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 1q7b_1_B DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGITR DNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVG TMGNGGQANY DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRX XSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM YMV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.271 175.510 -0.399 0.000 1.280 2 N CA 0.000 52.913 53.050 -0.228 0.000 0.885 2 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 3 F N 0.565 120.521 119.950 0.009 0.000 2.772 3 F HA 0.284 4.810 4.527 -0.002 0.000 0.302 3 F C 1.098 176.897 175.800 -0.002 0.000 1.136 3 F CA -0.406 57.595 58.000 0.002 0.000 1.322 3 F CB 0.233 39.237 39.000 0.006 0.000 0.967 3 F HN 0.244 nan 8.300 nan 0.000 0.513 4 E N 1.224 121.489 120.200 0.109 0.000 2.585 4 E HA 0.163 4.512 4.350 -0.002 0.000 0.252 4 E C 1.287 177.920 176.600 0.056 0.000 0.981 4 E CA 0.963 57.408 56.400 0.075 0.000 0.943 4 E CB 0.472 30.194 29.700 0.037 0.000 0.923 4 E HN 0.662 nan 8.360 nan 0.000 0.486 5 G N 4.101 112.939 108.800 0.063 0.000 2.176 5 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.232 5 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.232 5 G C 0.161 175.092 174.900 0.052 0.000 0.986 5 G CA 0.051 45.178 45.100 0.045 0.000 0.643 5 G HN 0.400 nan 8.290 nan 0.000 0.522 6 K N 0.290 120.741 120.400 0.084 0.000 2.123 6 K HA 0.720 5.038 4.320 -0.002 0.000 0.259 6 K C 0.136 176.767 176.600 0.051 0.000 0.960 6 K CA -0.681 55.657 56.287 0.086 0.000 0.872 6 K CB 1.737 34.338 32.500 0.168 0.000 1.079 6 K HN 0.283 nan 8.250 nan 0.000 0.440 7 I N 1.731 122.317 120.570 0.027 0.000 2.362 7 I HA 0.330 4.499 4.170 -0.002 0.000 0.289 7 I C -0.246 175.835 176.117 -0.060 0.000 0.994 7 I CA -0.807 60.478 61.300 -0.024 0.000 1.158 7 I CB 1.802 39.803 38.000 0.002 0.000 1.315 7 I HN 0.500 nan 8.210 nan 0.000 0.451 8 A N 6.835 129.581 122.820 -0.122 0.000 2.342 8 A HA 0.786 5.104 4.320 -0.002 0.000 0.323 8 A C -1.257 176.235 177.584 -0.152 0.000 1.125 8 A CA -0.506 51.452 52.037 -0.131 0.000 0.785 8 A CB 1.555 20.450 19.000 -0.176 0.000 1.221 8 A HN 0.591 nan 8.150 nan 0.000 0.463 9 L N 3.325 124.479 121.223 -0.116 0.000 2.298 9 L HA 0.686 5.024 4.340 -0.002 0.000 0.284 9 L C -1.204 175.612 176.870 -0.089 0.000 1.013 9 L CA -0.257 54.517 54.840 -0.111 0.000 0.824 9 L CB 1.590 43.596 42.059 -0.087 0.000 1.221 9 L HN 0.364 nan 8.230 nan 0.000 0.418 10 V N 3.916 123.778 119.914 -0.087 0.000 2.350 10 V HA 0.439 4.557 4.120 -0.002 0.000 0.285 10 V C 0.319 176.385 176.094 -0.047 0.000 1.014 10 V CA -0.393 61.870 62.300 -0.061 0.000 0.831 10 V CB 1.497 33.289 31.823 -0.052 0.000 1.000 10 V HN 0.868 nan 8.190 nan 0.000 0.433 11 T N 0.878 115.408 114.554 -0.041 0.000 