56.287 0.312 0.000 0.857 125 K CB 1.573 34.257 32.500 0.306 0.000 1.154 125 K HN 0.051 nan 8.250 nan 0.000 0.439 126 P HA 0.127 nan 4.420 nan 0.000 0.284 126 P C -1.409 176.089 177.300 0.331 0.000 1.343 126 P CA -0.168 63.204 63.100 0.454 0.000 0.826 126 P CB 0.131 32.047 31.700 0.360 0.000 0.956 127 Y N 2.852 123.222 120.300 0.116 0.000 2.334 127 Y HA 0.327 5.010 4.550 0.222 0.000 0.328 127 Y C 0.957 176.926 175.900 0.115 0.000 1.130 127 Y CA -0.558 57.590 58.100 0.080 0.000 1.163 127 Y CB 0.906 39.364 38.460 -0.003 0.000 1.207 127 Y HN 0.236 nan 8.280 nan 0.000 0.471 128 I N 3.114 123.820 120.570 0.226 0.000 2.371 128 I HA 0.146 4.449 4.170 0.221 0.000 0.290 128 I C -0.068 176.174 176.117 0.208 0.000 1.028 128 I CA -0.074 61.359 61.300 0.221 0.000 1.345 128 I CB 0.727 38.780 38.000 0.088 0.000 1.407 128 I HN 0.439 nan 8.210 nan 0.000 0.501 129 Q N 7.012 126.914 119.800 0.171 0.000 2.325 129 Q HA 0.648 5.121 4.340 0.221 0.000 0.262 129 Q C -1.324 174.723 176.000 0.078 0.000 0.968 129 Q CA -0.659 55.197 55.803 0.090 0.000 0.877 129 Q CB 1.684 30.448 28.738 0.043 0.000 1.253 129 Q HN 0.613 nan 8.270 nan 0.000 0.448 130 V N 0.351 120.271 119.914 0.011 0.000 3.074 130 V HA 0.497 4.750 4.120 0.221 0.000 0.314 130 V C -0.609 175.433 176.094 -0.087 0.000 1.117 130 V CA -1.156 61.124 62.300 -0.034 0.000 1.014 130 V CB 1.918 33.666 31.823 -0.124 0.000 1.057 130 V HN 0.731 nan 8.190 nan 0.000 0.438 131 D N 1.303 121.679 120.400 -0.039 0.000 2.365 131 D HA 0.298 5.070 4.640 0.221 0.000 0.237 131 D C 0.576 176.846 176.300 -0.049 0.000 1.190 131 D CA -0.323 53.658 54.000 -0.031 0.000 0.867 131 D CB 1.263 42.074 40.800 0.019 0.000 1.050 131 D HN 0.432 nan 8.370 nan 0.000 0.491 132 I N 2.880 123.392 120.570 -0.097 0.000 3.176 132 I HA 0.193 4.496 4.170 0.221 0.000 0.275 132 I C 1.187 177.351 176.117 0.079 0.000 1.298 132 I CA 0.589 61.846 61.300 -0.071 0.000 1.445 132 I CB -0.856 37.092 38.000 -0.088 0.000 1.075 132 I HN 0.688 nan 8.210 nan 0.000 0.482 133 G N -1.177 107.659 108.800 0.059 0.000 2.801 133 G HA2 0.413 4.506 3.960 0.221 0.000 0.648 133 G HA3 0.413 4.506 3.960 0.221 0.000 0.648 133 G C 0.456 175.380 174.900 0.040 0.000 1.415 133 G CA -0.471 44.669 45.100 0.066 0.000 0.887 133 G HN 0.615 nan 8.290 nan 0.000 0.627 134 G N -0.113 108.709 108.800 0.037 0.000 2.225 134 G HA2 0.345 4.438 3.960 0.221 0.000 0.267 134 G HA3 0.345 4.438 3.960 0.221 0.000 0.267 134 G C 2.120 177.030 174.900 0.017 0.000 1.024 134 G CA 1.345 46.460 45.100 0.026 0.000 0.784 134 G HN 3.055 nan 8.290 nan 0.000 0.507 135 G N -2.200 106.610 108.800 0.017 0.000 2.179 135 G HA2 -0.244 3.849 3.960 0.221 0.000 0.260 135 G HA3 -0.244 3.849 3.960 0.221 0.000 0.260 135 G C 0.296 175.193 174.900 -0.005 0.000 0.977 135 G CA 0.828 45.932 45.100 0.007 0.000 0.641 135 G HN 1.084 nan 8.290 nan 0.000 0.533 136 Q N 1.071 120.867 119.800 -0.007 0.000 2.295 136 Q HA 0.448 4.920 4.340 0.221 0.000 0.259 136 Q C 0.093 176.066 176.000 -0.045 0.000 0.976 136 Q CA 0.404 56.193 55.803 -0.023 0.000 0.923 136 Q CB 1.181 29.911 28.738 -0.014 0.000 1.185 136 Q HN 0.249 nan 8.270 nan 0.000 0.410 137 T N 3.437 117.955 114.554 -0.059 0.000 2.795 137 T HA 0.461 4.943 4.350 0.221 0.000 0.282 137 T C -0.142 174.483 174.700 -0.125 0.000 0.980 137 T CA -0.383 61.669 62.100 -0.080 0.000 1.012 137 T CB 1.075 69.906 68.868 -0.062 0.000 0.936 137 T HN 0.298 nan 8.240 nan 0.000 0.457 138 K N 1.599 121.894 120.400 -0.174 0.000 2.477 138 K HA 0.604 5.057 4.320 0.221 0.000 0.255 138 K C -0.660 175.727 176.600 -0.356 0.000 0.952 138 K CA -0.777 55.323 56.287 -0.312 0.000 0.826 138 K CB 1.757 34.005 32.500 -0.419 0.000 1.331 138 K HN 0.706 nan 8.250 nan 0.000 0.437 139 T N -0.703 113.595 114.554 -0.428 0.000 2.855 139 T HA 0.656 5.139 4.350 0.221 0.000 0.281 139 T C -0.627 173.810 174.700 -0.439 0.000 1.007 139 T CA -0.626 61.333 62.100 -0.234 0.000 1.009 139 T CB 0.506 69.379 68.868 0.007 0.000 0.983 139 T HN 0.240 nan 8.240 nan 0.000 0.455 140 F N 0.897 120.910 119.950 0.105 0.000 2.539 140 F HA 0.658 5.318 4.527 0.222 0.000 0.318 140 F C 0.641 176.237 175.800 -0.341 0.000 1.135 140 F CA -1.175 56.801 58.000 -0.039 0.000 0.915 140 F CB 1.661 40.637 39.000 -0.040 0.000 1.176 140 F HN 0.969 nan 8.300 nan 0.000 0.440 141 A N 4.204 126.673 122.820 -0.585 0.000 2.507 141 A HA 0.290 4.743 4.320 0.221 0.000 0.235 141 A C -1.713 175.700 177.584 -0.285 0.000 1.070 141 A CA -0.893 50.623 52.037 -0.868 0.000 0.768 141 A CB -0.101 18.480 19.000 -0.697 0.000 1.011 141 A HN 0.643 nan 8.150 nan 0.000 0.502 142 P HA -0.198 nan 4.420 nan 0.000 0.218 142 P C 1.151 178.411 177.300 -0.066 0.000 1.146 142 P CA 1.683 64.730 63.100 -0.088 0.000 0.813 142 P CB 0.182 31.855 31.700 -0.046 0.000 0.778 143 E N -0.139 120.016 120.200 -0.075 0.000 2.318 143 E HA -0.108 4.374 4.350 0.221 0.000 0.193 143 E C 1.530 178.116 176.600 -0.024 0.000 0.998 143 E CA 0.769 57.147 56.400 -0.037 0.000 0.859 143 E CB -0.660 29.024 29.700 -0.027 0.000 0.812 143 E HN 0.311 nan 8.360 nan 0.000 0.492 144 E N 0.585 120.773 120.200 -0.020 0.000 2.106 144 E HA -0.100 4.383 4.350 0.221 0.000 0.192 144 E C 2.029 178.618 176.600 -0.019 0.000 0.984 144 E CA 0.836 57.259 56.400 0.038 0.000 0.806 144 E CB 0.075 29.878 29.700 0.172 0.000 0.750 144 E HN 0.214 nan 8.360 nan 0.000 0.458 145 I N 0.698 121.229 120.570 -0.066 0.000 2.202 145 I HA -0.188 4.115 4.170 0.221 0.000 0.242 145 I C 2.299 178.354 176.117 -0.102 0.000 1.091 145 I CA 1.138 62.353 61.300 -0.141 0.000 1.368 145 I CB -1.147 36.755 38.000 -0.163 0.000 1.058 145 I HN -0.017 nan 8.210 nan 0.000 0.410 146 S N 1.152 116.816 115.700 -0.061 0.000 2.382 146 S HA -0.125 4.477 4.470 0.221 0.000 0.228 146 S C 2.213 176.795 174.600 -0.029 0.000 1.027 146 S CA 1.260 59.440 58.200 -0.034 0.000 0.991 146 S CB -0.308 62.889 63.200 -0.006 0.000 0.823 146 S HN 0.544 nan 8.310 nan 0.000 0.469 147 A N 1.228 124.033 122.820 -0.026 0.000 1.978 147 A HA -0.086 4.367 4.320 0.221 0.000 0.220 147 A C 2.091 179.657 177.584 -0.030 0.000 1.170 147 A CA 1.414 53.440 52.037 -0.019 0.000 0.636 147 A CB -0.551 18.446 19.000 -0.004 0.000 0.810 147 A HN 0.496 nan 8.150 nan 0.000 0.448 148 M N -1.018 118.547 119.600 -0.057 0.000 2.123 148 M HA -0.099 4.514 4.480 0.221 0.000 0.263 148 M C 2.106 178.366 176.300 -0.066 0.000 1.069 148 M CA 1.266 56.519 55.300 -0.078 0.000 1.133 148 M CB -0.416 32.098 32.600 -0.144 0.000 1.356 148 M HN 0.237 nan 8.290 nan 0.000 0.415 149 V N 1.029 120.906 119.914 -0.062 0.000 2.255 149 V HA -0.294 3.958 4.120 0.221 0.000 0.247 149 V C 2.329 178.411 176.094 -0.020 0.000 1.051 149 V CA 1.851 64.129 62.300 -0.035 0.000 1.018 149 V CB -0.814 30.995 31.823 -0.024 0.000 0.641 149 V HN 0.472 nan 8.190 nan 0.000 0.445 150 L N -0.223 120.989 121.223 -0.017 0.000 2.127 150 L HA -0.214 4.258 4.340 0.221 0.000 0.211 150 L C 2.596 179.459 176.870 -0.011 0.000 1.089 150 L CA 1.983 56.816 54.840 -0.011 0.000 0.757 150 L CB -0.909 41.144 42.059 -0.010 0.000 0.899 150 L HN 0.416 nan 8.230 nan 0.000 0.434 151 T N -1.048 113.497 114.554 -0.016 0.000 2.821 151 T HA -0.193 4.290 4.350 0.221 0.000 0.267 151 T C 1.892 176.586 174.700 -0.011 0.000 1.046 151 T CA 1.265 63.357 62.100 -0.012 0.000 1.139 151 T CB -0.045 68.814 68.868 -0.016 0.000 0.871 151 T HN 0.089 nan 8.240 nan 0.000 0.454 152 K N 1.197 121.587 120.400 -0.017 0.000 2.026 152 K HA -0.013 4.439 4.320 0.221 0.000 0.208 152 K C 2.102 178.700 176.600 -0.003 0.000 1.048 152 K CA 1.284 57.563 56.287 -0.013 0.000 0.929 152 K CB -0.409 32.080 32.500 -0.019 0.000 0.713 152 K HN 0.093 nan 8.250 nan 0.000 0.439 153 M N 1.090 120.689 119.600 -0.001 0.000 2.108 153 M HA -0.138 4.475 4.480 0.221 0.000 0.261 153 M C 2.071 178.374 176.300 0.004 0.000 1.066 153 M CA 1.741 57.042 55.300 0.001 0.000 1.107 153 M CB -1.109 31.491 32.600 0.000 0.000 1.356 153 M HN 0.231 nan 8.290 nan 0.000 0.406 154 K N 0.505 120.908 120.400 0.005 0.000 2.057 154 K HA -0.181 4.272 4.320 0.221 0.000 0.207 154 K C 1.830 178.441 176.600 0.019 0.000 1.049 154 K CA 1.653 57.947 56.287 0.012 0.000 0.931 154 K CB -0.000 32.505 32.500 0.008 0.000 0.714 154 K HN 0.385 nan 8.250 nan 0.000 0.440 155 E N -0.254 119.955 120.200 0.014 0.000 2.072 155 E HA -0.129 4.353 4.350 0.221 0.000 0.191 155 E C 1.954 178.570 176.600 0.027 0.000 0.985 155 E CA 1.706 58.117 56.400 0.018 0.000 0.801 155 E CB -0.038 29.668 29.700 0.010 0.000 0.750 155 E HN 0.339 nan 8.360 nan 0.000 0.452 156 T N 0.895 115.462 114.554 0.022 0.000 2.635 156 T HA -0.258 4.225 4.350 0.221 0.000 0.267 156 T C 1.991 176.721 174.700 0.051 0.000 1.040 156 T CA 1.549 63.665 62.100 0.026 0.000 1.156 156 T CB -0.357 68.515 68.868 0.007 0.000 0.863 156 T HN 0.290 nan 8.240 nan 0.000 0.430 157 A N 1.276 124.121 122.820 0.041 0.000 1.902 157 A HA -0.143 4.309 4.320 0.221 0.000 0.217 157 A C 2.193 179.851 177.584 0.123 0.000 1.181 157 A CA 1.799 53.878 52.037 0.071 0.000 0.623 157 A CB -0.579 18.447 19.000 0.043 0.000 0.818 157 A HN 0.594 nan 8.150 nan 0.000 0.443 158 E N -0.484 119.763 120.200 0.078 0.000 2.150 158 E HA -0.032 4.451 4.350 0.221 0.000 0.193 158 E C 2.252 178.888 176.600 0.059 0.000 0.985 158 E CA 0.747 57.185 56.400 0.064 0.000 0.814 158 E CB -0.218 29.506 29.700 0.040 0.000 0.752 158 E HN 0.630 nan 8.360 nan 0.000 0.466 159 A N 0.665 123.525 122.820 0.067 0.000 1.898 159 A HA -0.197 4.256 4.320 0.221 0.000 0.216 159 A C 1.996 179.620 177.584 0.067 0.000 1.181 159 A CA 1.164 53.232 52.037 0.053 0.000 0.620 159 A CB -0.741 18.288 19.000 0.050 0.000 0.819 159 A HN 0.404 nan 8.150 nan 0.000 0.442 160 Y N 0.510 120.803 120.300 -0.011 0.000 2.097 160 Y HA -0.189 4.494 4.550 0.223 0.000 0.282 160 Y C 1.875 177.765 175.900 -0.016 0.000 1.152 160 Y CA 2.135 60.225 58.100 -0.016 0.000 1.136 160 Y CB -0.273 38.175 38.460 -0.020 0.000 0.975 160 Y HN 0.198 nan 8.280 nan 0.000 0.498 161 L N -0.448 120.775 121.223 0.000 0.000 2.395 