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 1si1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVNVYSYR QPYLIEPMLK NFEKDTGIKV NIIFADKGLV DRVKQEGELS DATA SEQUENCE PADVLLTVDI SRVMEIVNAD LAQKIDSKVL EKNIPAQFRD SNDQWFGLTT DATA SEQUENCE RARVIYTSKD RVGKLPAGFD YLDLAKPEYK GKVCVRSGKN SYNVSLFAAM DATA SEQUENCE IEHYGIEKTK AFLEGLKANL ARKPQGGDRD QVKAIKEGIC DYSIGNSYYY DATA SEQUENCE GKMLDDEKQK SWAEAAIINF PSGEHGTHKN ISGVVIAKHS PNKANAVKLI DATA SEQUENCE EYLSGEKAQG LYAELNHEYP VKEGIEPSAI VKGWGTFKSD TIKLEDIAKN DATA SEQUENCE YEAALKLVDE VKFDDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 N N -0.777 117.924 118.700 0.000 0.000 2.869 2 N HA -0.280 4.422 4.740 -0.064 0.000 0.185 2 N C 0.114 175.637 175.510 0.022 0.000 0.446 2 N CA 2.830 55.886 53.050 0.010 0.000 1.773 2 N CB -0.781 37.714 38.487 0.014 0.000 1.411 2 N HN 1.147 nan 8.380 nan 0.000 0.389 3 E N -0.808 119.415 120.200 0.038 0.000 2.458 3 E HA 0.656 4.968 4.350 -0.064 0.000 0.278 3 E C -1.569 175.073 176.600 0.070 0.000 1.004 3 E CA -0.962 55.472 56.400 0.055 0.000 0.823 3 E CB 2.311 32.040 29.700 0.048 0.000 1.396 3 E HN 0.267 nan 8.360 nan 0.000 0.463 4 V N 1.091 121.052 119.914 0.080 0.000 2.851 4 V HA 0.423 4.504 4.120 -0.064 0.000 0.307 4 V C -1.997 174.137 176.094 0.068 0.000 1.129 4 V CA -0.722 61.618 62.300 0.067 0.000 0.932 4 V CB 2.118 33.979 31.823 0.062 0.000 1.024 4 V HN 0.731 nan 8.190 nan 0.000 0.426 5 N N 4.803 123.549 118.700 0.077 0.000 2.446 5 N HA 0.470 5.172 4.740 -0.064 0.000 0.265 5 N C -0.902 174.707 175.510 0.166 0.000 0.975 5 N CA -0.222 52.911 53.050 0.138 0.000 0.928 5 N CB 2.074 40.671 38.487 0.183 0.000 1.160 5 N HN 0.441 nan 8.380 nan 0.000 0.495 6 V N 3.696 123.716 119.914 0.177 0.000 2.333 6 V HA 0.238 4.319 4.120 -0.064 0.000 0.274 6 V C -0.683 175.600 176.094 0.314 0.000 1.028 6 V CA -0.621 61.783 62.300 0.174 0.000 0.851 6 V CB -0.052 31.815 31.823 0.072 0.000 1.000 6 V HN 0.429 nan 8.190 nan 0.000 0.456 7 Y N 2.889 123.222 120.300 0.056 0.000 2.350 7 Y HA 0.517 5.041 4.550 -0.044 0.000 0.340 7 Y C 0.689 176.650 175.900 0.102 0.000 1.006 7 Y CA -0.431 57.715 58.100 0.076 0.000 1.166 7 Y CB 1.731 40.230 38.460 0.064 0.000 1.168 7 Y HN 0.568 nan 8.280 nan 0.000 0.502 8 S N 3.629 119.477 115.700 0.246 0.000 2.561 8 S HA 0.199 4.630 4.470 -0.064 0.000 0.303 8 S C 0.415 175.195 174.600 0.301 0.000 1.110 8 S CA -0.597 57.753 58.200 0.251 0.000 1.034 8 S CB 0.383 63.704 63.200 0.201 0.000 1.010 8 S HN 0.624 nan 8.310 nan 0.000 0.482 9 Y N 5.362 125.765 120.300 0.171 0.000 2.314 9 Y HA 0.201 4.712 4.550 -0.064 0.000 0.293 9 Y C 1.068 177.143 175.900 0.293 0.000 1.129 9 Y CA 1.085 59.281 58.100 0.161 0.000 1.201 9 Y CB 0.081 38.601 38.460 0.100 0.000 0.999 9 Y HN 0.683 nan 8.280 nan 0.000 0.541 10 R N 2.084 122.709 120.500 0.207 0.000 2.490 10 R HA 0.105 4.407 4.340 -0.064 0.000 0.280 10 R C -0.358 175.944 176.300 0.003 0.000 1.077 10 R CA -0.383 55.759 56.100 0.070 0.000 1.065 10 R CB 0.460 30.846 30.300 0.143 0.000 1.003 10 R HN 0.359 nan 8.270 nan 0.000 0.470 11 Q N 4.379 124.083 119.800 -0.159 0.000 2.315 11 Q HA -0.011 4.290 4.340 -0.064 0.000 0.289 11 Q C -1.722 174.081 176.000 -0.328 0.000 1.044 11 Q CA -1.205 54.335 55.803 -0.439 0.000 0.920 11 Q CB 0.886 29.497 28.738 -0.210 0.000 1.214 11 Q HN 0.554 nan 8.270 nan 0.000 0.392 12 P HA -0.242 nan 4.420 nan 0.000 0.217 12 P C 0.801 178.052 177.300 -0.081 0.000 1.151 12 P CA 1.477 64.473 63.100 -0.174 0.000 0.849 12 P CB -0.103 31.496 31.700 -0.169 0.000 0.787 13 Y N -1.088 119.118 120.300 -0.156 0.000 2.421 13 Y HA -0.025 4.487 4.550 -0.063 0.000 0.292 13 Y C 1.587 177.451 175.900 -0.060 0.000 1.136 13 Y CA 0.843 58.886 58.100 -0.095 0.000 1.255 13 Y CB -1.595 36.810 38.460 -0.092 0.000 0.991 13 Y HN -0.120 nan 8.280 nan 0.000 0.552 14 L N 0.867 121.706 121.223 -0.641 0.000 2.558 14 L HA 0.088 4.389 4.340 -0.064 0.000 0.225 14 L C 1.806 178.590 176.870 -0.142 0.000 1.128 14 L CA 0.636 55.180 54.840 -0.493 0.000 0.868 14 L CB -0.137 41.611 42.059 -0.518 0.000 1.006 14 L HN 0.527 nan 8.230 nan 0.000 0.454 15 I N -5.742 114.746 120.570 -0.137 0.000 4.456 15 I HA 0.136 4.267 4.170 -0.064 0.000 0.329 15 I C 1.953 177.996 176.117 -0.123 0.000 1.313 15 I CA 0.141 61.346 61.300 -0.158 0.000 1.205 15 I CB 0.093 37.997 38.000 -0.159 0.000 1.179 15 I HN -0.019 nan 8.210 nan 0.000 0.419 16 E N 2.435 122.593 120.200 -0.070 0.000 2.077 16 E HA -0.120 4.191 4.350 -0.064 0.000 0.193 16 E C -0.596 175.997 176.600 -0.012 0.000 0.989 16 E CA 1.724 58.106 56.400 -0.030 0.000 0.800 16 E CB -0.683 29.015 29.700 -0.003 0.000 0.746 16 E HN 0.400 nan 8.360 nan 0.000 0.452 17 P HA -0.175 nan 4.420 nan 0.000 0.215 17 P C 1.100 178.423 177.300 0.038 0.000 1.157 17 P CA 1.641 64.751 63.100 0.017 0.000 0.868 17 P CB 0.022 31.732 31.700 0.017 0.000 0.788 18 M N -1.954 117.659 119.600 0.022 0.000 2.229 18 M HA -0.058 4.383 4.480 -0.064 0.000 0.264 18 M C 2.013 178.406 176.300 0.153 0.000 1.063 18 M CA 1.531 56.890 55.300 0.098 0.000 1.114 18 M CB -1.174 31.434 32.600 0.013 0.000 1.387 18 M HN -0.145 nan 8.290 nan 0.000 0.420 19 L N -0.247 121.002 121.223 0.044 0.000 2.093 19 L HA -0.160 4.141 4.340 -0.064 0.000 0.208 19 L C 2.554 179.475 176.870 0.085 0.000 1.085 19 L CA 1.150 56.016 54.840 0.044 0.000 0.755 19 L CB -0.681 41.369 42.059 -0.015 0.000 0.904 19 L HN 0.325 nan 8.230 nan 0.000 0.435 20 K N 0.311 120.746 120.400 0.057 0.000 2.097 20 K HA -0.160 4.121 4.320 -0.064 0.000 0.206 20 K C 1.897 178.523 176.600 0.043 0.000 1.049 20 K CA 1.350 57.662 56.287 0.043 0.000 0.933 20 K CB 0.089 32.606 32.500 0.030 0.000 0.717 20 K HN 0.239 nan 8.250 nan 0.000 0.442 21 N N 0.240 118.988 118.700 0.080 0.000 2.188 21 N HA -0.151 4.550 4.740 -0.064 0.000 0.184 21 N C 1.512 177.014 175.510 -0.012 0.000 1.018 21 N CA 0.954 54.056 53.050 0.087 0.000 0.858 21 N CB -0.354 38.254 38.487 0.202 0.000 0.989 21 N HN 0.188 nan 8.380 nan 0.000 0.426 22 F N 2.385 122.164 119.950 -0.286 0.000 2.134 22 F HA -0.094 4.396 4.527 -0.060 0.000 0.299 22 F C 2.156 177.762 175.800 -0.324 0.000 1.097 22 F CA 1.353 58.973 58.000 -0.634 0.000 1.264 22 F CB -0.065 38.552 39.000 -0.639 0.000 1.001 22 F HN 0.021 nan 8.300 nan 0.000 0.479 23 E N 0.111 120.252 120.200 -0.099 0.000 2.085 23 E HA -0.218 4.093 4.350 -0.064 0.000 0.194 23 E C 2.184 178.671 176.600 -0.188 0.000 0.994 23 E CA 1.186 57.505 56.400 -0.135 0.000 0.801 23 E CB -0.145 29.543 29.700 -0.020 0.000 0.743 23 E HN 0.346 nan 8.360 nan 0.000 0.453 24 K N 0.748 121.068 120.400 -0.134 0.000 2.097 24 K HA -0.129 4.152 4.320 -0.064 0.000 0.206 24 K C 1.614 178.124 176.600 -0.150 0.000 1.049 24 K CA 1.039 57.261 56.287 -0.108 0.000 0.933 24 K CB -0.145 32.322 32.500 -0.054 0.000 0.717 24 K HN 0.098 nan 8.250 nan 0.000 0.442 25 D N -0.410 119.857 120.400 -0.221 0.000 2.162 25 D HA -0.076 4.525 4.640 -0.064 0.000 0.203 25 D C 1.831 177.957 176.300 -0.290 0.000 0.967 25 D CA 1.532 55.398 54.000 -0.223 0.000 0.840 25 D CB 0.081 40.746 40.800 -0.226 0.000 0.972 25 D HN 0.367 nan 8.370 nan 0.000 0.482 26 T N -4.434 109.846 114.554 -0.457 0.000 2.990 26 T HA 0.341 4.652 4.350 -0.064 0.000 0.249 26 T C 1.767 176.286 174.700 -0.301 0.000 1.039 26 T CA 0.690 62.515 62.100 -0.459 0.000 1.036 26 T CB 0.725 69.087 68.868 -0.843 0.000 0.994 26 T HN 0.147 nan 8.240 nan 0.000 0.489 27 G N 1.768 110.412 108.800 -0.259 0.000 2.184 27 G HA2 -0.230 3.691 3.960 -0.064 0.000 0.264 27 G HA3 -0.230 3.691 3.960 -0.064 0.000 0.264 27 G C 0.048 174.867 174.900 -0.135 0.000 0.975 27 G CA 0.234 45.237 45.100 -0.160 0.000 0.642 27 G HN 0.675 nan 8.290 nan 0.000 0.536 28 I N 0.962 121.417 120.570 -0.191 0.000 2.396 28 I HA 0.264 4.395 4.170 -0.064 0.000 0.289 28 I C 0.754 176.877 176.117 0.010 0.000 1.056 28 I CA -0.665 60.594 61.300 -0.067 0.000 1.365 28 I CB 1.097 39.091 38.000 -0.010 0.000 1.407 28 I HN 0.024 nan 8.210 nan 0.000 0.509 29 K N 6.274 126.690 120.400 0.028 0.000 2.416 29 K HA 0.220 4.501 4.320 -0.064 0.000 0.283 29 K C -1.014 175.635 176.600 0.080 0.000 1.037 29 K CA -0.024 56.288 56.287 0.042 0.000 0.995 29 K CB 0.579 33.096 32.500 0.028 0.000 0.938 29 K HN 0.368 nan 8.250 nan 0.000 0.475 30 V N 6.015 125.981 119.914 0.086 0.000 2.350 30 V HA 0.283 4.364 4.120 -0.064 0.000 0.276 30 V C -0.373 175.753 176.094 0.054 0.000 1.028 30 V CA -0.985 61.363 62.300 0.080 0.000 0.860 30 V CB 1.146 33.018 31.823 0.081 0.000 0.990 30 V HN 0.772 nan 8.190 nan 0.000 0.453 31 N N 5.229 123.964 118.700 0.058 0.000 2.438 31 N HA 0.544 5.245 4.740 -0.064 0.000 0.282 31 N C -0.695 174.850 175.510 0.060 0.000 1.037 31 N CA -0.296 52.787 53.050 0.055 0.000 0.942 31 N CB 2.415 40.941 38.487 0.065 0.000 1.136 31 N HN 0.526 nan 8.380 nan 0.000 0.481 32 I N 2.748 123.342 120.570 0.040 0.000 2.339 32 I HA 0.319 4.451 4.170 -0.064 0.000 0.290 32 I C -0.320 175.809 176.117 0.020 0.000 0.994 32 I CA -0.753 60.571 61.300 0.040 0.000 1.191 32 I CB 0.958 38.971 38.000 0.022 0.000 1.343 32 I HN 0.222 nan 8.210 nan 0.000 0.458 33 I N 7.017 127.579 120.570 -0.013 0.000 2.330 33 I HA 0.168 4.300 4.170 -0.064 0.000 0.289 33 I C -0.295 175.811 176.117 -0.018 0.000 1.001 33 I CA -0.287 60.927 61.300 -0.143 0.000 1.193 33 I CB 0.906 38.550 38.000 -0.594 0.000 1.345 33 I HN 0.328 nan 8.210 nan 0.000 0.461 34 F N 7.375 127.248 119.950 -0.128 0.000 2.509 34 F HA 0.466 4.954 4.527 -0.065 0.000 0.350 34 F C 1.129 176.875 175.800 -0.089 0.000 1.220 34 F CA -0.971 56.980 58.000 -0.081 0.000 1.151 34 F CB 0.414 39.380 39.000 -0.055 0.000 1.379 34 F HN 0.615 nan 8.300 nan 0.000 0.610 35 A N 3.007 125.735 122.820 -0.153 0.000 2.067 35 A HA 0.049 4.330 4.320 -0.064 0.000 0.217 35 A C 1.390 178.773 177.584 -0.334 0.000 1.156 35 A CA 0.987 52.902 52.037 -0.203 0.000 0.683 35 A CB -0.607 18.390 19.000 -0.006 0.000 0.808 35 A HN 0.785 nan 8.150 nan 0.000 0.455 36 D N -1.195 118.889 120.400 -0.525 0.000 3.528 36 D HA -0.218 4.383 4.640 -0.064 0.000 0.163 36 D C 0.607 176.855 176.300 -0.085 0.000 1.069 36 D CA 1.968 55.600 54.000 -0.612 0.000 1.082 36 D CB -0.694 39.466 40.800 -1.067 0.000 0.538 36 D HN 0.186 nan 8.370 nan 0.000 0.579 37 K N 1.385 121.748 120.400 -0.062 0.000 2.486 37 K HA 0.195 4.477 4.320 -0.064 0.000 0.194 37 K C 1.945 178.563 176.600 0.030 0.000 1.033 37 K CA 1.054 57.389 56.287 0.080 0.000 1.004 37 K CB -0.863 31.671 32.500 0.057 0.000 0.798 37 K HN 0.512 nan 8.250 nan 0.000 0.495 38 G N 2.730 111.509 108.800 -0.034 0.000 3.676 38 G HA2 -0.359 3.562 3.960 -0.064 0.000 0.271 38 G HA3 -0.359 3.562 3.960 -0.064 0.000 0.271 38 G C 1.290 176.209 174.900 0.032 0.000 0.946 38 G CA 1.688 46.777 45.100 -0.017 0.000 0.788 38 G HN 0.436 nan 8.290 nan 0.000 1.315 39 L N -1.061 120.201 121.223 0.065 0.000 2.362 39 L HA 0.265 4.566 4.340 -0.064 0.000 0.204 39 L C 2.885 179.820 176.870 0.108 0.000 1.060 39 L CA 0.703 55.609 54.840 0.110 0.000 0.827 39 L CB -0.067 42.078 42.059 0.144 0.000 1.027 39 L HN 0.185 nan 8.230 nan 0.000 0.474 40 V N 0.960 120.913 119.914 0.065 0.000 2.287 40 V HA -0.286 3.795 4.120 -0.064 0.000 0.248 40 V C 2.170 178.293 176.094 0.049 0.000 