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 2hik_1_N DATA FIRST_RESID 2 DATA SEQUENCE KVVYDDVRVL KDIIQALARL VDEAVLKFKQ DSVELVALDR AHISLISVNL DATA SEQUENCE PREXFKEYDV NDEFKFGFNT QYLXKILKVA KRKEAIEIAS ESPDSVIINI DATA SEQUENCE IGSTNREFNV RNLEVSEQEI PEINLQFDIS ATISSDGFKS AISEVSTVTD DATA SEQUENCE NVVVEGHEDR ILIKAEGESE VEVEFSKDTG GLQDLEFSKE SKNSYSAEYL DATA SEQUENCE DDVLSLTKLS DYVKISFGNQ KPLQLFFNXE GGGKVTYLLA PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.352 176.600 -0.413 0.000 0.988 2 K CA 0.000 56.049 56.287 -0.396 0.000 0.838 2 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 3 V N 0.501 120.131 119.914 -0.474 0.000 2.667 3 V HA 0.856 4.975 4.120 -0.002 0.000 0.308 3 V C -0.823 175.270 176.094 -0.002 0.000 1.048 3 V CA -0.585 61.516 62.300 -0.332 0.000 0.928 3 V CB 1.866 33.311 31.823 -0.629 0.000 1.004 3 V HN 0.328 nan 8.190 nan 0.000 0.444 4 V N 4.784 124.833 119.914 0.226 0.000 2.482 4 V HA 0.399 4.518 4.120 -0.002 0.000 0.295 4 V C -1.259 175.110 176.094 0.458 0.000 1.026 4 V CA -0.424 62.038 62.300 0.270 0.000 0.856 4 V CB 1.407 33.314 31.823 0.140 0.000 1.001 4 V HN 0.928 nan 8.190 nan 0.000 0.424 5 Y N 4.452 124.874 120.300 0.203 0.000 2.328 5 Y HA 0.473 5.022 4.550 -0.001 0.000 0.337 5 Y C 0.837 176.710 175.900 -0.045 0.000 0.966 5 Y CA -1.932 56.136 58.100 -0.052 0.000 1.136 5 Y CB 1.725 40.021 38.460 -0.274 0.000 1.170 5 Y HN 0.891 nan 8.280 nan 0.000 0.470 6 D N 0.895 121.248 120.400 -0.079 0.000 2.328 6 D HA 0.006 4.645 4.640 -0.002 0.000 0.226 6 D C -0.585 175.501 176.300 -0.358 0.000 1.066 6 D CA 0.393 54.293 54.000 -0.166 0.000 0.861 6 D CB 0.063 40.831 40.800 -0.053 0.000 0.912 6 D HN 0.290 nan 8.370 nan 0.000 0.521 7 D N -0.083 119.827 120.400 -0.816 0.000 2.408 7 D HA 0.056 4.695 4.640 -0.002 0.000 0.261 7 D C 0.682 176.534 176.300 -0.747 0.000 1.190 7 D CA -0.629 52.942 54.000 -0.715 0.000 0.910 7 D CB 1.393 41.821 40.800 -0.620 0.000 1.097 7 D HN -0.118 nan 8.370 nan 0.000 0.522 8 V N 4.378 124.064 119.914 -0.380 0.000 2.759 8 V HA -0.128 3.991 4.120 -0.002 0.000 0.256 8 V C 2.048 178.048 176.094 -0.157 0.000 1.080 8 V CA 1.671 63.843 62.300 -0.214 0.000 1.101 8 V CB -0.193 31.560 31.823 -0.118 0.000 0.698 8 V HN 0.426 nan 8.190 nan 0.000 0.477 9 R N -0.884 119.515 120.500 -0.169 0.000 2.075 9 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 9 R C 2.187 178.431 176.300 -0.094 0.000 1.126 9 R CA 1.570 57.600 56.100 -0.116 0.000 0.963 9 R CB -0.555 29.680 30.300 -0.108 0.000 0.858 9 R HN 0.447 nan 8.270 nan 0.000 0.435 10 V N 1.387 121.243 119.914 -0.098 0.000 2.255 10 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 10 V C 2.224 178.327 176.094 0.016 0.000 1.051 10 V CA 1.833 64.122 62.300 -0.018 0.000 1.018 10 V CB -0.386 31.488 31.823 0.086 0.000 0.641 10 V HN 0.321 nan 8.190 nan 0.000 0.445 11 L N -0.521 120.736 121.223 0.057 0.000 2.201 11 L HA -0.185 4.153 4.340 -0.002 0.000 0.212 11 L C 2.541 179.402 176.870 -0.015 0.000 1.105 11 L CA 1.726 56.604 54.840 0.065 0.000 0.775 11 L CB -0.267 41.871 42.059 0.132 0.000 0.913 11 L HN 0.303 nan 8.230 nan 0.000 0.440 12 K N -0.406 119.966 120.400 -0.047 0.000 2.057 12 K HA -0.179 4.139 4.320 -0.002 0.000 0.206 12 K C 1.642 178.199 176.600 -0.071 0.000 1.050 12 K CA 1.627 57.873 56.287 -0.069 0.000 0.935 12 K CB 0.042 32.496 32.500 -0.077 0.000 0.715 12 K HN 0.271 nan 8.250 nan 0.000 0.439 13 D N 0.741 121.095 120.400 -0.077 0.000 2.144 13 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 13 D C 1.921 178.154 176.300 -0.112 0.000 0.984 13 D CA 1.075 55.014 54.000 -0.101 0.000 0.834 13 D CB -0.070 40.659 40.800 -0.119 0.000 0.955 13 D HN 0.278 nan 8.370 nan 0.000 0.465 14 I N 0.966 121.484 120.570 -0.088 0.000 2.090 14 I HA -0.240 3.929 4.170 -0.002 0.000 0.236 14 I C 2.214 178.303 176.117 -0.047 0.000 1.064 14 I CA 0.685 61.940 61.300 -0.075 0.000 1.324 14 I CB -0.112 37.868 38.000 -0.033 0.000 1.044 14 I HN -0.043 nan 8.210 nan 0.000 0.399 15 I N 0.454 121.008 120.570 -0.027 0.000 2.454 15 I HA -0.286 3.883 4.170 -0.002 0.000 0.254 15 I C 2.489 178.597 176.117 -0.015 0.000 1.156 15 I CA 1.427 62.726 61.300 -0.000 0.000 1.433 15 I CB -1.434 36.541 38.000 -0.041 0.000 1.082 15 I HN 0.473 nan 8.210 nan 0.000 0.432 16 Q N 0.823 120.594 119.800 -0.048 0.000 2.061 16 Q HA -0.207 4.131 4.340 -0.002 0.000 0.204 16 Q C 2.331 178.297 176.000 -0.057 0.000 0.984 16 Q CA 2.284 58.055 55.803 -0.054 0.000 0.846 16 Q CB 0.122 28.818 28.738 -0.069 0.000 0.902 16 Q HN 0.519 nan 8.270 nan 0.000 0.421 17 A N 0.950 123.722 122.820 -0.081 0.000 1.854 17 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 17 A C 2.064 179.611 177.584 -0.062 0.000 1.192 17 A CA 0.865 52.840 52.037 -0.103 0.000 0.611 17 A CB -0.900 17.998 19.000 -0.169 0.000 0.832 17 A HN 0.500 nan 8.150 nan 0.000 0.442 18 L N -0.447 120.759 121.223 -0.028 0.000 2.021 18 L HA -0.285 4.054 4.340 -0.002 0.000 0.215 18 L C 2.759 179.647 176.870 0.031 0.000 1.074 18 L CA 1.902 56.754 54.840 0.021 0.000 0.760 18 L CB -0.476 41.627 42.059 0.074 0.000 0.889 18 L HN 0.450 nan 8.230 nan 0.000 0.433 19 A N -0.709 122.131 122.820 0.033 0.000 2.121 19 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 19 A C 2.129 179.719 177.584 0.010 0.000 1.154 19 A CA 0.924 52.981 52.037 0.034 0.000 0.679 19 A CB -0.364 18.658 19.000 0.037 0.000 0.795 19 A HN 0.477 nan 8.150 nan 0.000 0.458 20 R N -1.081 119.415 120.500 -0.005 0.000 2.254 20 R HA 0.167 4.506 4.340 -0.002 0.000 0.195 20 R C 1.159 177.463 176.300 0.007 0.000 0.957 20 R CA 0.080 56.170 56.100 -0.016 0.000 1.024 20 R CB -0.014 30.262 30.300 -0.039 0.000 0.952 20 R HN 0.319 nan 8.270 nan 0.000 0.484 21 L N -0.212 121.034 121.223 0.038 0.000 2.130 21 L HA 0.164 4.503 4.340 -0.002 0.000 0.200 21 L C 0.914 177.827 176.870 0.072 0.000 1.075 21 L CA 1.085 55.989 54.840 0.108 0.000 0.768 21 L CB -0.377 41.761 42.059 0.133 0.000 0.933 21 L HN -0.105 nan 8.230 nan 0.000 0.451 22 V N -1.252 118.679 119.914 0.029 0.000 3.078 22 V HA 0.298 4.417 4.120 -0.002 0.000 0.311 22 V C 0.280 176.362 176.094 -0.020 0.000 1.138 22 V CA -0.542 61.754 62.300 -0.006 0.000 1.007 22 V CB 2.211 34.016 31.823 -0.029 0.000 1.045 22 V HN 0.142 nan 8.190 nan 0.000 0.432 23 D N 1.767 122.147 120.400 -0.033 0.000 2.123 23 D HA 0.068 4.707 4.640 -0.002 0.000 0.200 23 D C 0.254 176.517 176.300 -0.061 0.000 0.976 23 D CA 1.375 55.357 54.000 -0.029 0.000 0.831 23 D CB 0.321 41.105 40.800 -0.027 0.000 0.974 23 D HN 0.726 nan 8.370 nan 0.000 0.469 24 E N -0.795 119.333 120.200 -0.121 0.000 2.317 24 E HA 0.727 5.076 4.350 -0.002 0.000 0.270 24 E C -1.039 175.353 176.600 -0.346 0.000 0.885 24 E CA -0.850 55.406 56.400 -0.240 0.000 0.760 24 E CB 2.842 32.427 29.700 -0.192 0.000 1.227 24 E HN 0.036 nan 8.360 nan 0.000 0.434 25 A N 1.184 123.589 122.820 -0.691 0.000 2.564 25 A HA 0.760 5.079 4.320 -0.002 0.000 0.288 25 A C -1.616 175.465 177.584 -0.838 0.000 1.164 25 A CA -0.672 50.975 52.037 -0.650 0.000 0.712 25 A CB 2.041 20.729 19.000 -0.520 0.000 1.303 25 A HN 0.341 nan 8.150 nan 0.000 0.418 26 V N 0.893 120.548 119.914 -0.432 0.000 2.525 26 V HA 0.533 4.652 4.120 -0.002 0.000 0.299 26 V C -1.305 174.767 176.094 -0.036 0.000 1.034 26 V CA -0.501 61.653 62.300 -0.244 0.000 0.863 26 V CB 1.163 32.902 31.823 -0.140 0.000 0.999 26 V HN 0.738 nan 8.190 nan 0.000 0.423 27 L N 7.544 128.842 121.223 0.125 0.000 2.334 27 L HA 0.432 4.771 4.340 -0.002 0.000 0.286 27 L C 0.516 177.391 176.870 0.008 0.000 1.108 27 L CA -0.174 54.716 54.840 0.083 0.000 0.875 27 L CB 0.565 42.706 42.059 0.138 0.000 1.246 27 L HN 0.566 nan 8.230 nan 0.000 0.439 28 K N 4.444 124.830 120.400 -0.023 0.000 2.336 28 K HA 0.150 4.469 4.320 -0.002 0.000 0.290 28 K C -0.597 175.997 176.600 -0.011 0.000 1.067 28 K CA 0.026 56.335 56.287 0.037 0.000 0.962 28 K CB 0.264 32.787 32.500 0.038 0.000 1.008 28 K HN 0.293 nan 8.250 nan 0.000 0.467 29 F N 4.077 124.160 119.950 0.221 0.000 2.509 29 F HA 0.103 4.629 4.527 -0.002 0.000 0.350 29 F C 0.823 176.706 175.800 0.139 0.000 1.220 29 F CA -0.140 57.954 58.000 0.155 0.000 1.151 29 F CB 0.302 39.364 39.000 0.103 0.000 1.379 29 F HN 0.212 nan 8.300 nan 0.000 0.610 30 K N 2.015 122.579 120.400 0.273 0.000 2.177 30 K HA 0.234 4.553 