161 L HA 0.072 4.545 4.340 0.221 0.000 0.218 161 L C 1.824 178.638 176.870 -0.095 0.000 1.130 161 L CA 0.797 55.591 54.840 -0.077 0.000 0.826 161 L CB -0.788 41.312 42.059 0.068 0.000 0.941 161 L HN 0.555 nan 8.230 nan 0.000 0.451 162 G N 1.405 110.168 108.800 -0.062 0.000 2.203 162 G HA2 -0.320 3.773 3.960 0.221 0.000 0.263 162 G HA3 -0.320 3.773 3.960 0.221 0.000 0.263 162 G C 0.163 175.050 174.900 -0.021 0.000 1.012 162 G CA 0.977 46.050 45.100 -0.045 0.000 0.749 162 G HN 0.540 nan 8.290 nan 0.000 0.512 163 K N -1.625 118.773 120.400 -0.003 0.000 2.555 163 K HA 0.672 5.124 4.320 0.221 0.000 0.279 163 K C -0.377 176.236 176.600 0.022 0.000 0.986 163 K CA -1.386 54.906 56.287 0.008 0.000 0.880 163 K CB 1.404 33.907 32.500 0.006 0.000 1.474 163 K HN -0.068 nan 8.250 nan 0.000 0.433 164 K N 1.085 121.499 120.400 0.024 0.000 2.355 164 K HA 0.249 4.701 4.320 0.221 0.000 0.270 164 K C -0.471 176.155 176.600 0.043 0.000 1.003 164 K CA -0.479 55.827 56.287 0.031 0.000 0.957 164 K CB 1.337 33.853 32.500 0.028 0.000 0.939 164 K HN 0.398 nan 8.250 nan 0.000 0.482 165 V N 1.818 121.761 119.914 0.048 0.000 2.604 165 V HA 0.186 4.439 4.120 0.221 0.000 0.305 165 V C 0.968 177.104 176.094 0.070 0.000 1.043 165 V CA -0.396 61.943 62.300 0.065 0.000 0.888 165 V CB 1.839 33.697 31.823 0.058 0.000 0.995 165 V HN 1.027 nan 8.190 nan 0.000 0.429 166 T N -0.227 114.404 114.554 0.128 0.000 2.954 166 T HA 0.311 4.794 4.350 0.221 0.000 0.252 166 T C 0.271 174.959 174.700 -0.020 0.000 0.983 166 T CA 0.216 62.385 62.100 0.115 0.000 0.941 166 T CB 0.111 69.128 68.868 0.249 0.000 1.141 166 T HN 0.604 nan 8.240 nan 0.000 0.500 167 H N 0.703 119.779 119.070 0.010 0.000 2.768 167 H HA 0.862 5.550 4.556 0.221 0.000 0.371 167 H C -0.710 174.622 175.328 0.006 0.000 1.151 167 H CA -0.346 55.707 56.048 0.008 0.000 1.165 167 H CB 2.036 31.803 29.762 0.007 0.000 1.722 167 H HN 0.476 nan 8.280 nan 0.000 0.543 168 A N 1.614 124.485 122.820 0.085 0.000 2.549 168 A HA 0.626 5.079 4.320 0.221 0.000 0.297 168 A C -1.391 176.213 177.584 0.033 0.000 1.061 168 A CA -0.632 51.431 52.037 0.043 0.000 0.690 168 A CB 1.275 20.280 19.000 0.009 0.000 1.287 168 A HN 0.435 nan 8.150 nan 0.000 0.402 169 V N 1.606 121.531 119.914 0.019 0.000 2.427 169 V HA 0.571 4.824 4.120 0.221 0.000 0.286 169 V C -0.377 175.712 176.094 -0.009 0.000 1.034 169 V CA -0.357 61.945 62.300 0.004 0.000 0.893 169 V CB 1.396 33.218 31.823 -0.002 0.000 0.982 169 V HN 0.689 nan 8.190 nan 0.000 0.452 170 V N 3.717 123.621 119.914 -0.017 0.000 2.656 170 V HA 0.584 4.837 4.120 0.221 0.000 0.307 170 V C 0.197 176.260 176.094 -0.051 0.000 1.051 170 V CA -0.593 61.690 62.300 -0.029 0.000 0.893 170 V CB 2.389 34.200 31.823 -0.020 0.000 0.999 170 V HN 0.986 nan 8.190 nan 0.000 0.426 171 T N 1.451 115.960 114.554 -0.074 0.000 2.928 171 T HA 0.859 5.342 4.350 0.221 0.000 0.284 171 T C -0.376 174.211 174.700 -0.189 0.000 1.008 171 T CA -0.586 61.443 62.100 -0.118 0.000 1.057 171 T CB 1.783 70.583 68.868 -0.113 0.000 1.018 171 T HN 1.074 nan 8.240 nan 0.000 0.493 172 V N -2.119 117.627 119.914 -0.279 0.000 3.159 172 V HA 0.779 5.032 4.120 0.221 0.000 0.308 172 V C -3.231 172.482 176.094 -0.635 0.000 1.190 172 V CA -3.284 58.685 62.300 -0.552 0.000 1.037 172 V CB 1.432 32.949 31.823 -0.510 0.000 1.060 172 V HN 0.691 nan 8.190 nan 0.000 0.437 173 P HA 0.273 nan 4.420 nan 0.000 0.269 173 P C 0.721 177.642 177.300 -0.632 0.000 1.215 173 P CA 0.646 63.240 63.100 -0.843 0.000 0.780 173 P CB 0.899 31.777 31.700 -1.370 0.000 0.898 174 A N 2.832 125.432 122.820 -0.367 0.000 1.972 174 A HA -0.216 4.237 4.320 0.221 0.000 0.219 174 A C 1.663 179.203 177.584 -0.074 0.000 1.169 174 A CA 1.742 53.684 52.037 -0.159 0.000 0.635 174 A CB -1.767 17.201 19.000 -0.052 0.000 0.810 174 A HN 0.754 nan 8.150 nan 0.000 0.446 175 Y N -3.448 116.885 120.300 0.056 0.000 2.578 175 Y HA 0.396 5.077 4.550 0.218 0.000 0.297 175 Y C 0.207 176.240 175.900 0.222 0.000 1.176 175 Y CA -1.571 56.593 58.100 0.106 0.000 1.315 175 Y CB -0.872 37.634 38.460 0.076 0.000 1.031 175 Y HN 0.069 nan 8.280 nan 0.000 0.524 176 F N 4.326 124.071 119.950 -0.342 0.000 2.578 176 F HA 0.057 4.717 4.527 0.223 0.000 0.376 176 F C 0.820 176.596 175.800 -0.041 0.000 1.085 176 F CA -0.926 56.980 58.000 -0.158 0.000 1.260 176 F CB -0.091 38.785 39.000 -0.206 0.000 1.095 176 F HN 0.325 nan 8.300 nan 0.000 0.573 177 N N 1.685 120.409 118.700 0.040 0.000 2.418 177 N HA 0.093 4.966 4.740 0.221 0.000 0.283 177 N C 0.561 176.073 175.510 0.004 0.000 1.267 177 N CA -0.382 52.680 53.050 0.020 0.000 0.975 177 N CB 0.188 38.672 38.487 -0.005 0.000 1.167 177 N HN 0.361 nan 8.380 nan 0.000 0.581 178 D N -0.448 119.955 120.400 0.005 0.000 2.104 178 D HA -0.137 4.636 4.640 0.221 0.000 0.194 178 D C 1.721 178.015 176.300 -0.010 0.000 0.994 178 D CA 2.272 56.276 54.000 0.006 0.000 0.830 178 D CB -0.787 40.018 40.800 0.008 0.000 0.959 178 D HN 0.690 nan 8.370 nan 0.000 0.452 179 A N 0.710 123.511 122.820 -0.032 0.000 1.898 179 A HA -0.222 4.231 4.320 0.221 0.000 0.216 179 A C 2.154 179.691 177.584 -0.078 0.000 1.181 179 A CA 1.508 53.520 52.037 -0.043 0.000 0.620 179 A CB -0.663 18.311 19.000 -0.043 0.000 0.819 179 A HN 0.216 nan 8.150 nan 0.000 0.442 180 Q N -0.741 118.958 119.800 -0.167 0.000 2.124 180 Q HA -0.153 4.320 4.340 0.221 0.000 0.202 180 Q C 2.349 178.331 176.000 -0.031 0.000 0.977 180 Q CA 1.518 57.128 55.803 -0.321 0.000 0.850 180 Q CB -0.148 28.002 28.738 -0.980 0.000 0.901 180 Q HN 0.618 nan 8.270 nan 0.000 0.429 181 R N 0.043 120.581 120.500 0.063 0.000 2.066 181 R HA -0.174 4.298 4.340 0.221 0.000 0.232 181 R C 2.314 178.651 176.300 0.062 0.000 1.131 181 R CA 1.421 57.594 56.100 0.121 0.000 0.955 181 R CB -0.137 30.218 30.300 0.091 0.000 0.851 181 R HN 0.130 nan 8.270 nan 0.000 0.432 182 Q N 0.734 120.551 119.800 0.028 0.000 2.079 182 Q HA -0.053 4.420 4.340 0.221 0.000 0.200 182 Q C 1.885 177.895 176.000 0.017 0.000 0.974 182 Q CA 1.995 57.809 55.803 0.019 0.000 0.840 182 Q CB -0.262 28.482 28.738 0.010 0.000 0.898 182 Q HN 0.328 nan 8.270 nan 0.000 0.430 183 A N -0.820 122.004 122.820 0.008 0.000 2.019 183 A HA -0.159 4.294 4.320 0.221 0.000 0.219 183 A C 2.174 179.774 177.584 0.026 0.000 1.164 183 A CA 1.894 53.935 52.037 0.006 0.000 0.644 183 A CB -0.783 18.207 19.000 -0.017 0.000 0.805 183 A HN 0.499 nan 8.150 nan 0.000 0.449 184 T N -0.309 114.279 114.554 0.056 0.000 2.851 184 T HA -0.063 4.420 4.350 0.221 0.000 0.262 184 T C 1.906 176.626 174.700 0.033 0.000 1.043 184 T CA 1.387 63.527 62.100 0.066 0.000 1.140 184 T CB -0.110 68.825 68.868 0.111 0.000 0.872 184 T HN 0.523 nan 8.240 nan 0.000 0.446 185 K N 1.072 121.489 120.400 0.028 0.000 2.009 185 K HA -0.157 4.296 4.320 0.221 0.000 0.210 185 K C 2.100 178.702 176.600 0.004 0.000 1.049 185 K CA 1.729 58.023 56.287 0.011 0.000 0.929 185 K CB -0.256 32.251 32.500 0.012 0.000 0.714 185 K HN 0.216 nan 8.250 nan 0.000 0.440 186 D N 0.509 120.914 120.400 0.007 0.000 2.133 186 D HA -0.186 4.587 4.640 0.221 0.000 0.195 186 D C 1.771 178.073 176.300 0.003 0.000 0.997 186 D CA 1.519 55.521 54.000 0.004 0.000 0.840 186 D CB -0.293 40.511 40.800 0.006 0.000 0.947 186 D HN 0.265 nan 8.370 nan 0.000 0.452 187 A N 0.557 123.379 122.820 0.004 0.000 1.933 187 A HA -0.011 4.442 4.320 0.221 0.000 0.218 187 A C 2.379 179.962 177.584 -0.003 0.000 1.175 187 A CA 2.067 54.105 52.037 0.002 0.000 0.628 187 A CB -1.040 17.963 19.000 0.005 0.000 0.814 187 A HN 0.312 nan 8.150 nan 0.000 0.444 188 G N -0.938 107.859 108.800 -0.005 0.000 2.421 188 G HA2 -0.163 3.930 3.960 0.221 0.000 0.216 188 G HA3 -0.163 3.930 3.960 0.221 0.000 0.216 188 G C 1.582 176.468 174.900 -0.023 0.000 1.171 188 G CA 1.635 46.725 45.100 -0.016 0.000 0.775 188 G HN 0.418 nan 8.290 nan 0.000 0.543 189 T N 1.552 116.094 114.554 -0.021 0.000 2.720 189 T HA -0.121 4.362 4.350 0.221 0.000 0.268 189 T C 2.387 177.080 174.700 -0.011 0.000 1.037 189 T CA 1.248 63.335 62.100 -0.022 0.000 1.144 189 T CB -0.204 68.656 68.868 -0.015 0.000 0.864 189 T HN 0.268 nan 8.240 nan 0.000 0.444 190 I N 1.490 122.059 120.570 -0.001 0.000 2.208 190 I HA -0.161 4.142 4.170 0.221 0.000 0.245 190 I C 2.656 178.776 176.117 0.005 0.000 1.097 190 I CA 1.226 62.532 61.300 0.009 0.000 1.363 190 I CB -0.397 37.614 38.000 0.019 0.000 1.051 190 I HN 0.162 nan 8.210 nan 0.000 0.413 191 A N 0.441 123.259 122.820 -0.003 0.000 2.255 191 A HA 0.260 4.713 4.320 0.221 0.000 0.206 191 A C 1.830 179.408 177.584 -0.010 0.000 1.193 191 A CA 0.781 52.814 52.037 -0.006 0.000 0.794 191 A CB -1.049 17.945 19.000 -0.010 0.000 0.794 191 A HN 0.651 nan 8.150 nan 0.000 0.481 192 G N -1.493 107.298 108.800 -0.015 0.000 2.147 192 G HA2 -0.209 3.884 3.960 0.221 0.000 0.244 192 G HA3 -0.209 3.884 3.960 0.221 0.000 0.244 192 G C -0.090 174.783 174.900 -0.045 0.000 1.005 192 G CA 0.392 45.479 45.100 -0.022 0.000 0.713 192 G HN 0.497 nan 8.290 nan 0.000 0.515 193 L N 0.342 121.532 121.223 -0.056 0.000 2.313 193 L HA 0.395 4.868 4.340 0.221 0.000 0.283 193 L C 0.423 177.211 176.870 -0.136 0.000 1.013 193 L CA -0.747 54.040 54.840 -0.087 0.000 0.816 193 L CB 1.843 43.873 42.059 -0.049 0.000 1.236 193 L HN 0.279 nan 8.230 nan 0.000 0.419 194 N N 2.520 121.057 118.700 -0.273 0.000 2.415 194 N HA 0.205 5.078 4.740 0.221 0.000 0.246 194 N C -0.819 174.590 175.510 -0.169 0.000 1.078 194 N CA -0.569 52.306 53.050 -0.293 0.000 0.942 194 N CB 1.104 39.256 38.487 -0.559 0.000 1.140 194 N HN 0.310 nan 8.380 nan 0.000 0.501 195 V N 6.549 126.419 119.914 -0.073 0.000 2.326 195 V HA 0.018 4.271 4.120 0.221 0.000 0.249 195 V C 1.434 177.531 176.094 0.004 0.000 1.114 195 V CA 0.061 62.347 62.300 -0.023 0.000 1.028 195 V CB 0.214 32.029 31.823 -0.014 0.000 1.170 195 V HN 0.876 nan 8.190 nan 0.000 0.494 196 M N 2.464 122.086 119.600 0.037 0.000 2.229 196 M HA 0.017 4.630 4.480 0.221 0.000 0.264 196 M C 0.853 177.175 176.300 