1.053 40 V CA 2.228 64.555 62.300 0.046 0.000 1.027 40 V CB -0.689 31.144 31.823 0.017 0.000 0.646 40 V HN 0.500 nan 8.190 nan 0.000 0.447 41 D N -0.465 119.960 120.400 0.043 0.000 2.117 41 D HA -0.182 4.419 4.640 -0.064 0.000 0.197 41 D C 2.290 178.623 176.300 0.055 0.000 0.987 41 D CA 1.486 55.510 54.000 0.039 0.000 0.829 41 D CB -0.268 40.548 40.800 0.027 0.000 0.961 41 D HN 0.365 nan 8.370 nan 0.000 0.460 42 R N 0.576 121.121 120.500 0.075 0.000 2.073 42 R HA -0.102 4.199 4.340 -0.064 0.000 0.234 42 R C 2.115 178.499 176.300 0.140 0.000 1.134 42 R CA 1.117 57.282 56.100 0.107 0.000 0.952 42 R CB -0.230 30.148 30.300 0.129 0.000 0.850 42 R HN 0.011 nan 8.270 nan 0.000 0.433 43 V N 1.342 121.342 119.914 0.144 0.000 2.427 43 V HA -0.190 3.892 4.120 -0.064 0.000 0.248 43 V C 2.295 178.426 176.094 0.061 0.000 1.051 43 V CA 1.896 64.247 62.300 0.085 0.000 1.048 43 V CB -0.474 31.362 31.823 0.021 0.000 0.666 43 V HN 0.292 nan 8.190 nan 0.000 0.456 44 K N 0.468 120.902 120.400 0.058 0.000 2.057 44 K HA -0.154 4.128 4.320 -0.064 0.000 0.206 44 K C 2.167 178.792 176.600 0.041 0.000 1.050 44 K CA 1.565 57.882 56.287 0.049 0.000 0.935 44 K CB -0.334 32.189 32.500 0.039 0.000 0.715 44 K HN 0.509 nan 8.250 nan 0.000 0.439 45 Q N -0.083 119.742 119.800 0.043 0.000 2.167 45 Q HA -0.111 4.190 4.340 -0.064 0.000 0.202 45 Q C 1.806 177.825 176.000 0.030 0.000 0.970 45 Q CA 1.442 57.265 55.803 0.033 0.000 0.855 45 Q CB 0.031 28.790 28.738 0.035 0.000 0.911 45 Q HN 0.460 nan 8.270 nan 0.000 0.438 46 E N -0.163 120.064 120.200 0.045 0.000 2.208 46 E HA -0.044 4.267 4.350 -0.064 0.000 0.193 46 E C 1.068 177.667 176.600 -0.001 0.000 0.988 46 E CA 0.320 56.743 56.400 0.038 0.000 0.828 46 E CB -0.006 29.740 29.700 0.077 0.000 0.763 46 E HN 0.401 nan 8.360 nan 0.000 0.478 47 G N 1.587 110.386 108.800 -0.001 0.000 2.566 47 G HA2 -0.445 3.476 3.960 -0.064 0.000 0.280 47 G HA3 -0.445 3.476 3.960 -0.064 0.000 0.280 47 G C 0.626 175.404 174.900 -0.203 0.000 1.225 47 G CA 0.430 45.498 45.100 -0.053 0.000 0.966 47 G HN 0.352 nan 8.290 nan 0.000 0.560 48 E N -0.130 119.838 120.200 -0.387 0.000 2.209 48 E HA -0.015 4.296 4.350 -0.064 0.000 0.196 48 E C 2.475 178.892 176.600 -0.306 0.000 0.993 48 E CA 1.015 57.010 56.400 -0.675 0.000 0.819 48 E CB -0.184 29.253 29.700 -0.439 0.000 0.745 48 E HN 0.437 nan 8.360 nan 0.000 0.477 49 L N 0.387 121.518 121.223 -0.152 0.000 2.591 49 L HA 0.078 4.379 4.340 -0.064 0.000 0.228 49 L C 1.091 177.948 176.870 -0.021 0.000 1.133 49 L CA -0.361 54.441 54.840 -0.064 0.000 0.880 49 L CB 0.141 42.179 42.059 -0.035 0.000 1.033 49 L HN -0.086 nan 8.230 nan 0.000 0.450 50 S N 1.548 117.234 115.700 -0.022 0.000 2.516 50 S HA 0.122 4.553 4.470 -0.064 0.000 0.282 50 S C -1.134 173.466 174.600 0.001 0.000 1.286 50 S CA -1.151 57.053 58.200 0.007 0.000 1.066 50 S CB 0.774 63.963 63.200 -0.018 0.000 0.884 50 S HN 0.062 nan 8.310 nan 0.000 0.491 51 P HA 0.143 nan 4.420 nan 0.000 0.245 51 P C 0.071 177.347 177.300 -0.039 0.000 1.212 51 P CA 0.090 63.215 63.100 0.042 0.000 0.774 51 P CB -0.281 31.489 31.700 0.117 0.000 0.999 52 A N 0.820 123.461 122.820 -0.297 0.000 2.546 52 A HA 0.042 4.323 4.320 -0.064 0.000 0.243 52 A C 0.946 178.391 177.584 -0.231 0.000 1.063 52 A CA 0.436 52.113 52.037 -0.601 0.000 0.757 52 A CB -0.001 18.271 19.000 -1.213 0.000 0.991 52 A HN 0.009 nan 8.150 nan 0.000 0.503 53 D N 0.981 121.307 120.400 -0.125 0.000 2.995 53 D HA 0.151 4.752 4.640 -0.064 0.000 0.289 53 D C -0.104 176.173 176.300 -0.037 0.000 1.116 53 D CA 1.008 54.979 54.000 -0.049 0.000 0.994 53 D CB 0.332 41.128 40.800 -0.006 0.000 1.209 53 D HN 0.302 nan 8.370 nan 0.000 0.458 54 V N 2.582 122.487 119.914 -0.015 0.000 2.448 54 V HA 0.351 4.433 4.120 -0.064 0.000 0.295 54 V C -0.229 175.893 176.094 0.047 0.000 1.025 54 V CA -0.617 61.692 62.300 0.015 0.000 0.859 54 V CB 2.160 33.986 31.823 0.004 0.000 0.988 54 V HN 0.026 nan 8.190 nan 0.000 0.431 55 L N 5.999 127.257 121.223 0.060 0.000 2.265 55 L HA 0.599 4.901 4.340 -0.064 0.000 0.289 55 L C -0.549 176.393 176.870 0.120 0.000 1.033 55 L CA -0.292 54.606 54.840 0.097 0.000 0.814 55 L CB 1.431 43.528 42.059 0.064 0.000 1.203 55 L HN 0.483 nan 8.230 nan 0.000 0.423 56 L N 3.484 124.797 121.223 0.149 0.000 2.305 56 L HA 0.689 4.990 4.340 -0.064 0.000 0.284 56 L C -0.249 176.734 176.870 0.188 0.000 1.013 56 L CA 0.307 55.239 54.840 0.154 0.000 0.819 56 L CB 1.866 44.005 42.059 0.134 0.000 1.227 56 L HN 0.659 nan 8.230 nan 0.000 0.417 57 T N 2.899 117.544 114.554 0.152 0.000 2.681 57 T HA 0.683 4.994 4.350 -0.064 0.000 0.296 57 T C -1.624 173.110 174.700 0.058 0.000 1.157 57 T CA -0.374 61.800 62.100 0.123 0.000 1.025 57 T CB 1.716 70.585 68.868 0.003 0.000 1.441 57 T HN 0.257 nan 8.240 nan 0.000 0.504 58 V N 2.460 122.326 119.914 -0.080 0.000 2.709 58 V HA 0.640 4.721 4.120 -0.064 0.000 0.308 58 V C -0.833 175.179 176.094 -0.137 0.000 1.062 58 V CA -0.416 61.852 62.300 -0.054 0.000 0.901 58 V CB 1.602 33.481 31.823 0.092 0.000 1.003 58 V HN 1.116 nan 8.190 nan 0.000 0.425 59 D N 2.231 122.594 120.400 -0.062 0.000 10.353 59 D HA -0.142 4.459 4.640 -0.064 0.000 0.299 59 D C 0.338 176.548 176.300 -0.150 0.000 2.968 59 D CA 0.089 54.070 54.000 -0.032 0.000 2.730 59 D CB 0.219 41.050 40.800 0.053 0.000 1.136 59 D HN 0.552 nan 8.370 nan 0.000 0.868 60 I N 3.748 124.223 120.570 -0.159 0.000 2.335 60 I HA -0.259 3.872 4.170 -0.064 0.000 0.251 60 I C 2.513 178.407 176.117 -0.372 0.000 1.129 60 I CA 2.661 63.770 61.300 -0.318 0.000 1.402 60 I CB -0.364 37.484 38.000 -0.254 0.000 1.069 60 I HN 0.512 nan 8.210 nan 0.000 0.424 61 S N 0.418 115.922 115.700 -0.326 0.000 2.382 61 S HA -0.206 4.226 4.470 -0.064 0.000 0.228 61 S C 2.190 176.585 174.600 -0.341 0.000 1.027 61 S CA 1.008 58.926 58.200 -0.468 0.000 0.991 61 S CB -0.650 62.316 63.200 -0.391 0.000 0.823 61 S HN 0.530 nan 8.310 nan 0.000 0.469 62 R N 0.476 120.811 120.500 -0.276 0.000 2.119 62 R HA 0.122 4.424 4.340 -0.064 0.000 0.222 62 R C 2.330 178.492 176.300 -0.230 0.000 1.088 62 R CA 1.097 57.048 56.100 -0.248 0.000 0.984 62 R CB -0.664 29.454 30.300 -0.302 0.000 0.884 62 R HN 0.362 nan 8.270 nan 0.000 0.447 63 V N 1.197 120.940 119.914 -0.286 0.000 2.295 63 V HA -0.262 3.819 4.120 -0.064 0.000 0.246 63 V C 2.330 178.234 176.094 -0.316 0.000 1.049 63 V CA 1.555 63.663 62.300 -0.320 0.000 1.024 63 V CB -0.323 31.173 31.823 -0.545 0.000 0.648 63 V HN 0.224 nan 8.190 nan 0.000 0.447 64 M N -0.439 118.944 119.600 -0.362 0.000 2.159 64 M HA -0.133 4.308 4.480 -0.064 0.000 0.263 64 M C 2.116 178.305 176.300 -0.185 0.000 1.063 64 M CA 1.292 56.424 55.300 -0.280 0.000 1.110 64 M CB -1.307 31.100 32.600 -0.321 0.000 1.374 64 M HN 0.482 nan 8.290 nan 0.000 0.411 65 E N 0.264 120.354 120.200 -0.184 0.000 2.085 65 E HA -0.198 4.114 4.350 -0.064 0.000 0.194 65 E C 2.032 178.585 176.600 -0.077 0.000 0.994 65 E CA 1.243 57.572 56.400 -0.118 0.000 0.801 65 E CB -0.044 29.589 29.700 -0.111 0.000 0.743 65 E HN 0.481 nan 8.360 nan 0.000 0.453 66 I N 0.219 120.742 120.570 -0.078 0.000 2.202 66 I HA -0.253 3.879 4.170 -0.064 0.000 0.242 66 I C 2.418 178.520 176.117 -0.025 0.000 1.091 66 I CA 0.678 61.955 61.300 -0.038 0.000 1.368 66 I CB -0.136 37.848 38.000 -0.026 0.000 1.058 66 I HN 0.042 nan 8.210 nan 0.000 0.410 67 V N 1.158 121.052 119.914 -0.032 0.000 2.343 67 V HA -0.250 3.831 4.120 -0.064 0.000 0.247 67 V C 1.879 177.968 176.094 -0.009 0.000 1.051 67 V CA 1.817 64.118 62.300 0.001 0.000 1.036 67 V CB -0.767 31.073 31.823 0.030 0.000 0.654 67 V HN 0.460 nan 8.190 nan 0.000 0.451 68 N N 0.329 119.012 118.700 -0.029 0.000 2.515 68 N HA 0.033 4.734 4.740 -0.064 0.000 0.185 68 N C 1.351 176.853 175.510 -0.015 0.000 1.109 68 N CA 1.059 54.095 53.050 -0.023 0.000 0.903 68 N CB -0.043 38.421 38.487 -0.038 0.000 0.969 68 N HN 0.503 nan 8.380 nan 0.000 0.450 69 A N 0.223 123.035 122.820 -0.014 0.000 2.337 69 A HA 0.102 4.383 4.320 -0.064 0.000 0.227 69 A C 0.256 177.842 177.584 0.003 0.000 1.259 69 A CA -0.070 51.965 52.037 -0.003 0.000 0.870 69 A CB -0.088 18.911 19.000 -0.002 0.000 0.927 69 A HN 0.126 nan 8.150 nan 0.000 0.497 70 D N -1.521 118.879 120.400 -0.001 0.000 2.723 70 D HA -0.155 4.446 4.640 -0.064 0.000 0.236 70 D C 0.276 176.568 176.300 -0.013 0.000 1.138 70 D CA 0.869 54.866 54.000 -0.004 0.000 0.676 70 D CB -1.573 39.229 40.800 0.003 0.000 1.069 70 D HN 0.452 nan 8.370 nan 0.000 0.430 71 L N -1.359 119.857 121.223 -0.012 0.000 2.693 71 L HA 0.466 4.767 4.340 -0.064 0.000 0.235 71 L C 1.260 178.113 176.870 -0.028 0.000 1.127 71 L CA 0.327 55.156 54.840 -0.019 0.000 0.914 71 L CB 0.151 42.209 42.059 -0.003 0.000 1.193 71 L HN 0.260 nan 8.230 nan 0.000 0.502 72 A N 0.763 123.574 122.820 -0.014 0.000 2.306 72 A HA 0.620 4.901 4.320 -0.064 0.000 0.330 72 A C -0.412 177.162 177.584 -0.015 0.000 1.146 72 A CA -0.379 51.662 52.037 0.007 0.000 0.827 72 A CB 0.746 19.772 19.000 0.043 0.000 1.178 72 A HN 0.299 nan 8.150 nan 0.000 0.490 73 Q N 0.930 120.731 119.800 0.001 0.000 2.348 73 Q HA 0.600 4.902 4.340 -0.064 0.000 0.271 73 Q C -1.141 174.884 176.000 0.042 0.000 1.067 73 Q CA -0.963 54.840 55.803 -0.001 0.000 0.839 73 Q CB 1.615 30.338 28.738 -0.025 0.000 1.354 73 Q HN 0.543 nan 8.270 nan 0.000 0.447 74 K N 1.375 121.792 120.400 0.030 0.000 2.298 74 K HA 0.337 4.618 4.320 -0.064 0.000 0.280 74 K C -0.622 176.026 176.600 0.080 0.000 1.032 74 K CA -0.306 56.011 56.287 0.049 0.000 0.958 74 K CB 0.663 33.173 32.500 0.016 0.000 0.978 74 K HN 0.455 nan 8.250 nan 0.000 0.472 75 I N 2.570 123.232 120.570 0.154 0.000 2.436 75 I HA 0.109 4.240 4.170 -0.064 0.000 0.289 75 I C -0.662 175.517 176.117 0.103 0.000 1.010 75 I CA -0.833 60.539 61.300 0.120 0.000 1.098 75 I CB 1.535 39.605 38.000 0.117 0.000 1.266 75 I HN 0.599 nan 8.210 nan 0.000 0.434 76 D N 4.502 124.921 120.400 0.032 0.000 2.412 76 D HA 0.392 4.993 4.640 -0.064 0.000 0.224 76 D C -0.690 175.596 176.300 -0.023 0.000 1.093 76 D CA 0.086 54.095 54.000 0.014 0.000 0.850 76 D CB 0.966 41.771 40.800 0.009 0.000 1.046 76 D HN 0.429 nan 8.370 nan 0.000 0.507 77 S N 3.469 119.142 115.700 -0.045 0.000 2.677 77 S HA 0.249 4.681 4.470 -0.064 0.000 0.283 77 S C 0.713 175.279 174.600 -0.056 0.000 1.159 77 S CA -0.768 57.386 58.200 -0.075 0.000 1.001 77 S CB 1.034 64.138 63.200 -0.159 0.000 1.032 77 S HN 0.428 nan 8.310 nan 0.000 0.487 78 K N 2.693 123.071 120.400 -0.036 0.000 2.147 78 K HA -0.042 4.240 4.320 -0.064 0.000 0.205 78 K C 1.704 178.286 176.600 -0.029 0.000 1.049 78 K CA 1.339 57.611 56.287 -0.025 0.000 0.936 78 K CB -0.148 32.342 32.500 -0.016 0.000 0.722 78 K HN 0.511 nan 8.250 nan 0.000 0.446 79 V N 1.824 121.714 119.914 -0.040 0.000 2.307 79 V HA -0.222 3.859 4.120 -0.064 0.000 0.245 79 V C 2.198 178.261 176.094 -0.053 0.000 1.045 79 V CA 1.532 63.809 62.300 -0.038 0.000 1.024 79 V CB -0.402 31.400 31.823 -0.034 0.000 0.651 79 V HN 0.257 nan 8.190 nan 0.000 0.449 80 L N -0.250 120.910 121.223 -0.105 0.000 2.046 80 L HA -0.157 4.145 4.340 -0.064 0.000 0.208 80 L C 2.738 179.595 176.870 -0.022 0.000 1.077 80 L CA 1.611 