4.320 -0.002 0.000 0.238 30 K C 1.056 177.813 176.600 0.261 0.000 1.015 30 K CA -0.822 55.593 56.287 0.212 0.000 0.922 30 K CB 0.992 33.574 32.500 0.136 0.000 1.127 30 K HN 0.531 nan 8.250 nan 0.000 0.469 31 Q N 0.895 120.807 119.800 0.188 0.000 2.112 31 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 31 Q C 0.416 176.534 176.000 0.197 0.000 0.987 31 Q CA 2.218 58.135 55.803 0.192 0.000 0.858 31 Q CB -0.090 28.713 28.738 0.109 0.000 0.905 31 Q HN 0.623 nan 8.270 nan 0.000 0.420 32 D N -1.914 118.532 120.400 0.077 0.000 2.500 32 D HA 0.153 4.792 4.640 -0.002 0.000 0.217 32 D C -0.163 176.053 176.300 -0.141 0.000 1.159 32 D CA -0.149 53.803 54.000 -0.081 0.000 0.828 32 D CB 0.722 41.497 40.800 -0.040 0.000 1.039 32 D HN -0.023 nan 8.370 nan 0.000 0.512 33 S N -0.182 115.511 115.700 -0.012 0.000 2.537 33 S HA 0.519 4.988 4.470 -0.002 0.000 0.271 33 S C -1.613 173.059 174.600 0.120 0.000 1.148 33 S CA -0.758 57.454 58.200 0.020 0.000 0.868 33 S CB 1.449 64.664 63.200 0.025 0.000 1.115 33 S HN -0.050 nan 8.310 nan 0.000 0.461 34 V N 3.780 123.764 119.914 0.116 0.000 2.407 34 V HA 0.551 4.670 4.120 -0.002 0.000 0.278 34 V C -0.056 176.036 176.094 -0.004 0.000 1.037 34 V CA -0.392 61.924 62.300 0.028 0.000 0.900 34 V CB 1.136 32.958 31.823 -0.002 0.000 0.983 34 V HN 0.882 nan 8.190 nan 0.000 0.459 35 E N 3.998 124.177 120.200 -0.035 0.000 2.222 35 E HA 0.698 5.047 4.350 -0.002 0.000 0.267 35 E C -1.137 175.456 176.600 -0.012 0.000 0.884 35 E CA -0.740 55.658 56.400 -0.003 0.000 0.764 35 E CB 2.928 32.639 29.700 0.020 0.000 1.169 35 E HN 0.573 nan 8.360 nan 0.000 0.413 36 L N 3.202 124.432 121.223 0.013 0.000 2.518 36 L HA 0.383 4.722 4.340 -0.002 0.000 0.262 36 L C -1.835 175.052 176.870 0.029 0.000 0.982 36 L CA -0.666 54.188 54.840 0.023 0.000 0.873 36 L CB 1.227 43.321 42.059 0.058 0.000 1.198 36 L HN 0.318 nan 8.230 nan 0.000 0.427 37 V N 3.727 123.652 119.914 0.020 0.000 2.417 37 V HA 0.920 5.039 4.120 -0.002 0.000 0.291 37 V C 0.083 176.187 176.094 0.017 0.000 1.024 37 V CA -0.236 62.082 62.300 0.031 0.000 0.861 37 V CB 1.353 33.196 31.823 0.033 0.000 0.985 37 V HN 0.807 nan 8.190 nan 0.000 0.436 38 A N 5.208 128.048 122.820 0.033 0.000 2.459 38 A HA 0.822 5.141 4.320 -0.002 0.000 0.296 38 A C -1.152 176.462 177.584 0.050 0.000 1.039 38 A CA -0.509 51.540 52.037 0.019 0.000 0.698 38 A CB 1.209 20.202 19.000 -0.012 0.000 1.261 38 A HN 0.741 nan 8.150 nan 0.000 0.405 39 L N 2.696 123.948 121.223 0.048 0.000 2.399 39 L HA 0.342 4.680 4.340 -0.002 0.000 0.266 39 L C 0.723 177.591 176.870 -0.003 0.000 1.114 39 L CA -0.674 54.201 54.840 0.059 0.000 0.804 39 L CB 0.981 43.135 42.059 0.158 0.000 1.146 39 L HN 0.935 nan 8.230 nan 0.000 0.451 40 D N 1.597 121.989 120.400 -0.013 0.000 2.478 40 D HA 0.096 4.735 4.640 -0.002 0.000 0.274 40 D C 0.759 176.974 176.300 -0.142 0.000 1.234 40 D CA -0.524 53.476 54.000 0.001 0.000 1.069 40 D CB 0.610 41.502 40.800 0.153 0.000 1.113 40 D HN 0.430 nan 8.370 nan 0.000 0.571 41 R N -0.278 120.199 120.500 -0.039 0.000 2.105 41 R HA -0.067 4.272 4.340 -0.002 0.000 0.239 41 R C 1.581 177.792 176.300 -0.149 0.000 1.135 41 R CA 1.666 57.718 56.100 -0.080 0.000 0.967 41 R CB -0.451 29.855 30.300 0.010 0.000 0.861 41 R HN 0.483 nan 8.270 nan 0.000 0.442 42 A N 0.179 122.968 122.820 -0.052 0.000 2.503 42 A HA 0.166 4.485 4.320 -0.002 0.000 0.263 42 A C -0.554 177.044 177.584 0.024 0.000 1.258 42 A CA -0.380 51.664 52.037 0.011 0.000 0.936 42 A CB -0.319 18.763 19.000 0.137 0.000 1.070 42 A HN 0.516 nan 8.150 nan 0.000 0.522 43 H N -1.154 117.930 119.070 0.022 0.000 2.741 43 H HA -0.176 4.379 4.556 -0.002 0.000 0.305 43 H C 0.608 175.899 175.328 -0.061 0.000 1.169 43 H CA 1.108 57.148 56.048 -0.013 0.000 1.144 43 H CB -1.803 27.956 29.762 -0.005 0.000 1.397 43 H HN 0.604 nan 8.280 nan 0.000 0.409 44 I N -0.816 119.707 120.570 -0.078 0.000 3.956 44 I HA 0.104 4.273 4.170 -0.002 0.000 0.333 44 I C 0.712 176.647 176.117 -0.304 0.000 1.302 44 I CA 0.539 61.721 61.300 -0.198 0.000 1.122 44 I CB 0.392 38.213 38.000 -0.299 0.000 1.013 44 I HN 0.358 nan 8.210 nan 0.000 0.405 45 S N 0.758 116.320 115.700 -0.230 0.000 2.588 45 S HA 0.748 5.217 4.470 -0.002 0.000 0.269 45 S C -1.324 173.245 174.600 -0.052 0.000 1.157 45 S CA -0.784 57.285 58.200 -0.219 0.000 0.824 45 S CB 2.690 65.768 63.200 -0.202 0.000 1.126 45 S HN 0.041 nan 8.310 nan 0.000 0.464 46 L N 1.204 122.392 121.223 -0.058 0.000 2.464 46 L HA 0.737 5.076 4.340 -0.002 0.000 0.266 46 L C -1.658 175.317 176.870 0.175 0.000 0.965 46 L CA -0.610 54.267 54.840 0.062 0.000 0.833 46 L CB 1.743 43.821 42.059 0.031 0.000 1.296 46 L HN 0.953 nan 8.230 nan 0.000 0.405 47 I N 3.398 124.095 120.570 0.212 0.000 2.362 47 I HA 0.563 4.732 4.170 -0.002 0.000 0.289 47 I C -0.854 175.340 176.117 0.129 0.000 0.994 47 I CA 0.081 61.518 61.300 0.228 0.000 1.158 47 I CB 1.421 39.537 38.000 0.194 0.000 1.315 47 I HN 0.688 nan 8.210 nan 0.000 0.451 48 S N 6.556 122.328 115.700 0.119 0.000 2.669 48 S HA 0.451 4.920 4.470 -0.002 0.000 0.315 48 S C -0.568 174.063 174.600 0.051 0.000 1.106 48 S CA -0.547 57.703 58.200 0.083 0.000 1.107 48 S CB 1.364 64.622 63.200 0.097 0.000 0.990 48 S HN 0.377 nan 8.310 nan 0.000 0.471 49 V N 3.841 123.778 119.914 0.039 0.000 2.427 49 V HA 0.514 4.633 4.120 -0.002 0.000 0.286 49 V C -0.172 175.933 176.094 0.018 0.000 1.034 49 V CA -0.708 61.603 62.300 0.018 0.000 0.893 49 V CB 1.576 33.415 31.823 0.026 0.000 0.982 49 V HN 0.826 nan 8.190 nan 0.000 0.452 50 N N 4.019 122.722 118.700 0.005 0.000 2.480 50 N HA 0.565 5.303 4.740 -0.002 0.000 0.289 50 N C -1.446 174.074 175.510 0.017 0.000 1.073 50 N CA -0.436 52.625 53.050 0.019 0.000 0.885 50 N CB 1.257 39.762 38.487 0.030 0.000 1.421 50 N HN 0.601 nan 8.380 nan 0.000 0.503 51 L N 4.172 125.424 121.223 0.049 0.000 2.366 51 L HA 0.567 4.906 4.340 -0.002 0.000 0.266 51 L C -2.270 174.679 176.870 0.131 0.000 1.010 51 L CA -1.891 52.992 54.840 0.070 0.000 0.879 51 L CB 1.458 43.581 42.059 0.107 0.000 1.228 51 L HN 0.337 nan 8.230 nan 0.000 0.439 52 P HA 0.028 nan 4.420 nan 0.000 0.269 52 P C 0.524 177.813 177.300 -0.019 0.000 1.217 52 P CA -0.368 62.725 63.100 -0.011 0.000 0.783 52 P CB 0.528 32.216 31.700 -0.019 0.000 0.898 53 R N 0.299 120.617 120.500 -0.302 0.000 2.241 53 R HA -0.081 4.258 4.340 -0.002 0.000 0.224 53 R C 0.214 176.469 176.300 -0.075 0.000 1.101 53 R CA 0.956 56.717 56.100 -0.565 0.000 0.995 53 R CB -0.473 29.217 30.300 -1.018 0.000 0.870 53 R HN 0.368 nan 8.270 nan 0.000 0.463 57 K N 0.562 121.155 120.400 0.320 0.000 2.002 57 K HA -0.050 4.269 4.320 -0.002 0.000 0.209 57 K C -0.126 176.591 176.600 0.194 0.000 1.048 57 K CA 1.360 57.768 56.287 0.201 0.000 0.930 57 K CB 0.126 32.713 32.500 0.146 0.000 0.714 57 K HN 0.580 nan 8.250 nan 0.000 0.438 58 E N -0.589 119.742 120.200 0.217 0.000 2.183 58 E HA 0.201 4.550 4.350 -0.002 0.000 0.271 58 E C -1.566 175.147 176.600 0.189 0.000 0.919 58 E CA -0.479 56.011 56.400 0.149 0.000 0.781 58 E CB 1.567 31.302 29.700 0.059 0.000 1.140 58 E HN 0.052 nan 8.360 nan 0.000 0.402 59 Y N 2.143 122.438 120.300 -0.009 0.000 2.563 59 Y HA 0.128 4.677 4.550 -0.002 0.000 0.351 59 Y C -1.015 174.828 175.900 -0.096 0.000 1.087 59 Y CA -0.673 57.368 58.100 -0.098 0.000 1.272 59 Y CB 0.769 39.178 38.460 -0.085 0.000 1.095 59 Y HN 0.420 nan 8.280 nan 0.000 0.620 60 D N 3.324 123.591 120.400 -0.223 0.000 2.557 60 D HA 0.333 4.971 4.640 -0.002 0.000 0.236 60 D C -1.322 174.809 176.300 -0.281 0.000 1.154 60 D CA 0.190 54.086 54.000 -0.173 0.000 0.985 60 D CB 0.316 41.028 40.800 -0.147 0.000 1.010 60 D HN 0.133 nan 8.370 nan 0.000 0.516 61 V N 4.412 124.189 119.914 -0.229 0.000 2.376 61 V HA 0.294 4.412 4.120 -0.002 0.000 0.287 61 V C 0.558 176.649 176.094 -0.005 0.000 1.015 61 V CA -0.776 61.414 62.300 -0.183 0.000 0.834 61 V CB 1.495 33.161 31.823 -0.262 0.000 1.001 61 V HN 0.327 nan 8.190 nan 0.000 0.428 62 N N 2.448 121.145 118.700 -0.005 0.000 2.414 62 N HA 0.089 4.828 4.740 -0.002 0.000 0.189 62 N C 0.253 175.796 175.510 0.054 0.000 1.039 62 N CA 0.446 53.514 53.050 0.029 0.000 0.889 62 N CB 0.302 38.797 38.487 0.013 0.000 1.085 62 N HN 0.691 nan 8.380 nan 0.000 0.442 63 D N 0.510 120.948 120.400 0.062 0.000 