0.036 0.000 1.063 196 M CA 1.435 56.771 55.300 0.061 0.000 1.114 196 M CB 0.024 32.683 32.600 0.099 0.000 1.387 196 M HN 0.359 nan 8.290 nan 0.000 0.420 197 R N 0.293 120.807 120.500 0.023 0.000 2.574 197 R HA 0.494 4.967 4.340 0.221 0.000 0.288 197 R C -1.405 174.896 176.300 0.001 0.000 1.004 197 R CA -0.327 55.780 56.100 0.012 0.000 0.895 197 R CB 1.467 31.772 30.300 0.008 0.000 1.191 197 R HN 0.011 nan 8.270 nan 0.000 0.444 198 I N 5.241 125.810 120.570 -0.001 0.000 2.336 198 I HA 0.426 4.729 4.170 0.221 0.000 0.292 198 I C 0.095 176.195 176.117 -0.027 0.000 0.991 198 I CA -0.464 60.828 61.300 -0.013 0.000 1.227 198 I CB 1.190 39.191 38.000 0.002 0.000 1.366 198 I HN 0.507 nan 8.210 nan 0.000 0.466 199 I N 5.839 126.378 120.570 -0.052 0.000 2.603 199 I HA 0.291 4.594 4.170 0.221 0.000 0.300 199 I C 0.115 176.164 176.117 -0.113 0.000 1.017 199 I CA -0.967 60.290 61.300 -0.073 0.000 1.098 199 I CB 1.924 39.879 38.000 -0.074 0.000 1.279 199 I HN 0.449 nan 8.210 nan 0.000 0.437 200 N N 4.260 122.883 118.700 -0.129 0.000 2.497 200 N HA 0.037 4.910 4.740 0.221 0.000 0.268 200 N C 0.720 176.123 175.510 -0.179 0.000 1.171 200 N CA 0.087 53.038 53.050 -0.165 0.000 0.948 200 N CB 1.090 39.491 38.487 -0.144 0.000 1.069 200 N HN 0.585 nan 8.380 nan 0.000 0.460 201 E N 2.410 122.494 120.200 -0.193 0.000 2.065 201 E HA -0.212 4.271 4.350 0.221 0.000 0.201 201 E C -0.770 175.751 176.600 -0.130 0.000 1.016 201 E CA 1.518 57.825 56.400 -0.156 0.000 0.818 201 E CB -0.555 29.047 29.700 -0.163 0.000 0.749 201 E HN 0.595 nan 8.360 nan 0.000 0.453 202 P HA -0.081 nan 4.420 nan 0.000 0.221 202 P C 1.074 178.269 177.300 -0.175 0.000 1.150 202 P CA 1.339 64.376 63.100 -0.105 0.000 0.800 202 P CB 0.040 31.696 31.700 -0.074 0.000 0.787 203 T N 0.377 114.759 114.554 -0.287 0.000 2.708 203 T HA -0.087 4.396 4.350 0.221 0.000 0.266 203 T C 2.106 176.529 174.700 -0.460 0.000 1.037 203 T CA 1.713 63.456 62.100 -0.594 0.000 1.146 203 T CB -0.890 67.601 68.868 -0.628 0.000 0.865 203 T HN 0.072 nan 8.240 nan 0.000 0.435 204 A N 1.849 124.517 122.820 -0.254 0.000 1.865 204 A HA 0.048 4.501 4.320 0.221 0.000 0.217 204 A C 2.719 180.253 177.584 -0.083 0.000 1.191 204 A CA 2.136 54.091 52.037 -0.138 0.000 0.623 204 A CB -1.381 17.566 19.000 -0.089 0.000 0.826 204 A HN 0.520 nan 8.150 nan 0.000 0.444 205 A N -0.146 122.635 122.820 -0.065 0.000 1.903 205 A HA -0.020 4.432 4.320 0.221 0.000 0.219 205 A C 2.553 180.176 177.584 0.065 0.000 1.191 205 A CA 2.865 54.904 52.037 0.003 0.000 0.638 205 A CB -1.234 17.787 19.000 0.035 0.000 0.823 205 A HN 1.267 nan 8.150 nan 0.000 0.451 206 A N -0.405 122.423 122.820 0.015 0.000 1.908 206 A HA -0.111 4.341 4.320 0.221 0.000 0.218 206 A C 2.151 179.831 177.584 0.159 0.000 1.181 206 A CA 1.603 53.706 52.037 0.110 0.000 0.627 206 A CB -0.638 18.411 19.000 0.081 0.000 0.818 206 A HN 0.525 nan 8.150 nan 0.000 0.445 207 I N -0.229 120.381 120.570 0.066 0.000 2.208 207 I HA -0.320 3.982 4.170 0.221 0.000 0.245 207 I C 2.958 179.126 176.117 0.086 0.000 1.097 207 I CA 1.080 62.448 61.300 0.112 0.000 1.363 207 I CB -0.288 37.741 38.000 0.047 0.000 1.051 207 I HN 0.376 nan 8.210 nan 0.000 0.413 208 A N -0.093 122.731 122.820 0.006 0.000 1.940 208 A HA -0.238 4.215 4.320 0.221 0.000 0.219 208 A C 1.907 179.242 177.584 -0.415 0.000 1.176 208 A CA 1.611 53.538 52.037 -0.182 0.000 0.631 208 A CB -0.878 17.894 19.000 -0.381 0.000 0.814 208 A HN 0.478 nan 8.150 nan 0.000 0.446 209 Y N -0.577 119.674 120.300 -0.081 0.000 2.490 209 Y HA 0.324 5.018 4.550 0.239 0.000 0.281 209 Y C 1.855 177.755 175.900 -0.001 0.000 1.174 209 Y CA 0.086 58.148 58.100 -0.063 0.000 1.295 209 Y CB -0.285 38.144 38.460 -0.052 0.000 1.062 209 Y HN 0.460 nan 8.280 nan 0.000 0.522 210 G N 0.111 108.997 108.800 0.143 0.000 2.155 210 G HA2 -0.322 3.771 3.960 0.221 0.000 0.257 210 G HA3 -0.322 3.771 3.960 0.221 0.000 0.257 210 G C 0.975 175.954 174.900 0.131 0.000 0.983 210 G CA 0.628 45.804 45.100 0.127 0.000 0.676 210 G HN 0.468 nan 8.290 nan 0.000 0.528 211 L N 0.790 122.118 121.223 0.175 0.000 2.465 211 L HA 0.067 4.540 4.340 0.221 0.000 0.224 211 L C 2.526 179.459 176.870 0.106 0.000 1.145 211 L CA 1.291 56.218 54.840 0.145 0.000 0.834 211 L CB -0.306 41.861 42.059 0.180 0.000 0.944 211 L HN 0.468 nan 8.230 nan 0.000 0.451 212 D N 0.064 120.562 120.400 0.163 0.000 2.317 212 D HA -0.143 4.630 4.640 0.221 0.000 0.211 212 D C 1.714 177.987 176.300 -0.044 0.000 0.966 212 D CA 0.668 54.665 54.000 -0.006 0.000 0.876 212 D CB 0.058 40.990 40.800 0.220 0.000 0.927 212 D HN 0.246 nan 8.370 nan 0.000 0.519 213 K N 0.412 120.821 120.400 0.014 0.000 2.001 213 K HA 0.009 4.462 4.320 0.221 0.000 0.208 213 K C 0.890 177.477 176.600 -0.022 0.000 1.048 213 K CA 0.396 56.683 56.287 0.000 0.000 0.932 213 K CB -0.073 32.441 32.500 0.023 0.000 0.715 213 K HN 0.026 nan 8.250 nan 0.000 0.437 214 R N 2.258 122.749 120.500 -0.015 0.000 2.505 214 R HA -0.114 4.358 4.340 0.221 0.000 0.274 214 R C 0.155 176.431 176.300 -0.040 0.000 0.955 214 R CA 0.339 56.426 56.100 -0.022 0.000 1.109 214 R CB -0.017 30.274 30.300 -0.014 0.000 0.890 214 R HN 0.337 nan 8.270 nan 0.000 0.415 215 E N 1.227 121.408 120.200 -0.030 0.000 2.266 215 E HA 0.383 4.866 4.350 0.221 0.000 0.277 215 E C 0.160 176.739 176.600 -0.034 0.000 1.018 215 E CA 0.155 56.534 56.400 -0.034 0.000 0.840 215 E CB 1.039 30.725 29.700 -0.023 0.000 1.082 215 E HN 0.703 nan 8.360 nan 0.000 0.395 216 G N 2.810 111.587 108.800 -0.038 0.000 2.712 216 G HA2 -0.207 3.885 3.960 0.221 0.000 0.683 216 G HA3 -0.207 3.885 3.960 0.221 0.000 0.683 216 G C -1.033 173.842 174.900 -0.043 0.000 1.320 216 G CA -0.495 44.585 45.100 -0.033 0.000 0.847 216 G HN 0.629 nan 8.290 nan 0.000 0.553 217 E N 1.018 121.197 120.200 -0.034 0.000 2.223 217 E HA 0.462 4.945 4.350 0.221 0.000 0.282 217 E C 0.167 176.751 176.600 -0.027 0.000 1.046 217 E CA -0.179 56.200 56.400 -0.035 0.000 0.857 217 E CB 0.816 30.502 29.700 -0.022 0.000 1.055 217 E HN 0.393 nan 8.360 nan 0.000 0.409 218 K N 2.768 123.149 120.400 -0.032 0.000 2.371 218 K HA 0.411 4.864 4.320 0.221 0.000 0.251 218 K C -0.738 175.863 176.600 0.001 0.000 0.934 218 K CA -0.977 55.300 56.287 -0.016 0.000 0.798 218 K CB 1.628 34.116 32.500 -0.019 0.000 1.204 218 K HN 0.379 nan 8.250 nan 0.000 0.427 219 N N 2.533 121.240 118.700 0.011 0.000 2.426 219 N HA 0.409 5.282 4.740 0.221 0.000 0.275 219 N C -0.368 175.153 175.510 0.018 0.000 1.019 219 N CA -0.335 52.731 53.050 0.027 0.000 0.941 219 N CB 1.372 39.880 38.487 0.035 0.000 1.123 219 N HN 0.416 nan 8.380 nan 0.000 0.486 220 I N 1.963 122.557 120.570 0.040 0.000 2.418 220 I HA 0.295 4.598 4.170 0.221 0.000 0.287 220 I C -0.348 175.785 176.117 0.028 0.000 1.008 220 I CA -0.825 60.492 61.300 0.028 0.000 1.104 220 I CB 2.049 40.098 38.000 0.082 0.000 1.264 220 I HN 0.205 nan 8.210 nan 0.000 0.438 221 L N 7.907 129.119 121.223 -0.019 0.000 2.264 221 L HA 0.522 4.995 4.340 0.221 0.000 0.289 221 L C -0.693 176.201 176.870 0.039 0.000 1.044 221 L CA -0.386 54.467 54.840 0.022 0.000 0.807 221 L CB 1.126 43.194 42.059 0.014 0.000 1.192 221 L HN 0.336 nan 8.230 nan 0.000 0.425 222 V N 5.618 125.576 119.914 0.072 0.000 2.427 222 V HA 0.348 4.601 4.120 0.221 0.000 0.286 222 V C -0.572 175.618 176.094 0.161 0.000 1.034 222 V CA -0.410 61.947 62.300 0.095 0.000 0.893 222 V CB 1.317 33.168 31.823 0.046 0.000 0.982 222 V HN 0.597 nan 8.190 nan 0.000 0.452 223 F N 4.276 124.254 119.950 0.047 0.000 2.434 223 F HA 0.570 5.310 4.527 0.355 0.000 0.355 223 F C -0.493 175.396 175.800 0.149 0.000 1.115 223 F CA -0.473 57.599 58.000 0.120 0.000 1.010 223 F CB 1.200 40.295 39.000 0.157 0.000 1.234 223 F HN 0.547 nan 8.300 nan 0.000 0.439 224 D N 6.941 127.373 120.400 0.054 0.000 2.446 224 D HA 0.198 4.971 4.640 0.221 0.000 0.251 224 D C -1.691 174.703 176.300 0.157 0.000 1.137 224 D CA -0.326 53.737 54.000 0.105 0.000 0.890 224 D CB 1.180 41.997 40.800 0.029 0.000 1.071 224 D HN 0.472 nan 8.370 nan 0.000 0.528 225 L N 4.513 125.876 121.223 0.233 0.000 2.321 225 L HA 0.665 5.137 4.340 0.221 0.000 0.272 225 L C 0.573 177.541 176.870 0.164 0.000 1.050 225 L CA -0.225 54.755 54.840 0.233 0.000 0.893 225 L CB 0.787 42.990 42.059 0.240 0.000 1.272 225 L HN 0.407 nan 8.230 nan 0.000 0.435 226 G N 1.996 110.872 108.800 0.126 0.000 2.509 226 G HA2 0.390 4.483 3.960 0.221 0.000 0.269 226 G HA3 0.390 4.483 3.960 0.221 0.000 0.269 226 G C 0.768 175.713 174.900 0.075 0.000 1.416 226 G CA -0.076 45.086 45.100 0.104 0.000 1.052 226 G HN 0.626 nan 8.290 nan 0.000 0.542 227 G N -1.613 107.248 108.800 0.101 0.000 2.511 227 G HA2 0.320 4.413 3.960 0.221 0.000 0.217 227 G HA3 0.320 4.413 3.960 0.221 0.000 0.217 227 G C 1.036 175.939 174.900 0.004 0.000 1.133 227 G CA 1.307 46.455 45.100 0.078 0.000 0.792 227 G HN 1.169 nan 8.290 nan 0.000 0.539 228 G N -0.842 107.963 108.800 0.010 0.000 3.738 228 G HA2 0.394 4.487 3.960 0.221 0.000 0.241 228 G HA3 0.394 4.487 3.960 0.221 0.000 0.241 228 G C 0.126 175.001 174.900 -0.042 0.000 1.068 228 G CA 0.793 45.879 45.100 -0.022 0.000 0.899 228 G HN 0.686 nan 8.290 nan 0.000 0.519 229 T N -1.996 112.557 114.554 -0.002 0.000 2.923 229 T HA 0.633 5.116 4.350 0.221 0.000 0.311 229 T C -1.831 172.934 174.700 0.108 0.000 1.183 229 T CA -0.822 61.286 62.100 0.015 0.000 1.020 229 T CB 2.553 71.425 68.868 0.007 0.000 1.165 229 T HN 0.247 nan 8.240 nan 0.000 0.482 230 F N 2.113 122.010 119.950 -0.087 0.000 2.460 230 F HA 0.628 5.279 4.527 0.205 0.000 0.341 230 F C -1.436 174.293 175.800 -0.119 0.000 1.130 230 F CA -1.448 56.478 58.000 -0.123 0.000 0.962 230 F CB 1.195 40.113 39.000 -0.137 0.000 1.171 230 F HN 0.598 nan 8.300 nan 0.000 0.436 231 D N 5.961 126.098 120.400 -0.438 0.000 2.502 231 D HA 0.466 5.239 4.640 0.221 0.000 0.249 231 D C -1.002 174.953 176.300 -0.575 0.000 1.092 231 D CA -0.107 53.624 54.000 -0.449 0.000 0.839 231 D CB 2.745 43.481 