56.374 54.840 -0.128 0.000 0.747 80 L CB -0.673 41.154 42.059 -0.386 0.000 0.896 80 L HN 0.367 nan 8.230 nan 0.000 0.432 81 E N 0.929 121.121 120.200 -0.012 0.000 2.085 81 E HA -0.276 4.035 4.350 -0.064 0.000 0.194 81 E C 2.138 178.744 176.600 0.011 0.000 0.994 81 E CA 1.491 57.900 56.400 0.015 0.000 0.801 81 E CB 0.052 29.755 29.700 0.005 0.000 0.743 81 E HN 0.354 nan 8.360 nan 0.000 0.453 82 K N -0.085 120.315 120.400 0.000 0.000 2.103 82 K HA -0.096 4.186 4.320 -0.064 0.000 0.204 82 K C 1.742 178.349 176.600 0.012 0.000 1.052 82 K CA 1.083 57.372 56.287 0.003 0.000 0.945 82 K CB 0.060 32.558 32.500 -0.003 0.000 0.722 82 K HN 0.015 nan 8.250 nan 0.000 0.443 83 N N 0.438 119.146 118.700 0.014 0.000 2.333 83 N HA 0.027 4.729 4.740 -0.064 0.000 0.178 83 N C 0.300 175.844 175.510 0.057 0.000 1.018 83 N CA 0.673 53.737 53.050 0.023 0.000 0.882 83 N CB 0.279 38.771 38.487 0.008 0.000 0.984 83 N HN 0.150 nan 8.380 nan 0.000 0.434 84 I N 2.178 122.795 120.570 0.078 0.000 2.339 84 I HA 0.273 4.404 4.170 -0.064 0.000 0.290 84 I C -2.327 173.863 176.117 0.121 0.000 0.994 84 I CA -2.212 59.172 61.300 0.139 0.000 1.191 84 I CB 1.765 39.876 38.000 0.186 0.000 1.343 84 I HN -0.261 nan 8.210 nan 0.000 0.458 85 P HA -0.032 nan 4.420 nan 0.000 0.266 85 P C 0.515 177.798 177.300 -0.028 0.000 1.193 85 P CA 0.081 63.207 63.100 0.043 0.000 0.770 85 P CB 0.837 32.561 31.700 0.040 0.000 0.836 86 A N 3.629 126.400 122.820 -0.081 0.000 1.978 86 A HA -0.238 4.043 4.320 -0.064 0.000 0.220 86 A C 1.922 179.409 177.584 -0.161 0.000 1.170 86 A CA 1.543 53.519 52.037 -0.102 0.000 0.636 86 A CB -1.089 17.856 19.000 -0.092 0.000 0.810 86 A HN 0.695 nan 8.150 nan 0.000 0.448 87 Q N -1.406 118.217 119.800 -0.295 0.000 2.291 87 Q HA -0.116 4.185 4.340 -0.064 0.000 0.206 87 Q C 0.422 176.246 176.000 -0.294 0.000 0.976 87 Q CA 1.213 56.783 55.803 -0.388 0.000 0.875 87 Q CB -0.455 27.919 28.738 -0.608 0.000 0.927 87 Q HN 0.604 nan 8.270 nan 0.000 0.450 88 F N 1.666 121.676 119.950 0.101 0.000 2.647 88 F HA 0.362 4.848 4.527 -0.068 0.000 0.300 88 F C 0.536 176.443 175.800 0.179 0.000 1.106 88 F CA -0.653 57.463 58.000 0.193 0.000 1.313 88 F CB 0.303 39.394 39.000 0.150 0.000 1.007 88 F HN 0.084 nan 8.300 nan 0.000 0.536 89 R N -1.752 118.739 120.500 -0.015 0.000 2.799 89 R HA 0.488 4.790 4.340 -0.064 0.000 0.270 89 R C -1.482 174.116 176.300 -1.171 0.000 1.010 89 R CA -0.993 54.757 56.100 -0.583 0.000 0.916 89 R CB 0.923 31.116 30.300 -0.178 0.000 1.228 89 R HN -0.174 nan 8.270 nan 0.000 0.469 90 D N 0.575 119.827 120.400 -1.914 0.000 2.348 90 D HA 0.016 4.618 4.640 -0.064 0.000 0.253 90 D C 1.000 176.899 176.300 -0.670 0.000 1.161 90 D CA 0.102 53.217 54.000 -1.475 0.000 0.876 90 D CB 1.561 41.306 40.800 -1.759 0.000 1.160 90 D HN 0.622 nan 8.370 nan 0.000 0.459 91 S N 2.917 118.392 115.700 -0.375 0.000 2.442 91 S HA -0.200 4.232 4.470 -0.064 0.000 0.236 91 S C 1.372 175.862 174.600 -0.183 0.000 1.007 91 S CA 0.768 58.841 58.200 -0.212 0.000 0.965 91 S CB -0.249 62.876 63.200 -0.125 0.000 0.773 91 S HN 0.677 nan 8.310 nan 0.000 0.504 92 N N 0.857 119.427 118.700 -0.216 0.000 2.322 92 N HA -0.019 4.683 4.740 -0.064 0.000 0.194 92 N C -0.825 174.577 175.510 -0.180 0.000 1.126 92 N CA 0.588 53.548 53.050 -0.149 0.000 0.845 92 N CB -0.028 38.403 38.487 -0.094 0.000 0.976 92 N HN 0.202 nan 8.380 nan 0.000 0.475 93 D N 0.273 120.495 120.400 -0.298 0.000 3.041 93 D HA -0.183 4.418 4.640 -0.064 0.000 0.220 93 D C 0.341 176.493 176.300 -0.247 0.000 1.157 93 D CA 0.686 54.556 54.000 -0.217 0.000 0.876 93 D CB -1.145 39.654 40.800 -0.001 0.000 1.107 93 D HN 0.599 nan 8.370 nan 0.000 0.422 94 Q N -0.898 118.662 119.800 -0.400 0.000 2.352 94 Q HA 0.113 4.414 4.340 -0.064 0.000 0.212 94 Q C 0.800 176.700 176.000 -0.168 0.000 0.888 94 Q CA 0.421 56.122 55.803 -0.169 0.000 0.934 94 Q CB 0.886 29.614 28.738 -0.017 0.000 1.093 94 Q HN 0.580 nan 8.270 nan 0.000 0.523 95 W N -1.252 119.653 121.300 -0.658 0.000 3.118 95 W HA 0.592 5.196 4.660 -0.092 0.000 0.328 95 W C -2.133 173.787 176.519 -0.999 0.000 1.239 95 W CA -0.991 56.018 57.345 -0.561 0.000 1.176 95 W CB 0.526 29.845 29.460 -0.235 0.000 1.433 95 W HN -0.229 nan 8.180 nan 0.000 0.562 96 F N 1.402 121.576 119.950 0.374 0.000 2.585 96 F HA 0.527 5.011 4.527 -0.072 0.000 0.319 96 F C 0.763 176.762 175.800 0.331 0.000 1.165 96 F CA -0.795 57.337 58.000 0.220 0.000 0.949 96 F CB 1.912 40.964 39.000 0.088 0.000 1.218 96 F HN 0.538 nan 8.300 nan 0.000 0.453 97 G N 2.604 111.706 108.800 0.504 0.000 2.442 97 G HA2 0.458 4.379 3.960 -0.064 0.000 0.249 97 G HA3 0.458 4.379 3.960 -0.064 0.000 0.249 97 G C 0.291 175.344 174.900 0.254 0.000 1.263 97 G CA -0.317 45.001 45.100 0.363 0.000 0.846 97 G HN 0.788 nan 8.290 nan 0.000 0.555 98 L N 0.689 122.018 121.223 0.177 0.000 2.685 98 L HA 0.263 4.564 4.340 -0.064 0.000 0.235 98 L C 1.273 178.163 176.870 0.033 0.000 1.070 98 L CA 0.517 55.452 54.840 0.160 0.000 0.888 98 L CB 0.440 42.677 42.059 0.296 0.000 1.203 98 L HN 0.723 nan 8.230 nan 0.000 0.499 99 T N -2.649 111.858 114.554 -0.079 0.000 2.864 99 T HA 0.572 4.883 4.350 -0.064 0.000 0.299 99 T C -0.340 174.237 174.700 -0.205 0.000 1.166 99 T CA -0.510 61.478 62.100 -0.187 0.000 1.007 99 T CB 2.370 71.024 68.868 -0.357 0.000 1.219 99 T HN 0.018 nan 8.240 nan 0.000 0.506 100 T N -0.712 113.734 114.554 -0.179 0.000 2.924 100 T HA 0.817 5.128 4.350 -0.064 0.000 0.291 100 T C -0.719 174.027 174.700 0.078 0.000 1.045 100 T CA -1.186 60.816 62.100 -0.163 0.000 1.015 100 T CB 1.602 70.246 68.868 -0.375 0.000 1.103 100 T HN 1.045 nan 8.240 nan 0.000 0.496 101 R N 0.908 121.461 120.500 0.088 0.000 2.621 101 R HA 0.766 5.067 4.340 -0.064 0.000 0.292 101 R C -1.029 175.389 176.300 0.196 0.000 0.969 101 R CA -0.997 55.247 56.100 0.241 0.000 0.887 101 R CB 1.536 31.985 30.300 0.248 0.000 1.180 101 R HN 0.817 nan 8.270 nan 0.000 0.450 102 A N 3.160 126.169 122.820 0.315 0.000 2.309 102 A HA 0.436 4.718 4.320 -0.064 0.000 0.298 102 A C -0.169 177.479 177.584 0.107 0.000 1.165 102 A CA -0.778 51.385 52.037 0.209 0.000 0.821 102 A CB 0.586 19.762 19.000 0.292 0.000 1.102 102 A HN 0.761 nan 8.150 nan 0.000 0.500 103 R N 2.065 122.649 120.500 0.140 0.000 2.205 103 R HA 0.461 4.762 4.340 -0.064 0.000 0.342 103 R C -0.240 176.153 176.300 0.155 0.000 1.058 103 R CA -0.171 56.024 56.100 0.158 0.000 0.904 103 R CB 0.320 30.798 30.300 0.298 0.000 1.089 103 R HN 0.740 nan 8.270 nan 0.000 0.471 104 V N 1.833 121.682 119.914 -0.109 0.000 3.234 104 V HA 0.639 4.720 4.120 -0.064 0.000 0.317 104 V C -0.026 175.847 176.094 -0.369 0.000 1.147 104 V CA -1.037 61.035 62.300 -0.380 0.000 1.037 104 V CB 1.748 33.051 31.823 -0.867 0.000 1.148 104 V HN 0.577 nan 8.190 nan 0.000 0.455 105 I N 1.245 121.523 120.570 -0.486 0.000 2.355 105 I HA 0.431 4.562 4.170 -0.064 0.000 0.288 105 I C -1.112 174.698 176.117 -0.513 0.000 0.999 105 I CA -0.359 60.738 61.300 -0.338 0.000 1.163 105 I CB 1.255 39.119 38.000 -0.227 0.000 1.316 105 I HN 0.614 nan 8.210 nan 0.000 0.454 106 Y N 4.175 124.354 120.300 -0.203 0.000 2.299 106 Y HA 0.419 4.930 4.550 -0.065 0.000 0.326 106 Y C 0.968 176.727 175.900 -0.235 0.000 1.164 106 Y CA -0.361 57.592 58.100 -0.244 0.000 1.234 106 Y CB 1.573 39.927 38.460 -0.177 0.000 1.219 106 Y HN 0.505 nan 8.280 nan 0.000 0.497 107 T N -1.493 112.978 114.554 -0.139 0.000 2.916 107 T HA 0.359 4.670 4.350 -0.064 0.000 0.292 107 T C -0.282 174.295 174.700 -0.206 0.000 1.055 107 T CA -1.221 60.700 62.100 -0.298 0.000 1.009 107 T CB 1.550 70.162 68.868 -0.425 0.000 1.118 107 T HN 0.531 nan 8.240 nan 0.000 0.497 108 S N 0.742 116.290 115.700 -0.253 0.000 2.515 108 S HA 0.074 4.506 4.470 -0.064 0.000 0.285 108 S C 1.428 175.954 174.600 -0.124 0.000 1.265 108 S CA -0.363 57.744 58.200 -0.155 0.000 1.079 108 S CB 0.166 63.274 63.200 -0.153 0.000 0.877 108 S HN 0.885 nan 8.310 nan 0.000 0.493 109 K N 3.559 123.919 120.400 -0.067 0.000 2.044 109 K HA -0.174 4.108 4.320 -0.064 0.000 0.210 109 K C 0.769 177.344 176.600 -0.041 0.000 1.049 109 K CA 2.215 58.477 56.287 -0.042 0.000 0.927 109 K CB -0.119 32.379 32.500 -0.004 0.000 0.713 109 K HN 0.648 nan 8.250 nan 0.000 0.443 110 D N -0.584 119.794 120.400 -0.037 0.000 2.216 110 D HA -0.002 4.599 4.640 -0.064 0.000 0.208 110 D C 1.815 178.096 176.300 -0.032 0.000 0.960 110 D CA 0.843 54.828 54.000 -0.026 0.000 0.861 110 D CB 0.169 40.959 40.800 -0.016 0.000 0.985 110 D HN 0.209 nan 8.370 nan 0.000 0.493 111 R N -0.236 120.234 120.500 -0.051 0.000 2.246 111 R HA 0.144 4.445 4.340 -0.064 0.000 0.199 111 R C 1.284 177.549 176.300 -0.058 0.000 0.984 111 R CA 0.329 56.402 56.100 -0.045 0.000 1.015 111 R CB 0.895 31.167 30.300 -0.045 0.000 0.930 111 R HN 0.071 nan 8.270 nan 0.000 0.475 112 V N -1.264 118.586 119.914 -0.107 0.000 3.103 112 V HA 0.280 4.361 4.120 -0.064 0.000 0.229 112 V C 0.967 177.005 176.094 -0.092 0.000 1.304 112 V CA 0.616 62.840 62.300 -0.128 0.000 1.298 112 V CB 0.597 32.212 31.823 -0.346 0.000 1.093 112 V HN 0.538 nan 8.190 nan 0.000 0.489 113 G N 1.048 109.786 108.800 -0.103 0.000 2.642 113 G HA2 -0.294 3.627 3.960 -0.064 0.000 0.231 113 G HA3 -0.294 3.627 3.960 -0.064 0.000 0.231 113 G C -0.180 174.657 174.900 -0.106 0.000 1.338 113 G CA 0.242 45.297 45.100 -0.075 0.000 0.883 113 G HN 0.485 nan 8.290 nan 0.000 0.570 114 K N -0.243 120.112 120.400 -0.074 0.000 2.401 114 K HA 0.431 4.712 4.320 -0.064 0.000 0.278 114 K C 0.966 177.508 176.600 -0.097 0.000 1.018 114 K CA -0.361 55.873 56.287 -0.089 0.000 0.981 114 K CB 0.081 32.557 32.500 -0.040 0.000 0.933 114 K HN 0.437 nan 8.250 nan 0.000 0.477 115 L N 6.023 127.146 121.223 -0.166 0.000 2.439 115 L HA 0.193 4.494 4.340 -0.064 0.000 0.269 115 L C -1.627 175.226 176.870 -0.029 0.000 1.179 115 L CA -1.832 52.890 54.840 -0.197 0.000 0.828 115 L CB 0.242 42.005 42.059 -0.494 0.000 1.106 115 L HN 0.650 nan 8.230 nan 0.000 0.467 116 P HA 0.072 nan 4.420 nan 0.000 0.269 116 P C -0.755 176.627 177.300 0.138 0.000 1.209 116 P CA -0.454 62.721 63.100 0.125 0.000 0.776 116 P CB 0.658 32.466 31.700 0.180 0.000 0.876 117 A N 1.849 124.729 122.820 0.100 0.000 2.540 117 A HA 0.419 4.701 4.320 -0.064 0.000 0.239 117 A C 1.461 179.108 177.584 0.104 0.000 1.061 117 A CA 0.794 52.888 52.037 0.095 0.000 0.758 117 A CB -1.246 17.797 19.000 0.072 0.000 0.991 117 A HN 0.923 nan 8.150 nan 0.000 0.502 118 G N 0.932 109.793 108.800 0.102 0.000 2.195 118 G HA2 -0.215 3.707 3.960 -0.064 0.000 0.224 118 G HA3 -0.215 3.707 3.960 -0.064 0.000 0.224 118 G C 0.163 175.113 174.900 0.084 0.000 0.990 118 G CA 0.116 45.261 45.100 0.075 0.000 0.639 118 G HN 1.082 nan 8.290 nan 0.000 0.514 119 F N 2.626 122.567 119.950 -0.015 0.000 2.538 119 F HA 0.491 4.979 4.527 -0.065 0.000 0.371 119 F C 0.522 176.267 175.800 -0.092 0.000 1.087 119 F CA 0.311 58.287 58.000 -0.040 0.000 1.250 119 F CB 0.649 39.622 39.000 -0.046 0.000 1.110 119 F HN 0.104 nan 8.300 nan 0.000 0.570 120 D N 4.070 124.336 120.400 -0.225 0.000 2.340 120 D HA 0.090 4.691 4.640 -0.064 0.000 0.240 120 D C 0.642 176.862 176.300 -0.133 0.000 1.001 