2.228 63 D HA 0.110 4.749 4.640 -0.002 0.000 0.247 63 D C -0.641 175.736 176.300 0.128 0.000 0.995 63 D CA -0.487 53.563 54.000 0.084 0.000 0.903 63 D CB 1.775 42.620 40.800 0.075 0.000 1.205 63 D HN -0.028 nan 8.370 nan 0.000 0.459 64 E N 2.066 122.342 120.200 0.126 0.000 2.529 64 E HA -0.006 4.343 4.350 -0.002 0.000 0.259 64 E C -1.232 175.498 176.600 0.217 0.000 0.966 64 E CA 0.250 56.747 56.400 0.162 0.000 0.937 64 E CB 0.380 30.145 29.700 0.108 0.000 0.923 64 E HN 0.303 nan 8.360 nan 0.000 0.468 65 F N 4.035 124.075 119.950 0.150 0.000 2.467 65 F HA 0.328 4.854 4.527 -0.002 0.000 0.336 65 F C -0.394 175.559 175.800 0.255 0.000 1.123 65 F CA -0.841 57.266 58.000 0.179 0.000 0.964 65 F CB 1.187 40.278 39.000 0.151 0.000 1.136 65 F HN 0.263 nan 8.300 nan 0.000 0.447 66 K N 7.814 128.041 120.400 -0.288 0.000 2.291 66 K HA 0.130 4.449 4.320 -0.002 0.000 0.242 66 K C -0.766 175.862 176.600 0.047 0.000 1.098 66 K CA -0.327 55.921 56.287 -0.065 0.000 1.036 66 K CB 0.449 32.880 32.500 -0.116 0.000 1.655 66 K HN 0.637 nan 8.250 nan 0.000 0.432 67 F N 2.401 122.536 119.950 0.308 0.000 2.541 67 F HA 0.157 4.683 4.527 -0.002 0.000 0.347 67 F C 0.683 176.701 175.800 0.364 0.000 1.242 67 F CA -0.732 57.558 58.000 0.483 0.000 1.123 67 F CB 0.275 39.722 39.000 0.745 0.000 1.354 67 F HN 0.396 nan 8.300 nan 0.000 0.621 68 G N 5.811 114.660 108.800 0.081 0.000 2.372 68 G HA2 0.435 4.393 3.960 -0.002 0.000 0.283 68 G HA3 0.435 4.393 3.960 -0.002 0.000 0.283 68 G C -1.458 173.321 174.900 -0.202 0.000 1.177 68 G CA -0.422 44.575 45.100 -0.171 0.000 0.842 68 G HN 0.726 nan 8.290 nan 0.000 0.503 69 F N -0.261 119.483 119.950 -0.344 0.000 2.668 69 F HA 0.549 5.075 4.527 -0.002 0.000 0.309 69 F C -0.847 174.883 175.800 -0.116 0.000 1.117 69 F CA -1.936 55.901 58.000 -0.271 0.000 0.951 69 F CB 1.499 40.187 39.000 -0.520 0.000 1.323 69 F HN 0.384 nan 8.300 nan 0.000 0.451 70 N N 1.214 120.031 118.700 0.194 0.000 2.405 70 N HA 0.163 4.902 4.740 -0.002 0.000 0.260 70 N C 1.076 176.788 175.510 0.337 0.000 1.152 70 N CA 0.587 53.732 53.050 0.159 0.000 0.948 70 N CB 1.264 39.837 38.487 0.144 0.000 1.111 70 N HN 0.864 nan 8.380 nan 0.000 0.485 71 T N 1.220 115.908 114.554 0.223 0.000 2.699 71 T HA -0.275 4.074 4.350 -0.002 0.000 0.268 71 T C 1.497 176.312 174.700 0.193 0.000 1.036 71 T CA 1.343 63.628 62.100 0.309 0.000 1.147 71 T CB -0.317 68.636 68.868 0.141 0.000 0.862 71 T HN 0.500 nan 8.240 nan 0.000 0.446 72 Q N -0.197 119.686 119.800 0.137 0.000 2.084 72 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 72 Q C 1.958 178.022 176.000 0.107 0.000 0.978 72 Q CA 1.536 57.397 55.803 0.096 0.000 0.844 72 Q CB -0.591 28.197 28.738 0.084 0.000 0.898 72 Q HN 0.794 nan 8.270 nan 0.000 0.426 73 Y N -0.225 120.103 120.300 0.046 0.000 2.163 73 Y HA -0.059 4.490 4.550 -0.002 0.000 0.288 73 Y C 0.760 176.642 175.900 -0.029 0.000 1.136 73 Y CA 0.459 58.573 58.100 0.023 0.000 1.147 73 Y CB -0.241 38.250 38.460 0.052 0.000 0.987 73 Y HN 0.213 nan 8.280 nan 0.000 0.509 77 I N -0.386 119.861 120.570 -0.538 0.000 3.419 77 I HA 0.070 4.239 4.170 -0.002 0.000 0.286 77 I C 1.390 177.233 176.117 -0.458 0.000 1.268 77 I CA 0.618 61.488 61.300 -0.716 0.000 1.414 77 I CB 0.084 37.197 38.000 -1.479 0.000 1.074 77 I HN -0.018 nan 8.210 nan 0.000 0.457 78 L N 0.739 121.777 121.223 -0.309 0.000 2.209 78 L HA 0.094 4.433 4.340 -0.002 0.000 0.207 78 L C 2.298 179.099 176.870 -0.116 0.000 1.094 78 L CA 0.706 55.436 54.840 -0.183 0.000 0.790 78 L CB -0.448 41.519 42.059 -0.154 0.000 0.932 78 L HN 0.125 nan 8.230 nan 0.000 0.447 79 K N 0.306 120.638 120.400 -0.113 0.000 2.504 79 K HA -0.074 4.245 4.320 -0.002 0.000 0.195 79 K C 1.942 178.517 176.600 -0.040 0.000 1.036 79 K CA 0.980 57.224 56.287 -0.070 0.000 0.984 79 K CB 0.038 32.499 32.500 -0.065 0.000 0.788 79 K HN 0.325 nan 8.250 nan 0.000 0.488 80 V N -1.483 118.416 119.914 -0.026 0.000 2.626 80 V HA -0.008 4.111 4.120 -0.002 0.000 0.252 80 V C 0.936 177.039 176.094 0.016 0.000 1.067 80 V CA 1.015 63.332 62.300 0.028 0.000 1.081 80 V CB -0.600 31.297 31.823 0.125 0.000 0.686 80 V HN 0.101 nan 8.190 nan 0.000 0.468 81 A N 1.761 124.578 122.820 -0.005 0.000 2.280 81 A HA 0.599 4.917 4.320 -0.002 0.000 0.320 81 A C 1.180 178.745 177.584 -0.033 0.000 1.366 81 A CA -0.472 51.556 52.037 -0.017 0.000 0.938 81 A CB 0.622 19.608 19.000 -0.023 0.000 1.157 81 A HN 0.505 nan 8.150 nan 0.000 0.536 82 K N 2.207 122.590 120.400 -0.028 0.000 2.242 82 K HA 0.113 4.432 4.320 -0.002 0.000 0.200 82 K C 0.434 177.012 176.600 -0.037 0.000 1.050 82 K CA 0.252 56.519 56.287 -0.032 0.000 0.981 82 K CB 0.071 32.555 32.500 -0.025 0.000 0.795 82 K HN 0.523 nan 8.250 nan 0.000 0.477 83 R N 1.721 122.201 120.500 -0.034 0.000 2.668 83 R HA 0.163 4.502 4.340 -0.002 0.000 0.268 83 R C 0.233 176.503 176.300 -0.051 0.000 1.232 83 R CA -0.243 55.834 56.100 -0.037 0.000 1.166 83 R CB 0.212 30.494 30.300 -0.030 0.000 1.179 83 R HN -0.010 nan 8.270 nan 0.000 0.606 84 K N 1.561 121.928 120.400 -0.055 0.000 2.187 84 K HA 0.051 4.370 4.320 -0.002 0.000 0.242 84 K C -0.766 175.792 176.600 -0.070 0.000 1.179 84 K CA 0.254 56.496 56.287 -0.074 0.000 1.097 84 K CB -0.084 32.372 32.500 -0.073 0.000 1.634 84 K HN 0.374 nan 8.250 nan 0.000 0.335 85 E N 0.583 120.742 120.200 -0.069 0.000 2.239 85 E HA 0.442 4.790 4.350 -0.002 0.000 0.261 85 E C -0.892 175.661 176.600 -0.078 0.000 1.016 85 E CA -0.916 55.450 56.400 -0.056 0.000 0.882 85 E CB 1.541 31.221 29.700 -0.033 0.000 1.190 85 E HN 0.512 nan 8.360 nan 0.000 0.415 86 A N 1.639 124.427 122.820 -0.053 0.000 2.305 86 A HA 0.462 4.781 4.320 -0.002 0.000 0.322 86 A C -0.590 176.988 177.584 -0.011 0.000 1.187 86 A CA -0.502 51.503 52.037 -0.053 0.000 0.825 86 A CB 0.366 19.351 19.000 -0.024 0.000 1.164 86 A HN 0.633 nan 8.150 nan 0.000 0.498 87 I N 1.119 121.691 120.570 0.003 0.000 2.499 87 I HA 0.457 4.626 4.170 -0.002 0.000 0.296 87 I C -0.020 176.159 176.117 0.103 0.000 0.992 87 I CA -0.283 61.053 61.300 0.059 0.000 1.297 87 I CB 1.048 39.091 38.000 0.071 0.000 1.410 87 I HN 0.782 nan 8.210 nan 0.000 0.507 88 E N 8.151 128.396 120.200 0.075 0.000 2.279 88 E HA 0.370 4.719 4.350 -0.002 0.000 0.252 88 E C -1.637 174.949 176.600 -0.023 0.000 0.894 88 E CA -0.584 55.840 56.400 0.041 0.000 0.785 88 E CB 1.136 30.844 29.700 0.014 0.000 1.237 88 E HN 0.591 nan 8.360 nan 0.000 0.418 89 I N 3.724 124.248 120.570 -0.077 0.000 2.307 89 I HA 0.531 4.700 4.170 -0.002 0.000 0.289 89 I C -0.091 175.769 176.117 -0.428 0.000 1.021 89 I CA -0.445 60.712 61.300 -0.237 0.000 1.224 89 I CB 1.471 39.357 38.000 -0.192 0.000 1.376 89 I HN 0.467 nan 8.210 nan 0.000 0.470 90 A N 4.523 127.107 122.820 -0.393 0.000 2.401 90 A HA 0.887 5.205 4.320 -0.002 0.000 0.310 90 A C -0.629 176.680 177.584 -0.459 0.000 1.075 90 A CA -0.573 51.212 52.037 -0.419 0.000 0.746 90 A CB 2.059 20.901 19.000 -0.263 0.000 1.277 90 A HN 0.529 nan 8.150 nan 0.000 0.425 91 S N 0.155 115.548 115.700 -0.513 0.000 2.563 91 S HA 0.423 4.892 4.470 -0.002 0.000 0.279 91 S C -0.183 174.233 174.600 -0.306 0.000 1.155 91 S CA -0.316 57.614 58.200 -0.451 0.000 0.928 91 S CB 1.144 63.871 63.200 -0.789 0.000 1.107 91 S HN 0.731 nan 8.310 nan 0.000 0.462 92 E N 1.608 121.724 120.200 -0.139 0.000 2.121 92 E HA 0.149 4.498 4.350 -0.002 0.000 0.194 92 E C 0.287 176.900 176.600 0.021 0.000 0.940 92 E CA 0.250 56.611 56.400 -0.064 0.000 0.884 92 E CB 0.003 29.672 29.700 -0.052 0.000 0.874 92 E HN 0.690 nan 8.360 nan 0.000 0.471 93 S N 2.200 117.927 115.700 0.045 0.000 2.545 93 S HA 0.138 4.607 4.470 -0.002 0.000 0.275 93 S C -1.879 172.837 174.600 0.193 0.000 1.299 93 S CA -1.276 56.979 58.200 0.092 0.000 1.048 93 S CB 1.000 64.238 63.200 0.063 0.000 0.938 93 S HN -0.049 nan 8.310 nan 0.000 0.496 94 P HA -0.024 nan 4.420 nan 0.000 0.239 94 P C 0.266 177.668 177.300 0.170 0.000 1.184 94 P CA 0.776 64.030 63.100 0.257 0.000 0.760 94 P CB -0.106 31.636 31.700 0.070 0.000 0.884 95 D N -1.900 118.595 120.400 0.158 0.000 2.379 95 D HA 0.059 4.698 4.640 -0.002 0.000 0.208 95 D C 0.191 176.590 176.300 0.165 0.000 1.065 95 D CA -0.079 53.998 54.000 0.129 0.000 0.848 95 D CB -0.027 40.821 40.800 0.079 0.000 0.949 95 D HN -0.021 nan 8.370 nan 0.000 0.509 