40.800 -0.108 0.000 1.264 231 D HN 0.266 nan 8.370 nan 0.000 0.511 232 V N 1.204 120.773 119.914 -0.574 0.000 2.495 232 V HA 0.600 4.853 4.120 0.221 0.000 0.298 232 V C 0.029 176.038 176.094 -0.140 0.000 1.031 232 V CA -0.569 61.524 62.300 -0.345 0.000 0.871 232 V CB 1.882 33.489 31.823 -0.361 0.000 0.988 232 V HN 0.462 nan 8.190 nan 0.000 0.432 233 S N 4.854 120.527 115.700 -0.044 0.000 2.571 233 S HA 0.556 5.159 4.470 0.221 0.000 0.284 233 S C -1.040 173.582 174.600 0.036 0.000 1.128 233 S CA -0.486 57.713 58.200 -0.002 0.000 0.970 233 S CB 1.805 65.000 63.200 -0.008 0.000 1.039 233 S HN 0.606 nan 8.310 nan 0.000 0.485 234 L N 4.869 126.121 121.223 0.049 0.000 2.257 234 L HA 0.554 5.027 4.340 0.221 0.000 0.290 234 L C -1.201 175.711 176.870 0.070 0.000 1.044 234 L CA -0.297 54.584 54.840 0.067 0.000 0.810 234 L CB 0.139 42.243 42.059 0.076 0.000 1.193 234 L HN 0.655 nan 8.230 nan 0.000 0.425 235 L N 3.928 125.202 121.223 0.085 0.000 2.334 235 L HA 0.508 4.980 4.340 0.221 0.000 0.272 235 L C 0.164 177.107 176.870 0.122 0.000 1.020 235 L CA -0.554 54.360 54.840 0.124 0.000 0.812 235 L CB 2.093 44.258 42.059 0.176 0.000 1.264 235 L HN 0.482 nan 8.230 nan 0.000 0.439 236 T N 2.539 117.170 114.554 0.128 0.000 2.792 236 T HA 0.510 4.993 4.350 0.221 0.000 0.280 236 T C -0.750 173.966 174.700 0.027 0.000 0.990 236 T CA -0.255 61.887 62.100 0.071 0.000 0.960 236 T CB 1.424 70.318 68.868 0.044 0.000 0.939 236 T HN 0.286 nan 8.240 nan 0.000 0.439 237 I N 3.696 124.226 120.570 -0.066 0.000 2.377 237 I HA 0.616 4.918 4.170 0.221 0.000 0.293 237 I C -1.088 174.923 176.117 -0.177 0.000 0.987 237 I CA -0.289 60.848 61.300 -0.272 0.000 1.185 237 I CB 1.346 39.102 38.000 -0.407 0.000 1.341 237 I HN 0.432 nan 8.210 nan 0.000 0.455 238 D N 6.272 126.557 120.400 -0.192 0.000 2.613 238 D HA 0.250 5.023 4.640 0.221 0.000 0.230 238 D C -0.422 175.802 176.300 -0.128 0.000 1.365 238 D CA -0.174 53.753 54.000 -0.121 0.000 0.976 238 D CB 0.621 41.378 40.800 -0.072 0.000 1.415 238 D HN 0.686 nan 8.370 nan 0.000 0.589 239 N N 3.133 121.766 118.700 -0.112 0.000 2.725 239 N HA -0.241 4.631 4.740 0.221 0.000 0.251 239 N C 0.872 176.309 175.510 -0.121 0.000 1.031 239 N CA 0.807 53.801 53.050 -0.094 0.000 0.720 239 N CB -0.724 37.727 38.487 -0.060 0.000 0.930 239 N HN 0.844 nan 8.380 nan 0.000 0.543 240 G N -1.431 107.254 108.800 -0.193 0.000 2.186 240 G HA2 -0.334 3.759 3.960 0.221 0.000 0.266 240 G HA3 -0.334 3.759 3.960 0.221 0.000 0.266 240 G C 0.130 174.871 174.900 -0.265 0.000 0.982 240 G CA 0.608 45.564 45.100 -0.240 0.000 0.670 240 G HN 0.490 nan 8.290 nan 0.000 0.533 241 V N 0.924 120.695 119.914 -0.237 0.000 2.364 241 V HA 0.612 4.865 4.120 0.221 0.000 0.272 241 V C 0.333 176.299 176.094 -0.214 0.000 1.036 241 V CA -0.790 61.424 62.300 -0.143 0.000 0.880 241 V CB 0.813 32.606 31.823 -0.051 0.000 0.991 241 V HN 0.195 nan 8.190 nan 0.000 0.460 242 F N 2.890 122.844 119.950 0.006 0.000 2.396 242 F HA 0.484 5.142 4.527 0.217 0.000 0.343 242 F C 0.604 176.409 175.800 0.008 0.000 1.104 242 F CA -0.111 57.893 58.000 0.008 0.000 1.161 242 F CB 1.042 40.046 39.000 0.007 0.000 1.146 242 F HN 0.501 nan 8.300 nan 0.000 0.522 243 E N 2.377 122.692 120.200 0.191 0.000 2.234 243 E HA 0.464 4.947 4.350 0.221 0.000 0.266 243 E C -1.628 175.043 176.600 0.119 0.000 0.877 243 E CA -0.780 55.694 56.400 0.123 0.000 0.758 243 E CB 1.888 31.631 29.700 0.073 0.000 1.170 243 E HN 0.398 nan 8.360 nan 0.000 0.415 244 V N 5.188 125.156 119.914 0.089 0.000 2.455 244 V HA 0.053 4.306 4.120 0.221 0.000 0.273 244 V C 1.058 177.188 176.094 0.060 0.000 1.045 244 V CA -0.173 62.167 62.300 0.068 0.000 0.976 244 V CB 0.970 32.820 31.823 0.045 0.000 0.993 244 V HN 0.670 nan 8.190 nan 0.000 0.475 245 V N 3.417 123.367 119.914 0.060 0.000 2.575 245 V HA 0.422 4.675 4.120 0.221 0.000 0.242 245 V C 0.862 176.986 176.094 0.049 0.000 1.045 245 V CA 1.240 63.572 62.300 0.053 0.000 1.065 245 V CB 0.049 31.905 31.823 0.055 0.000 0.717 245 V HN 0.943 nan 8.190 nan 0.000 0.467 246 A N 0.146 122.995 122.820 0.049 0.000 2.540 246 A HA 0.661 5.114 4.320 0.221 0.000 0.297 246 A C -0.351 177.254 177.584 0.035 0.000 1.056 246 A CA 0.083 52.145 52.037 0.042 0.000 0.700 246 A CB 1.452 20.478 19.000 0.044 0.000 1.280 246 A HN 0.271 nan 8.150 nan 0.000 0.398 247 T N 0.035 114.607 114.554 0.030 0.000 2.856 247 T HA 0.733 5.216 4.350 0.221 0.000 0.283 247 T C -0.281 174.399 174.700 -0.034 0.000 1.008 247 T CA -0.653 61.454 62.100 0.012 0.000 0.997 247 T CB 1.800 70.714 68.868 0.076 0.000 0.992 247 T HN 0.651 nan 8.240 nan 0.000 0.454 248 N N 0.549 119.190 118.700 -0.099 0.000 3.600 248 N HA 0.766 5.638 4.740 0.221 0.000 0.351 248 N C 0.229 175.563 175.510 -0.293 0.000 1.614 248 N CA 0.464 53.425 53.050 -0.150 0.000 0.664 248 N CB 1.538 39.966 38.487 -0.097 0.000 2.485 248 N HN 1.224 nan 8.380 nan 0.000 0.629 249 G N 0.459 109.058 108.800 -0.334 0.000 2.306 249 G HA2 -0.009 4.084 3.960 0.221 0.000 0.262 249 G HA3 -0.009 4.084 3.960 0.221 0.000 0.262 249 G C -2.031 172.803 174.900 -0.110 0.000 1.263 249 G CA -0.252 44.532 45.100 -0.528 0.000 1.088 249 G HN 0.632 nan 8.290 nan 0.000 0.489 250 D N -0.507 119.903 120.400 0.018 0.000 2.763 250 D HA 0.526 5.299 4.640 0.221 0.000 0.235 250 D C 1.666 177.989 176.300 0.038 0.000 1.334 250 D CA 0.583 54.637 54.000 0.090 0.000 0.950 250 D CB 1.299 42.218 40.800 0.199 0.000 1.433 250 D HN 0.820 nan 8.370 nan 0.000 0.580 251 T N 0.921 115.470 114.554 -0.009 0.000 2.897 251 T HA -0.165 4.318 4.350 0.221 0.000 0.271 251 T C 0.702 175.225 174.700 -0.295 0.000 1.084 251 T CA 1.235 63.264 62.100 -0.118 0.000 1.123 251 T CB -0.263 68.548 68.868 -0.095 0.000 0.865 251 T HN 0.448 nan 8.240 nan 0.000 0.496 252 H N -0.179 118.878 119.070 -0.022 0.000 2.591 252 H HA 0.660 5.349 4.556 0.221 0.000 0.241 252 H C -1.044 174.251 175.328 -0.055 0.000 1.292 252 H CA -0.719 55.298 56.048 -0.051 0.000 1.022 252 H CB 0.314 30.009 29.762 -0.112 0.000 1.875 252 H HN 0.209 nan 8.280 nan 0.000 0.570 253 L N 0.568 121.805 121.223 0.025 0.000 2.409 253 L HA 0.802 5.275 4.340 0.221 0.000 0.272 253 L C -0.013 176.804 176.870 -0.088 0.000 0.980 253 L CA -0.108 54.715 54.840 -0.027 0.000 0.826 253 L CB 1.507 43.578 42.059 0.021 0.000 1.268 253 L HN 0.374 nan 8.230 nan 0.000 0.407 254 G N 1.817 110.463 108.800 -0.257 0.000 2.561 254 G HA2 0.402 4.495 3.960 0.221 0.000 0.310 254 G HA3 0.402 4.495 3.960 0.221 0.000 0.310 254 G C 0.293 174.712 174.900 -0.801 0.000 1.292 254 G CA -0.083 44.807 45.100 -0.351 0.000 0.811 254 G HN 0.800 nan 8.290 nan 0.000 0.482 255 G N -0.485 108.008 108.800 -0.512 0.000 2.450 255 G HA2 -0.113 3.980 3.960 0.221 0.000 0.220 255 G HA3 -0.113 3.980 3.960 0.221 0.000 0.220 255 G C 1.239 176.008 174.900 -0.219 0.000 1.130 255 G CA 1.666 46.540 45.100 -0.376 0.000 0.760 255 G HN 0.647 nan 8.290 nan 0.000 0.557 256 E N 0.434 120.542 120.200 -0.153 0.000 2.153 256 E HA -0.103 4.379 4.350 0.221 0.000 0.194 256 E C 1.989 178.544 176.600 -0.075 0.000 0.988 256 E CA 1.006 57.369 56.400 -0.061 0.000 0.811 256 E CB 0.009 29.683 29.700 -0.043 0.000 0.746 256 E HN 0.410 nan 8.360 nan 0.000 0.466 257 D N 0.049 120.327 120.400 -0.203 0.000 2.178 257 D HA -0.134 4.639 4.640 0.221 0.000 0.202 257 D C 1.643 177.946 176.300 0.005 0.000 0.974 257 D CA 0.870 54.785 54.000 -0.141 0.000 0.841 257 D CB -0.077 40.604 40.800 -0.197 0.000 0.953 257 D HN 0.193 nan 8.370 nan 0.000 0.478 258 F N 1.971 121.955 119.950 0.057 0.000 2.186 258 F HA -0.065 4.593 4.527 0.219 0.000 0.299 258 F C 2.138 178.026 175.800 0.147 0.000 1.090 258 F CA 0.295 58.337 58.000 0.069 0.000 1.307 258 F CB -0.993 38.136 39.000 0.215 0.000 1.019 258 F HN -0.150 nan 8.300 nan 0.000 0.489 259 D N 0.458 121.034 120.400 0.294 0.000 2.092 259 D HA -0.191 4.582 4.640 0.221 0.000 0.193 259 D C 2.170 178.569 176.300 0.164 0.000 0.994 259 D CA 1.423 55.556 54.000 0.221 0.000 0.828 259 D CB -0.728 40.155 40.800 0.138 0.000 0.963 259 D HN 0.370 nan 8.370 nan 0.000 0.450 260 Q N 0.209 120.074 119.800 0.107 0.000 2.077 260 Q HA -0.149 4.323 4.340 0.221 0.000 0.206 260 Q C 2.258 178.306 176.000 0.081 0.000 0.989 260 Q CA 1.067 56.916 55.803 0.076 0.000 0.853 260 Q CB -0.033 28.729 28.738 0.040 0.000 0.907 260 Q HN 0.126 nan 8.270 nan 0.000 0.418 261 R N 0.073 120.620 120.500 0.078 0.000 2.105 261 R HA -0.121 4.351 4.340 0.221 0.000 0.239 261 R C 2.191 178.530 176.300 0.065 0.000 1.135 261 R CA 1.156 57.279 56.100 0.039 0.000 0.967 261 R CB -0.754 29.533 30.300 -0.023 0.000 0.861 261 R HN 0.220 nan 8.270 nan 0.000 0.442 262 V N 1.420 121.414 119.914 0.133 0.000 2.488 262 V HA -0.189 4.064 4.120 0.221 0.000 0.246 262 V C 2.481 178.752 176.094 0.295 0.000 1.046 262 V CA 1.315 63.735 62.300 0.199 0.000 1.053 262 V CB -0.437 31.579 31.823 0.322 0.000 0.679 262 V HN 0.208 nan 8.190 nan 0.000 0.458 263 M N 0.089 119.831 119.600 0.237 0.000 2.082 263 M HA -0.266 4.346 4.480 0.221 0.000 0.258 263 M C 2.168 178.567 176.300 0.165 0.000 1.071 263 M CA 2.165 57.586 55.300 0.201 0.000 1.103 263 M CB -1.055 31.613 32.600 0.114 0.000 1.307 263 M HN 0.298 nan 8.290 nan 0.000 0.409 264 E N -0.304 119.963 120.200 0.112 0.000 2.130 264 E HA -0.271 4.212 4.350 0.221 0.000 0.196 264 E C 1.873 178.520 176.600 0.078 0.000 0.998 264 E CA 1.862 58.309 56.400 0.079 0.000 0.806 264 E CB -0.523 29.208 29.700 0.052 0.000 0.738 264 E HN 0.618 nan 8.360 nan 0.000 0.459 265 H N -0.762 118.282 119.070 -0.043 0.000 2.387 265 H HA -0.115 4.575 4.556 0.223 0.000 0.299 265 H C 1.436 176.687 175.328 -0.128 0.000 1.090 265 H CA 1.579 57.533 56.048 -0.156 0.000 1.332 265 H CB -0.057 29.509 29.762 -0.327 0.000 1.386 265 H HN 0.085 nan 8.280 nan 0.000 0.516 266 F N -0.255 119.668 119.950 -0.045 0.000 2.317 266 F HA 0.118 4.777 4.527 0.221 0.000 0.293 266 F C 2.297 178.151 175.800 0.090 0.000 1.085 266 F CA 0.498 58.481 58.000 -0.028 0.000 1.390 266 F CB -0.262 