120 D CA -0.366 53.551 54.000 -0.138 0.000 0.888 120 D CB 1.221 41.957 40.800 -0.107 0.000 1.310 120 D HN 0.523 nan 8.370 nan 0.000 0.474 121 Y N 1.091 121.429 120.300 0.063 0.000 2.139 121 Y HA -0.246 4.266 4.550 -0.063 0.000 0.282 121 Y C 2.313 178.237 175.900 0.039 0.000 1.179 121 Y CA 1.079 59.227 58.100 0.081 0.000 1.161 121 Y CB -0.403 38.059 38.460 0.003 0.000 0.970 121 Y HN 0.359 nan 8.280 nan 0.000 0.511 122 L N -0.239 120.978 121.223 -0.010 0.000 2.129 122 L HA -0.269 4.033 4.340 -0.064 0.000 0.212 122 L C 1.805 178.714 176.870 0.064 0.000 1.087 122 L CA 1.305 56.121 54.840 -0.040 0.000 0.757 122 L CB -0.525 41.422 42.059 -0.187 0.000 0.896 122 L HN 0.291 nan 8.230 nan 0.000 0.434 123 D N 0.107 120.401 120.400 -0.177 0.000 2.219 123 D HA -0.118 4.484 4.640 -0.064 0.000 0.205 123 D C 2.247 178.470 176.300 -0.128 0.000 0.970 123 D CA 0.980 54.793 54.000 -0.311 0.000 0.851 123 D CB -0.007 40.176 40.800 -1.029 0.000 0.943 123 D HN 0.370 nan 8.370 nan 0.000 0.488 124 L N 0.471 121.671 121.223 -0.039 0.000 2.456 124 L HA -0.044 4.258 4.340 -0.064 0.000 0.224 124 L C 2.099 179.024 176.870 0.091 0.000 1.148 124 L CA 0.323 55.136 54.840 -0.045 0.000 0.825 124 L CB -0.200 41.917 42.059 0.096 0.000 0.937 124 L HN -0.052 nan 8.230 nan 0.000 0.450 125 A N -0.649 122.262 122.820 0.151 0.000 2.275 125 A HA 0.066 4.348 4.320 -0.064 0.000 0.212 125 A C 0.874 178.509 177.584 0.084 0.000 1.201 125 A CA -0.056 52.017 52.037 0.060 0.000 0.843 125 A CB -0.077 18.956 19.000 0.055 0.000 0.873 125 A HN 0.187 nan 8.150 nan 0.000 0.492 126 K N 0.819 121.315 120.400 0.159 0.000 2.237 126 K HA 0.198 4.479 4.320 -0.064 0.000 0.270 126 K C -1.699 174.926 176.600 0.043 0.000 1.015 126 K CA -1.678 54.667 56.287 0.098 0.000 0.949 126 K CB 0.848 33.411 32.500 0.106 0.000 0.976 126 K HN -0.002 nan 8.250 nan 0.000 0.472 127 P HA -0.232 nan 4.420 nan 0.000 0.220 127 P C 0.639 177.868 177.300 -0.119 0.000 1.148 127 P CA 1.327 64.392 63.100 -0.058 0.000 0.803 127 P CB 0.119 31.784 31.700 -0.058 0.000 0.782 128 E N -0.331 119.717 120.200 -0.253 0.000 2.333 128 E HA -0.190 4.121 4.350 -0.064 0.000 0.198 128 E C 0.808 177.118 176.600 -0.484 0.000 1.007 128 E CA 1.009 57.171 56.400 -0.397 0.000 0.845 128 E CB -0.996 28.384 29.700 -0.533 0.000 0.766 128 E HN 0.410 nan 8.360 nan 0.000 0.507 129 Y N 1.303 121.576 120.300 -0.045 0.000 2.493 129 Y HA 0.208 4.720 4.550 -0.064 0.000 0.275 129 Y C 0.846 176.730 175.900 -0.027 0.000 1.183 129 Y CA -0.566 57.489 58.100 -0.075 0.000 1.258 129 Y CB 0.285 38.632 38.460 -0.189 0.000 1.108 129 Y HN -0.154 nan 8.280 nan 0.000 0.521 130 K N 0.813 121.244 120.400 0.052 0.000 2.472 130 K HA 0.174 4.455 4.320 -0.064 0.000 0.280 130 K C 1.227 177.866 176.600 0.065 0.000 1.028 130 K CA 1.225 57.537 56.287 0.042 0.000 1.045 130 K CB -0.028 32.472 32.500 -0.000 0.000 0.902 130 K HN 0.515 nan 8.250 nan 0.000 0.478 131 G N 3.581 112.428 108.800 0.077 0.000 2.179 131 G HA2 -0.289 3.632 3.960 -0.064 0.000 0.260 131 G HA3 -0.289 3.632 3.960 -0.064 0.000 0.260 131 G C 0.432 175.401 174.900 0.115 0.000 0.977 131 G CA 0.659 45.813 45.100 0.090 0.000 0.641 131 G HN 0.710 nan 8.290 nan 0.000 0.533 132 K N -0.698 119.794 120.400 0.154 0.000 2.402 132 K HA 0.426 4.707 4.320 -0.064 0.000 0.204 132 K C 0.236 176.990 176.600 0.257 0.000 1.056 132 K CA 0.140 56.563 56.287 0.226 0.000 1.069 132 K CB 1.710 34.420 32.500 0.349 0.000 0.888 132 K HN 0.244 nan 8.250 nan 0.000 0.546 133 V N 1.399 121.418 119.914 0.174 0.000 2.459 133 V HA 0.259 4.340 4.120 -0.064 0.000 0.295 133 V C -0.338 175.825 176.094 0.115 0.000 1.029 133 V CA -0.962 61.436 62.300 0.163 0.000 0.874 133 V CB 1.646 33.539 31.823 0.116 0.000 0.985 133 V HN 0.137 nan 8.190 nan 0.000 0.438 134 C N 4.976 124.343 119.300 0.112 0.000 2.345 134 C HA 0.836 5.257 4.460 -0.064 0.000 0.323 134 C C 0.009 175.066 174.990 0.112 0.000 1.276 134 C CA -0.593 58.465 59.018 0.068 0.000 1.543 134 C CB 0.860 28.611 27.740 0.020 0.000 2.211 134 C HN 0.839 nan 8.230 nan 0.000 0.493 135 V N 2.879 122.869 119.914 0.127 0.000 2.888 135 V HA 0.710 4.792 4.120 -0.064 0.000 0.309 135 V C -0.223 175.970 176.094 0.165 0.000 1.114 135 V CA -0.936 61.477 62.300 0.189 0.000 0.940 135 V CB 1.489 33.504 31.823 0.320 0.000 1.021 135 V HN 1.021 nan 8.190 nan 0.000 0.426 136 R N 2.302 122.886 120.500 0.141 0.000 2.822 136 R HA 0.444 4.745 4.340 -0.064 0.000 0.277 136 R C 0.621 177.024 176.300 0.171 0.000 1.102 136 R CA 0.332 56.499 56.100 0.110 0.000 1.207 136 R CB 0.249 30.596 30.300 0.078 0.000 1.139 136 R HN 1.044 nan 8.270 nan 0.000 0.557 137 S N -0.651 115.125 115.700 0.127 0.000 2.642 137 S HA -0.028 4.403 4.470 -0.064 0.000 0.308 137 S C 1.467 176.164 174.600 0.162 0.000 1.255 137 S CA 0.219 58.518 58.200 0.164 0.000 1.057 137 S CB 0.231 63.485 63.200 0.089 0.000 0.785 137 S HN 0.705 nan 8.310 nan 0.000 0.500 138 G N 4.074 113.023 108.800 0.249 0.000 2.509 138 G HA2 -0.116 3.805 3.960 -0.064 0.000 0.218 138 G HA3 -0.116 3.805 3.960 -0.064 0.000 0.218 138 G C 1.237 176.147 174.900 0.016 0.000 1.124 138 G CA 0.355 45.457 45.100 0.004 0.000 0.776 138 G HN 0.794 nan 8.290 nan 0.000 0.547 139 K N -0.132 120.292 120.400 0.040 0.000 2.418 139 K HA 0.037 4.318 4.320 -0.064 0.000 0.195 139 K C 0.731 177.313 176.600 -0.031 0.000 1.035 139 K CA -0.337 55.951 56.287 0.001 0.000 1.003 139 K CB 0.094 32.612 32.500 0.030 0.000 0.793 139 K HN 0.278 nan 8.250 nan 0.000 0.494 140 N N 0.666 119.340 118.700 -0.044 0.000 2.454 140 N HA -0.088 4.614 4.740 -0.064 0.000 0.254 140 N C 1.059 176.502 175.510 -0.113 0.000 1.228 140 N CA 0.152 53.145 53.050 -0.094 0.000 0.900 140 N CB 0.970 39.388 38.487 -0.116 0.000 1.089 140 N HN 0.008 nan 8.380 nan 0.000 0.449 141 S N 3.083 118.724 115.700 -0.099 0.000 2.400 141 S HA -0.199 4.232 4.470 -0.064 0.000 0.232 141 S C 1.511 176.178 174.600 0.112 0.000 1.025 141 S CA 0.897 59.135 58.200 0.063 0.000 0.993 141 S CB -0.627 62.627 63.200 0.089 0.000 0.808 141 S HN 0.655 nan 8.310 nan 0.000 0.478 142 Y N 2.818 123.141 120.300 0.039 0.000 2.165 142 Y HA 0.013 4.523 4.550 -0.066 0.000 0.286 142 Y C 2.576 178.387 175.900 -0.149 0.000 1.155 142 Y CA 0.469 58.590 58.100 0.034 0.000 1.164 142 Y CB -1.262 37.256 38.460 0.097 0.000 0.978 142 Y HN 0.312 nan 8.280 nan 0.000 0.513 143 N N -0.269 118.344 118.700 -0.145 0.000 2.207 143 N HA -0.099 4.603 4.740 -0.064 0.000 0.182 143 N C 2.092 176.942 175.510 -1.100 0.000 1.020 143 N CA 1.182 53.825 53.050 -0.679 0.000 0.858 143 N CB -0.663 37.479 38.487 -0.576 0.000 0.991 143 N HN 0.163 nan 8.380 nan 0.000 0.427 144 V N 1.203 120.756 119.914 -0.601 0.000 2.332 144 V HA -0.191 3.891 4.120 -0.064 0.000 0.248 144 V C 2.214 178.030 176.094 -0.463 0.000 1.055 144 V CA 1.559 63.532 62.300 -0.545 0.000 1.038 144 V CB -0.657 30.763 31.823 -0.672 0.000 0.651 144 V HN 0.263 nan 8.190 nan 0.000 0.450 145 S N 0.046 115.607 115.700 -0.231 0.000 2.368 145 S HA -0.169 4.262 4.470 -0.064 0.000 0.225 145 S C 1.879 176.288 174.600 -0.317 0.000 1.030 145 S CA 1.703 59.887 58.200 -0.027 0.000 0.999 145 S CB -0.410 62.931 63.200 0.236 0.000 0.844 145 S HN 0.481 nan 8.310 nan 0.000 0.459 146 L N 1.388 122.202 121.223 -0.681 0.000 2.017 146 L HA 0.009 4.311 4.340 -0.064 0.000 0.208 146 L C 1.817 178.405 176.870 -0.470 0.000 1.073 146 L CA 1.769 55.997 54.840 -1.021 0.000 0.745 146 L CB -0.831 40.694 42.059 -0.890 0.000 0.894 146 L HN 0.345 nan 8.230 nan 0.000 0.432 147 F N -0.560 119.217 119.950 -0.289 0.000 2.234 147 F HA -0.120 4.369 4.527 -0.064 0.000 0.299 147 F C 2.469 178.167 175.800 -0.170 0.000 1.087 147 F CA 0.314 58.204 58.000 -0.183 0.000 1.340 147 F CB -0.628 38.281 39.000 -0.152 0.000 1.031 147 F HN 0.248 nan 8.300 nan 0.000 0.500 148 A N 0.551 123.347 122.820 -0.040 0.000 1.933 148 A HA -0.087 4.195 4.320 -0.064 0.000 0.218 148 A C 2.381 179.905 177.584 -0.101 0.000 1.175 148 A CA 1.553 53.559 52.037 -0.052 0.000 0.628 148 A CB -1.022 17.963 19.000 -0.025 0.000 0.814 148 A HN 0.316 nan 8.150 nan 0.000 0.444 149 A N -0.462 122.269 122.820 -0.148 0.000 1.902 149 A HA -0.111 4.171 4.320 -0.064 0.000 0.217 149 A C 2.241 179.629 177.584 -0.327 0.000 1.181 149 A CA 1.765 53.659 52.037 -0.239 0.000 0.623 149 A CB -0.539 18.391 19.000 -0.116 0.000 0.818 149 A HN 0.529 nan 8.150 nan 0.000 0.443 150 M N -0.691 118.835 119.600 -0.125 0.000 2.159 150 M HA -0.088 4.354 4.480 -0.064 0.000 0.263 150 M C 2.036 178.333 176.300 -0.006 0.000 1.063 150 M CA 1.390 56.700 55.300 0.017 0.000 1.110 150 M CB -0.515 32.155 32.600 0.117 0.000 1.374 150 M HN 0.394 nan 8.290 nan 0.000 0.411 151 I N -0.087 120.463 120.570 -0.033 0.000 2.226 151 I HA -0.277 3.855 4.170 -0.064 0.000 0.245 151 I C 2.475 178.526 176.117 -0.111 0.000 1.100 151 I CA 1.301 62.584 61.300 -0.027 0.000 1.374 151 I CB -0.413 37.576 38.000 -0.019 0.000 1.057 151 I HN 0.280 nan 8.210 nan 0.000 0.413 152 E N 0.663 120.724 120.200 -0.233 0.000 2.058 152 E HA -0.254 4.058 4.350 -0.064 0.000 0.194 152 E C 2.193 178.578 176.600 -0.359 0.000 0.997 152 E CA 1.743 57.958 56.400 -0.308 0.000 0.801 152 E CB -0.078 29.365 29.700 -0.428 0.000 0.746 152 E HN 0.480 nan 8.360 nan 0.000 0.450 153 H N -1.848 116.963 119.070 -0.432 0.000 2.403 153 H HA -0.000 4.518 4.556 -0.063 0.000 0.298 153 H C 1.192 176.175 175.328 -0.575 0.000 1.059 153 H CA 1.518 57.118 56.048 -0.746 0.000 1.363 153 H CB -0.053 28.817 29.762 -1.486 0.000 1.410 153 H HN 0.392 nan 8.280 nan 0.000 0.528 154 Y N -0.638 119.695 120.300 0.056 0.000 2.426 154 Y HA 0.356 4.868 4.550 -0.064 0.000 0.249 154 Y C 1.339 177.253 175.900 0.023 0.000 1.103 154 Y CA 0.020 58.149 58.100 0.049 0.000 1.256 154 Y CB 1.323 39.807 38.460 0.039 0.000 1.208 154 Y HN 0.259 nan 8.280 nan 0.000 0.519 155 G N 1.629 110.500 108.800 0.120 0.000 2.756 155 G HA2 -0.257 3.664 3.960 -0.064 0.000 0.678 155 G HA3 -0.257 3.664 3.960 -0.064 0.000 0.678 155 G C 0.519 175.464 174.900 0.075 0.000 1.349 155 G CA -0.249 44.895 45.100 0.073 0.000 0.847 155 G HN 0.441 nan 8.290 nan 0.000 0.548 156 I N -2.435 118.162 120.570 0.044 0.000 2.353 156 I HA 0.083 4.215 4.170 -0.064 0.000 0.248 156 I C 2.059 178.198 176.117 0.037 0.000 1.119 156 I CA 2.123 63.443 61.300 0.034 0.000 1.417 156 I CB -0.278 37.733 38.000 0.018 0.000 1.078 156 I HN 0.749 nan 8.210 nan 0.000 0.421 157 E N 2.066 122.289 120.200 0.038 0.000 2.051 157 E HA -0.296 4.015 4.350 -0.064 0.000 0.192 157 E C 2.270 178.892 176.600 0.037 0.000 0.991 157 E CA 1.511 57.929 56.400 0.030 0.000 0.799 157 E CB -0.015 29.701 29.700 0.027 0.000 0.748 157 E HN 0.549 nan 8.360 nan 0.000 0.449 158 K N -0.330 120.103 120.400 0.054 0.000 2.097 158 K HA -0.090 4.191 4.320 -0.064 0.000 0.205 158 K C 2.017 178.655 176.600 0.063 0.000 1.050 158 K CA 1.773 58.086 56.287 0.042 0.000 0.938 158 K CB -0.034 32.490 32.500 0.042 0.000 0.718 158 K HN 0.046 nan 8.250 nan 0.000 0.442 159 T N 0.928 115.539 114.554 0.095 0.000 2.777 159 T HA -0.128 4.183 4.350 -0.064 0.000 0.266 159 T C 1.654 176.405 174.700 0.085 0.000 1.040 159 T CA 1.434 63.605 62.100 0.117 0.000 1.141 159 T CB -0.104 68.824 