96 S N 0.051 115.864 115.700 0.188 0.000 2.614 96 S HA 0.562 5.031 4.470 -0.002 0.000 0.288 96 S C -1.373 173.301 174.600 0.123 0.000 1.137 96 S CA -0.618 57.671 58.200 0.148 0.000 0.992 96 S CB 1.468 64.720 63.200 0.086 0.000 1.026 96 S HN -0.040 nan 8.310 nan 0.000 0.486 97 V N 6.152 126.121 119.914 0.092 0.000 2.448 97 V HA 0.558 4.677 4.120 -0.002 0.000 0.295 97 V C -0.484 175.554 176.094 -0.092 0.000 1.025 97 V CA -0.639 61.601 62.300 -0.099 0.000 0.859 97 V CB 1.502 33.145 31.823 -0.300 0.000 0.988 97 V HN 0.852 nan 8.190 nan 0.000 0.431 98 I N 5.915 126.396 120.570 -0.147 0.000 2.330 98 I HA 0.480 4.649 4.170 -0.002 0.000 0.289 98 I C -0.520 175.549 176.117 -0.080 0.000 1.001 98 I CA -0.180 61.079 61.300 -0.068 0.000 1.193 98 I CB 1.297 39.258 38.000 -0.066 0.000 1.345 98 I HN 0.421 nan 8.210 nan 0.000 0.461 99 I N 6.725 127.317 120.570 0.036 0.000 2.354 99 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 99 I C -0.247 175.974 176.117 0.174 0.000 0.989 99 I CA -0.368 60.977 61.300 0.074 0.000 1.188 99 I CB 0.990 39.043 38.000 0.089 0.000 1.342 99 I HN 0.560 nan 8.210 nan 0.000 0.457 100 N N 7.429 126.186 118.700 0.095 0.000 2.372 100 N HA 0.416 5.155 4.740 -0.002 0.000 0.285 100 N C -0.881 174.685 175.510 0.095 0.000 1.008 100 N CA -0.617 52.482 53.050 0.082 0.000 0.880 100 N CB 2.564 41.060 38.487 0.015 0.000 1.239 100 N HN 0.358 nan 8.380 nan 0.000 0.484 101 I N 4.359 124.999 120.570 0.117 0.000 2.317 101 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 101 I C 0.725 176.865 176.117 0.037 0.000 1.119 101 I CA -0.536 60.818 61.300 0.089 0.000 1.228 101 I CB -0.592 37.495 38.000 0.146 0.000 1.476 101 I HN 0.419 nan 8.210 nan 0.000 0.514 102 I N 1.985 122.566 120.570 0.019 0.000 2.556 102 I HA 0.731 4.899 4.170 -0.002 0.000 0.284 102 I C 0.546 176.660 176.117 -0.005 0.000 1.114 102 I CA 0.416 61.717 61.300 0.002 0.000 1.418 102 I CB 0.829 38.829 38.000 0.000 0.000 1.394 102 I HN 0.489 nan 8.210 nan 0.000 0.552 103 G N 3.558 112.353 108.800 -0.009 0.000 2.604 103 G HA2 0.225 4.184 3.960 -0.002 0.000 0.242 103 G HA3 0.225 4.184 3.960 -0.002 0.000 0.242 103 G C 0.312 175.204 174.900 -0.013 0.000 1.208 103 G CA 0.056 45.148 45.100 -0.012 0.000 0.912 103 G HN 0.708 nan 8.290 nan 0.000 0.502 104 S N -1.335 114.357 115.700 -0.013 0.000 2.400 104 S HA 0.049 4.517 4.470 -0.002 0.000 0.232 104 S C 1.153 175.744 174.600 -0.015 0.000 1.025 104 S CA 2.163 60.355 58.200 -0.014 0.000 0.993 104 S CB -0.301 62.892 63.200 -0.013 0.000 0.808 104 S HN 1.184 nan 8.310 nan 0.000 0.478 105 T N 0.904 115.449 114.554 -0.017 0.000 2.841 105 T HA 0.401 4.750 4.350 -0.002 0.000 0.283 105 T C -1.232 173.452 174.700 -0.025 0.000 1.000 105 T CA -0.838 61.249 62.100 -0.022 0.000 0.977 105 T CB 1.091 69.945 68.868 -0.024 0.000 0.979 105 T HN 0.370 nan 8.240 nan 0.000 0.446 106 N N 3.385 122.065 118.700 -0.034 0.000 2.521 106 N HA 0.331 5.070 4.740 -0.002 0.000 0.236 106 N C -0.512 174.957 175.510 -0.068 0.000 1.067 106 N CA -0.689 52.338 53.050 -0.038 0.000 0.939 106 N CB 0.224 38.690 38.487 -0.035 0.000 1.201 106 N HN 0.305 nan 8.380 nan 0.000 0.511 107 R N 2.005 122.462 120.500 -0.071 0.000 2.267 107 R HA 0.170 4.509 4.340 -0.002 0.000 0.319 107 R C -0.424 175.745 176.300 -0.218 0.000 1.067 107 R CA -0.079 55.918 56.100 -0.172 0.000 0.936 107 R CB 0.623 30.858 30.300 -0.109 0.000 1.006 107 R HN 0.536 nan 8.270 nan 0.000 0.452 108 E N 2.868 122.861 120.200 -0.346 0.000 2.183 108 E HA 0.360 4.709 4.350 -0.002 0.000 0.271 108 E C -1.193 175.128 176.600 -0.466 0.000 0.919 108 E CA -0.604 55.645 56.400 -0.252 0.000 0.781 108 E CB 0.793 30.410 29.700 -0.139 0.000 1.140 108 E HN 0.340 nan 8.360 nan 0.000 0.402 109 F N 3.148 123.107 119.950 0.014 0.000 2.499 109 F HA 0.293 4.819 4.527 -0.002 0.000 0.333 109 F C 0.309 176.138 175.800 0.048 0.000 1.138 109 F CA -0.932 57.101 58.000 0.055 0.000 0.945 109 F CB 1.462 40.508 39.000 0.076 0.000 1.181 109 F HN 0.312 nan 8.300 nan 0.000 0.435 110 N N 4.011 122.832 118.700 0.203 0.000 2.699 110 N HA 0.301 5.040 4.740 -0.002 0.000 0.232 110 N C -1.423 174.189 175.510 0.171 0.000 1.027 110 N CA -0.022 53.109 53.050 0.134 0.000 0.920 110 N CB 1.021 39.549 38.487 0.068 0.000 1.148 110 N HN 0.322 nan 8.380 nan 0.000 0.509 111 V N 2.950 122.984 119.914 0.199 0.000 2.439 111 V HA 0.337 4.456 4.120 -0.002 0.000 0.282 111 V C 0.732 176.952 176.094 0.210 0.000 1.039 111 V CA -0.930 61.513 62.300 0.240 0.000 0.913 111 V CB 1.279 33.332 31.823 0.383 0.000 0.983 111 V HN 0.480 nan 8.190 nan 0.000 0.460 112 R N 3.770 124.366 120.500 0.159 0.000 2.370 112 R HA 0.132 4.471 4.340 -0.002 0.000 0.309 112 R C 0.049 176.476 176.300 0.211 0.000 1.059 112 R CA 0.172 56.359 56.100 0.146 0.000 0.981 112 R CB -0.213 30.136 30.300 0.081 0.000 0.972 112 R HN 0.787 nan 8.270 nan 0.000 0.437 113 N N 3.407 122.255 118.700 0.246 0.000 2.513 113 N HA 0.133 4.872 4.740 -0.002 0.000 0.268 113 N C -0.925 174.681 175.510 0.161 0.000 1.180 113 N CA 0.038 53.270 53.050 0.304 0.000 0.948 113 N CB 0.491 39.177 38.487 0.332 0.000 1.083 113 N HN 0.457 nan 8.380 nan 0.000 0.455 114 L N 1.789 123.086 121.223 0.123 0.000 2.334 114 L HA 0.425 4.764 4.340 -0.002 0.000 0.275 114 L C 0.268 177.133 176.870 -0.008 0.000 1.036 114 L CA -0.781 54.078 54.840 0.033 0.000 0.807 114 L CB 1.371 43.427 42.059 -0.006 0.000 1.231 114 L HN 0.448 nan 8.230 nan 0.000 0.438 115 E N 1.641 121.828 120.200 -0.022 0.000 2.081 115 E HA 0.361 4.710 4.350 -0.002 0.000 0.276 115 E C -1.209 175.359 176.600 -0.054 0.000 0.950 115 E CA -0.410 55.966 56.400 -0.039 0.000 0.776 115 E CB 1.786 31.469 29.700 -0.028 0.000 1.094 115 E HN 0.227 nan 8.360 nan 0.000 0.402 116 V N 2.562 122.430 119.914 -0.076 0.000 2.435 116 V HA 0.184 4.303 4.120 -0.002 0.000 0.290 116 V C 0.275 176.333 176.094 -0.061 0.000 1.030 116 V CA -0.920 61.330 62.300 -0.085 0.000 0.881 116 V CB 1.791 33.529 31.823 -0.143 0.000 0.983 116 V HN 0.583 nan 8.190 nan 0.000 0.445 117 S N 3.556 119.231 115.700 -0.041 0.000 2.509 117 S HA 0.069 4.538 4.470 -0.002 0.000 0.287 117 S C 0.442 175.030 174.600 -0.020 0.000 1.248 117 S CA -0.047 58.139 58.200 -0.024 0.000 1.089 117 S CB -0.193 63.000 63.200 -0.010 0.000 0.900 117 S HN 0.772 nan 8.310 nan 0.000 0.496 118 E N 3.492 123.679 120.200 -0.021 0.000 1.802 118 E HA 0.023 4.372 4.350 -0.002 0.000 0.265 118 E C 0.423 177.021 176.600 -0.004 0.000 1.168 118 E CA -0.314 56.077 56.400 -0.015 0.000 1.033 118 E CB 0.127 29.817 29.700 -0.017 0.000 1.095 118 E HN 0.590 nan 8.360 nan 0.000 0.436 119 Q N 1.626 121.429 119.800 0.005 0.000 2.352 119 Q HA 0.145 4.484 4.340 -0.002 0.000 0.260 119 Q C -0.246 175.755 176.000 0.001 0.000 0.976 119 Q CA -0.290 55.515 55.803 0.004 0.000 0.881 119 Q CB 0.792 29.540 28.738 0.017 0.000 1.235 119 Q HN 0.111 nan 8.270 nan 0.000 0.419 120 E N 2.097 122.291 120.200 -0.010 0.000 2.413 120 E HA 0.076 4.425 4.350 -0.002 0.000 0.263 120 E C -0.353 176.242 176.600 -0.009 0.000 1.015 120 E CA 0.132 56.526 56.400 -0.010 0.000 0.916 120 E CB 0.311 30.001 29.700 -0.016 0.000 0.947 120 E HN 0.591 nan 8.360 nan 0.000 0.440 121 I N 1.081 121.651 120.570 -0.000 0.000 2.523 121 I HA 0.324 4.493 4.170 -0.002 0.000 0.281 121 I C -1.814 174.302 176.117 -0.002 0.000 1.126 121 I CA -1.785 59.517 61.300 0.004 0.000 1.187 121 I CB 0.896 38.908 38.000 0.020 0.000 1.478 121 I HN 0.294 nan 8.210 nan 0.000 0.522 122 P HA -0.250 nan 4.420 nan 0.000 0.224 122 P C 0.055 177.346 177.300 -0.014 0.000 1.130 122 P CA 1.660 64.750 63.100 -0.017 0.000 0.976 122 P CB 0.156 31.841 31.700 -0.024 0.000 0.781 123 E N -2.331 117.861 120.200 -0.015 0.000 2.311 123 E HA 0.198 4.547 4.350 -0.002 0.000 0.281 123 E C 0.360 176.953 176.600 -0.012 0.000 0.905 123 E CA -0.282 56.108 56.400 -0.016 0.000 0.778 123 E CB 1.583 31.264 29.700 -0.031 0.000 1.240 123 E HN 0.071 nan 8.360 nan 0.000 0.410 124 I N -0.084 120.489 120.570 0.005 0.000 3.793 124 I HA 0.232 4.401 4.170 -0.002 0.000 0.315 124 I C 0.676 176.795 176.117 0.004 0.000 1.275 124 I CA -0.109 61.206 61.300 0.026 0.000 1.214 124 I CB 0.033 38.073 38.000 0.065 0.000 1.018 124 I HN 0.126 nan 8.210 nan 0.000 0.439 125 N N 2.787 121.469 118.700 -0.029 0.000 2.466 125 N HA 0.338 5.077 4.740 -0.002 