38.802 39.000 0.106 0.000 1.077 266 F HN 0.145 nan 8.300 nan 0.000 0.517 267 I N 0.016 120.722 120.570 0.227 0.000 2.208 267 I HA -0.330 3.973 4.170 0.221 0.000 0.245 267 I C 2.220 178.429 176.117 0.153 0.000 1.097 267 I CA 1.461 62.862 61.300 0.168 0.000 1.363 267 I CB -0.394 37.655 38.000 0.082 0.000 1.051 267 I HN 0.051 nan 8.210 nan 0.000 0.413 268 K N 0.365 120.816 120.400 0.085 0.000 2.026 268 K HA -0.209 4.244 4.320 0.221 0.000 0.208 268 K C 2.029 178.663 176.600 0.056 0.000 1.048 268 K CA 1.384 57.700 56.287 0.050 0.000 0.929 268 K CB -0.307 32.200 32.500 0.011 0.000 0.713 268 K HN 0.130 nan 8.250 nan 0.000 0.439 269 L N -0.109 121.131 121.223 0.029 0.000 2.083 269 L HA -0.157 4.316 4.340 0.221 0.000 0.209 269 L C 1.961 178.933 176.870 0.169 0.000 1.083 269 L CA 1.656 56.529 54.840 0.055 0.000 0.752 269 L CB -0.566 41.488 42.059 -0.007 0.000 0.899 269 L HN 0.166 nan 8.230 nan 0.000 0.433 270 Y N 0.757 121.164 120.300 0.178 0.000 2.133 270 Y HA -0.221 4.462 4.550 0.221 0.000 0.287 270 Y C 2.306 178.270 175.900 0.106 0.000 1.134 270 Y CA 2.049 60.275 58.100 0.209 0.000 1.133 270 Y CB -0.096 38.560 38.460 0.326 0.000 0.987 270 Y HN 0.188 nan 8.280 nan 0.000 0.502 271 K N 0.669 121.203 120.400 0.223 0.000 2.720 271 K HA -0.000 4.453 4.320 0.221 0.000 0.206 271 K C 1.081 177.709 176.600 0.047 0.000 1.000 271 K CA 1.134 57.484 56.287 0.105 0.000 1.067 271 K CB -0.404 32.144 32.500 0.081 0.000 0.861 271 K HN 0.330 nan 8.250 nan 0.000 0.492 272 K N -1.476 118.937 120.400 0.022 0.000 2.658 272 K HA 0.110 4.563 4.320 0.221 0.000 0.202 272 K C 1.794 178.375 176.600 -0.032 0.000 1.563 272 K CA 0.471 56.759 56.287 0.001 0.000 1.129 272 K CB -0.252 32.254 32.500 0.010 0.000 1.507 272 K HN 0.154 nan 8.250 nan 0.000 0.581 273 K N 0.955 121.309 120.400 -0.076 0.000 2.379 273 K HA 0.130 4.582 4.320 0.221 0.000 0.194 273 K C 2.007 178.511 176.600 -0.161 0.000 1.031 273 K CA 1.901 58.117 56.287 -0.117 0.000 1.037 273 K CB -0.061 32.356 32.500 -0.139 0.000 0.824 273 K HN 0.713 nan 8.250 nan 0.000 0.516 274 T N -6.767 107.675 114.554 -0.186 0.000 3.010 274 T HA 0.363 4.846 4.350 0.221 0.000 0.253 274 T C 1.875 176.553 174.700 -0.038 0.000 0.939 274 T CA 1.331 63.343 62.100 -0.148 0.000 0.910 274 T CB 0.603 69.310 68.868 -0.269 0.000 1.226 274 T HN 1.267 nan 8.240 nan 0.000 0.508 275 G N 1.891 110.683 108.800 -0.014 0.000 2.241 275 G HA2 -0.209 3.883 3.960 0.221 0.000 0.244 275 G HA3 -0.209 3.883 3.960 0.221 0.000 0.244 275 G C 0.153 175.092 174.900 0.064 0.000 0.998 275 G CA 0.125 45.241 45.100 0.026 0.000 0.621 275 G HN 0.645 nan 8.290 nan 0.000 0.519 276 K N 1.039 121.503 120.400 0.106 0.000 2.219 276 K HA 0.451 4.904 4.320 0.221 0.000 0.258 276 K C -0.755 175.888 176.600 0.071 0.000 1.008 276 K CA -0.154 56.236 56.287 0.172 0.000 0.928 276 K CB 0.979 33.699 32.500 0.367 0.000 0.983 276 K HN 0.279 nan 8.250 nan 0.000 0.484 277 D N 0.904 121.263 120.400 -0.069 0.000 2.440 277 D HA 0.138 4.911 4.640 0.221 0.000 0.252 277 D C 0.831 176.840 176.300 -0.486 0.000 1.180 277 D CA -0.420 53.480 54.000 -0.166 0.000 0.894 277 D CB 0.901 41.669 40.800 -0.053 0.000 1.111 277 D HN 0.096 nan 8.370 nan 0.000 0.544 278 V N 4.628 124.179 119.914 -0.605 0.000 2.439 278 V HA -0.278 3.975 4.120 0.221 0.000 0.253 278 V C 2.394 178.245 176.094 -0.405 0.000 1.074 278 V CA 1.630 63.460 62.300 -0.784 0.000 1.076 278 V CB -0.533 30.971 31.823 -0.531 0.000 0.664 278 V HN 0.610 nan 8.190 nan 0.000 0.461 279 R N -0.033 120.341 120.500 -0.210 0.000 2.193 279 R HA -0.133 4.340 4.340 0.221 0.000 0.229 279 R C 2.314 178.589 176.300 -0.042 0.000 1.110 279 R CA 0.939 56.985 56.100 -0.090 0.000 0.988 279 R CB -0.312 29.963 30.300 -0.043 0.000 0.871 279 R HN 0.546 nan 8.270 nan 0.000 0.458 280 K N 0.258 120.639 120.400 -0.031 0.000 2.211 280 K HA -0.125 4.328 4.320 0.221 0.000 0.204 280 K C 0.333 176.988 176.600 0.092 0.000 1.047 280 K CA 0.887 57.209 56.287 0.058 0.000 0.935 280 K CB 0.008 32.591 32.500 0.137 0.000 0.728 280 K HN -0.007 nan 8.250 nan 0.000 0.452 281 D N -0.052 120.411 120.400 0.104 0.000 2.440 281 D HA 0.024 4.796 4.640 0.221 0.000 0.239 281 D C 0.442 176.756 176.300 0.023 0.000 1.084 281 D CA -0.425 53.636 54.000 0.102 0.000 0.843 281 D CB 0.749 41.682 40.800 0.221 0.000 1.097 281 D HN 0.061 nan 8.370 nan 0.000 0.531 282 N N 4.158 122.874 118.700 0.027 0.000 2.270 282 N HA -0.160 4.713 4.740 0.221 0.000 0.181 282 N C 1.102 176.626 175.510 0.023 0.000 1.016 282 N CA 0.681 53.744 53.050 0.021 0.000 0.870 282 N CB -0.019 38.488 38.487 0.034 0.000 0.979 282 N HN 0.311 nan 8.380 nan 0.000 0.431 283 R N 0.785 121.302 120.500 0.028 0.000 2.120 283 R HA 0.111 4.583 4.340 0.221 0.000 0.234 283 R C 2.474 178.798 176.300 0.041 0.000 1.123 283 R CA 1.428 57.547 56.100 0.032 0.000 0.975 283 R CB -0.455 29.863 30.300 0.030 0.000 0.866 283 R HN 0.320 nan 8.270 nan 0.000 0.446 284 A N 0.793 123.622 122.820 0.016 0.000 1.898 284 A HA -0.063 4.390 4.320 0.221 0.000 0.216 284 A C 2.364 180.011 177.584 0.104 0.000 1.181 284 A CA 1.163 53.192 52.037 -0.014 0.000 0.620 284 A CB -0.486 18.332 19.000 -0.305 0.000 0.819 284 A HN 0.119 nan 8.150 nan 0.000 0.442 285 V N 0.062 119.986 119.914 0.016 0.000 2.358 285 V HA -0.267 3.986 4.120 0.221 0.000 0.246 285 V C 2.789 178.902 176.094 0.032 0.000 1.047 285 V CA 2.410 64.725 62.300 0.025 0.000 1.035 285 V CB -0.620 31.201 31.823 -0.004 0.000 0.658 285 V HN 0.778 nan 8.190 nan 0.000 0.452 286 Q N 0.661 120.478 119.800 0.029 0.000 2.084 286 Q HA -0.232 4.241 4.340 0.221 0.000 0.202 286 Q C 2.081 178.085 176.000 0.007 0.000 0.978 286 Q CA 1.986 57.799 55.803 0.017 0.000 0.844 286 Q CB -0.337 28.412 28.738 0.019 0.000 0.898 286 Q HN 0.523 nan 8.270 nan 0.000 0.426 287 K N -0.475 119.944 120.400 0.031 0.000 2.097 287 K HA -0.112 4.340 4.320 0.221 0.000 0.206 287 K C 1.872 178.424 176.600 -0.081 0.000 1.049 287 K CA 1.123 57.415 56.287 0.008 0.000 0.933 287 K CB -0.264 32.280 32.500 0.073 0.000 0.717 287 K HN 0.212 nan 8.250 nan 0.000 0.442 288 L N 1.227 122.387 121.223 -0.104 0.000 2.046 288 L HA -0.162 4.311 4.340 0.221 0.000 0.208 288 L C 2.255 179.045 176.870 -0.133 0.000 1.077 288 L CA 1.648 56.333 54.840 -0.258 0.000 0.747 288 L CB -0.304 41.607 42.059 -0.247 0.000 0.896 288 L HN 0.067 nan 8.230 nan 0.000 0.432 289 R N -1.205 119.264 120.500 -0.053 0.000 2.081 289 R HA -0.134 4.338 4.340 0.221 0.000 0.235 289 R C 2.398 178.684 176.300 -0.022 0.000 1.131 289 R CA 0.954 57.044 56.100 -0.016 0.000 0.960 289 R CB -0.124 30.173 30.300 -0.005 0.000 0.856 289 R HN 0.218 nan 8.270 nan 0.000 0.436 290 R N 0.655 121.133 120.500 -0.037 0.000 2.073 290 R HA -0.098 4.375 4.340 0.221 0.000 0.234 290 R C 1.991 178.265 176.300 -0.043 0.000 1.134 290 R CA 1.333 57.410 56.100 -0.037 0.000 0.952 290 R CB -0.372 29.906 30.300 -0.037 0.000 0.850 290 R HN 0.315 nan 8.270 nan 0.000 0.433 291 E N 0.186 120.342 120.200 -0.072 0.000 2.152 291 E HA -0.069 4.414 4.350 0.221 0.000 0.192 291 E C 2.151 178.718 176.600 -0.056 0.000 0.983 291 E CA 0.539 56.890 56.400 -0.082 0.000 0.818 291 E CB -0.223 29.391 29.700 -0.143 0.000 0.758 291 E HN 0.064 nan 8.360 nan 0.000 0.467 292 V N 1.285 121.179 119.914 -0.033 0.000 2.270 292 V HA -0.233 4.020 4.120 0.221 0.000 0.245 292 V C 2.225 178.346 176.094 0.045 0.000 1.043 292 V CA 1.728 64.055 62.300 0.045 0.000 1.014 292 V CB -0.412 31.473 31.823 0.103 0.000 0.645 292 V HN 0.223 nan 8.190 nan 0.000 0.447 293 E N -0.072 120.149 120.200 0.034 0.000 2.108 293 E HA -0.324 4.158 4.350 0.221 0.000 0.203 293 E C 2.261 178.860 176.600 -0.002 0.000 1.022 293 E CA 2.004 58.422 56.400 0.030 0.000 0.823 293 E CB -0.138 29.575 29.700 0.022 0.000 0.744 293 E HN 0.555 nan 8.360 nan 0.000 0.456 294 K N -0.237 120.152 120.400 -0.018 0.000 2.103 294 K HA -0.034 4.419 4.320 0.221 0.000 0.204 294 K C 2.076 178.647 176.600 -0.048 0.000 1.052 294 K CA 0.876 57.143 56.287 -0.033 0.000 0.945 294 K CB -0.039 32.442 32.500 -0.032 0.000 0.722 294 K HN 0.075 nan 8.250 nan 0.000 0.443 295 A N 2.132 124.926 122.820 -0.042 0.000 1.865 295 A HA -0.255 4.198 4.320 0.221 0.000 0.217 295 A C 2.082 179.582 177.584 -0.139 0.000 1.191 295 A CA 1.881 53.885 52.037 -0.055 0.000 0.623 295 A CB -0.499 18.500 19.000 -0.002 0.000 0.826 295 A HN 0.257 nan 8.150 nan 0.000 0.444 296 K N -0.460 119.843 120.400 -0.162 0.000 2.044 296 K HA -0.233 4.220 4.320 0.221 0.000 0.210 296 K C 2.288 178.730 176.600 -0.262 0.000 1.049 296 K CA 1.861 57.946 56.287 -0.337 0.000 0.927 296 K CB -0.235 32.192 32.500 -0.122 0.000 0.713 296 K HN 0.444 nan 8.250 nan 0.000 0.443 297 R N -0.184 120.240 120.500 -0.127 0.000 2.081 297 R HA -0.103 4.369 4.340 0.221 0.000 0.235 297 R C 2.454 178.688 176.300 -0.110 0.000 1.131 297 R CA 1.272 57.314 56.100 -0.096 0.000 0.960 297 R CB -0.381 29.882 30.300 -0.061 0.000 0.856 297 R HN 0.323 nan 8.270 nan 0.000 0.436 298 A N 1.230 123.986 122.820 -0.108 0.000 1.908 298 A HA -0.147 4.306 4.320 0.221 0.000 0.218 298 A C 2.087 179.595 177.584 -0.127 0.000 1.181 298 A CA 1.256 53.235 52.037 -0.096 0.000 0.627 298 A CB -0.618 18.340 19.000 -0.071 0.000 0.818 298 A HN 0.218 nan 8.150 nan 0.000 0.445 299 L N 0.008 121.121 121.223 -0.184 0.000 2.549 299 L HA -0.115 4.357 4.340 0.221 0.000 0.230 299 L C 2.419 179.173 176.870 -0.193 0.000 1.162 299 L CA 0.848 55.565 54.840 -0.206 0.000 0.834 299 L CB -0.291 41.584 42.059 -0.306 0.000 0.947 299 L HN 0.295 nan 8.230 nan 0.000 0.452 300 S N -1.207 114.393 115.700 -0.168 0.000 2.414 300 S HA -0.069 4.534 4.470 0.221 0.000 0.227 300 S C 2.101 176.624 174.600 -0.128 0.000 1.022 300 S CA 1.185 59.309 58.200 -0.127 0.000 0.958 300 S CB 0.186 63.331 63.200 -0.092 0.000 0.797 300 S HN 0.406 nan 8.310 nan 0.000 0.493 301 S N 0.639 116.263 115.700 -0.127 0.000 2.506 301 S HA 0.208 4.811 4.470 0.221 0.000 0.230 301 S C 0.607 175.115 174.600 -0.154 0.000 1.066 301 S CA 0.021 58.151 58.200 -0.117 