2.897 11 T HA 0.532 4.881 4.350 -0.002 0.000 0.294 11 T C 0.937 175.625 174.700 -0.019 0.000 1.004 11 T CA 0.388 62.467 62.100 -0.034 0.000 1.106 11 T CB 1.286 70.131 68.868 -0.038 0.000 0.949 11 T HN 1.938 nan 8.240 nan 0.000 0.520 12 G N 1.558 110.352 108.800 -0.012 0.000 2.324 12 G HA2 0.050 4.008 3.960 -0.002 0.000 0.292 12 G HA3 0.050 4.008 3.960 -0.002 0.000 0.292 12 G C 0.479 175.389 174.900 0.017 0.000 1.079 12 G CA -0.163 44.938 45.100 0.002 0.000 1.026 12 G HN 1.601 nan 8.290 nan 0.000 0.506 13 A N -0.260 122.578 122.820 0.031 0.000 2.462 13 A HA 0.674 4.993 4.320 -0.002 0.000 0.261 13 A C 2.024 179.690 177.584 0.136 0.000 1.323 13 A CA 1.321 53.403 52.037 0.074 0.000 0.913 13 A CB -0.047 19.003 19.000 0.083 0.000 1.028 13 A HN 0.747 nan 8.150 nan 0.000 0.511 14 S N 0.656 116.412 115.700 0.092 0.000 2.368 14 S HA -0.038 4.430 4.470 -0.002 0.000 0.224 14 S C 1.251 175.897 174.600 0.076 0.000 1.029 14 S CA 1.410 59.676 58.200 0.110 0.000 0.988 14 S CB -0.092 63.145 63.200 0.061 0.000 0.838 14 S HN 0.910 nan 8.310 nan 0.000 0.462 15 R N -1.426 119.092 120.500 0.029 0.000 2.909 15 R HA 0.570 4.908 4.340 -0.002 0.000 0.262 15 R C 0.832 177.122 176.300 -0.016 0.000 1.095 15 R CA -0.387 55.705 56.100 -0.013 0.000 0.965 15 R CB -0.264 30.031 30.300 -0.007 0.000 1.300 15 R HN 0.183 nan 8.270 nan 0.000 0.442 16 G N 1.014 109.798 108.800 -0.026 0.000 2.652 16 G HA2 -0.384 3.574 3.960 -0.002 0.000 0.318 16 G HA3 -0.384 3.574 3.960 -0.002 0.000 0.318 16 G C 0.971 175.862 174.900 -0.015 0.000 1.295 16 G CA 0.902 45.992 45.100 -0.016 0.000 0.999 16 G HN 0.635 nan 8.290 nan 0.000 0.548 17 I N 1.471 122.040 120.570 -0.001 0.000 2.118 17 I HA -0.172 3.996 4.170 -0.002 0.000 0.241 17 I C 3.184 179.300 176.117 -0.001 0.000 1.070 17 I CA 2.100 63.401 61.300 0.002 0.000 1.327 17 I CB -0.963 37.044 38.000 0.011 0.000 1.034 17 I HN 0.642 nan 8.210 nan 0.000 0.405 18 G N 0.562 109.364 108.800 0.004 0.000 2.476 18 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.218 18 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.218 18 G C 1.779 176.692 174.900 0.020 0.000 1.164 18 G CA 1.050 46.156 45.100 0.010 0.000 0.768 18 G HN 0.328 nan 8.290 nan 0.000 0.560 19 R N 0.526 121.030 120.500 0.007 0.000 2.075 19 R HA 0.116 4.455 4.340 -0.002 0.000 0.232 19 R C 2.863 179.125 176.300 -0.064 0.000 1.126 19 R CA 1.423 57.507 56.100 -0.027 0.000 0.963 19 R CB -0.418 29.787 30.300 -0.158 0.000 0.858 19 R HN 0.267 nan 8.270 nan 0.000 0.435 20 A N 1.231 124.017 122.820 -0.057 0.000 1.908 20 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 20 A C 2.152 179.722 177.584 -0.022 0.000 1.181 20 A CA 1.524 53.534 52.037 -0.045 0.000 0.627 20 A CB -0.538 18.445 19.000 -0.028 0.000 0.818 20 A