0.000 0.263 125 N C -1.217 174.207 175.510 -0.142 0.000 1.178 125 N CA 0.250 53.262 53.050 -0.062 0.000 0.983 125 N CB 0.002 38.461 38.487 -0.047 0.000 1.331 125 N HN 0.418 nan 8.380 nan 0.000 0.500 126 L N 2.107 123.172 121.223 -0.263 0.000 2.410 126 L HA 0.343 4.682 4.340 -0.002 0.000 0.270 126 L C -0.252 176.210 176.870 -0.680 0.000 0.983 126 L CA -0.985 53.570 54.840 -0.474 0.000 0.822 126 L CB 1.972 43.668 42.059 -0.605 0.000 1.285 126 L HN 0.303 nan 8.230 nan 0.000 0.409 127 Q N 2.465 121.998 119.800 -0.445 0.000 2.286 127 Q HA 0.295 4.634 4.340 -0.002 0.000 0.267 127 Q C -1.313 174.435 176.000 -0.420 0.000 1.028 127 Q CA 0.700 56.302 55.803 -0.335 0.000 0.901 127 Q CB 0.400 29.024 28.738 -0.190 0.000 1.183 127 Q HN 0.244 nan 8.270 nan 0.000 0.392 128 F N 1.883 121.778 119.950 -0.092 0.000 2.408 128 F HA 0.171 4.697 4.527 -0.002 0.000 0.344 128 F C 0.904 176.617 175.800 -0.146 0.000 1.112 128 F CA -0.582 57.353 58.000 -0.108 0.000 1.096 128 F CB 1.319 40.251 39.000 -0.113 0.000 1.129 128 F HN 0.567 nan 8.300 nan 0.000 0.486 129 D N 2.426 122.828 120.400 0.003 0.000 2.103 129 D HA 0.010 4.649 4.640 -0.002 0.000 0.199 129 D C 0.317 176.523 176.300 -0.156 0.000 0.978 129 D CA 1.733 55.652 54.000 -0.134 0.000 0.829 129 D CB 0.185 40.893 40.800 -0.153 0.000 0.981 129 D HN 0.252 nan 8.370 nan 0.000 0.464 130 I N 0.177 120.598 120.570 -0.247 0.000 2.439 130 I HA 0.159 4.328 4.170 -0.002 0.000 0.285 130 I C -0.660 175.309 176.117 -0.248 0.000 1.021 130 I CA -0.588 60.566 61.300 -0.243 0.000 1.091 130 I CB 2.068 39.743 38.000 -0.541 0.000 1.242 130 I HN -0.214 nan 8.210 nan 0.000 0.439 131 S N 4.918 120.550 115.700 -0.114 0.000 2.426 131 S HA 0.764 5.233 4.470 -0.002 0.000 0.236 131 S C -0.223 174.321 174.600 -0.094 0.000 1.368 131 S CA -0.670 57.445 58.200 -0.143 0.000 1.154 131 S CB 1.115 64.222 63.200 -0.156 0.000 1.037 131 S HN 0.638 nan 8.310 nan 0.000 0.481 132 A N 3.061 125.838 122.820 -0.071 0.000 2.269 132 A HA 0.599 4.918 4.320 -0.002 0.000 0.302 132 A C 0.459 177.992 177.584 -0.084 0.000 1.266 132 A CA -0.644 51.370 52.037 -0.039 0.000 0.894 132 A CB 0.085 19.102 19.000 0.030 0.000 1.147 132 A HN 0.700 nan 8.150 nan 0.000 0.537 133 T N 4.491 119.003 114.554 -0.070 0.000 2.997 133 T HA 0.448 4.797 4.350 -0.002 0.000 0.311 133 T C 0.331 175.042 174.700 0.018 0.000 1.079 133 T CA 0.066 62.132 62.100 -0.057 0.000 0.982 133 T CB -1.061 67.755 68.868 -0.088 0.000 1.032 133 T HN 0.591 nan 8.240 nan 0.000 0.581 134 I N -0.448 120.102 120.570 -0.034 0.000 2.822 134 I HA 0.726 4.894 4.170 -0.002 0.000 0.312 134 I C 0.546 176.667 176.117 0.007 0.000 1.011 134 I CA -1.226 60.035 61.300 -0.065 0.000 1.105 134 I CB 1.542 39.247 38.000 -0.490 0.000 1.291 134 I HN 0.390 nan 8.210 nan 0.000 0.474 135 S N 2.567 118.236 115.700 -0.051 0.000 2.568 135 S HA 0.101 4.570 4.470 -0.002 0.000 0.282 135 S C 0.846 175.387 174.600 -0.098 0.000 1.338 135 S CA -0.196 57.863 58.200 -0.235 0.000 1.045 135 S CB 1.128 64.199 63.200 -0.214 0.000 0.873 135 S HN 0.731 nan 8.310 nan 0.000 0.516 136 S N 1.936 117.587 115.700 -0.081 0.000 2.383 136 S HA -0.097 4.372 4.470 -0.002 0.000 0.227 136 S C 1.331 176.010 174.600 0.131 0.000 1.026 136 S CA 1.186 59.438 58.200 0.087 0.000 0.981 136 S CB -0.548 62.725 63.200 0.121 0.000 0.818 136 S HN 0.820 nan 8.310 nan 0.000 0.472 137 D N 1.497 121.929 120.400 0.053 0.000 2.104 137 D HA -0.063 4.576 4.640 -0.002 0.000 0.194 137 D C 2.188 178.562 176.300 0.125 0.000 0.994 137 D CA 1.374 55.416 54.000 0.069 0.000 0.830 137 D CB -0.896 39.922 40.800 0.029 0.000 0.959 137 D HN 0.441 nan 8.370 nan 0.000 0.452 138 G N -0.068 108.825 108.800 0.156 0.000 2.446 138 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 138 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 138 G C 1.553 176.672 174.900 0.365 0.000 1.168 138 G CA 0.571 45.866 45.100 0.325 0.000 0.771 138 G HN 0.277 nan 8.290 nan 0.000 0.551 139 F N 1.482 121.452 119.950 0.034 0.000 2.102 139 F HA 0.022 4.548 4.527 -0.002 0.000 0.298 139 F C 2.589 178.454 175.800 0.108 0.000 1.105 139 F CA 2.072 60.091 58.000 0.033 0.000 1.239 139 F CB -0.167 38.806 39.000 -0.045 0.000 0.991 139 F HN 0.114 nan 8.300 nan 0.000 0.474 140 K N -0.075 120.407 120.400 0.136 0.000 2.009 140 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 140 K C 2.287 178.868 176.600 -0.032 0.000 1.049 140 K CA 1.912 58.215 56.287 0.027 0.000 0.929 140 K CB -0.439 32.116 32.500 0.092 0.000 0.714 140 K HN 0.275 nan 8.250 nan 0.000 0.440 141 S N 0.499 116.220 115.700 0.035 0.000 2.353 141 S HA -0.200 4.269 4.470 -0.002 0.000 0.222 141 S C 2.045 176.646 174.600 0.001 0.000 1.035 141 S CA 1.384 59.602 58.200 0.029 0.000 1.025 141 S CB -0.433 62.808 63.200 0.069 0.000 0.902 141 S HN 0.556 nan 8.310 nan 0.000 0.440 142 A N 1.724 124.570 122.820 0.043 0.000 1.883 142 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 142 A C 2.031 179.558 177.584 -0.095 0.000 1.186 142 A CA 1.420 53.472 52.037 0.025 0.000 0.624 142 A CB -0.668 18.464 19.000 0.220 0.000 0.822 142 A HN 0.420 nan 8.150 nan 0.000 0.444 143 I N -0.274 120.146 120.570 -0.250 0.000 2.163 143 I HA -0.125 4.044 4.170 -0.002 0.000 0.240 143 I C 2.542 178.587 176.117 -0.120 0.000 1.081 143 I CA 1.665 62.814 61.300 -0.251 0.000 1.353 143 I CB -1.607 36.138 38.000 -0.426 0.000 1.054 143 I HN 0.209 nan 8.210 nan 0.000 0.407 144 S N 0.305 115.946 115.700 -0.098 0.000 2.442 144 S HA -0.156 4.313 4.470 -0.002 0.000 0.236 144 S C 1.819 176.397 174.600 -0.038 0.000 1.007 144 S CA 1.018 59.186 58.200 -0.053 0.000 0.965 144 S CB -0.120 63.057 63.200 -0.039 0.000 0.773 144 S HN 0.467 nan 8.310 nan 0.000 0.504 145 E N 0.364 120.542 120.200 -0.038 0.000 2.028 145 E HA -0.064 4.285 4.350 -0.002 0.000 0.190 145 E C 2.112 178.697 176.600 -0.026 0.000 0.984 145 E CA 1.078 57.461 56.400 -0.028 0.000 0.800 145 E CB -0.151 29.532 29.700 -0.028 0.000 0.758 145 E HN 0.224 nan 8.360 nan 0.000 0.448 146 V N 1.188 121.085 119.914 -0.029 0.000 2.407 146 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 146 V C 2.189 178.275 176.094 -0.013 0.000 1.055 146 V CA 1.784 64.073 62.300 -0.019 0.000 1.049 146 V CB -0.347 31.466 31.823 -0.017 0.000 0.662 146 V HN 0.199 nan 8.190 nan 0.000 0.455 147 S N 0.425 116.113 115.700 -0.019 0.000 2.399 147 S HA -0.166 4.303 4.470 -0.002 0.000 0.231 147 S C 1.963 176.558 174.600 -0.008 0.000 1.022 147 S CA 1.715 59.909 58.200 -0.010 0.000 0.983 147 S CB -0.455 62.736 63.200 -0.015 0.000 0.803 147 S HN 0.863 nan 8.310 nan 0.000 0.480 148 T N -0.240 114.307 114.554 -0.012 0.000 3.227 148 T HA 0.112 4.461 4.350 -0.002 0.000 0.257 148 T C 1.222 175.918 174.700 -0.007 0.000 1.162 148 T CA 0.761 62.855 62.100 -0.011 0.000 1.051 148 T CB -0.305 68.555 68.868 -0.013 0.000 0.953 148 T HN 0.392 nan 8.240 nan 0.000 0.535 149 V N -4.316 115.595 119.914 -0.005 0.000 3.408 149 V HA 0.483 4.602 4.120 -0.002 0.000 0.263 149 V C 0.456 176.551 176.094 0.001 0.000 1.503 149 V CA 0.138 62.437 62.300 -0.003 0.000 1.046 149 V CB 0.446 32.267 31.823 -0.004 0.000 0.851 149 V HN 0.412 nan 8.190 nan 0.000 0.435 150 T N 1.502 116.058 114.554 0.003 0.000 2.868 150 T HA 0.501 4.850 4.350 -0.002 0.000 0.306 150 T C -1.289 173.420 174.700 0.015 0.000 1.224 150 T CA 0.427 62.532 62.100 0.009 0.000 1.012 150 T CB 2.008 70.882 68.868 0.010 0.000 1.221 150 T HN 0.519 nan 8.240 nan 0.000 0.499 151 D N 1.213 121.625 120.400 0.021 0.000 2.427 151 D HA 0.232 4.871 4.640 -0.002 0.000 0.224 151 D C -0.213 176.117 176.300 0.049 0.000 1.157 151 D CA -0.338 53.682 54.000 0.034 0.000 0.828 151 D CB -0.101 40.718 40.800 0.030 0.000 0.974 151 D HN 0.225 nan 8.370 nan 0.000 0.498 152 N N 0.653 119.376 118.700 0.038 0.000 2.716 152 N HA 0.148 4.887 4.740 -0.002 0.000 0.253 152 N C -1.026 174.503 175.510 0.033 0.000 1.170 152 N CA -0.422 52.649 53.050 0.035 0.000 0.807 152 N CB 2.047 40.542 38.487 0.014 0.000 1.183 152 N HN -0.062 nan 8.380 nan 0.000 0.524 153 V N 2.127 122.078 119.914 0.061 0.000 2.381 153 V HA 0.071 4.190 4.120 -0.002 0.000 0.257 153 V C 0.638 176.763 176.094 0.052 0.000 1.057 153 V CA -0.415 61.921 62.300 0.061 0.000 1.013 153 V CB 0.198 32.074 31.823 0.089 0.000 1.069 153 V HN 0.206 nan 8.190 nan 0.000 0.484 