0.000 0.940 301 S CB 0.210 63.365 63.200 -0.076 0.000 0.818 301 S HN 0.473 nan 8.310 nan 0.000 0.518 302 Q N 0.088 119.799 119.800 -0.147 0.000 2.195 302 Q HA 0.425 4.898 4.340 0.221 0.000 0.250 302 Q C 0.027 175.906 176.000 -0.202 0.000 0.988 302 Q CA -0.614 55.117 55.803 -0.119 0.000 0.911 302 Q CB 0.686 29.404 28.738 -0.033 0.000 1.258 302 Q HN 0.324 nan 8.270 nan 0.000 0.475 303 H N -0.594 118.474 119.070 -0.003 0.000 2.575 303 H HA 0.213 4.901 4.556 0.221 0.000 0.267 303 H C -0.190 175.149 175.328 0.018 0.000 0.966 303 H CA 0.480 56.533 56.048 0.009 0.000 1.165 303 H CB 1.076 30.845 29.762 0.012 0.000 1.433 303 H HN 0.479 nan 8.280 nan 0.000 0.544 304 Q N -0.193 119.673 119.800 0.110 0.000 2.418 304 Q HA 0.670 5.143 4.340 0.221 0.000 0.282 304 Q C -1.529 174.497 176.000 0.043 0.000 1.044 304 Q CA -0.790 55.060 55.803 0.079 0.000 0.813 304 Q CB 3.560 32.347 28.738 0.081 0.000 1.428 304 Q HN 0.223 nan 8.270 nan 0.000 0.402 305 A N 0.360 123.207 122.820 0.045 0.000 2.515 305 A HA 0.913 5.366 4.320 0.221 0.000 0.298 305 A C -1.186 176.420 177.584 0.035 0.000 1.059 305 A CA -0.403 51.648 52.037 0.023 0.000 0.698 305 A CB 1.551 20.550 19.000 -0.002 0.000 1.289 305 A HN 0.695 nan 8.150 nan 0.000 0.404 306 R N 1.194 121.701 120.500 0.012 0.000 2.393 306 R HA 0.756 5.229 4.340 0.221 0.000 0.310 306 R C -0.955 175.334 176.300 -0.019 0.000 0.968 306 R CA -0.297 55.804 56.100 0.002 0.000 0.867 306 R CB 0.364 30.661 30.300 -0.005 0.000 1.124 306 R HN 0.724 nan 8.270 nan 0.000 0.450 307 I N 2.186 122.733 120.570 -0.039 0.000 2.354 307 I HA 0.541 4.843 4.170 0.221 0.000 0.286 307 I C 0.421 176.541 176.117 0.006 0.000 1.007 307 I CA -0.426 60.839 61.300 -0.058 0.000 1.167 307 I CB 1.972 39.870 38.000 -0.171 0.000 1.320 307 I HN 0.865 nan 8.210 nan 0.000 0.458 308 E N 7.945 128.145 120.200 0.000 0.000 2.265 308 E HA 0.713 5.196 4.350 0.221 0.000 0.262 308 E C -1.072 175.534 176.600 0.010 0.000 0.889 308 E CA -0.472 55.939 56.400 0.019 0.000 0.789 308 E CB 1.745 31.441 29.700 -0.006 0.000 1.221 308 E HN 0.600 nan 8.360 nan 0.000 0.414 309 I N 1.851 122.446 120.570 0.042 0.000 2.439 309 I HA 0.334 4.637 4.170 0.221 0.000 0.285 309 I C 0.095 176.279 176.117 0.112 0.000 1.021 309 I CA -0.802 60.505 61.300 0.010 0.000 1.091 309 I CB 2.120 40.012 38.000 -0.180 0.000 1.242 309 I HN 0.649 nan 8.210 nan 0.000 0.439 310 E N 4.600 124.857 120.200 0.094 0.000 2.259 310 E HA 0.166 4.648 4.350 0.221 0.000 0.281 310 E C 0.127 176.810 176.600 0.139 0.000 1.027 310 E CA -0.043 56.421 56.400 0.107 0.000 0.838 310 E CB 0.967 30.706 29.700 0.066 0.000 1.066 310 E HN 0.663 nan 8.360 nan 0.000 0.401 311 S N 3.403 119.198 115.700 0.159 0.000 3.797 311 S HA -0.212 4.391 4.470 0.221 0.000 0.374 311 S C 0.083 174.801 174.600 0.196 0.000 0.970 311 S CA 0.522 58.809 58.200 0.144 0.000 1.177 311 S CB -1.289 61.961 63.200 0.084 0.000 0.891 311 S HN 0.667 nan 8.310 nan 0.000 0.491 312 F N 1.274 121.277 119.950 0.089 0.000 2.179 312 F HA 0.363 5.024 4.527 0.222 0.000 0.292 312 F C 0.391 176.262 175.800 0.117 0.000 1.089 312 F CA 1.078 59.115 58.000 0.063 0.000 1.295 312 F CB 0.148 39.187 39.000 0.065 0.000 1.041 312 F HN 0.536 nan 8.300 nan 0.000 0.487 313 Y N 1.408 121.537 120.300 -0.284 0.000 2.332 313 Y HA 0.323 5.006 4.550 0.222 0.000 0.325 313 Y C -0.237 175.626 175.900 -0.061 0.000 1.054 313 Y CA -1.695 56.204 58.100 -0.335 0.000 1.119 313 Y CB 0.547 38.679 38.460 -0.546 0.000 1.168 313 Y HN 0.324 nan 8.280 nan 0.000 0.439 314 E N 3.957 123.914 120.200 -0.405 0.000 2.320 314 E HA -0.256 4.227 4.350 0.221 0.000 0.234 314 E C 1.094 177.641 176.600 -0.089 0.000 1.183 314 E CA 0.953 57.174 56.400 -0.298 0.000 0.713 314 E CB -1.311 28.159 29.700 -0.384 0.000 1.226 314 E HN 1.275 nan 8.360 nan 0.000 0.382 315 G N -0.398 108.381 108.800 -0.035 0.000 2.234 315 G HA2 -0.386 3.707 3.960 0.221 0.000 0.260 315 G HA3 -0.386 3.707 3.960 0.221 0.000 0.260 315 G C 0.204 175.152 174.900 0.080 0.000 0.987 315 G CA 0.739 45.852 45.100 0.022 0.000 0.625 315 G HN 0.361 nan 8.290 nan 0.000 0.532 316 E N 1.076 121.351 120.200 0.125 0.000 2.318 316 E HA 0.531 5.013 4.350 0.221 0.000 0.265 316 E C -0.355 176.421 176.600 0.293 0.000 1.069 316 E CA -0.477 56.042 56.400 0.199 0.000 0.893 316 E CB 0.584 30.433 29.700 0.248 0.000 1.076 316 E HN 0.213 nan 8.360 nan 0.000 0.414 317 D N 1.184 121.749 120.400 0.275 0.000 2.163 317 D HA 0.185 4.958 4.640 0.221 0.000 0.248 317 D C -0.990 175.530 176.300 0.367 0.000 1.035 317 D CA -0.298 53.869 54.000 0.278 0.000 0.872 317 D CB 0.660 41.550 40.800 0.150 0.000 1.183 317 D HN 0.263 nan 8.370 nan 0.000 0.445 318 F N 1.548 121.587 119.950 0.148 0.000 2.385 318 F HA 0.284 4.943 4.527 0.220 0.000 0.360 318 F C -0.000 175.753 175.800 -0.078 0.000 1.122 318 F CA -0.319 57.673 58.000 -0.014 0.000 1.090 318 F CB 0.986 39.657 39.000 -0.549 0.000 1.150 318 F HN 0.020 nan 8.300 nan 0.000 0.472 319 S N 5.782 121.216 115.700 -0.442 0.000 2.605 319 S HA 0.630 5.232 4.470 0.221 0.000 0.308 319 S C -1.157 173.064 174.600 -0.632 0.000 1.113 319 S CA -0.456 57.513 58.200 -0.385 0.000 1.049 319 S CB 0.640 63.736 63.200 -0.172 0.000 1.001 319 S HN 0.691 nan 8.310 nan 0.000 0.480 320 E N 1.637 121.508 120.200 -0.549 0.000 2.433 320 E HA 0.461 4.944 4.350 0.221 0.000 0.278 320 E C -1.184 175.375 176.600 -0.068 0.000 0.976 320 E CA -0.622 55.608 56.400 -0.283 0.000 0.793 320 E CB 1.980 31.526 29.700 -0.258 0.000 1.311 320 E HN 0.683 nan 8.360 nan 0.000 0.460 321 T N -1.075 113.533 114.554 0.091 0.000 2.840 321 T HA 0.578 5.061 4.350 0.221 0.000 0.287 321 T C -0.515 174.337 174.700 0.253 0.000 0.991 321 T CA -0.770 61.403 62.100 0.122 0.000 0.964 321 T CB 0.762 69.674 68.868 0.073 0.000 0.954 321 T HN 0.205 nan 8.240 nan 0.000 0.438 322 L N 4.324 125.714 121.223 0.277 0.000 2.275 322 L HA 0.610 5.083 4.340 0.221 0.000 0.288 322 L C 0.679 177.653 176.870 0.174 0.000 1.046 322 L CA 0.120 55.148 54.840 0.312 0.000 0.805 322 L CB 1.351 43.650 42.059 0.400 0.000 1.193 322 L HN 1.025 nan 8.230 nan 0.000 0.426 323 T N 1.081 115.725 114.554 0.149 0.000 2.899 323 T HA 0.320 4.803 4.350 0.221 0.000 0.284 323 T C 1.073 175.855 174.700 0.137 0.000 1.004 323 T CA -0.388 61.785 62.100 0.121 0.000 1.043 323 T CB 1.141 70.069 68.868 0.099 0.000 1.013 323 T HN 0.739 nan 8.240 nan 0.000 0.518 324 R N 1.120 121.702 120.500 0.136 0.000 2.075 324 R HA 0.039 4.512 4.340 0.221 0.000 0.232 324 R C 2.615 179.031 176.300 0.193 0.000 1.126 324 R CA 1.504 57.705 56.100 0.167 0.000 0.963 324 R CB -1.043 29.327 30.300 0.117 0.000 0.858 324 R HN 0.853 nan 8.270 nan 0.000 0.435 325 A N 0.937 123.837 122.820 0.132 0.000 1.917 325 A HA -0.263 4.189 4.320 0.221 0.000 0.219 325 A C 2.047 179.660 177.584 0.049 0.000 1.182 325 A CA 2.021 54.110 52.037 0.086 0.000 0.633 325 A CB -0.479 18.558 19.000 0.062 0.000 0.819 325 A HN 0.309 nan 8.150 nan 0.000 0.448 326 K N -1.018 119.409 120.400 0.045 0.000 2.031 326 K HA -0.077 4.376 4.320 0.221 0.000 0.205 326 K C 1.637 178.205 176.600 -0.054 0.000 1.049 326 K CA 1.511 57.774 56.287 -0.041 0.000 0.939 326 K CB -0.623 31.829 32.500 -0.080 0.000 0.717 326 K HN 0.344 nan 8.250 nan 0.000 0.438 327 F N 2.053 121.953 119.950 -0.084 0.000 2.087 327 F HA -0.261 4.396 4.527 0.216 0.000 0.299 327 F C 1.635 177.394 175.800 -0.069 0.000 1.100 327 F CA 2.179 60.144 58.000 -0.058 0.000 1.226 327 F CB -0.319 38.696 39.000 0.026 0.000 0.983 327 F HN 0.204 nan 8.300 nan 0.000 0.479 328 E N -0.220 119.923 120.200 -0.095 0.000 2.028 328 E HA -0.254 4.229 4.350 0.221 0.000 0.191 328 E C 2.263 178.707 176.600 -0.259 0.000 0.988 328 E CA 1.239 57.561 56.400 -0.132 0.000 0.799 328 E CB -0.524 29.229 29.700 0.087 0.000 0.755 328 E HN 0.556 nan 8.360 nan 0.000 0.447 329 E N 1.123 121.221 120.200 -0.170 0.000 2.097 329 E HA -0.223 4.259 4.350 0.221 0.000 0.196 329 E C 2.130 178.574 176.600 -0.261 0.000 1.000 329 E CA 0.900 57.194 56.400 -0.178 0.000 0.804 329 E CB -0.085 29.543 29.700 -0.120 0.000 0.740 329 E HN 0.254 nan 8.360 nan 0.000 0.454 330 L N 0.563 121.597 121.223 -0.315 0.000 2.353 330 L HA -0.129 4.343 4.340 0.221 0.000 0.220 330 L C 1.596 178.203 176.870 -0.437 0.000 1.133 330 L CA 0.697 55.339 54.840 -0.330 0.000 0.798 330 L CB -0.181 41.687 42.059 -0.319 0.000 0.922 330 L HN 0.132 nan 8.230 nan 0.000 0.445 331 N N -1.526 116.761 118.700 -0.689 0.000 2.159 331 N HA 0.046 4.919 4.740 0.221 0.000 0.217 331 N C 1.431 176.262 175.510 -1.131 0.000 1.223 331 N CA -0.017 52.388 53.050 -1.074 0.000 0.896 331 N CB 0.754 38.139 38.487 -1.837 0.000 1.064 331 N HN 0.116 nan 8.380 nan 0.000 0.518 332 M N 2.093 121.314 119.600 -0.633 0.000 2.159 332 M HA -0.136 4.477 4.480 0.221 0.000 0.263 332 M C 1.615 177.782 176.300 -0.221 0.000 1.063 332 M CA 1.662 56.756 55.300 -0.343 0.000 1.110 332 M CB -0.232 32.269 32.600 -0.164 0.000 1.374 332 M HN 0.124 nan 8.290 nan 0.000 0.411 333 D N -0.759 119.512 120.400 -0.215 0.000 2.178 333 D HA -0.183 4.589 4.640 0.221 0.000 0.202 333 D C 1.974 178.211 176.300 -0.105 0.000 0.974 333 D CA 1.250 55.177 54.000 -0.123 0.000 0.841 333 D CB -0.737 40.001 40.800 -0.104 0.000 0.953 333 D HN 0.440 nan 8.370 nan 0.000 0.478 334 L N -0.704 120.404 121.223 -0.192 0.000 2.044 334 L HA -0.092 4.381 4.340 0.221 0.000 0.205 334 L C 2.645 179.536 176.870 0.036 0.000 1.075 334 L CA 0.705 55.501 54.840 -0.072 0.000 0.747 334 L CB -0.426 41.615 42.059 -0.031 0.000 0.903 334 L HN -0.116 nan 8.230 nan 0.000 0.435 335 F N 0.721 120.569 119.950 -0.170 0.000 2.091 335 F HA -0.222 4.447 4.527 0.236 0.000 0.299 335 F C 2.780 178.523 175.800 -0.094 0.000 1.103 335 F CA 1.211 59.100 58.000 -0.185 0.000 1.228 335 F CB -1.090 37.750 39.000 -0.266 0.000 0.984 335 F HN 0.014 nan 8.300 nan 0.000 0.477 336 R N 0.158 120.726 120.500 0.112 0.000 2.096 336 R HA -0.133 4.340 4.340 0.221 0.000 0.235 336 R C 2.351 178.678 176.300 0.045 0.000 1.127 336 R CA 1.558 57.696 