HN 0.382 nan 8.150 nan 0.000 0.445 21 I N -0.363 120.199 120.570 -0.014 0.000 2.179 21 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 21 I C 3.021 179.120 176.117 -0.030 0.000 1.088 21 I CA 1.125 62.411 61.300 -0.022 0.000 1.357 21 I CB -0.444 37.542 38.000 -0.023 0.000 1.051 21 I HN 0.370 nan 8.210 nan 0.000 0.409 22 A N 0.605 123.428 122.820 0.006 0.000 1.883 22 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 22 A C 2.206 179.822 177.584 0.053 0.000 1.186 22 A CA 1.874 53.932 52.037 0.034 0.000 0.624 22 A CB -0.673 18.411 19.000 0.140 0.000 0.822 22 A HN 0.475 nan 8.150 nan 0.000 0.444 23 E N -0.938 119.303 120.200 0.068 0.000 2.110 23 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 23 E C 2.070 178.682 176.600 0.020 0.000 0.988 23 E CA 1.529 57.961 56.400 0.053 0.000 0.804 23 E CB -0.348 29.339 29.700 -0.021 0.000 0.745 23 E HN 0.609 nan 8.360 nan 0.000 0.458 24 T N 1.678 116.232 114.554 -0.000 0.000 2.737 24 T HA -0.095 4.254 4.350 -0.002 0.000 0.265 24 T C 1.992 176.682 174.700 -0.016 0.000 1.038 24 T CA 0.778 62.882 62.100 0.007 0.000 1.144 24 T CB -0.163 68.712 68.868 0.012 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.434 25 L N 0.710 121.866 121.223 -0.111 0.000 2.083 25 L HA -0.058 4.280 4.340 -0.002 0.000 0.209 25 L C 3.045 179.841 176.870 -0.123 0.000 1.083 25 L CA 1.137 55.810 54.840 -0.280 0.000 0.752 25 L CB -0.675 41.141 42.059 -0.404 0.000 0.899 25 L HN 0.244 nan 8.230 nan 0.000 0.433 26 A N 0.166 122.956 122.820 -0.050 0.000 1.873 26 A HA -0.138 4.180 4.320 -0.002 0.000 0.215 26 A C 2.520 180.130 177.584 0.044 0.000 1.186 26 A CA 1.587 53.626 52.037 0.002 0.000 0.616 26 A CB -0.713 18.301 19.000 0.025 0.000 0.823 26 A HN 0.378 nan 8.150 nan 0.000 0.442 27 A N -0.368 122.482 122.820 0.051 0.000 2.076 27 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 27 A C 1.994 179.636 177.584 0.096 0.000 1.160 27 A CA 1.314 53.390 52.037 0.066 0.000 0.653 27 A CB -0.361 18.674 19.000 0.057 0.000 0.801 27 A HN 0.535 nan 8.150 nan 0.000 0.455 28 R N -1.511 119.075 120.500 0.142 0.000 2.426 28 R HA 0.291 4.629 4.340 -0.002 0.000 0.263 28 R C 1.077 177.534 176.300 0.262 0.000 0.961 28 R CA 0.475 56.716 56.100 0.235 0.000 1.086 28 R CB 0.044 30.595 30.300 0.418 0.000 1.186 28 R HN 0.618 nan 8.270 nan 0.000 0.537 29 G N 0.238 109.138 108.800 0.167 0.000 2.194 29 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.236 29 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.236 29 G C 0.249 175.233 174.900 0.139 0.000 0.987 29 G CA -0.093 45.093 45.100 0.143 0.000 0.635 29 G HN 0.491 nan 8.290 nan 0.000 0.520 30 A N 0.249 123.143 122.820 0.124 0.000 2.304 30 A HA 0.681 4.999 4.320 -0.002 0.000 0.271 30 A C 0.392 177.977 177.584 0.001 