154 V N 6.718 126.642 119.914 0.017 0.000 2.415 154 V HA 0.158 4.276 4.120 -0.002 0.000 0.267 154 V C 0.262 176.356 176.094 0.001 0.000 1.042 154 V CA -0.221 62.075 62.300 -0.007 0.000 1.000 154 V CB 1.002 32.825 31.823 0.000 0.000 1.015 154 V HN 0.580 nan 8.190 nan 0.000 0.478 155 V N 4.780 124.665 119.914 -0.049 0.000 2.394 155 V HA 0.474 4.593 4.120 -0.002 0.000 0.282 155 V C 0.030 176.062 176.094 -0.103 0.000 1.031 155 V CA -0.524 61.672 62.300 -0.174 0.000 0.881 155 V CB 1.432 32.935 31.823 -0.534 0.000 0.982 155 V HN 0.943 nan 8.190 nan 0.000 0.451 156 E N 2.525 122.789 120.200 0.107 0.000 2.222 156 E HA 0.714 5.063 4.350 -0.002 0.000 0.267 156 E C -0.360 176.466 176.600 0.376 0.000 0.884 156 E CA -0.547 56.001 56.400 0.245 0.000 0.764 156 E CB 2.161 31.979 29.700 0.196 0.000 1.169 156 E HN 0.878 nan 8.360 nan 0.000 0.413 157 G N 2.573 111.538 108.800 0.275 0.000 2.617 157 G HA2 0.553 4.512 3.960 -0.002 0.000 0.306 157 G HA3 0.553 4.512 3.960 -0.002 0.000 0.306 157 G C -1.498 173.250 174.900 -0.253 0.000 1.360 157 G CA -0.297 44.895 45.100 0.153 0.000 0.983 157 G HN 0.559 nan 8.290 nan 0.000 0.496 158 H N -0.483 118.527 119.070 -0.100 0.000 2.906 158 H HA 0.324 4.879 4.556 -0.002 0.000 0.337 158 H C 1.074 175.819 175.328 -0.971 0.000 1.257 158 H CA -0.655 55.165 56.048 -0.380 0.000 1.192 158 H CB 1.796 31.474 29.762 -0.141 0.000 1.912 158 H HN 0.479 nan 8.280 nan 0.000 0.573 159 E N 0.730 120.401 120.200 -0.882 0.000 2.265 159 E HA -0.167 4.182 4.350 -0.002 0.000 0.196 159 E C 0.016 176.414 176.600 -0.337 0.000 0.996 159 E CA 1.860 57.772 56.400 -0.813 0.000 0.832 159 E CB 0.166 29.697 29.700 -0.282 0.000 0.756 159 E HN 0.795 nan 8.360 nan 0.000 0.491 160 D N 0.625 120.908 120.400 -0.195 0.000 2.434 160 D HA -0.031 4.608 4.640 -0.002 0.000 0.288 160 D C 0.832 177.117 176.300 -0.025 0.000 1.083 160 D CA -0.053 53.897 54.000 -0.083 0.000 0.903 160 D CB -0.247 40.523 40.800 -0.050 0.000 1.476 160 D HN 0.176 nan 8.370 nan 0.000 0.502 161 R N 0.543 121.044 120.500 0.002 0.000 2.589 161 R HA 0.669 5.008 4.340 -0.002 0.000 0.293 161 R C -1.154 175.244 176.300 0.164 0.000 0.963 161 R CA -0.814 55.334 56.100 0.080 0.000 0.905 161 R CB 1.492 31.820 30.300 0.047 0.000 1.144 161 R HN -0.159 nan 8.270 nan 0.000 0.459 162 I N 3.457 124.165 120.570 0.230 0.000 2.378 162 I HA 0.300 4.469 4.170 -0.002 0.000 0.291 162 I C -0.520 175.800 176.117 0.338 0.000 0.992 162 I CA -0.631 60.860 61.300 0.318 0.000 1.154 162 I CB 1.839 40.049 38.000 0.350 0.000 1.315 162 I HN 0.480 nan 8.210 nan 0.000 0.448 163 L N 7.466 128.871 121.223 0.304 0.000 2.316 163 L HA 0.546 4.885 4.340 -0.002 0.000 0.280 163 L C -0.626 176.361 176.870 0.195 0.000 1.006 163 L CA -0.415 54.556 54.840 0.217 0.000 0.836 163 L CB 0.953 43.122 42.059 0.184 0.000 1.221 163 L HN 0.432 nan 8.230 nan 0.000 0.418 164 I N 5.398 126.085 120.570 0.194 0.000 2.291 164 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 164 I C 0.014 176.172 176.117 0.068 0.000 1.050 164 I CA -0.233 61.148 61.300 0.134 0.000 1.245 164 I CB 0.563 38.675 38.000 0.185 0.000 1.405 164 I HN 0.609 nan 8.210 nan 0.000 0.478 165 K N 5.169 125.598 120.400 0.048 0.000 2.482 165 K HA 0.907 5.226 4.320 -0.002 0.000 0.257 165 K C -1.432 175.181 176.600 0.020 0.000 0.969 165 K CA -0.940 55.365 56.287 0.030 0.000 0.842 165 K CB 2.455 34.978 32.500 0.038 0.000 1.359 165 K HN 0.404 nan 8.250 nan 0.000 0.441 166 A N 1.190 124.018 122.820 0.012 0.000 2.305 166 A HA 0.374 4.693 4.320 -0.002 0.000 0.322 166 A C -0.560 177.030 177.584 0.010 0.000 1.187 166 A CA -0.622 51.421 52.037 0.009 0.000 0.825 166 A CB 0.575 19.577 19.000 0.003 0.000 1.164 166 A HN 0.853 nan 8.150 nan 0.000 0.498 167 E N 2.008 122.214 120.200 0.010 0.000 3.575 167 E HA 0.247 4.596 4.350 -0.002 0.000 0.201 167 E C 0.770 177.374 176.600 0.007 0.000 0.999 167 E CA -0.153 56.253 56.400 0.009 0.000 1.315 167 E CB 1.005 30.711 29.700 0.011 0.000 1.146 167 E HN 0.836 nan 8.360 nan 0.000 0.453 168 G N 0.864 109.667 108.800 0.006 0.000 3.137 168 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.163 168 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.163 168 G C 0.832 175.734 174.900 0.004 0.000 1.602 168 G CA -0.065 45.038 45.100 0.005 0.000 1.067 168 G HN 0.184 nan 8.290 nan 0.000 0.568 169 E N -0.615 119.587 120.200 0.003 0.000 2.016 169 E HA 0.031 4.379 4.350 -0.002 0.000 0.190 169 E C 0.661 177.262 176.600 0.001 0.000 0.985 169 E CA 0.460 56.861 56.400 0.002 0.000 0.802 169 E CB 0.004 29.705 29.700 0.001 0.000 0.762 169 E HN 0.255 nan 8.360 nan 0.000 0.448 170 S N 0.908 116.608 115.700 0.000 0.000 2.475 170 S HA 0.167 4.636 4.470 -0.002 0.000 0.281 170 S C -0.840 173.759 174.600 -0.001 0.000 1.198 170 S CA -0.312 57.887 58.200 -0.001 0.000 1.063 170 S CB 1.225 64.424 63.200 -0.003 0.000 0.972 170 S HN 0.147 nan 8.310 nan 0.000 0.486 171 E N 2.451 122.650 120.200 -0.001 0.000 2.081 171 E HA 0.351 4.700 4.350 -0.002 0.000 0.281 171 E C -0.849 175.749 176.600 -0.003 0.000 0.986 171 E CA -0.436 55.965 56.400 0.001 0.000 0.796 171 E CB 1.169 30.871 29.700 0.003 0.000 1.085 171 E HN 0.277 nan 8.360 nan 0.000 0.398 172 V N 2.799 122.711 119.914 -0.004 0.000 2.732 172 V HA 0.397 4.516 4.120 -0.002 0.000 0.310 172 V C -0.019 176.071 176.094 -0.007 0.000 1.053 172 V CA -0.628 61.666 62.300 -0.010 0.000 0.957 172 V CB 1.774 33.590 31.823 -0.012 0.000 1.018 172 V HN 0.695 nan 8.190 nan 0.000 0.452 173 E N 1.971 122.160 120.200 -0.018 0.000 2.378 173 E HA 0.437 4.786 4.350 -0.002 0.000 0.282 173 E C -2.003 174.566 176.600 -0.051 0.000 0.910 173 E CA -0.313 56.077 56.400 -0.017 0.000 0.816 173 E CB 1.977 31.673 29.700 -0.008 0.000 1.359 173 E HN 0.488 nan 8.360 nan 0.000 0.397 174 V N 3.794 123.669 119.914 -0.064 0.000 2.407 174 V HA 0.345 4.464 4.120 -0.002 0.000 0.278 174 V C 0.026 175.972 176.094 -0.245 0.000 1.037 174 V CA -0.506 61.688 62.300 -0.176 0.000 0.900 174 V CB 1.420 33.142 31.823 -0.169 0.000 0.983 174 V HN 0.644 nan 8.190 nan 0.000 0.459 175 E N 3.776 123.759 120.200 -0.360 0.000 2.158 175 E HA 0.550 4.899 4.350 -0.002 0.000 0.271 175 E C -1.697 174.634 176.600 -0.449 0.000 0.911 175 E CA -0.593 55.654 56.400 -0.256 0.000 0.767 175 E CB 1.172 30.799 29.700 -0.122 0.000 1.120 175 E HN 0.566 nan 8.360 nan 0.000 0.405 176 F N 2.690 122.682 119.950 0.070 0.000 2.366 176 F HA 0.337 4.863 4.527 -0.002 0.000 0.366 176 F C -0.011 175.822 175.800 0.056 0.000 1.096 176 F CA -0.622 57.420 58.000 0.071 0.000 1.060 176 F CB 1.655 40.713 39.000 0.097 0.000 1.282 176 F HN 0.222 nan 8.300 nan 0.000 0.450 177 S N 2.066 117.864 115.700 0.163 0.000 2.681 177 S HA 0.356 4.825 4.470 -0.002 0.000 0.299 177 S C 1.092 175.743 174.600 0.085 0.000 1.113 177 S CA -1.071 57.185 58.200 0.093 0.000 1.013 177 S CB 2.202 65.426 63.200 0.040 0.000 1.076 177 S HN 0.599 nan 8.310 nan 0.000 0.534 178 K N 1.003 121.432 120.400 0.048 0.000 2.057 178 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 178 K C 1.415 178.036 176.600 0.035 0.000 1.049 178 K CA 1.738 58.046 56.287 0.035 0.000 0.931 178 K CB -0.165 32.341 32.500 0.011 0.000 0.714 178 K HN 0.715 nan 8.250 nan 0.000 0.440 179 D N -0.905 119.511 120.400 0.027 0.000 2.234 179 D HA -0.105 4.534 4.640 -0.002 0.000 0.205 179 D C 1.655 177.973 176.300 0.029 0.000 0.962 179 D CA 0.971 54.984 54.000 0.022 0.000 0.855 179 D CB -0.493 40.313 40.800 0.011 0.000 0.951 179 D HN -0.081 nan 8.370 nan 0.000 0.500 180 T N -1.105 113.471 114.554 0.038 0.000 3.085 180 T HA 0.239 4.588 4.350 -0.002 0.000 0.263 180 T C 1.476 176.215 174.700 0.064 0.000 1.127 180 T CA 1.229 63.354 62.100 0.042 0.000 1.103 180 T CB -0.668 68.220 68.868 0.033 0.000 0.921 180 T HN 0.495 nan 8.240 nan 0.000 0.510 181 G N -0.134 108.712 108.800 0.077 0.000 2.153 181 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.252 181 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.252 181 G C 0.873 175.855 174.900 0.137 0.000 0.994 181 G CA 0.445 45.600 45.100 0.092 0.000 0.698 181 G HN 0.716 nan 8.290 nan 0.000 0.521 182 G N -0.894 108.012 108.800 0.177 0.000 2.486 182 G HA2 0.332 4.291 3.960 -0.002 0.000 0.210 182 G HA3 0.332 4.291 3.960 -0.002 0.000 0.210 182 G C 0.859 175.930 174.900 0.284 0.000 1.168 182 G CA 