56.100 0.062 0.000 0.968 336 R CB -0.843 29.477 30.300 0.033 0.000 0.861 336 R HN 0.403 nan 8.270 nan 0.000 0.440 337 S N 0.568 116.285 115.700 0.029 0.000 2.469 337 S HA -0.129 4.474 4.470 0.221 0.000 0.238 337 S C 2.020 176.629 174.600 0.016 0.000 0.998 337 S CA 1.530 59.745 58.200 0.025 0.000 0.957 337 S CB -0.501 62.710 63.200 0.018 0.000 0.764 337 S HN 0.467 nan 8.310 nan 0.000 0.514 338 T N -0.202 114.323 114.554 -0.049 0.000 2.881 338 T HA 0.017 4.499 4.350 0.221 0.000 0.270 338 T C 1.789 176.567 174.700 0.131 0.000 1.068 338 T CA 1.003 62.992 62.100 -0.184 0.000 1.131 338 T CB -0.513 68.117 68.868 -0.396 0.000 0.871 338 T HN 0.287 nan 8.240 nan 0.000 0.479 339 M N 1.072 120.711 119.600 0.065 0.000 2.394 339 M HA 0.127 4.739 4.480 0.221 0.000 0.264 339 M C 2.100 178.361 176.300 -0.064 0.000 1.073 339 M CA 1.051 56.305 55.300 -0.078 0.000 1.111 339 M CB -0.757 31.797 32.600 -0.078 0.000 1.401 339 M HN 0.408 nan 8.290 nan 0.000 0.448 340 K N -0.041 120.389 120.400 0.049 0.000 2.103 340 K HA -0.059 4.393 4.320 0.221 0.000 0.204 340 K C -0.558 176.083 176.600 0.067 0.000 1.052 340 K CA 0.952 57.277 56.287 0.063 0.000 0.945 340 K CB -1.314 31.226 32.500 0.067 0.000 0.722 340 K HN 0.231 nan 8.250 nan 0.000 0.443 341 P HA -0.122 nan 4.420 nan 0.000 0.216 341 P C 1.457 178.768 177.300 0.018 0.000 1.150 341 P CA 0.947 64.075 63.100 0.047 0.000 0.837 341 P CB 0.042 31.763 31.700 0.035 0.000 0.786 342 V N -0.673 119.254 119.914 0.022 0.000 2.407 342 V HA -0.257 3.995 4.120 0.221 0.000 0.248 342 V C 2.552 178.675 176.094 0.050 0.000 1.055 342 V CA 1.781 64.080 62.300 -0.003 0.000 1.049 342 V CB -1.272 30.410 31.823 -0.236 0.000 0.662 342 V HN 0.113 nan 8.190 nan 0.000 0.455 343 Q N -0.220 119.612 119.800 0.054 0.000 2.079 343 Q HA -0.159 4.314 4.340 0.221 0.000 0.200 343 Q C 2.464 178.535 176.000 0.119 0.000 0.974 343 Q CA 1.487 57.395 55.803 0.176 0.000 0.840 343 Q CB -0.127 28.722 28.738 0.186 0.000 0.898 343 Q HN 0.487 nan 8.270 nan 0.000 0.430 344 K N -0.313 120.133 120.400 0.077 0.000 2.057 344 K HA -0.126 4.327 4.320 0.221 0.000 0.207 344 K C 1.995 178.628 176.600 0.056 0.000 1.049 344 K CA 1.100 57.421 56.287 0.056 0.000 0.931 344 K CB -0.203 32.317 32.500 0.034 0.000 0.714 344 K HN 0.108 nan 8.250 nan 0.000 0.440 345 V N 1.891 121.838 119.914 0.054 0.000 2.282 345 V HA -0.288 3.964 4.120 0.221 0.000 0.249 345 V C 2.320 178.468 176.094 0.089 0.000 1.057 345 V CA 1.688 64.023 62.300 0.060 0.000 1.032 345 V CB -0.259 31.596 31.823 0.053 0.000 0.645 345 V HN 0.301 nan 8.190 nan 0.000 0.447 346 L N -0.355 120.943 121.223 0.126 0.000 2.027 346 L HA -0.200 4.273 4.340 0.221 0.000 0.206 346 L C 2.597 179.528 176.870 0.100 0.000 1.074 346 L CA 2.165 57.089 54.840 0.141 0.000 0.745 346 L CB -0.697 41.478 42.059 0.194 0.000 0.898 346 L HN 0.474 nan 8.230 nan 0.000 0.433 347 E N 0.616 120.869 120.200 0.088 0.000 2.038 347 E HA -0.286 4.197 4.350 0.221 0.000 0.195 347 E C 1.504 178.136 176.600 0.053 0.000 1.000 347 E CA 2.006 58.445 56.400 0.065 0.000 0.803 347 E CB -0.046 29.689 29.700 0.059 0.000 0.750 347 E HN 0.423 nan 8.360 nan 0.000 0.448 348 D N -0.047 120.384 120.400 0.051 0.000 2.263 348 D HA -0.101 4.672 4.640 0.221 0.000 0.208 348 D C 1.686 178.013 176.300 0.044 0.000 0.971 348 D CA 1.370 55.395 54.000 0.042 0.000 0.867 348 D CB 0.007 40.828 40.800 0.036 0.000 0.929 348 D HN 0.231 nan 8.370 nan 0.000 0.492 349 S N -1.007 114.726 115.700 0.054 0.000 2.554 349 S HA 0.094 4.696 4.470 0.221 0.000 0.226 349 S C 0.441 175.072 174.600 0.052 0.000 0.980 349 S CA -0.106 58.126 58.200 0.054 0.000 0.939 349 S CB 0.627 63.864 63.200 0.062 0.000 0.832 349 S HN -0.064 nan 8.310 nan 0.000 0.486 350 D N 0.373 120.804 120.400 0.051 0.000 2.945 350 D HA -0.131 4.642 4.640 0.221 0.000 0.225 350 D C -0.518 175.812 176.300 0.050 0.000 1.158 350 D CA 0.696 54.723 54.000 0.045 0.000 0.805 350 D CB -1.818 39.004 40.800 0.036 0.000 1.098 350 D HN 0.611 nan 8.370 nan 0.000 0.426 351 L N -0.853 120.409 121.223 0.066 0.000 2.313 351 L HA 0.594 5.067 4.340 0.221 0.000 0.268 351 L C 0.984 177.906 176.870 0.087 0.000 1.010 351 L CA -0.964 53.921 54.840 0.075 0.000 0.814 351 L CB 1.665 43.778 42.059 0.090 0.000 1.304 351 L HN -0.239 nan 8.230 nan 0.000 0.441 352 K N -0.124 120.326 120.400 0.084 0.000 2.312 352 K HA 0.419 4.872 4.320 0.221 0.000 0.236 352 K C 0.420 177.096 176.600 0.127 0.000 1.079 352 K CA -0.837 55.498 56.287 0.081 0.000 0.900 352 K CB 1.500 34.024 32.500 0.040 0.000 1.297 352 K HN 0.274 nan 8.250 nan 0.000 0.498 353 K N 0.232 120.688 120.400 0.093 0.000 2.032 353 K HA -0.172 4.281 4.320 0.221 0.000 0.209 353 K C 2.084 178.818 176.600 0.223 0.000 1.048 353 K CA 1.740 58.137 56.287 0.184 0.000 0.927 353 K CB -0.236 32.227 32.500 -0.063 0.000 0.712 353 K HN 0.384 nan 8.250 nan 0.000 0.441 354 S N 1.114 116.878 115.700 0.107 0.000 2.402 354 S HA -0.170 4.433 4.470 0.221 0.000 0.233 354 S C 1.134 175.778 174.600 0.073 0.000 1.030 354 S CA 1.499 59.745 58.200 0.077 0.000 1.003 354 S CB -0.327 62.896 63.200 0.039 0.000 0.813 354 S HN 0.220 nan 8.310 nan 0.000 0.477 355 D N 0.736 121.188 120.400 0.086 0.000 2.378 355 D HA 0.022 4.795 4.640 0.221 0.000 0.222 355 D C 0.133 176.467 176.300 0.058 0.000 0.980 355 D CA 0.414 54.455 54.000 0.067 0.000 0.907 355 D CB -0.095 40.747 40.800 0.070 0.000 0.899 355 D HN 0.325 nan 8.370 nan 0.000 0.527 356 I N 1.696 122.306 120.570 0.067 0.000 2.312 356 I HA 0.037 4.340 4.170 0.221 0.000 0.291 356 I C 1.123 177.206 176.117 -0.057 0.000 1.031 356 I CA -0.178 61.114 61.300 -0.013 0.000 1.293 356 I CB 1.141 39.072 38.000 -0.115 0.000 1.403 356 I HN -0.184 nan 8.210 nan 0.000 0.484 357 D N 4.341 124.708 120.400 -0.055 0.000 2.338 357 D HA 0.046 4.819 4.640 0.221 0.000 0.208 357 D C 0.070 176.320 176.300 -0.083 0.000 0.997 357 D CA 0.720 54.689 54.000 -0.052 0.000 0.880 357 D CB 1.170 41.952 40.800 -0.029 0.000 0.980 357 D HN 0.512 nan 8.370 nan 0.000 0.509 358 E N 0.756 120.892 120.200 -0.106 0.000 2.290 358 E HA 0.413 4.896 4.350 0.221 0.000 0.274 358 E C -0.573 175.918 176.600 -0.182 0.000 0.889 358 E CA -0.424 55.899 56.400 -0.127 0.000 0.760 358 E CB 2.830 32.487 29.700 -0.072 0.000 1.206 358 E HN 0.009 nan 8.360 nan 0.000 0.419 359 I N 1.913 122.347 120.570 -0.226 0.000 2.354 359 I HA 0.276 4.579 4.170 0.221 0.000 0.286 359 I C -0.436 175.574 176.117 -0.179 0.000 1.007 359 I CA -1.007 60.151 61.300 -0.237 0.000 1.167 359 I CB 1.566 39.376 38.000 -0.318 0.000 1.320 359 I HN 0.090 nan 8.210 nan 0.000 0.458 360 V N 7.376 127.232 119.914 -0.097 0.000 2.347 360 V HA 0.367 4.620 4.120 0.221 0.000 0.280 360 V C 0.206 176.325 176.094 0.042 0.000 1.021 360 V CA -0.589 61.668 62.300 -0.072 0.000 0.847 360 V CB 1.511 33.332 31.823 -0.004 0.000 0.990 360 V HN 0.494 nan 8.190 nan 0.000 0.444 361 L N 5.832 127.073 121.223 0.031 0.000 2.290 361 L HA 0.624 5.097 4.340 0.221 0.000 0.284 361 L C -0.427 176.537 176.870 0.156 0.000 1.078 361 L CA -0.292 54.625 54.840 0.128 0.000 0.815 361 L CB 1.354 43.447 42.059 0.057 0.000 1.162 361 L HN 0.371 nan 8.230 nan 0.000 0.435 362 V N 1.271 121.300 119.914 0.192 0.000 2.962 362 V HA 0.907 5.160 4.120 0.221 0.000 0.313 362 V C 0.138 176.321 176.094 0.149 0.000 1.099 362 V CA -0.549 61.836 62.300 0.142 0.000 0.971 362 V CB 1.822 33.709 31.823 0.107 0.000 1.028 362 V HN 0.999 nan 8.190 nan 0.000 0.430 363 G N 1.974 110.839 108.800 0.108 0.000 2.907 363 G HA2 0.235 4.327 3.960 0.221 0.000 0.686 363 G HA3 0.235 4.327 3.960 0.221 0.000 0.686 363 G C 0.654 175.612 174.900 0.096 0.000 1.115 363 G CA -0.067 45.098 45.100 0.109 0.000 0.760 363 G HN 1.480 nan 8.290 nan 0.000 0.620 364 G N 0.276 109.115 108.800 0.065 0.000 2.450 364 G HA2 -0.015 4.077 3.960 0.221 0.000 0.220 364 G HA3 -0.015 4.077 3.960 0.221 0.000 0.220 364 G C 2.002 176.956 174.900 0.090 0.000 1.130 364 G CA 2.014 47.139 45.100 0.042 0.000 0.760 364 G HN 1.417 nan 8.290 nan 0.000 0.557 365 S N 0.318 116.109 115.700 0.151 0.000 2.481 365 S HA -0.091 4.512 4.470 0.221 0.000 0.231 365 S C 2.524 177.227 174.600 0.172 0.000 0.996 365 S CA 1.522 59.859 58.200 0.228 0.000 0.942 365 S CB -0.260 63.151 63.200 0.351 0.000 0.768 365 S HN 0.724 nan 8.310 nan 0.000 0.520 366 T N 0.149 114.793 114.554 0.151 0.000 3.085 366 T HA 0.098 4.581 4.350 0.221 0.000 0.263 366 T C 1.517 176.235 174.700 0.030 0.000 1.127 366 T CA 0.285 62.455 62.100 0.116 0.000 1.103 366 T CB -0.210 68.757 68.868 0.165 0.000 0.921 366 T HN 0.266 nan 8.240 nan 0.000 0.510 367 R N 0.408 120.925 120.500 0.029 0.000 2.237 367 R HA 0.218 4.691 4.340 0.221 0.000 0.219 367 R C 0.381 176.663 176.300 -0.030 0.000 1.080 367 R CA 0.247 56.343 56.100 -0.005 0.000 0.995 367 R CB -0.522 29.775 30.300 -0.005 0.000 0.875 367 R HN 0.467 nan 8.270 nan 0.000 0.462 368 I N 2.766 123.321 120.570 -0.026 0.000 2.752 368 I HA -0.051 4.251 4.170 0.221 0.000 0.286 368 I C -1.455 174.585 176.117 -0.128 0.000 1.180 368 I CA -1.203 60.057 61.300 -0.067 0.000 1.404 368 I CB 0.765 38.700 38.000 -0.108 0.000 1.389 368 I HN -0.153 nan 8.210 nan 0.000 0.549 369 P HA -0.245 nan 4.420 nan 0.000 0.216 369 P C 1.525 178.751 177.300 -0.123 0.000 1.154 369 P CA 1.327 64.372 63.100 -0.092 0.000 0.865 369 P CB 0.186 31.845 31.700 -0.068 0.000 0.789 370 K N -0.404 119.894 120.400 -0.170 0.000 2.097 370 K HA -0.083 4.370 4.320 0.221 0.000 0.205 370 K C 1.963 178.374 176.600 -0.315 0.000 1.050 370 K CA 1.204 57.362 56.287 -0.214 0.000 0.938 370 K CB -0.786 31.587 32.500 -0.212 0.000 0.718 370 K HN -0.047 nan 8.250 nan 0.000 0.442 371 I N 1.281 121.572 120.570 -0.465 0.000 2.315 371 I HA -0.238 4.065 4.170 0.221 0.000 0.248 371 I C 2.160 178.133 176.117 -0.241 0.000 1.117 371 I CA 1.474 62.551 61.300 -0.371 0.000 1.404 371 I CB -0.870 36.928 38.000 -0.336 0.000 1.071 371 I HN 0.418 nan 8.210 nan 0.000 0.419 372 Q N 0.055 119.741 119.800 -0.190 0.000 2.079 372 Q HA -0.248 4.224 4.340 