0.000 1.091 30 A CA -0.152 51.917 52.037 0.052 0.000 0.812 30 A CB 0.571 19.522 19.000 -0.083 0.000 1.056 30 A HN 0.130 nan 8.150 nan 0.000 0.489 31 K N 1.298 121.691 120.400 -0.012 0.000 2.248 31 K HA 0.447 4.765 4.320 -0.002 0.000 0.281 31 K C -1.039 175.455 176.600 -0.177 0.000 1.054 31 K CA -0.146 56.115 56.287 -0.043 0.000 0.903 31 K CB 1.279 33.808 32.500 0.048 0.000 1.077 31 K HN 0.387 nan 8.250 nan 0.000 0.474 32 V N 4.934 124.723 119.914 -0.208 0.000 2.513 32 V HA 0.417 4.536 4.120 -0.002 0.000 0.299 32 V C -0.137 175.751 176.094 -0.343 0.000 1.035 32 V CA -0.989 61.164 62.300 -0.244 0.000 0.889 32 V CB 1.573 33.307 31.823 -0.148 0.000 0.988 32 V HN 0.493 nan 8.190 nan 0.000 0.440 33 I N 3.957 124.323 120.570 -0.339 0.000 2.382 33 I HA 0.633 4.802 4.170 -0.002 0.000 0.285 33 I C 0.726 176.730 176.117 -0.188 0.000 1.007 33 I CA 0.293 61.402 61.300 -0.319 0.000 1.142 33 I CB 1.546 39.337 38.000 -0.349 0.000 1.289 33 I HN 0.698 nan 8.210 nan 0.000 0.453 34 G N 3.327 112.031 108.800 -0.159 0.000 2.410 34 G HA2 0.722 4.681 3.960 -0.002 0.000 0.330 34 G HA3 0.722 4.681 3.960 -0.002 0.000 0.330 34 G C -0.498 174.353 174.900 -0.082 0.000 1.142 34 G CA -0.396 44.645 45.100 -0.097 0.000 0.902 34 G HN 0.504 nan 8.290 nan 0.000 0.491 35 T N -2.185 112.340 114.554 -0.048 0.000 2.916 35 T HA 0.840 5.189 4.350 -0.002 0.000 0.292 35 T C -0.267 174.422 174.700 -0.017 0.000 1.055 35 T CA -0.223 61.854 62.100 -0.038 0.000 1.009 35 T CB 2.086 70.931 68.868 -0.038 0.000 1.118 35 T HN 1.574 nan 8.240 nan 0.000 0.497 36 A N 0.711 123.523 122.820 -0.015 0.000 2.569 36 A HA 0.755 5.074 4.320 -0.002 0.000 0.290 36 A C 0.988 178.568 177.584 -0.007 0.000 1.136 36 A CA -0.213 51.822 52.037 -0.004 0.000 0.710 36 A CB 0.921 19.924 19.000 0.004 0.000 1.303 36 A HN 1.304 nan 8.150 nan 0.000 0.413 37 T N -1.654 112.898 114.554 -0.003 0.000 3.113 37 T HA 0.249 4.598 4.350 -0.002 0.000 0.256 37 T C 0.778 175.476 174.700 -0.003 0.000 1.131 37 T CA 1.041 63.138 62.100 -0.005 0.000 1.074 37 T CB -0.641 68.225 68.868 -0.003 0.000 0.944 37 T HN 1.518 nan 8.240 nan 0.000 0.516 38 S N -0.409 115.290 115.700 -0.002 0.000 2.634 38 S HA 0.543 5.011 4.470 -0.002 0.000 0.296 38 S C 0.562 175.161 174.600 -0.002 0.000 1.104 38 S CA -0.897 57.302 58.200 -0.001 0.000 0.920 38 S CB 2.137 65.338 63.200 0.002 0.000 1.111 38 S HN -0.059 nan 8.310 nan 0.000 0.493 39 E N 1.454 121.652 120.200 -0.002 0.000 2.110 39 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 39 E C 1.293 177.891 176.600 -0.003 0.000 0.988 39 E CA 1.141 57.539 56.400 -0.003 0.000 0.804 39 E CB -0.442 29.257 29.700 -0.002 0.000 0.745 39 E HN 0.635 nan 8.360 nan 0.000 0.458 40 N N 0.342 119.043 118.700 0.001 0.000 2.171 40 N HA -0.084 4.655 4.740 -0.002 0.000 0.184 40 N C 1.923 177.437 175.510 0.006 0.000 1.021 40 N CA 1.280 54.332 53.050 0.004 0.000 0.854 40 N CB -0.635 37.855 38.487 0.007 0.000 0.994 40 N HN 0.245 nan 8.380 nan 0.000 0.426 41 G N 0.570 109.374 108.800 0.008 0.000 2.432 41 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.219 41 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.219 41 G C 1.634 176.536 174.900 0.004 0.000 1.135 41 G CA 1.080 46.188 45.100 0.014 0.000 0.767 41 G HN 0.440 nan 8.290 nan 0.000 0.550 42 A N 0.207 123.021 122.820 -0.009 0.000 1.873 42 A HA -0.037 4.282 4.320 -0.002 0.000 0.215 42 A C 2.259 179.817 177.584 -0.043 0.000 1.186 42 A CA 1.926 53.946 52.037 -0.028 0.000 0.616 42 A CB -0.501 18.486 19.000 -0.023 0.000 0.823 42 A HN 0.432 nan 8.150 nan 0.000 0.442 43 Q N -0.551 119.234 119.800 -0.025 0.000 2.124 43 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 43 Q C 2.128 178.109 176.000 -0.032 0.000 0.977 43 Q CA 1.535 57.322 55.803 -0.027 0.000 0.850 43 Q CB -0.339 28.393 28.738 -0.010 0.000 0.901 43 Q HN 0.626 nan 8.270 nan 0.000 0.429 44 A N 0.450 123.265 122.820 -0.008 0.000 1.933 44 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 44 A C 1.935 179.510 177.584 -0.015 0.000 1.175 44 A CA 1.217 53.271 52.037 0.028 0.000 0.628 44 A CB -0.558 18.484 19.000 0.069 0.000 0.814 44 A HN 0.477 nan 8.150 nan 0.000 0.444 45 I N -0.636 119.860 120.570 -0.125 0.000 2.252 45 I HA -0.193 3.975 4.170 -0.002 0.000 0.245 45 I C 2.659 178.416 176.117 -0.601 0.000 1.102 45 I CA 1.280 62.279 61.300 -0.500 0.000 1.385 45 I CB -0.273 37.551 38.000 -0.293 0.000 1.064 45 I HN 0.215 nan 8.210 nan 0.000 0.414 46 S N 0.479 116.014 115.700 -0.275 0.000 2.370 46 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 46 S C 1.583 176.089 174.600 -0.157 0.000 1.033 46 S CA 1.475 59.564 58.200 -0.186 0.000 1.011 46 S CB -0.323 62.828 63.200 -0.082 0.000 0.852 46 S HN 0.425 nan 8.310 nan 0.000 0.457 47 D N 0.622 120.957 120.400 -0.108 0.000 2.092 47 D HA -0.125 4.513 4.640 -0.002 0.000 0.193 47 D C 1.876 178.188 176.300 0.022 0.000 0.994 47 D CA 1.500 55.486 54.000 -0.023 0.000 0.828 47 D CB -0.454 40.361 40.800 0.026 0.000 0.963 47 D HN 0.704 nan 8.370 nan 0.000 0.450 48 Y N 0.172 120.474 120.300 0.003 0.000 2.337 48 Y HA 0.135 4.683 4.550 -0.002 0.000 0.293 48 Y C 2.067 177.968 175.900 0.002 0.000 1.123 48 Y CA 0.491 58.592 58.100 0.002 0.000 1.201 48 Y CB -0.925 37.534 38.460 -0.002 0.000 1.011 48 Y HN -0.098 nan 8.280 nan 0.000 0.545 49 L N 0.436 121.548 121.223 -0.184 0.000 2.217 49 L HA 0.079 4.417 4.340 -0.002 0.000 0.211 49 L C 2.151 179.019 176.870 -0.004 0.000 1.107 49 L CA 0.846 55.641 54.840 -0.074 0.000 0.783 49 L CB -1.117 40.793 42.059 -0.249 0.000 0.919 49 L HN 