0.511 45.781 45.100 0.283 0.000 0.820 182 G HN 0.923 nan 8.290 nan 0.000 0.544 183 L N 1.910 123.286 121.223 0.253 0.000 2.325 183 L HA 0.308 4.647 4.340 -0.002 0.000 0.284 183 L C 0.950 177.882 176.870 0.102 0.000 1.089 183 L CA 0.124 55.059 54.840 0.159 0.000 0.836 183 L CB 1.279 43.438 42.059 0.166 0.000 1.184 183 L HN 0.324 nan 8.230 nan 0.000 0.444 184 Q N 3.370 123.216 119.800 0.077 0.000 2.019 184 Q HA 0.003 4.342 4.340 -0.002 0.000 0.195 184 Q C -0.119 175.861 176.000 -0.034 0.000 0.981 184 Q CA 0.522 56.334 55.803 0.015 0.000 0.832 184 Q CB 0.423 29.123 28.738 -0.062 0.000 0.902 184 Q HN 0.725 nan 8.270 nan 0.000 0.461 185 D N 0.933 121.293 120.400 -0.067 0.000 2.217 185 D HA 0.270 4.908 4.640 -0.002 0.000 0.243 185 D C -1.391 174.882 176.300 -0.044 0.000 1.054 185 D CA -0.186 53.775 54.000 -0.066 0.000 0.838 185 D CB 1.172 41.912 40.800 -0.101 0.000 1.162 185 D HN 0.175 nan 8.370 nan 0.000 0.472 186 L N 3.462 124.669 121.223 -0.027 0.000 2.409 186 L HA 0.475 4.814 4.340 -0.002 0.000 0.272 186 L C -1.129 175.747 176.870 0.009 0.000 0.980 186 L CA -0.513 54.321 54.840 -0.012 0.000 0.826 186 L CB 1.864 43.917 42.059 -0.010 0.000 1.268 186 L HN 0.491 nan 8.230 nan 0.000 0.407 187 E N 4.078 124.289 120.200 0.018 0.000 2.187 187 E HA 0.507 4.856 4.350 -0.002 0.000 0.268 187 E C -2.063 174.615 176.600 0.131 0.000 0.896 187 E CA -0.547 55.882 56.400 0.048 0.000 0.766 187 E CB 2.150 31.847 29.700 -0.004 0.000 1.142 187 E HN 0.441 nan 8.360 nan 0.000 0.408 188 F N 2.784 122.701 119.950 -0.055 0.000 2.578 188 F HA 0.362 4.888 4.527 -0.002 0.000 0.311 188 F C 0.128 175.899 175.800 -0.048 0.000 1.094 188 F CA -0.416 57.548 58.000 -0.060 0.000 0.923 188 F CB 2.026 41.004 39.000 -0.037 0.000 1.230 188 F HN 0.437 nan 8.300 nan 0.000 0.450 189 S N 2.954 118.257 115.700 -0.662 0.000 2.648 189 S HA 0.346 4.815 4.470 -0.002 0.000 0.270 189 S C -0.271 173.915 174.600 -0.689 0.000 1.082 189 S CA -0.277 57.606 58.200 -0.528 0.000 1.116 189 S CB 0.245 63.286 63.200 -0.264 0.000 1.040 189 S HN 0.611 nan 8.310 nan 0.000 0.572 190 K N 0.937 120.751 120.400 -0.978 0.000 2.572 190 K HA 0.249 4.568 4.320 -0.002 0.000 0.263 190 K C -1.872 174.454 176.600 -0.457 0.000 0.932 190 K CA -0.229 55.692 56.287 -0.610 0.000 0.838 190 K CB 1.889 34.219 32.500 -0.283 0.000 1.366 190 K HN 0.192 nan 8.250 nan 0.000 0.425 191 E N 1.355 121.509 120.200 -0.078 0.000 2.366 191 E HA 0.128 4.477 4.350 -0.002 0.000 0.266 191 E C -0.932 175.696 176.600 0.048 0.000 1.015 191 E CA 0.338 56.828 56.400 0.149 0.000 0.906 191 E CB 1.182 30.973 29.700 0.151 0.000 0.979 191 E HN 0.326 nan 8.360 nan 0.000 0.443 192 S N 3.017 118.764 115.700 0.078 0.000 2.538 192 S HA 0.325 4.794 4.470 -0.002 0.000 0.288 192 S C -0.622 174.108 174.600 0.217 0.000 1.108 192 S CA -0.794 57.492 58.200 0.143 0.000 0.971 192 S CB 1.515 64.820 63.200 0.176 0.000 1.041 192 S HN 0.355 nan 8.310 nan 0.000 0.483 193 K N 3.046 123.542 120.400 0.159 0.000 2.626 193 K HA 0.338 4.657 4.320 -0.002 0.000 0.223 193 K C -1.296 175.344 176.600 0.066 0.000 0.992 193 K CA -0.216 56.143 56.287 0.121 0.000 1.024 193 K CB 0.339 32.888 32.500 0.080 0.000 1.225 193 K HN 0.695 nan 8.250 nan 0.000 0.498 194 N N 0.932 119.658 118.700 0.043 0.000 2.262 194 N HA 0.340 5.079 4.740 -0.002 0.000 0.295 194 N C -1.389 173.936 175.510 -0.308 0.000 1.161 194 N CA -0.518 52.452 53.050 -0.134 0.000 0.767 194 N CB 1.892 40.305 38.487 -0.122 0.000 1.499 194 N HN 0.502 nan 8.380 nan 0.000 0.476 195 S N 0.737 116.170 115.700 -0.445 0.000 2.532 195 S HA 0.612 5.081 4.470 -0.002 0.000 0.301 195 S C -1.352 172.875 174.600 -0.622 0.000 1.083 195 S CA -0.576 57.399 58.200 -0.375 0.000 1.025 195 S CB 1.155 64.263 63.200 -0.153 0.000 1.056 195 S HN 0.480 nan 8.310 nan 0.000 0.494 196 Y N -0.131 120.176 120.300 0.012 0.000 2.545 196 Y HA 0.572 5.121 4.550 -0.002 0.000 0.348 196 Y C 0.619 176.568 175.900 0.083 0.000 1.002 196 Y CA -1.048 57.078 58.100 0.044 0.000 1.039 196 Y CB 1.969 40.456 38.460 0.045 0.000 1.271 196 Y HN 0.724 nan 8.280 nan 0.000 0.467 197 S N 1.275 117.150 115.700 0.291 0.000 2.509 197 S HA 0.208 4.676 4.470 -0.002 0.000 0.287 197 S C 1.073 175.829 174.600 0.261 0.000 1.248 197 S CA 0.233 58.596 58.200 0.271 0.000 1.089 197 S CB 0.144 63.590 63.200 0.409 0.000 0.900 197 S HN 0.851 nan 8.310 nan 0.000 0.496 198 A N 4.476 127.393 122.820 0.162 0.000 2.015 198 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 198 A C 1.941 179.580 177.584 0.092 0.000 1.163 198 A CA 1.494 53.600 52.037 0.114 0.000 0.646 198 A CB -0.521 18.515 19.000 0.061 0.000 0.806 198 A HN 0.995 nan 8.150 nan 0.000 0.448 199 E N -1.774 118.466 120.200 0.067 0.000 2.152 199 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 199 E C 1.637 178.221 176.600 -0.027 0.000 0.983 199 E CA 1.120 57.508 56.400 -0.019 0.000 0.818 199 E CB -0.500 29.144 29.700 -0.094 0.000 0.758 199 E HN 0.706 nan 8.360 nan 0.000 0.467 200 Y N 0.678 121.044 120.300 0.110 0.000 2.337 200 Y HA 0.018 4.567 4.550 -0.002 0.000 0.293 200 Y C 2.076 178.094 175.900 0.196 0.000 1.123 200 Y CA 0.709 58.910 58.100 0.167 0.000 1.201 200 Y CB 0.223 38.819 38.460 0.226 0.000 1.011 200 Y HN 0.027 nan 8.280 nan 0.000 0.545 201 L N -0.589 120.835 121.223 0.336 0.000 2.072 201 L HA -0.209 4.130 4.340 -0.002 0.000 0.205 201 L C 2.262 179.206 176.870 0.123 0.000 1.079 201 L CA 1.268 56.270 54.840 0.270 0.000 0.752 201 L CB -0.448 41.751 42.059 0.233 0.000 0.906 201 L HN 0.220 nan 8.230 nan 0.000 0.436 202 D N 0.235 120.677 120.400 0.071 0.000 2.182 202 D HA -0.225 4.414 4.640 -0.002 0.000 0.201 202 D C 1.381 177.672 176.300 -0.015 0.000 0.986 202 D CA 1.289 55.297 54.000 0.012 0.000 0.847 202 D CB 0.132 40.928 40.800 -0.006 0.000 0.942 202 D HN 0.329 nan 8.370 nan 0.000 0.467 203 D N -0.102 120.287 120.400 -0.020 0.000 2.117 203 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 203 D C 1.997 178.229 176.300 -0.112 0.000 0.987 203 D CA 0.480 54.444 54.000 -0.059 0.000 0.829 203 D CB -0.055 40.723 40.800 -0.036 0.000 0.961 203 D HN 0.165 nan 8.370 nan 0.000 0.460 204 V N 0.816 120.635 119.914 -0.160 0.000 3.506 204 V HA 0.006 4.125 4.120 -0.002 0.000 0.263 204 V C 2.291 178.314 176.094 -0.118 0.000 1.203 204 V CA 0.199 62.342 62.300 -0.262 0.000 1.133 204 V CB -0.064 31.379 31.823 -0.633 0.000 0.802 204 V HN 0.171 nan 8.190 nan 0.000 0.459 205 L N 0.965 122.176 121.223 -0.020 0.000 2.089 205 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 205 L C 2.673 179.515 176.870 -0.048 0.000 1.079 205 L CA 2.060 56.920 54.840 0.033 0.000 0.758 205 L CB -0.826 41.245 42.059 0.021 0.000 0.891 205 L HN 0.608 nan 8.230 nan 0.000 0.433 206 S N -0.212 115.427 115.700 -0.101 0.000 2.465 206 S HA -0.146 4.323 4.470 -0.002 0.000 0.241 206 S C 1.790 176.254 174.600 -0.226 0.000 1.000 206 S CA 0.900 59.022 58.200 -0.130 0.000 0.964 206 S CB -0.603 62.527 63.200 -0.115 0.000 0.763 206 S HN 0.457 nan 8.310 nan 0.000 0.512 207 L N 1.980 122.984 121.223 -0.364 0.000 2.291 207 L HA -0.009 4.329 4.340 -0.002 0.000 0.214 207 L C 2.731 179.017 176.870 -0.974 0.000 1.120 207 L CA 1.302 55.700 54.840 -0.737 0.000 0.799 207 L CB -1.164 40.285 42.059 -1.017 0.000 0.925 207 L HN 0.560 nan 8.230 nan 0.000 0.446 208 T N -3.759 110.526 114.554 -0.449 0.000 3.227 208 T HA -0.087 4.262 4.350 -0.002 0.000 0.257 208 T C 1.272 175.949 174.700 -0.039 0.000 1.162 208 T CA 0.514 62.597 62.100 -0.028 0.000 1.051 208 T CB -0.215 68.795 68.868 0.237 0.000 0.953 208 T HN 0.258 nan 8.240 nan 0.000 0.535 209 K N 0.142 120.460 120.400 -0.138 0.000 2.498 209 K HA 0.411 4.730 4.320 -0.002 0.000 0.207 209 K C 0.882 177.428 176.600 -0.089 0.000 1.033 209 K CA -0.135 56.101 56.287 -0.085 0.000 1.138 209 K CB 0.280 32.731 32.500 -0.081 0.000 0.860 209 K HN 0.366 nan 8.250 nan 0.000 0.490 210 L N -0.256 120.900 121.223 -0.112 0.000 2.470 210 L HA 0.096 4.435 4.340 -0.002 0.000 0.219 210 L C 0.603 177.483 176.870 0.016 0.000 1.071 210 L CA 0.067 54.865 54.840 -0.070 0.000 0.850 210 L CB 0.551 42.527 42.059 -0.137 0.000 1.040 210 L HN 0.028 nan 8.230 nan 0.000 0.475 211 S N -2.970 112.774 115.700 0.073 0.000 2.618 211 S HA 0.337 4.806 4.470 -0.002 0.000 0.277 211 S C -0.317 174.329 174.600 0.077 0.000 