0.221 0.000 0.200 372 Q C 2.215 178.145 176.000 -0.117 0.000 0.974 372 Q CA 1.336 57.049 55.803 -0.149 0.000 0.840 372 Q CB -0.138 28.537 28.738 -0.106 0.000 0.898 372 Q HN 0.531 nan 8.270 nan 0.000 0.430 373 Q N 0.745 120.485 119.800 -0.100 0.000 2.030 373 Q HA -0.187 4.286 4.340 0.221 0.000 0.204 373 Q C 2.135 178.107 176.000 -0.046 0.000 0.986 373 Q CA 1.162 56.929 55.803 -0.060 0.000 0.843 373 Q CB -0.068 28.640 28.738 -0.050 0.000 0.904 373 Q HN 0.378 nan 8.270 nan 0.000 0.420 374 L N -0.138 121.045 121.223 -0.067 0.000 2.042 374 L HA -0.228 4.245 4.340 0.221 0.000 0.210 374 L C 2.447 179.307 176.870 -0.018 0.000 1.076 374 L CA 1.015 55.836 54.840 -0.032 0.000 0.749 374 L CB -0.507 41.527 42.059 -0.043 0.000 0.893 374 L HN 0.166 nan 8.230 nan 0.000 0.432 375 V N -0.068 119.776 119.914 -0.117 0.000 2.261 375 V HA -0.326 3.926 4.120 0.221 0.000 0.246 375 V C 2.541 178.715 176.094 0.134 0.000 1.047 375 V CA 2.077 64.319 62.300 -0.097 0.000 1.015 375 V CB -0.612 30.959 31.823 -0.420 0.000 0.642 375 V HN 0.445 nan 8.190 nan 0.000 0.446 376 K N 0.112 120.546 120.400 0.056 0.000 2.044 376 K HA -0.277 4.176 4.320 0.221 0.000 0.210 376 K C 2.142 178.808 176.600 0.110 0.000 1.049 376 K CA 2.269 58.610 56.287 0.091 0.000 0.927 376 K CB -0.184 32.327 32.500 0.020 0.000 0.713 376 K HN 0.586 nan 8.250 nan 0.000 0.443 377 E N -0.399 119.841 120.200 0.068 0.000 2.072 377 E HA -0.189 4.294 4.350 0.221 0.000 0.191 377 E C 1.840 178.460 176.600 0.032 0.000 0.985 377 E CA 1.164 57.589 56.400 0.041 0.000 0.801 377 E CB -0.223 29.491 29.700 0.025 0.000 0.750 377 E HN 0.298 nan 8.360 nan 0.000 0.452 378 F N 0.622 120.514 119.950 -0.098 0.000 2.087 378 F HA -0.244 4.358 4.527 0.124 0.000 0.299 378 F C 1.325 176.920 175.800 -0.342 0.000 1.100 378 F CA 1.482 59.337 58.000 -0.241 0.000 1.226 378 F CB -0.096 38.703 39.000 -0.336 0.000 0.983 378 F HN -0.062 nan 8.300 nan 0.000 0.479 379 F N 1.263 121.280 119.950 0.111 0.000 2.701 379 F HA 0.192 4.689 4.527 -0.050 0.000 0.295 379 F C 0.572 176.350 175.800 -0.037 0.000 1.165 379 F CA 0.148 58.161 58.000 0.021 0.000 1.399 379 F CB -1.401 37.660 39.000 0.100 0.000 0.996 379 F HN 0.046 nan 8.300 nan 0.000 0.513 380 N N 0.044 118.759 118.700 0.026 0.000 2.758 380 N HA -0.196 4.677 4.740 0.221 0.000 0.248 380 N C 1.049 176.577 175.510 0.030 0.000 1.076 380 N CA 0.343 53.393 53.050 0.001 0.000 0.696 380 N CB -1.291 37.183 38.487 -0.023 0.000 0.979 380 N HN 0.592 nan 8.380 nan 0.000 0.550 381 G N -0.571 108.256 108.800 0.046 0.000 2.175 381 G HA2 -0.382 3.711 3.960 0.221 0.000 0.244 381 G HA3 -0.382 3.711 3.960 0.221 0.000 0.244 381 G C 0.018 174.937 174.900 0.033 0.000 0.982 381 G CA 0.442 45.560 45.100 0.031 0.000 0.641 381 G HN 0.575 nan 8.290 nan 0.000 0.527 382 K N 1.215 121.653 120.400 0.062 0.000 2.339 382 K HA 0.321 4.773 4.320 0.221 0.000 0.286 382 K C 0.173 176.773 176.600 0.000 0.000 1.050 382 K CA -0.376 55.930 56.287 0.031 0.000 0.956 382 K CB 0.317 32.842 32.500 0.042 0.000 0.990 382 K HN 0.195 nan 8.250 nan 0.000 0.475 383 E N 5.342 125.523 120.200 -0.032 0.000 2.354 383 E HA 0.156 4.639 4.350 0.221 0.000 0.269 383 E C -2.061 174.478 176.600 -0.101 0.000 1.036 383 E CA -1.755 54.611 56.400 -0.057 0.000 0.876 383 E CB 0.816 30.483 29.700 -0.055 0.000 1.009 383 E HN 0.580 nan 8.360 nan 0.000 0.416 384 P HA 0.053 nan 4.420 nan 0.000 0.274 384 P C -0.254 176.910 177.300 -0.226 0.000 1.246 384 P CA -0.355 62.638 63.100 -0.177 0.000 0.795 384 P CB 0.620 32.224 31.700 -0.160 0.000 1.006 385 S N 0.848 116.338 115.700 -0.351 0.000 2.559 385 S HA 0.124 4.726 4.470 0.221 0.000 0.282 385 S C 0.492 174.790 174.600 -0.504 0.000 1.336 385 S CA 0.145 58.002 58.200 -0.572 0.000 1.037 385 S CB -0.042 62.478 63.200 -1.134 0.000 0.853 385 S HN 0.446 nan 8.310 nan 0.000 0.523 386 R N -0.631 119.674 120.500 -0.325 0.000 2.643 386 R HA 0.526 4.999 4.340 0.221 0.000 0.269 386 R C 0.244 176.643 176.300 0.164 0.000 1.037 386 R CA 0.319 56.396 56.100 -0.040 0.000 0.894 386 R CB 1.356 31.628 30.300 -0.046 0.000 1.238 386 R HN 0.877 nan 8.270 nan 0.000 0.459 387 G N 2.223 111.125 108.800 0.171 0.000 2.367 387 G HA2 -0.083 4.010 3.960 0.221 0.000 0.181 387 G HA3 -0.083 4.010 3.960 0.221 0.000 0.181 387 G C -0.389 174.534 174.900 0.039 0.000 1.000 387 G CA -0.247 44.922 45.100 0.115 0.000 0.693 387 G HN 0.395 nan 8.290 nan 0.000 0.480 388 I N 1.622 122.222 120.570 0.050 0.000 2.436 388 I HA 0.311 4.614 4.170 0.221 0.000 0.289 388 I C 0.026 176.128 176.117 -0.026 0.000 1.010 388 I CA -1.136 60.079 61.300 -0.141 0.000 1.098 388 I CB 1.696 39.341 38.000 -0.592 0.000 1.266 388 I HN 0.071 nan 8.210 nan 0.000 0.434 389 N N 9.092 127.776 118.700 -0.025 0.000 2.223 389 N HA -0.042 4.831 4.740 0.221 0.000 0.271 389 N C -1.514 173.999 175.510 0.005 0.000 1.315 389 N CA -0.944 52.102 53.050 -0.006 0.000 0.835 389 N CB 0.909 39.388 38.487 -0.014 0.000 1.066 389 N HN 0.351 nan 8.380 nan 0.000 0.486 390 P HA -0.096 nan 4.420 nan 0.000 0.225 390 P C 0.278 177.600 177.300 0.036 0.000 1.148 390 P CA 0.895 64.028 63.100 0.056 0.000 0.779 390 P CB 0.437 32.180 31.700 0.072 0.000 0.780 391 D N 0.196 120.599 120.400 0.005 0.000 2.224 391 D HA -0.084 4.689 4.640 0.221 0.000 0.205 391 D C 1.636 177.931 176.300 -0.009 0.000 0.965 391 D CA 1.011 55.000 54.000 -0.017 0.000 0.852 391 D CB 0.031 40.787 40.800 -0.073 0.000 0.947 391 D HN 0.383 nan 8.370 nan 0.000 0.494 392 E N -0.212 119.987 120.200 -0.002 0.000 2.473 392 E HA 0.206 4.689 4.350 0.221 0.000 0.204 392 E C 1.853 178.476 176.600 0.039 0.000 0.994 392 E CA 0.002 56.411 56.400 0.016 0.000 0.945 392 E CB 0.544 30.257 29.700 0.023 0.000 0.990 392 E HN 0.063 nan 8.360 nan 0.000 0.493 393 A N 1.060 123.879 122.820 -0.001 0.000 1.908 393 A HA -0.161 4.292 4.320 0.221 0.000 0.218 393 A C 2.379 179.964 177.584 0.003 0.000 1.181 393 A CA 1.225 53.229 52.037 -0.054 0.000 0.627 393 A CB -0.601 18.376 19.000 -0.039 0.000 0.818 393 A HN 0.111 nan 8.150 nan 0.000 0.445 394 V N -0.295 119.626 119.914 0.013 0.000 2.270 394 V HA -0.221 4.032 4.120 0.221 0.000 0.245 394 V C 3.072 179.174 176.094 0.014 0.000 1.043 394 V CA 1.964 64.264 62.300 0.000 0.000 1.014 394 V CB -1.253 30.560 31.823 -0.017 0.000 0.645 394 V HN 0.615 nan 8.190 nan 0.000 0.447 395 A N -1.145 121.689 122.820 0.022 0.000 1.933 395 A HA -0.276 4.177 4.320 0.221 0.000 0.218 395 A C 2.147 179.756 177.584 0.042 0.000 1.175 395 A CA 2.020 54.065 52.037 0.015 0.000 0.628 395 A CB -0.813 18.187 19.000 0.001 0.000 0.814 395 A HN 0.619 nan 8.150 nan 0.000 0.444 396 Y N 0.809 121.071 120.300 -0.063 0.000 2.114 396 Y HA -0.188 4.499 4.550 0.227 0.000 0.282 396 Y C 2.521 178.391 175.900 -0.050 0.000 1.165 396 Y CA 1.676 59.737 58.100 -0.064 0.000 1.148 396 Y CB -0.805 37.590 38.460 -0.107 0.000 0.972 396 Y HN 0.243 nan 8.280 nan 0.000 0.504 397 G N -0.915 108.020 108.800 0.225 0.000 2.408 397 G HA2 -0.186 3.906 3.960 0.221 0.000 0.217 397 G HA3 -0.186 3.906 3.960 0.221 0.000 0.217 397 G C 1.790 176.717 174.900 0.044 0.000 1.150 397 G CA 0.808 45.984 45.100 0.126 0.000 0.776 397 G HN 0.596 nan 8.290 nan 0.000 0.542 398 A N 0.980 123.810 122.820 0.017 0.000 1.969 398 A HA 0.377 4.830 4.320 0.221 0.000 0.218 398 A C 2.717 180.293 177.584 -0.014 0.000 1.169 398 A CA 1.952 53.983 52.037 -0.010 0.000 0.635 398 A CB -0.511 18.477 19.000 -0.019 0.000 0.810 398 A HN 0.663 nan 8.150 nan 0.000 0.445 399 A N -0.625 122.182 122.820 -0.023 0.000 1.968 399 A HA 0.121 4.574 4.320 0.221 0.000 0.217 399 A C 2.138 179.708 177.584 -0.024 0.000 1.169 399 A CA 1.360 53.376 52.037 -0.036 0.000 0.638 399 A CB -0.697 18.243 19.000 -0.100 0.000 0.812 399 A HN 0.312 nan 8.150 nan 0.000 0.446 400 V N 0.293 120.194 119.914 -0.021 0.000 2.332 400 V HA -0.278 3.975 4.120 0.221 0.000 0.248 400 V C 2.675 178.709 176.094 -0.099 0.000 1.055 400 V CA 2.136 64.414 62.300 -0.037 0.000 1.038 400 V CB -0.646 31.212 31.823 0.059 0.000 0.651 400 V HN 0.578 nan 8.190 nan 0.000 0.450 401 Q N -0.491 119.279 119.800 -0.049 0.000 2.187 401 Q HA 0.043 4.516 4.340 0.221 0.000 0.199 401 Q C 2.401 178.368 176.000 -0.055 0.000 0.957 401 Q CA 1.471 57.244 55.803 -0.050 0.000 0.857 401 Q CB -0.531 28.195 28.738 -0.020 0.000 0.929 401 Q HN 0.640 nan 8.270 nan 0.000 0.453 402 A N 1.251 124.048 122.820 -0.039 0.000 1.933 402 A HA -0.067 4.386 4.320 0.221 0.000 0.218 402 A C 2.351 179.913 177.584 -0.037 0.000 1.175 402 A CA 1.693 53.719 52.037 -0.018 0.000 0.628 402 A CB -1.091 17.913 19.000 0.007 0.000 0.814 402 A HN 0.424 nan 8.150 nan 0.000 0.444 403 G N -0.350 108.399 108.800 -0.086 0.000 2.446 403 G HA2 -0.189 3.904 3.960 0.221 0.000 0.217 403 G HA3 -0.189 3.904 3.960 0.221 0.000 0.217 403 G C 1.503 176.253 174.900 -0.249 0.000 1.168 403 G CA 1.400 46.375 45.100 -0.208 0.000 0.771 403 G HN 0.347 nan 8.290 nan 0.000 0.551 404 V N 0.978 120.749 119.914 -0.238 0.000 2.490 404 V HA -0.074 4.179 4.120 0.221 0.000 0.250 404 V C 2.765 178.802 176.094 -0.094 0.000 1.061 404 V CA 1.261 63.461 62.300 -0.167 0.000 1.064 404 V CB -0.334 31.412 31.823 -0.128 0.000 0.670 404 V HN 0.346 nan 8.190 nan 0.000 0.461 405 L N -1.004 120.177 121.223 -0.070 0.000 2.465 405 L HA -0.008 4.465 4.340 0.221 0.000 0.224 405 L C 1.932 178.775 176.870 -0.044 0.000 1.145 405 L CA 0.560 55.374 54.840 -0.044 0.000 0.834 405 L CB -0.233 41.812 42.059 -0.023 0.000 0.944 405 L HN 0.275 nan 8.230 nan 0.000 0.451 406 S N -1.506 114.170 115.700 -0.040 0.000 4.213 406 S HA 0.734 5.337 4.470 0.221 0.000 0.198 406 S C 0.360 174.942 174.600 -0.029 0.000 0.970 406 S CA 0.241 58.422 58.200 -0.032 0.000 1.707 406 S CB 0.643 63.834 63.200 -0.016 0.000 0.685 406 S HN 0.414 nan 8.310 nan 0.000 0.736 407 G N 0.000 108.798 108.800 -0.004 0.000 5.446 407 G HA2 0.000 4.093 3.960 0.221 0.000 0.244 407 G HA3 0.000 4.093 3.960 0.221 0.000 0.244 407 G CA 0.000 45.104 45.100 0.007 0.000 0.502 407 G HN 0.000 nan 8.290 nan 0.000 0.925