0.648 nan 8.230 nan 0.000 0.442 50 G N 0.341 109.132 108.800 -0.015 0.000 2.634 50 G HA2 -0.464 3.494 3.960 -0.002 0.000 0.309 50 G HA3 -0.464 3.494 3.960 -0.002 0.000 0.309 50 G C 0.884 175.799 174.900 0.025 0.000 1.265 50 G CA 0.539 45.648 45.100 0.015 0.000 0.998 50 G HN 0.422 nan 8.290 nan 0.000 0.551 51 A N -0.147 122.695 122.820 0.036 0.000 2.209 51 A HA 0.164 4.483 4.320 -0.002 0.000 0.212 51 A C 1.853 179.476 177.584 0.065 0.000 1.158 51 A CA 1.826 53.892 52.037 0.048 0.000 0.742 51 A CB -0.288 18.735 19.000 0.039 0.000 0.790 51 A HN 0.542 nan 8.150 nan 0.000 0.472 52 N N -0.262 118.470 118.700 0.052 0.000 2.280 52 N HA 0.243 4.982 4.740 -0.002 0.000 0.192 52 N C 0.680 176.203 175.510 0.023 0.000 1.109 52 N CA 1.020 54.099 53.050 0.048 0.000 0.855 52 N CB 0.870 39.380 38.487 0.039 0.000 0.974 52 N HN 0.525 nan 8.380 nan 0.000 0.482 53 G N -0.441 108.375 108.800 0.027 0.000 2.348 53 G HA2 0.342 4.300 3.960 -0.002 0.000 0.296 53 G HA3 0.342 4.300 3.960 -0.002 0.000 0.296 53 G C -1.777 173.115 174.900 -0.013 0.000 1.258 53 G CA -0.549 44.516 45.100 -0.059 0.000 0.868 53 G HN 0.034 nan 8.290 nan 0.000 0.488 54 K N -1.030 119.297 120.400 -0.123 0.000 2.568 54 K HA 0.595 4.914 4.320 -0.002 0.000 0.273 54 K C -0.734 175.787 176.600 -0.133 0.000 0.951 54 K CA -0.358 55.899 56.287 -0.049 0.000 0.854 54 K CB 1.923 34.521 32.500 0.162 0.000 1.424 54 K HN 1.104 nan 8.250 nan 0.000 0.427 55 G N 2.820 111.552 108.800 -0.115 0.000 2.356 55 G HA2 0.661 4.619 3.960 -0.002 0.000 0.322 55 G HA3 0.661 4.619 3.960 -0.002 0.000 0.322 55 G C -1.165 173.700 174.900 -0.058 0.000 1.125 55 G CA -0.618 44.410 45.100 -0.119 0.000 0.885 55 G HN 0.386 nan 8.290 nan 0.000 0.467 56 L N 1.476 122.668 121.223 -0.051 0.000 2.388 56 L HA 0.497 4.836 4.340 -0.002 0.000 0.264 56 L C -0.050 176.804 176.870 -0.025 0.000 0.998 56 L CA -0.924 53.900 54.840 -0.026 0.000 0.817 56 L CB 2.746 44.794 42.059 -0.018 0.000 1.338 56 L HN 0.516 nan 8.230 nan 0.000 0.414 57 M N 3.762 123.352 119.600 -0.016 0.000 2.162 57 M HA 0.476 4.955 4.480 -0.002 0.000 0.356 57 M C -1.564 174.727 176.300 -0.015 0.000 1.303 57 M CA -0.228 55.064 55.300 -0.014 0.000 1.116 57 M CB 0.915 33.510 32.600 -0.009 0.000 1.632 57 M HN 0.476 nan 8.290 nan 0.000 0.469 58 L N 5.996 127.209 121.223 -0.017 0.000 2.482 58 L HA 0.547 4.885 4.340 -0.002 0.000 0.263 58 L C -1.769 175.089 176.870 -0.019 0.000 0.957 58 L CA -0.304 54.523 54.840 -0.020 0.000 0.836 58 L CB 2.153 44.196 42.059 -0.027 0.000 1.324 58 L HN 0.771 nan 8.230 nan 0.000 0.406 59 N N 2.991 121.679 118.700 -0.020 0.000 2.518 59 N HA 0.240 4.978 4.740 -0.002 0.000 0.254 59 N C 0.703 176.198 175.510 -0.025 0.000 0.979 59 N CA -0.160 52.879 53.050 -0.019 0.000 0.930 59 N CB 1.639 