1.138 211 S CA -0.785 57.481 58.200 0.109 0.000 0.844 211 S CB 1.882 65.189 63.200 0.178 0.000 1.127 211 S HN -0.121 nan 8.310 nan 0.000 0.474 212 D N -0.247 120.184 120.400 0.051 0.000 2.183 212 D HA 0.158 4.797 4.640 -0.002 0.000 0.203 212 D C -0.509 175.607 176.300 -0.308 0.000 0.969 212 D CA 1.623 55.548 54.000 -0.124 0.000 0.842 212 D CB -0.109 40.612 40.800 -0.132 0.000 0.957 212 D HN 0.551 nan 8.370 nan 0.000 0.484 213 Y N -1.059 119.265 120.300 0.039 0.000 2.485 213 Y HA 0.500 5.049 4.550 -0.002 0.000 0.345 213 Y C -0.321 175.543 175.900 -0.060 0.000 0.998 213 Y CA -1.219 56.875 58.100 -0.010 0.000 1.059 213 Y CB 2.185 40.632 38.460 -0.021 0.000 1.234 213 Y HN -0.384 nan 8.280 nan 0.000 0.461 214 V N 3.514 123.405 119.914 -0.038 0.000 2.487 214 V HA 0.409 4.528 4.120 -0.002 0.000 0.298 214 V C -0.775 175.129 176.094 -0.316 0.000 1.028 214 V CA -1.081 60.995 62.300 -0.374 0.000 0.860 214 V CB 1.505 32.872 31.823 -0.760 0.000 0.991 214 V HN 0.782 nan 8.190 nan 0.000 0.427 215 K N 7.033 127.270 120.400 -0.271 0.000 2.111 215 K HA 0.329 4.648 4.320 -0.002 0.000 0.249 215 K C 0.013 176.433 176.600 -0.301 0.000 1.157 215 K CA -0.284 55.876 56.287 -0.212 0.000 1.048 215 K CB 0.106 32.527 32.500 -0.131 0.000 1.498 215 K HN 0.787 nan 8.250 nan 0.000 0.344 216 I N 2.295 122.681 120.570 -0.308 0.000 2.505 216 I HA 0.034 4.203 4.170 -0.002 0.000 0.287 216 I C -1.031 175.029 176.117 -0.094 0.000 1.104 216 I CA 0.386 61.541 61.300 -0.243 0.000 1.387 216 I CB 0.534 38.410 38.000 -0.206 0.000 1.404 216 I HN 0.361 nan 8.210 nan 0.000 0.528 217 S N 7.941 123.551 115.700 -0.149 0.000 2.557 217 S HA 0.788 5.257 4.470 -0.002 0.000 0.291 217 S C -0.769 173.876 174.600 0.076 0.000 1.116 217 S CA -0.522 57.543 58.200 -0.225 0.000 0.992 217 S CB 1.511 64.248 63.200 -0.772 0.000 1.028 217 S HN 0.676 nan 8.310 nan 0.000 0.484 218 F N -0.594 119.417 119.950 0.102 0.000 3.052 218 F HA 0.975 5.501 4.527 -0.002 0.000 0.323 218 F C -0.148 175.792 175.800 0.234 0.000 1.178 218 F CA -0.839 57.286 58.000 0.209 0.000 0.892 218 F CB 0.783 39.889 39.000 0.176 0.000 1.416 218 F HN 0.825 nan 8.300 nan 0.000 0.488 219 G N 0.016 109.088 108.800 0.453 0.000 2.559 219 G HA2 0.340 4.299 3.960 -0.002 0.000 0.291 219 G HA3 0.340 4.299 3.960 -0.002 0.000 0.291 219 G C -2.299 172.764 174.900 0.273 0.000 1.424 219 G CA -1.231 44.009 45.100 0.234 0.000 0.786 219 G HN 0.654 nan 8.290 nan 0.000 0.485 220 N N 0.640 119.426 118.700 0.143 0.000 2.475 220 N HA 0.231 4.970 4.740 -0.002 0.000 0.267 220 N C 0.652 176.199 175.510 0.061 0.000 1.169 220 N CA 0.428 53.535 53.050 0.094 0.000 0.947 220 N CB 1.077 39.595 38.487 0.052 0.000 1.061 220 N HN 0.693 nan 8.380 nan 0.000 0.466 221 Q N -0.939 118.887 119.800 0.044 0.000 2.393 221 Q HA -0.269 4.070 4.340 -0.002 0.000 0.235 221 Q C -0.703 175.328 176.000 0.052 0.000 0.823 221 Q CA 1.384 57.203 55.803 0.026 0.000 1.284 221 Q CB -0.971 27.772 28.738 0.008 0.000 1.669 221 Q HN 0.566 nan 8.270 nan 0.000 0.597 222 K N 0.307 120.773 120.400 0.110 0.000 2.208 222 K HA 0.526 4.845 4.320 -0.002 0.000 0.247 222 K C -2.596 174.168 176.600 0.273 0.000 0.953 222 K CA -2.300 54.067 56.287 0.134 0.000 0.837 222 K CB 1.593 34.152 32.500 0.099 0.000 1.131 222 K HN -0.225 nan 8.250 nan 0.000 0.431 223 P HA 0.058 nan 4.420 nan 0.000 0.274 223 P C -1.020 176.423 177.300 0.238 0.000 1.231 223 P CA -0.661 62.601 63.100 0.270 0.000 0.790 223 P CB 0.462 32.236 31.700 0.124 0.000 0.951 224 L N 2.154 123.282 121.223 -0.158 0.000 2.331 224 L HA 0.283 4.622 4.340 -0.002 0.000 0.278 224 L C -0.151 176.606 176.870 -0.188 0.000 1.106 224 L CA 0.440 55.058 54.840 -0.370 0.000 0.824 224 L CB 0.020 41.358 42.059 -1.202 0.000 1.142 224 L HN 0.307 nan 8.230 nan 0.000 0.443 225 Q N 5.461 125.198 119.800 -0.106 0.000 2.327 225 Q HA 0.429 4.768 4.340 -0.002 0.000 0.270 225 Q C -1.783 174.094 176.000 -0.204 0.000 1.022 225 Q CA -0.621 55.090 55.803 -0.152 0.000 0.773 225 Q CB 1.346 29.940 28.738 -0.241 0.000 1.251 225 Q HN 0.738 nan 8.270 nan 0.000 0.457 226 L N 4.657 125.806 121.223 -0.123 0.000 2.262 226 L HA 0.465 4.804 4.340 -0.002 0.000 0.288 226 L C -0.609 176.113 176.870 -0.247 0.000 1.035 226 L CA -0.545 54.126 54.840 -0.282 0.000 0.820 226 L CB 0.522 42.487 42.059 -0.156 0.000 1.204 226 L HN 0.522 nan 8.230 nan 0.000 0.424 227 F N 3.821 123.443 119.950 -0.546 0.000 2.411 227 F HA 0.492 5.018 4.527 -0.002 0.000 0.352 227 F C -0.692 174.811 175.800 -0.495 0.000 1.123 227 F CA -0.481 57.307 58.000 -0.353 0.000 1.044 227 F CB 0.899 39.736 39.000 -0.272 0.000 1.135 227 F HN 0.171 nan 8.300 nan 0.000 0.461 228 F N 5.403 125.113 119.950 -0.400 0.000 2.307 228 F HA 0.309 4.835 4.527 -0.002 0.000 0.369 228 F C 0.299 175.913 175.800 -0.310 0.000 1.076 228 F CA -0.740 57.112 58.000 -0.247 0.000 1.149 228 F CB 0.221 39.109 39.000 -0.186 0.000 1.410 228 F HN 0.432 nan 8.300 nan 0.000 0.481 232 G N 0.251 109.068 108.800 0.028 0.000 2.299 232 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.237 232 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.237 232 G C 0.821 175.728 174.900 0.012 0.000 1.027 232 G CA 0.480 45.591 45.100 0.018 0.000 0.619 232 G HN 1.614 nan 8.290 nan 0.000 0.513 233 G N -0.861 107.951 108.800 0.019 0.000 2.173 233 G HA2 0.382 4.341 3.960 -0.002 0.000 0.142 233 G HA3 0.382 4.341 3.960 -0.002 0.000 0.142 233 G C 0.953 175.864 174.900 0.019 0.000 1.019 233 G CA 0.823 45.938 45.100 0.025 0.000 0.699 233 G HN 1.986 nan 8.290 nan 0.000 0.495 234 G N 0.592 109.394 108.800 0.002 0.000 2.354 234 G HA2 0.478 4.436 3.960 -0.002 0.000 0.266 234 G HA3 0.478 4.436 3.960 -0.002 0.000 0.266 234 G C -0.017 174.851 174.900 -0.053 0.000 1.242 234 G CA -0.082 45.005 45.100 -0.021 0.000 0.923 234 G HN 0.348 nan 8.290 nan 0.000 0.476 235 K N 2.548 122.901 120.400 -0.078 0.000 2.464 235 K HA 0.379 4.697 4.320 -0.002 0.000 0.252 235 K C -0.819 175.645 176.600 -0.227 0.000 1.000 235 K CA -0.544 55.612 56.287 -0.219 0.000 0.951 235 K CB 2.268 34.730 32.500 -0.064 0.000 1.183 235 K HN 0.265 nan 8.250 nan 0.000 0.445 236 V N 2.698 122.444 119.914 -0.279 0.000 2.398 236 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 236 V C -0.103 175.915 176.094 -0.126 0.000 1.026 236 V CA -0.576 61.645 62.300 -0.131 0.000 0.868 236 V CB 1.642 33.425 31.823 -0.068 0.000 0.982 236 V HN 0.698 nan 8.190 nan 0.000 0.443 237 T N 4.276 118.825 114.554 -0.007 0.000 2.887 237 T HA 0.627 4.976 4.350 -0.002 0.000 0.288 237 T C -1.428 173.420 174.700 0.247 0.000 1.021 237 T CA -0.467 61.694 62.100 0.101 0.000 1.000 237 T CB 1.780 70.741 68.868 0.156 0.000 1.034 237 T HN 0.530 nan 8.240 nan 0.000 0.467 238 Y N 2.403 122.765 120.300 0.103 0.000 2.406 238 Y HA 0.632 5.181 4.550 -0.002 0.000 0.340 238 Y C -1.639 174.297 175.900 0.059 0.000 0.975 238 Y CA -1.835 56.321 58.100 0.093 0.000 1.056 238 Y CB 1.266 39.809 38.460 0.138 0.000 1.210 238 Y HN 0.486 nan 8.280 nan 0.000 0.448 239 L N 8.713 129.680 121.223 -0.428 0.000 2.388 239 L HA 0.470 4.809 4.340 -0.002 0.000 0.267 239 L C -2.020 174.497 176.870 -0.588 0.000 0.995 239 L CA -0.782 53.845 54.840 -0.355 0.000 0.864 239 L CB 1.034 43.038 42.059 -0.092 0.000 1.216 239 L HN 0.723 nan 8.230 nan 0.000 0.430 240 L N 4.687 125.554 121.223 -0.593 0.000 2.307 240 L HA 0.748 5.087 4.340 -0.002 0.000 0.284 240 L C 0.065 176.867 176.870 -0.114 0.000 1.023 240 L CA -0.081 54.492 54.840 -0.444 0.000 0.810 240 L CB 1.685 43.509 42.059 -0.392 0.000 1.231 240 L HN 0.659 nan 8.230 nan 0.000 0.423 241 A N 6.174 128.971 122.820 -0.037 0.000 2.322 241 A HA 0.730 5.049 4.320 -0.002 0.000 0.269 241 A C -2.427 175.289 177.584 0.220 0.000 1.094 241 A CA -1.321 50.773 52.037 0.095 0.000 0.807 241 A CB -0.474 18.530 19.000 0.007 0.000 1.047 241 A HN 0.673 nan 8.150 nan 0.000 0.487 242 P HA 0.173 nan 4.420 nan 0.000 0.269 242 P C -0.160 177.123 177.300 -0.028 0.000 1.215 242 P CA -0.159 62.903 63.100 -0.063 0.000 0.780 242 P CB 0.474 32.109 31.700 -0.109 0.000 0.898 243 K N 0.000 120.359 120.400 -0.068 0.000 2.780 243 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 243 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 243 K CB 0.000 32.502 32.500 0.004 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543