68.868 0.100 0.000 0.868 159 T HN 0.320 nan 8.240 nan 0.000 0.444 160 K N 1.106 121.525 120.400 0.032 0.000 2.063 160 K HA -0.060 4.221 4.320 -0.064 0.000 0.208 160 K C 2.482 179.079 176.600 -0.005 0.000 1.048 160 K CA 1.290 57.573 56.287 -0.006 0.000 0.928 160 K CB -0.315 32.182 32.500 -0.005 0.000 0.713 160 K HN 0.277 nan 8.250 nan 0.000 0.442 161 A N 0.706 123.539 122.820 0.022 0.000 1.933 161 A HA -0.159 4.122 4.320 -0.064 0.000 0.218 161 A C 1.975 179.575 177.584 0.026 0.000 1.175 161 A CA 1.345 53.390 52.037 0.014 0.000 0.628 161 A CB -0.804 18.207 19.000 0.018 0.000 0.814 161 A HN 0.552 nan 8.150 nan 0.000 0.444 162 F N 0.753 120.658 119.950 -0.075 0.000 2.095 162 F HA -0.162 4.326 4.527 -0.065 0.000 0.298 162 F C 1.830 177.589 175.800 -0.069 0.000 1.104 162 F CA 1.802 59.757 58.000 -0.075 0.000 1.232 162 F CB -0.413 38.533 39.000 -0.090 0.000 0.987 162 F HN 0.140 nan 8.300 nan 0.000 0.475 163 L N 0.047 121.065 121.223 -0.341 0.000 2.083 163 L HA -0.190 4.111 4.340 -0.064 0.000 0.209 163 L C 2.415 179.179 176.870 -0.176 0.000 1.083 163 L CA 1.630 56.219 54.840 -0.419 0.000 0.752 163 L CB -0.758 41.099 42.059 -0.337 0.000 0.899 163 L HN 0.211 nan 8.230 nan 0.000 0.433 164 E N -0.075 120.048 120.200 -0.128 0.000 2.077 164 E HA -0.165 4.147 4.350 -0.064 0.000 0.193 164 E C 2.223 178.753 176.600 -0.118 0.000 0.989 164 E CA 1.074 57.420 56.400 -0.090 0.000 0.800 164 E CB -0.274 29.388 29.700 -0.062 0.000 0.746 164 E HN 0.544 nan 8.360 nan 0.000 0.452 165 G N 1.260 109.976 108.800 -0.140 0.000 2.402 165 G HA2 -0.234 3.688 3.960 -0.064 0.000 0.216 165 G HA3 -0.234 3.688 3.960 -0.064 0.000 0.216 165 G C 1.549 176.360 174.900 -0.148 0.000 1.162 165 G CA 0.458 45.487 45.100 -0.118 0.000 0.777 165 G HN 0.132 nan 8.290 nan 0.000 0.539 166 L N 0.921 121.975 121.223 -0.282 0.000 2.017 166 L HA 0.042 4.344 4.340 -0.064 0.000 0.208 166 L C 2.651 179.454 176.870 -0.111 0.000 1.073 166 L CA 2.556 57.269 54.840 -0.211 0.000 0.745 166 L CB -0.586 41.236 42.059 -0.395 0.000 0.894 166 L HN 0.247 nan 8.230 nan 0.000 0.432 167 K N -0.563 119.737 120.400 -0.167 0.000 2.074 167 K HA -0.212 4.069 4.320 -0.064 0.000 0.209 167 K C 1.930 178.406 176.600 -0.206 0.000 1.048 167 K CA 1.563 57.623 56.287 -0.380 0.000 0.926 167 K CB -0.319 31.956 32.500 -0.375 0.000 0.713 167 K HN 0.467 nan 8.250 nan 0.000 0.444 168 A N 1.137 123.871 122.820 -0.142 0.000 2.070 168 A HA -0.121 4.160 4.320 -0.064 0.000 0.220 168 A C 1.404 178.952 177.584 -0.061 0.000 1.159 168 A CA 1.549 53.522 52.037 -0.107 0.000 0.656 168 A CB -0.308 18.639 19.000 -0.089 0.000 0.800 168 A HN 0.396 nan 8.150 nan 0.000 0.453 169 N N -0.382 118.298 118.700 -0.034 0.000 2.280 169 N HA 0.194 4.895 4.740 -0.064 0.000 0.192 169 N C -0.098 175.446 175.510 0.057 0.000 1.109 169 N CA 0.040 53.103 53.050 0.022 0.000 0.855 169 N CB -0.057 38.460 38.487 0.050 0.000 0.974 169 N HN 0.435 nan 8.380 nan 0.000 0.482 170 L N 0.455 121.709 121.223 0.052 0.000 2.416 170 L HA 0.151 4.453 4.340 -0.064 0.000 0.272 170 L C 1.482 178.462 176.870 0.183 0.000 1.161 170 L CA -0.411 54.488 54.840 0.098 0.000 0.845 170 L CB 0.731 42.829 42.059 0.064 0.000 1.119 170 L HN 0.031 nan 8.230 nan 0.000 0.464 171 A N 4.293 127.176 122.820 0.105 0.000 2.067 171 A HA 0.046 4.328 4.320 -0.064 0.000 0.217 171 A C 0.835 178.433 177.584 0.023 0.000 1.156 171 A CA 0.710 52.804 52.037 0.095 0.000 0.683 171 A CB -0.027 19.003 19.000 0.049 0.000 0.808 171 A HN 0.876 nan 8.150 nan 0.000 0.455 172 R N -1.601 118.763 120.500 -0.227 0.000 2.733 172 R HA 0.453 4.754 4.340 -0.064 0.000 0.272 172 R C -0.819 174.786 176.300 -1.159 0.000 1.029 172 R CA -0.900 54.724 56.100 -0.793 0.000 0.888 172 R CB 0.611 30.659 30.300 -0.421 0.000 1.251 172 R HN -0.031 nan 8.270 nan 0.000 0.464 173 K N 1.675 121.144 120.400 -1.551 0.000 2.484 173 K HA 0.107 4.388 4.320 -0.064 0.000 0.280 173 K C -2.033 174.362 176.600 -0.341 0.000 1.013 173 K CA -1.092 54.732 56.287 -0.772 0.000 1.029 173 K CB 0.330 32.563 32.500 -0.445 0.000 0.902 173 K HN 0.301 nan 8.250 nan 0.000 0.481 174 P HA -0.122 nan 4.420 nan 0.000 0.260 174 P C -1.410 175.864 177.300 -0.043 0.000 1.172 174 P CA 0.650 63.727 63.100 -0.038 0.000 0.760 174 P CB 0.368 32.123 31.700 0.091 0.000 0.773 175 Q N 2.342 122.115 119.800 -0.045 0.000 2.426 175 Q HA 0.599 4.900 4.340 -0.064 0.000 0.278 175 Q C -0.157 175.820 176.000 -0.038 0.000 1.007 175 Q CA -0.903 54.871 55.803 -0.048 0.000 0.850 175 Q CB 1.546 30.233 28.738 -0.084 0.000 1.427 175 Q HN 0.585 nan 8.270 nan 0.000 0.391 176 G N 0.362 109.146 108.800 -0.026 0.000 2.698 176 G HA2 0.028 3.949 3.960 -0.064 0.000 0.233 176 G HA3 0.028 3.949 3.960 -0.064 0.000 0.233 176 G C 0.072 174.965 174.900 -0.012 0.000 1.352 176 G CA -0.286 44.800 45.100 -0.023 0.000 0.879 176 G HN 1.173 nan 8.290 nan 0.000 0.567 177 G N -2.190 106.598 108.800 -0.020 0.000 2.583 177 G HA2 0.519 4.441 3.960 -0.064 0.000 0.280 177 G HA3 0.519 4.441 3.960 -0.064 0.000 0.280 177 G C 0.603 175.461 174.900 -0.069 0.000 1.376 177 G CA 0.908 45.993 45.100 -0.024 0.000 1.043 177 G HN 0.587 nan 8.290 nan 0.000 0.538 178 D N -0.558 119.763 120.400 -0.133 0.000 2.117 178 D HA -0.064 4.538 4.640 -0.064 0.000 0.197 178 D C 2.622 178.772 176.300 -0.250 0.000 0.987 178 D CA 0.785 54.685 54.000 -0.167 0.000 0.829 178 D CB 0.014 40.678 40.800 -0.226 0.000 0.961 178 D HN 0.328 nan 8.370 nan 0.000 0.460 179 R N 0.467 120.750 120.500 -0.360 0.000 2.096 179 R HA -0.092 4.210 4.340 -0.064 0.000 0.235 179 R C 1.617 177.876 176.300 -0.067 0.000 1.127 179 R CA 1.066 57.089 56.100 -0.128 0.000 0.968 179 R CB -0.078 30.239 30.300 0.028 0.000 0.861 179 R HN 0.173 nan 8.270 nan 0.000 0.440 180 D N 0.411 120.742 120.400 -0.115 0.000 2.178 180 D HA -0.140 4.461 4.640 -0.064 0.000 0.201 180 D C 1.984 178.136 176.300 -0.247 0.000 0.980 180 D CA 1.019 54.889 54.000 -0.216 0.000 0.842 180 D CB 0.018 40.737 40.800 -0.135 0.000 0.948 180 D HN 0.203 nan 8.370 nan 0.000 0.472 181 Q N 0.282 119.987 119.800 -0.159 0.000 2.119 181 Q HA -0.048 4.254 4.340 -0.064 0.000 0.201 181 Q C 2.524 178.426 176.000 -0.163 0.000 0.972 181 Q CA 0.480 56.209 55.803 -0.123 0.000 0.847 181 Q CB -0.604 28.116 28.738 -0.031 0.000 0.903 181 Q HN 0.256 nan 8.270 nan 0.000 0.433 182 V N 1.479 121.270 119.914 -0.206 0.000 2.453 182 V HA -0.187 3.894 4.120 -0.064 0.000 0.247 182 V C 2.441 178.358 176.094 -0.293 0.000 1.048 182 V CA 1.605 63.770 62.300 -0.225 0.000 1.049 182 V CB -0.558 31.095 31.823 -0.283 0.000 0.672 182 V HN 0.325 nan 8.190 nan 0.000 0.457 183 K N 0.687 120.748 120.400 -0.565 0.000 2.074 183 K HA -0.233 4.048 4.320 -0.064 0.000 0.209 183 K C 2.178 178.433 176.600 -0.574 0.000 1.048 183 K CA 1.752 57.398 56.287 -1.069 0.000 0.926 183 K CB -0.329 31.150 32.500 -1.702 0.000 0.713 183 K HN 0.438 nan 8.250 nan 0.000 0.444 184 A N 1.222 123.810 122.820 -0.386 0.000 1.933 184 A HA -0.129 4.153 4.320 -0.064 0.000 0.218 184 A C 2.059 179.539 177.584 -0.175 0.000 1.175 184 A CA 1.411 53.303 52.037 -0.241 0.000 0.628 184 A CB -0.513 18.381 19.000 -0.177 0.000 0.814 184 A HN 0.351 nan 8.150 nan 0.000 0.444 185 I N -0.364 120.111 120.570 -0.159 0.000 2.163 185 I HA -0.287 3.845 4.170 -0.064 0.000 0.243 185 I C 2.605 178.654 176.117 -0.114 0.000 1.085 185 I CA 1.810 63.042 61.300 -0.114 0.000 1.347 185 I CB -0.283 37.658 38.000 -0.097 0.000 1.044 185 I HN 0.334 nan 8.210 nan 0.000 0.408 186 K N 1.410 121.724 120.400 -0.143 0.000 2.063 186 K HA -0.218 4.063 4.320 -0.064 0.000 0.208 186 K C 1.589 178.128 176.600 -0.102 0.000 1.048 186 K CA 1.765 57.990 56.287 -0.103 0.000 0.928 186 K CB -0.080 32.354 32.500 -0.110 0.000 0.713 186 K HN 0.442 nan 8.250 nan 0.000 0.442 187 E N -1.123 118.989 120.200 -0.147 0.000 2.489 187 E HA 0.028 4.339 4.350 -0.064 0.000 0.193 187 E C 0.672 177.224 176.600 -0.081 0.000 1.057 187 E CA 0.383 56.714 56.400 -0.114 0.000 0.866 187 E CB 0.201 29.811 29.700 -0.150 0.000 0.916 187 E HN 0.611 nan 8.360 nan 0.000 0.500 188 G N 1.422 110.177 108.800 -0.075 0.000 2.143 188 G HA2 -0.255 3.666 3.960 -0.064 0.000 0.249 188 G HA3 -0.255 3.666 3.960 -0.064 0.000 0.249 188 G C 0.885 175.760 174.900 -0.041 0.000 0.981 188 G CA 0.180 45.250 45.100 -0.050 0.000 0.665 188 G HN 0.236 nan 8.290 nan 0.000 0.528 189 I N 0.434 120.969 120.570 -0.058 0.000 2.353 189 I HA 0.059 4.190 4.170 -0.064 0.000 0.248 189 I C 1.920 178.027 176.117 -0.018 0.000 1.119 189 I CA 1.802 63.075 61.300 -0.046 0.000 1.417 189 I CB -1.255 36.698 38.000 -0.078 0.000 1.078 189 I HN 0.747 nan 8.210 nan 0.000 0.421 190 C N -1.737 117.552 119.300 -0.019 0.000 3.236 190 C HA 0.577 4.998 4.460 -0.064 0.000 0.312 190 C C 0.600 175.596 174.990 0.009 0.000 1.374 190 C CA -0.661 58.375 59.018 0.029 0.000 1.455 190 C CB 2.142 29.908 27.740 0.043 0.000 1.834 190 C HN 0.249 nan 8.230 nan 0.000 0.460 191 D N -1.100 119.333 120.400 0.055 0.000 2.479 191 D HA 0.250 4.851 4.640 -0.064 0.000 0.216 191 D C -0.832 175.249 176.300 -0.364 0.000 1.110 191 D CA 0.889 54.815 54.000 -0.124 0.000 0.841 191 D CB 0.287 41.024 40.800 -0.104 0.000 1.040 191 D HN 0.675 nan 8.370 nan 0.000 0.505 192 Y N 0.091 120.392 120.300 0.001 0.000 2.492 192 Y HA 0.481 4.992 4.550 -0.065 0.000 0.346 192 Y C 0.129 176.040 175.900 0.019 0.000 0.997 192 Y CA -1.254 56.834 58.100 -0.020 0.000 1.025 192 Y CB 2.106 40.535 38.460 -0.052 0.000 1.263 192 Y HN -0.271 nan 8.280 nan 0.000 0.454 193 S N 2.048 117.857 115.700 0.181 0.000 2.627 193 S HA 0.815 5.246 4.470 -0.064 0.000 0.283 193 S C -1.315 173.401 174.600 0.193 0.000 1.127 193 S CA -0.853 57.454 58.200 0.179 0.000 0.863 193 S CB 1.457 64.741 63.200 0.140 0.000 1.121 193 S HN 0.534 nan 8.310 nan 0.000 0.479 194 I N 1.391 122.083 120.570 0.204 0.000 2.392 194 I HA 0.743 4.874 4.170 -0.064 0.000 0.295 194 I C 0.699 176.946 176.117 0.216 0.000 0.985 194 I CA -0.307 61.114 61.300 0.201 0.000 1.221 194 I CB 1.573 39.720 38.000 0.245 0.000 1.366 194 I HN 1.041 nan 8.210 nan 0.000 0.467 195 G N 4.174 113.093 108.800 0.197 0.000 2.523 195 G HA2 0.239 4.160 3.960 -0.064 0.000 0.291 195 G HA3 0.239 4.160 3.960 -0.064 0.000 0.291 195 G C -1.628 173.368 174.900 0.159 0.000 1.450 195 G CA -0.759 44.498 45.100 0.260 0.000 0.790 195 G HN 0.422 nan 8.290 nan 0.000 0.496 196 N N 0.292 119.063 118.700 0.117 0.000 2.525 196 N HA 0.259 4.960 4.740 -0.064 0.000 0.271 196 N C 1.873 177.258 175.510 -0.208 0.000 1.194 196 N CA 0.311 53.245 53.050 -0.193 0.000 0.964 196 N CB 1.784 39.857 38.487 -0.690 0.000 1.126 196 N HN 0.594 nan 8.380 nan 0.000 0.452 197 S N 1.887 117.486 115.700 -0.169 0.000 2.370 197 S HA -0.255 4.177 4.470 -0.064 0.000 0.226 197 S C 1.820 176.391 174.600 -0.048 0.000 1.033 197 S CA 1.405 59.553 58.200 -0.088 0.000 1.011 197 S CB -0.919 62.445 63.200 0.273 0.000 0.852 197 S HN 0.762 nan 8.310 nan 0.000 0.457 198 Y N -0.068 120.285 120.300 0.089 0.000 2.403 198 Y HA 0.091 4.603 4.550 -0.063 0.000 0.291 198 Y C 2.035 177.957 175.900 0.038 0.000 1.143 198 Y CA 0.361 58.532 58.100 0.118 0.000 1.257 198 Y CB -1.200 37.249 38.460 -0.019 0.000 0.984 198 Y HN 0.207 nan 8.280 nan 0.000 0.550 199 Y N -1.053 119.110 120.300 -0.228 0.000 2.333 199 Y HA -0.254 4.257 4.550 -0.064 0.000 0.290 199 Y C 2.385 178.256 175.900 -0.048 0.000 1.144 199 Y CA 1.442 59.500 58.100 -0.071 0.000 1.228 199 Y CB -0.557 37.810 38.460 -0.156 0.000 0.985 199 Y HN 0.238 nan 8.280 nan 0.000 0.542 200 Y N 0.131 120.353 120.300 -0.131 0.000 2.128 200 Y HA -0.245 4.266 4.550 -0.065 0.000 0.284 200 Y C 2.523 178.318 175.900 -0.174 0.000 1.154 200 Y CA 1.300 59.221 58.100 -0.298 0.000 1.149 200 Y CB -0.565 37.477 38.460 -0.697 0.000 0.976 200 Y HN 0.083 nan 8.280 nan 0.000 0.505 201 G N -0.028 108.758 108.800 -0.023 0.000 2.418 201 G HA2 -0.232 3.689 3.960 -0.064 0.000 0.217 201 G HA3 -0.232 3.689 3.960 -0.064 0.000 0.217 201 G C 1.613 176.356 174.900 -0.261 0.000 1.158 201 G CA 0.866 45.744 45.100 -0.369 0.000 0.771 201 G HN 0.291 nan 8.290 nan 0.000 0.545 202 K N -0.181 120.241 120.400 0.037 0.000 2.097 202 K HA 0.025 4.306 4.320 -0.064 0.000 0.206 202 K C 2.615 179.241 176.600 0.044 0.000 1.049 202 K CA 1.065 57.460 56.287 0.179 0.000 0.933 202 K CB -0.282 32.408 32.500 0.317 0.000 0.717 202 K HN 0.336 nan 8.250 nan 0.000 0.442 203 M N 0.709 120.286 119.600 -0.038 0.000 2.132 203 M HA -0.118 4.324 4.480 -0.064 0.000 0.263 203 M C 2.191 178.360 176.300 -0.218 0.000 1.065 203 M CA 1.400 56.596 55.300 -0.172 0.000 1.122 203 M CB -0.320 32.164 32.600 -0.193 0.000 1.365 203 M HN 0.068 nan 8.290 nan 0.000 0.411 204 L N -0.158 120.932 121.223 -0.222 0.000 2.191 204 L HA -0.206 4.095 4.340 -0.064 0.000 0.212 204 L C 1.455 178.269 176.870 -0.094 0.000 1.103 204 L CA 0.711 55.439 54.840 -0.187 0.000 0.769 204 L CB -0.602 41.345 42.059 -0.186 0.000 0.908 204 L HN 0.247 nan 8.230 nan 0.000 0.438 205 D N -0.604 119.773 120.400 -0.039 0.000 2.363 205 D HA -0.049 4.552 4.640 -0.064 0.000 0.220 205 D C 0.267 176.551 176.300 -0.026 0.000 0.994 205 D CA 0.676 54.687 54.000 0.019 0.000 0.890 205 D CB -0.029 40.844 40.800 0.123 0.000 0.906 205 D HN 0.320 nan 8.370 nan 0.000 0.530 206 D N -0.252 120.094 120.400 -0.089 0.000 2.278 206 D HA 0.065 4.666 4.640 -0.064 0.000 0.245 206 D C 1.006 177.204 176.300 -0.169 0.000 1.052 206 D CA -0.471 53.453 54.000 -0.127 0.000 0.834 206 D CB 1.797 42.493 40.800 -0.174 0.000 1.194 206 D HN -0.217 nan 8.370 nan 0.000 0.481 207 E N 2.690 122.811 120.200 -0.132 0.000 2.110 207 E HA -0.254 4.057 4.350 -0.064 0.000 0.193 207 E C 1.868 178.370 176.600 -0.164 0.000 0.988 207 E CA 1.676 58.004 56.400 -0.121 0.000 0.804 207 E CB 0.158 29.810 29.700 -0.081 0.000 0.745 207 E HN 0.446 nan 8.360 nan 0.000 0.458 208 K N 0.583 120.854 120.400 -0.214 0.000 2.044 208 K HA -0.081 4.200 4.320 -0.064 0.000 0.204 208 K C 1.881 178.157 176.600 -0.541 0.000 1.049 208 K CA 1.465 57.593 56.287 -0.264 0.000 0.945 208 K CB -0.690 31.681 32.500 -0.215 0.000 0.724 208 K HN 0.240 nan 8.250 nan 0.000 0.440 209 Q N 0.126 119.459 119.800 -0.778 0.000 2.432 209 Q HA -0.036 4.265 4.340 -0.064 0.000 0.205 209 Q C 2.058 177.619 176.000 -0.732 0.000 0.945 209 Q CA 0.945 55.930 55.803 -1.364 0.000 0.924 209 Q CB 0.176 28.185 28.738 -1.214 0.000 1.016 209 Q HN 0.763 nan 8.270 nan 0.000 0.503 210 K N 0.571 120.723 120.400 -0.413 0.000 2.152 210 K HA -0.138 4.144 4.320 -0.064 0.000 0.206 210 K C 2.038 178.535 176.600 -0.172 0.000 1.048 210 K CA 1.777 57.911 56.287 -0.255 0.000 0.933 210 K CB -0.326 32.070 32.500 -0.174 0.000 0.721 210 K HN 0.091 nan 8.250 nan 0.000 0.447 211 S N 0.096 115.718 115.700 -0.130 0.000 2.423 211 S HA -0.112 4.319 4.470 -0.064 0.000 0.231 211 S C 1.556 176.253 174.600 0.162 0.000 1.014 211 S CA 0.468 58.680 58.200 0.021 0.000 0.965 211 S CB -0.608 62.635 63.200 0.072 0.000 0.785 211 S HN 0.475 nan 8.310 nan 0.000 0.495 212 W N 2.214 123.453 121.300 -0.101 0.000 2.379 212 W HA 0.336 4.957 4.660 -0.065 0.000 0.307 212 W C 3.052 179.488 176.519 -0.139 0.000 1.200 212 W CA -0.175 57.101 57.345 -0.116 0.000 1.297 212 W CB -1.603 27.778 29.460 -0.133 0.000 1.140 212 W HN 0.438 nan 8.180 nan 0.000 0.507 213 A N 0.489 123.314 122.820 0.010 0.000 1.933 213 A HA -0.210 4.072 4.320 -0.064 0.000 0.218 213 A C 1.883 179.429 177.584 -0.063 0.000 1.175 213 A CA 1.808 53.737 52.037 -0.180 0.000 0.628 213 A CB -0.822 17.805 19.000 -0.621 0.000 0.814 213 A HN 0.389 nan 8.150 nan 0.000 0.444 214 E N -0.451 119.717 120.200 -0.052 0.000 2.265 214 E HA -0.052 4.259 4.350 -0.064 0.000 0.196 214 E C 1.828 178.456 176.600 0.046 0.000 0.996 214 E CA 0.730 57.133 56.400 0.004 0.000 0.832 214 E CB -0.183 29.513 29.700 -0.007 0.000 0.756 214 E HN 0.621 nan 8.360 nan 0.000 0.491 215 A N 0.491 123.342 122.820 0.051 0.000 2.251 215 A HA 0.399 4.681 4.320 -0.064 0.000 0.209 215 A C 0.747 178.348 177.584 0.029 0.000 1.187 215 A CA 0.381 52.439 52.037 0.035 0.000 0.823 215 A CB 0.242 19.257 19.000 0.026 0.000 0.846 215 A HN 0.169 nan 8.150 nan 0.000 0.486 216 A N -0.518 122.349 122.820 0.078 0.000 2.423 216 A HA 0.773 5.055 4.320 -0.064 0.000 0.304 216 A C -0.755 176.891 177.584 0.103 0.000 1.104 216 A CA -0.531 51.552 52.037 0.077 0.000 0.757 216 A CB 0.914 19.964 19.000 0.084 0.000 1.313 216 A HN 0.204 nan 8.150 nan 0.000 0.423 217 I N 1.433 121.990 120.570 -0.021 0.000 2.441 217 I HA 0.368 4.499 4.170 -0.064 0.000 0.295 217 I C -0.348 175.582 176.117 -0.312 0.000 0.994 217 I CA -0.490 60.725 61.300 -0.141 0.000 1.144 217 I CB 1.818 39.741 38.000 -0.129 0.000 1.314 217 I HN 0.669 nan 8.210 nan 0.000 0.445 218 I N 7.085 127.280 120.570 -0.626 0.000 2.371 218 I HA 0.228 4.359 4.170 -0.064 0.000 0.290 218 I C -0.695 174.972 176.117 -0.750 0.000 1.028 218 I CA -0.016 60.737 61.300 -0.912 0.000 1.345 218 I CB 0.029 37.239 38.000 -1.316 0.000 1.407 218 I HN 0.591 nan 8.210 nan 0.000 0.501 219 N N 7.720 125.931 118.700 -0.815 0.000 2.354 219 N HA 0.320 5.021 4.740 -0.064 0.000 0.287 219 N C -1.518 173.564 175.510 -0.713 0.000 1.016 219 N CA -0.374 52.323 53.050 -0.589 0.000 0.871 219 N CB 1.700 39.930 38.487 -0.429 0.000 1.299 219 N HN 0.380 nan 8.380 nan 0.000 0.482 220 F N 2.209 121.971 119.950 -0.313 0.000 2.390 220 F HA 0.335 4.823 4.527 -0.065 0.000 0.361 220 F C -1.692 173.973 175.800 -0.226 0.000 1.124 220 F CA -1.825 55.949 58.000 -0.378 0.000 1.149 220 F CB 0.829 39.507 39.000 -0.537 0.000 1.160 220 F HN 0.186 nan 8.300 nan 0.000 0.501 221 P HA -0.029 nan 4.420 nan 0.000 0.265 221 P C -0.011 177.304 177.300 0.025 0.000 1.187 221 P CA 0.298 63.306 63.100 -0.154 0.000 0.766 221 P CB 0.590 31.923 31.700 -0.612 0.000 0.820 222 S N 0.526 116.260 115.700 0.056 0.000 2.977 222 S HA 0.400 4.831 4.470 -0.064 0.000 0.250 222 S C 0.728 175.363 174.600 0.058 0.000 1.005 222 S CA -0.515 57.738 58.200 0.088 0.000 1.081 222 S CB -0.209 63.054 63.200 0.104 0.000 1.018 222 S HN 0.502 nan 8.310 nan 0.000 0.539 223 G N 1.494 110.320 108.800 0.043 0.000 2.489 223 G HA2 0.310 4.232 3.960 -0.064 0.000 0.271 223 G HA3 0.310 4.232 3.960 -0.064 0.000 0.271 223 G C 0.585 175.476 174.900 -0.015 0.000 1.427 223 G CA -0.176 44.934 45.100 0.017 0.000 1.057 223 G HN 0.390 nan 8.290 nan 0.000 0.532 224 E N -1.069 119.081 120.200 -0.084 0.000 2.114 224 E HA -0.230 4.082 4.350 -0.064 0.000 0.199 224 E C 1.321 177.666 176.600 -0.426 0.000 1.008 224 E CA 1.379 57.608 56.400 -0.284 0.000 0.810 224 E CB -0.067 29.383 29.700 -0.417 0.000 0.739 224 E HN 0.539 nan 8.360 nan 0.000 0.456 225 H N -0.992 118.045 119.070 -0.054 0.000 2.542 225 H HA 0.239 4.757 4.556 -0.064 0.000 0.283 225 H C 1.069 176.430 175.328 0.055 0.000 1.059 225 H CA 0.403 56.376 56.048 -0.124 0.000 1.162 225 H CB 0.704 30.174 29.762 -0.487 0.000 1.539 225 H HN 0.338 nan 8.280 nan 0.000 0.543 226 G N 1.050 109.948 108.800 0.164 0.000 2.564 226 G HA2 -0.310 3.612 3.960 -0.064 0.000 0.273 226 G HA3 -0.310 3.612 3.960 -0.064 0.000 0.273 226 G C -0.075 175.013 174.900 0.313 0.000 1.242 226 G CA 0.179 45.403 45.100 0.207 0.000 0.951 226 G HN 0.336 nan 8.290 nan 0.000 0.564 227 T N 0.719 115.483 114.554 0.351 0.000 2.799 227 T HA 0.490 4.801 4.350 -0.064 0.000 0.286 227 T C 0.210 175.171 174.700 0.435 0.000 0.973 227 T CA 0.314 62.650 62.100 0.395 0.000 1.035 227 T CB 1.099 70.134 68.868 0.278 0.000 0.932 227 T HN 0.835 nan 8.240 nan 0.000 0.469 228 H N 3.162 122.473 119.070 0.401 0.000 2.886 228 H HA 0.278 4.795 4.556 -0.065 0.000 0.329 228 H C -0.053 175.409 175.328 0.223 0.000 1.044 228 H CA 0.494 56.684 56.048 0.238 0.000 1.456 228 H CB 0.343 30.131 29.762 0.043 0.000 1.464 228 H HN 0.373 nan 8.280 nan 0.000 0.573 229 K N 4.424 124.648 120.400 -0.294 0.000 2.270 229 K HA 0.270 4.551 4.320 -0.064 0.000 0.255 229 K C -0.399 175.950 176.600 -0.418 0.000 0.936 229 K CA -1.134 55.010 56.287 -0.239 0.000 0.809 229 K CB 1.456 33.988 32.500 0.054 0.000 1.131 229 K HN 0.631 nan 8.250 nan 0.000 0.427 230 N N 1.969 120.509 118.700 -0.268 0.000 2.592 230 N HA 0.579 5.280 4.740 -0.064 0.000 0.292 230 N C -0.991 174.472 175.510 -0.079 0.000 1.260 230 N CA -0.589 52.396 53.050 -0.108 0.000 0.910 230 N CB 1.168 39.650 38.487 -0.009 0.000 1.257 230 N HN 0.576 nan 8.380 nan 0.000 0.569 231 I N -2.160 118.379 120.570 -0.052 0.000 2.934 231 I HA 0.583 4.714 4.170 -0.064 0.000 0.306 231 I C 0.008 176.090 176.117 -0.058 0.000 1.110 231 I CA -0.907 60.350 61.300 -0.072 0.000 1.019 231 I CB 2.007 40.005 38.000 -0.004 0.000 1.227 231 I HN 0.421 nan 8.210 nan 0.000 0.434 232 S N 2.275 117.940 115.700 -0.059 0.000 2.638 232 S HA 1.003 5.435 4.470 -0.064 0.000 0.298 232 S C -0.206 174.435 174.600 0.068 0.000 1.111 232 S CA 0.016 58.211 58.200 -0.010 0.000 1.027 232 S CB 1.557 64.736 63.200 -0.035 0.000 1.064 232 S HN 1.377 nan 8.310 nan 0.000 0.525 233 G N -0.121 108.749 108.800 0.117 0.000 2.561 233 G HA2 0.643 4.564 3.960 -0.064 0.000 0.310 233 G HA3 0.643 4.564 3.960 -0.064 0.000 0.310 233 G C -1.089 173.930 174.900 0.198 0.000 1.292 233 G CA -0.113 45.104 45.100 0.195 0.000 0.811 233 G HN 1.843 nan 8.290 nan 0.000 0.482 234 V N -3.130 116.937 119.914 0.255 0.000 3.049 234 V HA 0.926 5.007 4.120 -0.064 0.000 0.309 234 V C -0.945 175.324 176.094 0.291 0.000 1.148 234 V CA -1.023 61.414 62.300 0.228 0.000 0.990 234 V CB 1.407 33.344 31.823 0.189 0.000 1.039 234 V HN 0.976 nan 8.190 nan 0.000 0.430 235 V N 3.332 123.373 119.914 0.213 0.000 2.841 235 V HA 0.539 4.621 4.120 -0.064 0.000 0.310 235 V C -0.756 175.422 176.094 0.140 0.000 1.090 235 V CA -0.534 61.889 62.300 0.205 0.000 0.930 235 V CB 2.101 34.006 31.823 0.137 0.000 1.014 235 V HN 0.808 nan 8.190 nan 0.000 0.425 236 I N 3.408 124.062 120.570 0.140 0.000 2.352 236 I HA 0.423 4.555 4.170 -0.064 0.000 0.290 236 I C 0.904 177.036 176.117 0.024 0.000 1.036 236 I CA -0.089 61.250 61.300 0.066 0.000 1.336 236 I CB 1.090 39.128 38.000 0.064 0.000 1.407 236 I HN 0.782 nan 8.210 nan 0.000 0.497 237 A N 6.447 129.256 122.820 -0.017 0.000 2.483 237 A HA 0.042 4.324 4.320 -0.064 0.000 0.238 237 A C 1.585 179.124 177.584 -0.075 0.000 1.070 237 A CA -0.115 51.890 52.037 -0.052 0.000 0.770 237 A CB 0.117 19.060 19.000 -0.096 0.000 1.008 237 A HN 0.872 nan 8.150 nan 0.000 0.497 238 K N 0.281 120.603 120.400 -0.129 0.000 2.059 238 K HA -0.202 4.080 4.320 -0.064 0.000 0.212 238 K C 0.559 176.929 176.600 -0.384 0.000 1.050 238 K CA 2.002 58.118 56.287 -0.284 0.000 0.927 238 K CB -0.173 32.076 32.500 -0.419 0.000 0.714 238 K HN 0.867 nan 8.250 nan 0.000 0.447 239 H N -0.314 118.739 119.070 -0.027 0.000 2.487 239 H HA 0.086 4.650 4.556 0.014 0.000 0.290 239 H C -0.220 175.090 175.328 -0.031 0.000 1.081 239 H CA -0.095 55.938 56.048 -0.025 0.000 1.116 239 H CB 0.278 30.025 29.762 -0.025 0.000 1.560 239 H HN 0.084 nan 8.280 nan 0.000 0.548 240 S N 3.790 119.503 115.700 0.022 0.000 2.998 240 S HA -0.046 4.386 4.470 -0.064 0.000 0.348 240 S C -0.890 173.725 174.600 0.026 0.000 1.210 240 S CA -0.892 57.312 58.200 0.006 0.000 1.118 240 S CB 0.615 63.809 63.200 -0.009 0.000 0.832 240 S HN 0.305 nan 8.310 nan 0.000 0.516 241 P HA 0.025 nan 4.420 nan 0.000 0.229 241 P C -0.238 177.077 177.300 0.025 0.000 1.160 241 P CA 0.649 63.767 63.100 0.030 0.000 0.777 241 P CB 0.081 31.799 31.700 0.030 0.000 0.814 242 N N 0.376 119.089 118.700 0.023 0.000 2.735 242 N HA 0.079 4.781 4.740 -0.064 0.000 0.312 242 N C 1.039 176.562 175.510 0.022 0.000 1.843 242 N CA -0.212 52.854 53.050 0.026 0.000 0.945 242 N CB 0.967 39.475 38.487 0.035 0.000 1.299 242 N HN 0.167 nan 8.380 nan 0.000 0.489 243 K N 1.190 121.600 120.400 0.017 0.000 2.063 243 K HA -0.086 4.195 4.320 -0.064 0.000 0.208 243 K C 1.816 178.424 176.600 0.013 0.000 1.048 243 K CA 1.419 57.712 56.287 0.011 0.000 0.928 243 K CB 0.175 32.680 32.500 0.008 0.000 0.713 243 K HN 0.244 nan 8.250 nan 0.000 0.442 244 A N 1.534 124.365 122.820 0.019 0.000 1.902 244 A HA -0.188 4.093 4.320 -0.064 0.000 0.217 244 A C 1.793 179.402 177.584 0.041 0.000 1.181 244 A CA 1.814 53.864 52.037 0.023 0.000 0.623 244 A CB -0.645 18.368 19.000 0.021 0.000 0.818 244 A HN 0.384 nan 8.150 nan 0.000 0.443 245 N N 0.421 119.153 118.700 0.054 0.000 2.166 245 N HA -0.073 4.628 4.740 -0.064 0.000 0.186 245 N C 1.833 177.385 175.510 0.071 0.000 1.019 245 N CA 1.502 54.612 53.050 0.101 0.000 0.856 245 N CB -0.572 37.977 38.487 0.103 0.000 0.993 245 N HN 0.476 nan 8.380 nan 0.000 0.426 246 A N 0.538 123.370 122.820 0.020 0.000 1.898 246 A HA -0.061 4.220 4.320 -0.064 0.000 0.216 246 A C 2.473 180.032 177.584 -0.042 0.000 1.181 246 A CA 1.256 53.279 52.037 -0.023 0.000 0.620 246 A CB -0.739 18.254 19.000 -0.011 0.000 0.819 246 A HN 0.098 nan 8.150 nan 0.000 0.442 247 V N 0.139 120.041 119.914 -0.021 0.000 2.358 247 V HA -0.254 3.828 4.120 -0.064 0.000 0.246 247 V C 2.431 178.510 176.094 -0.024 0.000 1.047 247 V CA 2.257 64.531 62.300 -0.043 0.000 1.035 247 V CB -0.678 31.123 31.823 -0.036 0.000 0.658 247 V HN 0.527 nan 8.190 nan 0.000 0.452 248 K N -0.390 120.034 120.400 0.041 0.000 2.074 248 K HA -0.238 4.044 4.320 -0.064 0.000 0.209 248 K C 2.113 178.784 176.600 0.119 0.000 1.048 248 K CA 1.729 58.097 56.287 0.135 0.000 0.926 248 K CB -0.422 32.221 32.500 0.238 0.000 0.713 248 K HN 0.287 nan 8.250 nan 0.000 0.444 249 L N 1.762 122.902 121.223 -0.139 0.000 2.017 249 L HA -0.131 4.171 4.340 -0.064 0.000 0.208 249 L C 2.051 178.773 176.870 -0.246 0.000 1.073 249 L CA 1.456 55.919 54.840 -0.628 0.000 0.745 249 L CB -0.431 41.162 42.059 -0.776 0.000 0.894 249 L HN 0.259 nan 8.230 nan 0.000 0.432 250 I N -3.335 117.147 120.570 -0.146 0.000 2.439 250 I HA -0.156 3.976 4.170 -0.064 0.000 0.251 250 I C 2.051 178.123 176.117 -0.074 0.000 1.139 250 I CA 1.243 62.486 61.300 -0.096 0.000 1.438 250 I CB -0.721 37.225 38.000 -0.089 0.000 1.085 250 I HN 0.286 nan 8.210 nan 0.000 0.427 251 E N 0.700 120.865 120.200 -0.059 0.000 2.058 251 E HA -0.270 4.042 4.350 -0.064 0.000 0.194 251 E C 2.077 178.707 176.600 0.049 0.000 0.997 251 E CA 1.911 58.297 56.400 -0.024 0.000 0.801 251 E CB -0.412 29.288 29.700 -0.000 0.000 0.746 251 E HN 0.692 nan 8.360 nan 0.000 0.450 252 Y N 1.353 121.647 120.300 -0.010 0.000 2.145 252 Y HA -0.208 4.302 4.550 -0.067 0.000 0.286 252 Y C 1.945 177.842 175.900 -0.005 0.000 1.145 252 Y CA 1.410 59.535 58.100 0.041 0.000 1.148 252 Y CB -0.113 38.452 38.460 0.174 0.000 0.981 252 Y HN -0.052 nan 8.280 nan 0.000 0.507 253 L N 0.033 121.239 121.223 -0.028 0.000 2.201 253 L HA -0.176 4.125 4.340 -0.064 0.000 0.212 253 L C 2.568 179.393 176.870 -0.074 0.000 1.105 253 L CA 1.430 56.206 54.840 -0.107 0.000 0.775 253 L CB -0.707 41.312 42.059 -0.065 0.000 0.913 253 L HN 0.397 nan 8.230 nan 0.000 0.440 254 S N -0.880 114.791 115.700 -0.048 0.000 2.522 254 S HA 0.069 4.500 4.470 -0.064 0.000 0.227 254 S C 1.025 175.601 174.600 -0.040 0.000 0.986 254 S CA 0.165 58.356 58.200 -0.015 0.000 0.929 254 S CB -0.275 62.918 63.200 -0.011 0.000 0.769 254 S HN 0.298 nan 8.310 nan 0.000 0.529 255 G N 1.214 109.952 108.800 -0.103 0.000 2.705 255 G HA2 0.464 4.386 3.960 -0.064 0.000 0.299 255 G HA3 0.464 4.386 3.960 -0.064 0.000 0.299 255 G C 0.420 175.240 174.900 -0.133 0.000 1.315 255 G CA -0.225 44.815 45.100 -0.100 0.000 1.045 255 G HN 0.348 nan 8.290 nan 0.000 0.517 256 E N -0.496 119.647 120.200 -0.095 0.000 2.347 256 E HA -0.077 4.235 4.350 -0.064 0.000 0.196 256 E C 1.494 178.033 176.600 -0.102 0.000 1.008 256 E CA 0.768 57.123 56.400 -0.076 0.000 0.852 256 E CB -0.040 29.636 29.700 -0.040 0.000 0.783 256 E HN 0.478 nan 8.360 nan 0.000 0.505 257 K N 0.248 120.545 120.400 -0.173 0.000 2.366 257 K HA 0.069 4.351 4.320 -0.064 0.000 0.198 257 K C 1.627 178.080 176.600 -0.244 0.000 1.044 257 K CA 0.962 57.144 56.287 -0.175 0.000 0.973 257 K CB 0.300 32.724 32.500 -0.128 0.000 0.767 257 K HN 0.219 nan 8.250 nan 0.000 0.475 258 A N -0.322 122.294 122.820 -0.341 0.000 2.242 258 A HA 0.075 4.357 4.320 -0.064 0.000 0.205 258 A C 1.759 179.298 177.584 -0.075 0.000 1.353 258 A CA -0.247 51.641 52.037 -0.249 0.000 1.005 258 A CB 0.292 19.023 19.000 -0.449 0.000 1.127 258 A HN -0.030 nan 8.150 nan 0.000 0.498 259 Q N 0.315 120.073 119.800 -0.069 0.000 2.050 259 Q HA -0.131 4.170 4.340 -0.064 0.000 0.202 259 Q C 2.123 178.130 176.000 0.012 0.000 0.980 259 Q CA 1.908 57.713 55.803 0.004 0.000 0.840 259 Q CB -0.637 28.093 28.738 -0.014 0.000 0.898 259 Q HN 0.608 nan 8.270 nan 0.000 0.424 260 G N 1.106 109.898 108.800 -0.014 0.000 2.418 260 G HA2 -0.243 3.678 3.960 -0.064 0.000 0.217 260 G HA3 -0.243 3.678 3.960 -0.064 0.000 0.217 260 G C 1.484 176.375 174.900 -0.016 0.000 1.158 260 G CA 0.870 45.958 45.100 -0.021 0.000 0.771 260 G HN 0.316 nan 8.290 nan 0.000 0.545 261 L N -0.684 120.541 121.223 0.004 0.000 2.017 261 L HA 0.005 4.307 4.340 -0.064 0.000 0.208 261 L C 2.450 179.356 176.870 0.061 0.000 1.073 261 L CA 1.613 56.463 54.840 0.016 0.000 0.745 261 L CB -0.872 41.200 42.059 0.022 0.000 0.894 261 L HN 0.280 nan 8.230 nan 0.000 0.432 262 Y N 0.590 120.842 120.300 -0.080 0.000 2.145 262 Y HA -0.166 4.344 4.550 -0.067 0.000 0.286 262 Y C 2.446 178.280 175.900 -0.110 0.000 1.145 262 Y CA 1.435 59.482 58.100 -0.089 0.000 1.148 262 Y CB -1.035 37.381 38.460 -0.074 0.000 0.981 262 Y HN 0.277 nan 8.280 nan 0.000 0.507 263 A N 0.098 122.842 122.820 -0.127 0.000 1.902 263 A HA -0.247 4.034 4.320 -0.064 0.000 0.217 263 A C 2.301 179.760 177.584 -0.208 0.000 1.181 263 A CA 1.885 53.776 52.037 -0.244 0.000 0.623 263 A CB -0.971 17.930 19.000 -0.165 0.000 0.818 263 A HN 0.627 nan 8.150 nan 0.000 0.443 264 E N -0.073 120.040 120.200 -0.145 0.000 2.058 264 E HA -0.186 4.125 4.350 -0.064 0.000 0.194 264 E C 1.865 178.322 176.600 -0.239 0.000 0.997 264 E CA 1.265 57.566 56.400 -0.164 0.000 0.801 264 E CB -0.283 29.353 29.700 -0.106 0.000 0.746 264 E HN 0.603 nan 8.360 nan 0.000 0.450 265 L N 0.817 121.934 121.223 -0.176 0.000 2.187 265 L HA -0.161 4.140 4.340 -0.064 0.000 0.213 265 L C 1.781 178.469 176.870 -0.303 0.000 1.100 265 L CA 0.906 55.626 54.840 -0.200 0.000 0.765 265 L CB -0.233 41.769 42.059 -0.095 0.000 0.904 265 L HN 0.222 nan 8.230 nan 0.000 0.437 266 N N -1.830 116.693 118.700 -0.294 0.000 2.203 266 N HA -0.001 4.701 4.740 -0.064 0.000 0.207 266 N C -0.269 175.148 175.510 -0.155 0.000 1.130 266 N CA 0.001 52.883 53.050 -0.280 0.000 0.861 266 N CB 0.374 38.651 38.487 -0.350 0.000 1.005 266 N HN 0.283 nan 8.380 nan 0.000 0.507 267 H N 0.128 119.149 119.070 -0.081 0.000 2.776 267 H HA -0.142 4.376 4.556 -0.064 0.000 0.300 267 H C -0.104 175.188 175.328 -0.059 0.000 1.161 267 H CA 0.935 56.973 56.048 -0.017 0.000 1.147 267 H CB -1.535 28.363 29.762 0.227 0.000 1.366 267 H HN 0.513 nan 8.280 nan 0.000 0.397 268 E N -0.940 119.180 120.200 -0.133 0.000 2.405 268 E HA 0.507 4.819 4.350 -0.064 0.000 0.249 268 E C -0.304 176.070 176.600 -0.377 0.000 1.028 268 E CA -0.864 55.414 56.400 -0.203 0.000 0.897 268 E CB 1.046 30.612 29.700 -0.224 0.000 1.262 268 E HN 0.103 nan 8.360 nan 0.000 0.442 269 Y N 0.485 120.773 120.300 -0.020 0.000 2.361 269 Y HA 0.279 4.790 4.550 -0.066 0.000 0.332 269 Y C -2.023 173.812 175.900 -0.109 0.000 1.101 269 Y CA -2.613 55.463 58.100 -0.041 0.000 1.137 269 Y CB 0.776 39.235 38.460 -0.002 0.000 1.207 269 Y HN 0.272 nan 8.280 nan 0.000 0.463 270 P HA -0.049 nan 4.420 nan 0.000 0.269 270 P C 0.819 178.121 177.300 0.003 0.000 1.209 270 P CA 0.005 63.106 63.100 0.002 0.000 0.776 270 P CB 1.041 32.747 31.700 0.009 0.000 0.876 271 V N 0.139 120.046 119.914 -0.013 0.000 2.719 271 V HA -0.020 4.061 4.120 -0.064 0.000 0.252 271 V C 0.992 177.144 176.094 0.097 0.000 1.065 271 V CA 1.055 63.370 62.300 0.024 0.000 1.086 271 V CB -1.177 30.690 31.823 0.074 0.000 0.700 271 V HN 0.377 nan 8.190 nan 0.000 0.467 272 K N 2.080 122.517 120.400 0.061 0.000 2.349 272 K HA 0.132 4.414 4.320 -0.064 0.000 0.288 272 K C 0.078 176.701 176.600 0.039 0.000 1.058 272 K CA -0.198 56.120 56.287 0.052 0.000 0.953 272 K CB 0.379 32.895 32.500 0.025 0.000 0.997 272 K HN 0.526 nan 8.250 nan 0.000 0.477 273 E N 2.216 122.441 120.200 0.041 0.000 2.414 273 E HA -0.011 4.300 4.350 -0.064 0.000 0.263 273 E C 0.794 177.397 176.600 0.006 0.000 1.000 273 E CA 1.015 57.428 56.400 0.021 0.000 0.914 273 E CB 0.759 30.470 29.700 0.018 0.000 0.948 273 E HN 1.009 nan 8.360 nan 0.000 0.444 274 G N 2.777 111.574 108.800 -0.004 0.000 2.217 274 G HA2 -0.225 3.696 3.960 -0.064 0.000 0.246 274 G HA3 -0.225 3.696 3.960 -0.064 0.000 0.246 274 G C 0.272 175.167 174.900 -0.009 0.000 0.990 274 G CA -0.289 44.806 45.100 -0.009 0.000 0.627 274 G HN 0.439 nan 8.290 nan 0.000 0.522 275 I N 1.944 122.511 120.570 -0.005 0.000 2.371 275 I HA 0.366 4.497 4.170 -0.064 0.000 0.290 275 I C 0.394 176.508 176.117 -0.005 0.000 1.028 275 I CA -0.979 60.317 61.300 -0.007 0.000 1.345 275 I CB 1.073 39.069 38.000 -0.006 0.000 1.407 275 I HN 0.062 nan 8.210 nan 0.000 0.501 276 E N 7.314 127.507 120.200 -0.012 0.000 2.354 276 E HA 0.307 4.619 4.350 -0.064 0.000 0.269 276 E C -2.093 174.498 176.600 -0.015 0.000 1.036 276 E CA -1.552 54.840 56.400 -0.012 0.000 0.876 276 E CB 0.508 30.196 29.700 -0.020 0.000 1.009 276 E HN 0.310 nan 8.360 nan 0.000 0.416 277 P HA -0.019 nan 4.420 nan 0.000 0.273 277 P C -0.163 177.084 177.300 -0.088 0.000 1.250 277 P CA -0.272 62.797 63.100 -0.051 0.000 0.793 277 P CB 0.371 32.060 31.700 -0.019 0.000 1.011 278 S N -0.159 115.460 115.700 -0.135 0.000 2.580 278 S HA 0.216 4.647 4.470 -0.064 0.000 0.266 278 S C 1.473 175.992 174.600 -0.136 0.000 1.354 278 S CA 0.072 58.199 58.200 -0.121 0.000 1.008 278 S CB -0.029 63.094 63.200 -0.127 0.000 0.898 278 S HN 0.524 nan 8.310 nan 0.000 0.555 279 A N 1.565 124.326 122.820 -0.098 0.000 1.908 279 A HA -0.099 4.183 4.320 -0.064 0.000 0.218 279 A C 2.051 179.543 177.584 -0.153 0.000 1.181 279 A CA 1.682 53.665 52.037 -0.090 0.000 0.627 279 A CB -1.044 17.927 19.000 -0.048 0.000 0.818 279 A HN 0.984 nan 8.150 nan 0.000 0.445 280 I N -0.697 119.761 120.570 -0.187 0.000 2.202 280 I HA -0.178 3.954 4.170 -0.064 0.000 0.242 280 I C 2.183 177.788 176.117 -0.852 0.000 1.091 280 I CA 1.456 62.572 61.300 -0.307 0.000 1.368 280 I CB -0.010 37.911 38.000 -0.130 0.000 1.058 280 I HN 0.144 nan 8.210 nan 0.000 0.410 281 V N 1.216 120.613 119.914 -0.861 0.000 2.307 281 V HA -0.273 3.808 4.120 -0.064 0.000 0.245 281 V C 2.470 178.240 176.094 -0.539 0.000 1.045 281 V CA 1.994 63.588 62.300 -1.177 0.000 1.024 281 V CB -0.814 30.584 31.823 -0.709 0.000 0.651 281 V HN 0.383 nan 8.190 nan 0.000 0.449 282 K N 0.278 120.522 120.400 -0.260 0.000 2.103 282 K HA -0.154 4.127 4.320 -0.064 0.000 0.207 282 K C 2.169 178.762 176.600 -0.012 0.000 1.048 282 K CA 1.504 57.755 56.287 -0.060 0.000 0.930 282 K CB -0.648 31.822 32.500 -0.050 0.000 0.716 282 K HN 0.574 nan 8.250 nan 0.000 0.444 283 G N 0.450 109.193 108.800 -0.096 0.000 2.470 283 G HA2 -0.192 3.729 3.960 -0.064 0.000 0.220 283 G HA3 -0.192 3.729 3.960 -0.064 0.000 0.220 283 G C 0.794 175.842 174.900 0.246 0.000 1.121 283 G CA 0.217 45.341 45.100 0.041 0.000 0.766 283 G HN 0.279 nan 8.290 nan 0.000 0.553 284 W N 0.635 122.076 121.300 0.235 0.000 2.519 284 W HA 0.361 4.981 4.660 -0.066 0.000 0.266 284 W C 1.301 178.052 176.519 0.387 0.000 1.253 284 W CA 0.499 58.023 57.345 0.298 0.000 1.274 284 W CB -0.824 28.867 29.460 0.384 0.000 1.114 284 W HN 0.417 nan 8.180 nan 0.000 0.596 285 G N -0.599 108.492 108.800 0.485 0.000 2.362 285 G HA2 0.129 4.051 3.960 -0.064 0.000 0.656 285 G HA3 0.129 4.051 3.960 -0.064 0.000 0.656 285 G C -0.439 174.565 174.900 0.174 0.000 1.376 285 G CA -0.645 44.643 45.100 0.314 0.000 0.971 285 G HN 0.058 nan 8.290 nan 0.000 0.636 286 T N -1.563 113.044 114.554 0.090 0.000 2.943 286 T HA 0.951 5.262 4.350 -0.064 0.000 0.284 286 T C -0.167 174.541 174.700 0.012 0.000 1.015 286 T CA 0.162 62.229 62.100 -0.056 0.000 1.042 286 T CB 1.810 70.620 68.868 -0.096 0.000 1.055 286 T HN 2.023 nan 8.240 nan 0.000 0.500 287 F N -2.182 117.613 119.950 -0.258 0.000 2.773 287 F HA 0.655 5.143 4.527 -0.065 0.000 0.314 287 F C -1.110 174.604 175.800 -0.142 0.000 1.160 287 F CA -1.568 56.313 58.000 -0.198 0.000 0.920 287 F CB 1.540 40.355 39.000 -0.310 0.000 1.323 287 F HN 0.745 nan 8.300 nan 0.000 0.457 288 K N 1.850 122.310 120.400 0.101 0.000 2.248 288 K HA 0.577 4.858 4.320 -0.064 0.000 0.281 288 K C -0.905 175.807 176.600 0.187 0.000 1.054 288 K CA -0.297 56.010 56.287 0.034 0.000 0.903 288 K CB 1.065 33.600 32.500 0.058 0.000 1.077 288 K HN 0.763 nan 8.250 nan 0.000 0.474 289 S N 3.058 118.792 115.700 0.057 0.000 2.562 289 S HA 0.028 4.459 4.470 -0.064 0.000 0.275 289 S C -0.503 174.203 174.600 0.176 0.000 1.281 289 S CA -0.748 57.567 58.200 0.191 0.000 1.045 289 S CB 1.093 64.365 63.200 0.120 0.000 0.962 289 S HN 0.675 nan 8.310 nan 0.000 0.503 290 D N 1.663 122.207 120.400 0.240 0.000 2.488 290 D HA -0.005 4.596 4.640 -0.064 0.000 0.238 290 D C 1.254 177.647 176.300 0.156 0.000 1.138 290 D CA 0.344 54.481 54.000 0.227 0.000 0.873 290 D CB 0.834 41.822 40.800 0.312 0.000 1.183 290 D HN 0.612 nan 8.370 nan 0.000 0.458 291 T N 1.436 116.058 114.554 0.113 0.000 3.107 291 T HA 0.092 4.403 4.350 -0.064 0.000 0.249 291 T C 1.460 176.163 174.700 0.004 0.000 1.096 291 T CA -0.519 61.594 62.100 0.021 0.000 1.012 291 T CB -0.216 68.662 68.868 0.016 0.000 0.977 291 T HN 0.444 nan 8.240 nan 0.000 0.527 292 I N 2.111 122.733 120.570 0.088 0.000 2.815 292 I HA 0.056 4.187 4.170 -0.064 0.000 0.291 292 I C 0.120 176.229 176.117 -0.012 0.000 1.209 292 I CA -0.272 61.056 61.300 0.047 0.000 1.431 292 I CB 0.526 38.551 38.000 0.043 0.000 1.351 292 I HN 0.119 nan 8.210 nan 0.000 0.585 293 K N 7.269 127.654 120.400 -0.025 0.000 2.350 293 K HA 0.082 4.363 4.320 -0.064 0.000 0.279 293 K C 0.822 177.469 176.600 0.079 0.000 1.027 293 K CA -0.641 55.641 56.287 -0.009 0.000 0.969 293 K CB 0.947 33.443 32.500 -0.008 0.000 0.954 293 K HN 0.611 nan 8.250 nan 0.000 0.474 294 L N 3.115 124.446 121.223 0.179 0.000 2.191 294 L HA -0.187 4.115 4.340 -0.064 0.000 0.212 294 L C 2.324 179.330 176.870 0.227 0.000 1.103 294 L CA 1.840 56.824 54.840 0.240 0.000 0.769 294 L CB -0.798 41.474 42.059 0.355 0.000 0.908 294 L HN 0.782 nan 8.230 nan 0.000 0.438 295 E N -0.955 119.435 120.200 0.316 0.000 2.204 295 E HA -0.217 4.094 4.350 -0.064 0.000 0.194 295 E C 1.084 177.755 176.600 0.119 0.000 0.989 295 E CA 1.126 57.688 56.400 0.270 0.000 0.824 295 E CB -0.117 29.740 29.700 0.262 0.000 0.756 295 E HN 0.413 nan 8.360 nan 0.000 0.477 296 D N 1.047 121.490 120.400 0.072 0.000 2.234 296 D HA 0.003 4.604 4.640 -0.064 0.000 0.205 296 D C 2.098 178.405 176.300 0.011 0.000 0.962 296 D CA 0.576 54.587 54.000 0.018 0.000 0.855 296 D CB 0.001 40.786 40.800 -0.026 0.000 0.951 296 D HN 0.305 nan 8.370 nan 0.000 0.500 297 I N 1.469 122.062 120.570 0.038 0.000 2.179 297 I HA -0.258 3.874 4.170 -0.064 0.000 0.242 297 I C 2.550 178.724 176.117 0.095 0.000 1.088 297 I CA 1.006 62.342 61.300 0.060 0.000 1.357 297 I CB -0.200 37.869 38.000 0.115 0.000 1.051 297 I HN -0.087 nan 8.210 nan 0.000 0.409 298 A N 0.736 123.597 122.820 0.067 0.000 1.908 298 A HA -0.297 3.985 4.320 -0.064 0.000 0.218 298 A C 2.392 180.017 177.584 0.069 0.000 1.181 298 A CA 2.124 54.181 52.037 0.033 0.000 0.627 298 A CB -0.630 18.349 19.000 -0.036 0.000 0.818 298 A HN 0.404 nan 8.150 nan 0.000 0.445 299 K N -0.531 119.903 120.400 0.057 0.000 2.103 299 K HA -0.164 4.117 4.320 -0.064 0.000 0.207 299 K C 0.874 177.505 176.600 0.052 0.000 1.048 299 K CA 1.646 57.961 56.287 0.046 0.000 0.930 299 K CB -0.172 32.344 32.500 0.028 0.000 0.716 299 K HN 0.454 nan 8.250 nan 0.000 0.444 300 N N -0.251 118.481 118.700 0.053 0.000 2.280 300 N HA -0.059 4.642 4.740 -0.064 0.000 0.192 300 N C 0.964 176.514 175.510 0.066 0.000 1.109 300 N CA 0.134 53.206 53.050 0.037 0.000 0.855 300 N CB 0.099 38.581 38.487 -0.008 0.000 0.974 300 N HN 0.257 nan 8.380 nan 0.000 0.482 301 Y N 2.208 122.498 120.300 -0.017 0.000 2.128 301 Y HA -0.260 4.257 4.550 -0.056 0.000 0.284 301 Y C 2.534 178.431 175.900 -0.005 0.000 1.154 301 Y CA 1.858 59.948 58.100 -0.016 0.000 1.149 301 Y CB 0.156 38.598 38.460 -0.030 0.000 0.976 301 Y HN -0.020 nan 8.280 nan 0.000 0.505 302 E N 0.382 120.693 120.200 0.185 0.000 2.077 302 E HA -0.202 4.110 4.350 -0.064 0.000 0.193 302 E C 2.174 178.787 176.600 0.021 0.000 0.989 302 E CA 1.548 58.010 56.400 0.102 0.000 0.800 302 E CB -0.595 29.161 29.700 0.093 0.000 0.746 302 E HN 0.474 nan 8.360 nan 0.000 0.452 303 A N 0.614 123.443 122.820 0.016 0.000 1.933 303 A HA -0.027 4.254 4.320 -0.064 0.000 0.218 303 A C 2.417 179.989 177.584 -0.021 0.000 1.175 303 A CA 2.060 54.097 52.037 -0.000 0.000 0.628 303 A CB -0.923 18.080 19.000 0.004 0.000 0.814 303 A HN 0.389 nan 8.150 nan 0.000 0.444 304 A N -0.310 122.480 122.820 -0.050 0.000 1.898 304 A HA 0.020 4.301 4.320 -0.064 0.000 0.216 304 A C 2.148 179.688 177.584 -0.074 0.000 1.181 304 A CA 1.318 53.323 52.037 -0.053 0.000 0.620 304 A CB -0.587 18.361 19.000 -0.086 0.000 0.819 304 A HN 0.452 nan 8.150 nan 0.000 0.442 305 L N -0.478 120.659 121.223 -0.144 0.000 2.043 305 L HA -0.252 4.049 4.340 -0.064 0.000 0.212 305 L C 2.678 179.530 176.870 -0.032 0.000 1.075 305 L CA 2.091 56.873 54.840 -0.097 0.000 0.752 305 L CB -0.374 41.640 42.059 -0.075 0.000 0.891 305 L HN 0.495 nan 8.230 nan 0.000 0.432 306 K N 0.375 120.763 120.400 -0.020 0.000 2.057 306 K HA -0.183 4.099 4.320 -0.064 0.000 0.207 306 K C 2.131 178.727 176.600 -0.008 0.000 1.049 306 K CA 1.248 57.532 56.287 -0.005 0.000 0.931 306 K CB -0.033 32.468 32.500 0.001 0.000 0.714 306 K HN 0.257 nan 8.250 nan 0.000 0.440 307 L N 0.505 121.716 121.223 -0.020 0.000 2.093 307 L HA -0.149 4.152 4.340 -0.064 0.000 0.208 307 L C 2.330 179.178 176.870 -0.037 0.000 1.085 307 L CA 0.663 55.485 54.840 -0.031 0.000 0.755 307 L CB -0.239 41.791 42.059 -0.048 0.000 0.904 307 L HN 0.054 nan 8.230 nan 0.000 0.435 308 V N -0.223 119.669 119.914 -0.037 0.000 2.343 308 V HA -0.292 3.790 4.120 -0.064 0.000 0.247 308 V C 2.062 178.185 176.094 0.048 0.000 1.051 308 V CA 1.848 64.140 62.300 -0.014 0.000 1.036 308 V CB -0.462 31.361 31.823 -0.000 0.000 0.654 308 V HN 0.432 nan 8.190 nan 0.000 0.451 309 D N -0.382 120.036 120.400 0.030 0.000 2.117 309 D HA -0.128 4.473 4.640 -0.064 0.000 0.198 309 D C 2.244 178.561 176.300 0.029 0.000 0.982 309 D CA 1.009 55.031 54.000 0.036 0.000 0.828 309 D CB -0.128 40.687 40.800 0.025 0.000 0.967 309 D HN 0.520 nan 8.370 nan 0.000 0.464 310 E N 0.143 120.352 120.200 0.016 0.000 2.085 310 E HA -0.137 4.174 4.350 -0.064 0.000 0.194 310 E C 2.080 178.687 176.600 0.012 0.000 0.994 310 E CA 1.194 57.600 56.400 0.009 0.000 0.801 310 E CB 0.147 29.848 29.700 0.000 0.000 0.743 310 E HN 0.241 nan 8.360 nan 0.000 0.453 311 V N -1.555 118.372 119.914 0.021 0.000 3.623 311 V HA 0.100 4.182 4.120 -0.064 0.000 0.271 311 V C 0.043 176.162 176.094 0.041 0.000 1.248 311 V CA -0.004 62.311 62.300 0.025 0.000 1.156 311 V CB -0.538 31.304 31.823 0.031 0.000 0.870 311 V HN 0.114 nan 8.190 nan 0.000 0.453 312 K N -0.255 120.180 120.400 0.057 0.000 3.451 312 K HA -0.266 4.016 4.320 -0.064 0.000 0.273 312 K C 0.232 176.882 176.600 0.084 0.000 0.944 312 K CA 0.903 57.227 56.287 0.062 0.000 0.734 312 K CB -2.477 30.037 32.500 0.023 0.000 1.437 312 K HN 0.608 nan 8.250 nan 0.000 0.454 313 F N 0.957 120.901 119.950 -0.011 0.000 2.161 313 F HA -0.226 4.263 4.527 -0.063 0.000 0.300 313 F C 1.596 177.418 175.800 0.036 0.000 1.089 313 F CA 1.905 59.901 58.000 -0.007 0.000 1.282 313 F CB 0.243 39.237 39.000 -0.010 0.000 1.010 313 F HN 0.258 nan 8.300 nan 0.000 0.485 314 D N -0.379 120.118 120.400 0.161 0.000 2.349 314 D HA -0.064 4.537 4.640 -0.064 0.000 0.215 314 D C 0.301 176.634 176.300 0.055 0.000 1.016 314 D CA 0.434 54.490 54.000 0.095 0.000 0.870 314 D CB -0.551 40.331 40.800 0.136 0.000 0.917 314 D HN 0.338 nan 8.370 nan 0.000 0.524 315 D N 0.051 120.477 120.400 0.043 0.000 2.343 315 D HA 0.033 4.634 4.640 -0.064 0.000 0.255 315 D C -0.596 175.750 176.300 0.076 0.000 1.187 315 D CA -0.035 53.995 54.000 0.051 0.000 0.875 315 D CB 0.581 41.393 40.800 0.019 0.000 1.136 315 D HN -0.148 nan 8.370 nan 0.000 0.469 316 F N 0.000 119.906 119.950 -0.074 0.000 2.286 316 F HA 0.000 4.488 4.527 -0.065 0.000 0.279 316 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 316 F CB 0.000 38.954 39.000 -0.076 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574