40.118 38.487 -0.014 0.000 1.152 59 N HN 0.601 nan 8.380 nan 0.000 0.505 60 V N 1.455 121.351 119.914 -0.030 0.000 3.241 60 V HA -0.067 4.052 4.120 -0.002 0.000 0.269 60 V C 1.498 177.570 176.094 -0.036 0.000 1.151 60 V CA 2.013 64.289 62.300 -0.040 0.000 1.158 60 V CB -1.414 30.381 31.823 -0.047 0.000 0.764 60 V HN 0.733 nan 8.190 nan 0.000 0.508 61 T N -3.536 111.002 114.554 -0.026 0.000 3.060 61 T HA 0.141 4.490 4.350 -0.002 0.000 0.249 61 T C 0.465 175.158 174.700 -0.011 0.000 1.079 61 T CA 0.481 62.570 62.100 -0.018 0.000 1.013 61 T CB -0.098 68.760 68.868 -0.016 0.000 0.975 61 T HN 0.507 nan 8.240 nan 0.000 0.518 62 D N 1.827 122.219 120.400 -0.014 0.000 2.441 62 D HA 0.399 5.037 4.640 -0.002 0.000 0.231 62 D C -1.910 174.381 176.300 -0.014 0.000 1.073 62 D CA -2.701 51.293 54.000 -0.010 0.000 0.850 62 D CB 2.019 42.814 40.800 -0.009 0.000 1.062 62 D HN -0.107 nan 8.370 nan 0.000 0.524 63 P HA -0.192 nan 4.420 nan 0.000 0.216 63 P C 0.990 178.279 177.300 -0.017 0.000 1.157 63 P CA 1.812 64.903 63.100 -0.015 0.000 0.880 63 P CB 0.270 31.970 31.700 -0.001 0.000 0.791 64 A N -1.017 121.797 122.820 -0.010 0.000 1.930 64 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 64 A C 2.501 180.077 177.584 -0.012 0.000 1.175 64 A CA 2.113 54.144 52.037 -0.009 0.000 0.627 64 A CB -1.593 17.404 19.000 -0.005 0.000 0.815 64 A HN 0.217 nan 8.150 nan 0.000 0.443 65 S N -0.259 115.433 115.700 -0.014 0.000 2.356 65 S HA -0.127 4.342 4.470 -0.002 0.000 0.223 65 S C 1.924 176.511 174.600 -0.021 0.000 1.032 65 S CA 1.431 59.622 58.200 -0.015 0.000 1.005 65 S CB -0.528 62.663 63.200 -0.016 0.000 0.867 65 S HN 0.487 nan 8.310 nan 0.000 0.449 66 I N 1.513 122.066 120.570 -0.029 0.000 2.163 66 I HA -0.154 4.014 4.170 -0.002 0.000 0.243 66 I C 2.683 178.780 176.117 -0.033 0.000 1.085 66 I CA 1.347 62.624 61.300 -0.038 0.000 1.347 66 I CB -0.396 37.571 38.000 -0.055 0.000 1.044 66 I HN 0.291 nan 8.210 nan 0.000 0.408 67 E N 0.217 120.400 120.200 -0.028 0.000 2.110 67 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 67 E C 2.284 178.876 176.600 -0.013 0.000 0.988 67 E CA 1.375 57.762 56.400 -0.022 0.000 0.804 67 E CB -0.412 29.277 29.700 -0.019 0.000 0.745 67 E HN 0.357 nan 8.360 nan 0.000 0.458 68 S N 0.210 115.903 115.700 -0.011 0.000 2.355 68 S HA -0.109 4.360 4.470 -0.002 0.000 0.222 68 S C 2.166 176.765 174.600 -0.001 0.000 1.031 68 S CA 1.188 59.385 58.200 -0.005 0.000 0.993 68 S CB -0.155 63.042 63.200 -0.005 0.000 0.859 68 S HN 0.064 nan 8.310 nan 0.000 0.453 69 V N 2.090 122.000 119.914 -0.006 0.000 2.343 69 V HA -0.143 3.976 4.120 -0.002 0.000 0.247 69 V C 2.429 178.525 176.094 0.004 0.000 1.051 69 V CA 1.874 64.172 62.300 -0.003 0.000 1.036 69 V CB -0.659 31.155 31.823 -0.016 0.000 0.654 69 V HN 0.480 nan 8.190 nan 0.000 0.451 70 L N -0.336 120.884 121.223 -0.005 0.000 2.083 70 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 70 L C 2.567 179.447 176.870 0.016 0.000 1.083 70 L CA 1.921 56.762 54.840 0.001 0.000 0.752 70 L CB -0.494 41.558 42.059 -0.012 0.000 0.899 70 L HN 0.431 nan 8.230 nan 0.000 0.433 71 E N 0.495 120.702 120.200 0.011 0.000 2.077 71 E HA -0.234 4.114 4.350 -0.002 0.000 0.193 71 E C 2.152 178.768 176.600 0.027 0.000 0.989 71 E CA 1.161 57.570 56.400 0.015 0.000 0.800 71 E CB 0.164 29.868 29.700 0.006 0.000 0.746 71 E HN 0.350 nan 8.360 nan 0.000 0.452 72 K N 0.225 120.645 120.400 0.032 0.000 2.063 72 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 72 K C 2.206 178.868 176.600 0.103 0.000 1.048 72 K CA 1.511 57.828 56.287 0.050 0.000 0.928 72 K CB -0.161 32.368 32.500 0.050 0.000 0.713 72 K HN 0.261 nan 8.250 nan 0.000 0.442 73 I N 0.835 121.477 120.570 0.120 0.000 2.226 73 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 73 I C 2.331 178.565 176.117 0.196 0.000 1.100 73 I CA 1.250 62.678 61.300 0.213 0.000 1.374 73 I CB -0.259 37.796 38.000 0.092 0.000 1.057 73 I HN 0.150 nan 8.210 nan 0.000 0.413 74 R N 0.769 121.327 120.500 0.097 0.000 2.115 74 R HA -0.076 4.262 4.340 -0.002 0.000 0.230 74 R C 2.344 178.669 176.300 0.041 0.000 1.111 74 R CA 1.356 57.496 56.100 0.066 0.000 0.976 74 R CB -0.336 29.985 30.300 0.036 0.000 0.870 74 R HN 0.356 nan 8.270 nan 0.000 0.445 75 A N 0.600 123.435 122.820 0.026 0.000 2.016 75 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 75 A C 1.891 179.434 177.584 -0.069 0.000 1.162 75 A CA 1.000 53.029 52.037 -0.015 0.000 0.662 75 A CB -0.022 18.969 19.000 -0.015 0.000 0.812 75 A HN 0.337 nan 8.150 nan 0.000 0.450 76 E N -2.256 117.885 120.200 -0.098 0.000 2.244 76 E HA 0.101 4.450 4.350 -0.002 0.000 0.196 76 E C 1.056 177.305 176.600 -0.584 0.000 0.939 76 E CA 0.371 56.549 56.400 -0.369 0.000 0.884 76 E CB 0.132 29.523 29.700 -0.514 0.000 0.850 76 E HN 0.556 nan 8.360 nan 0.000 0.481 77 F N -0.534 119.408 119.950 -0.013 0.000 2.549 77 F HA 0.457 4.983 4.527 -0.002 0.000 0.275 77 F C 1.198 176.994 175.800 -0.007 0.000 0.990 77 F CA 0.473 58.466 58.000 -0.011 0.000 1.274 77 F CB 0.934 39.926 39.000 -0.013 0.000 1.064 77 F HN 0.170 nan 8.300 nan 0.000 0.715 78 G N -0.065 108.851 108.800 0.192 0.000 2.278 78 G HA2 0.036 3.995 3.960 -0.002 0.000 0.265 78 G HA3 0.036 3.995 3.960 -0.002 0.000 0.265 78 G C -1.503 173.449 174.900 0.087 0.000 1.329 78 G CA -1.073 44.089 45.100 0.103 0.000 1.017 78 G HN -0.137 nan 8.290 nan 0.000 0.472 79 E N -0.135 120.100 120.200 0.058 0.000 2.331 79 E HA 0.452 4.801 4.350 -0.002 0.000 0.272 79 E C 0.378 177.000 176.600 0.036 0.000 1.036 79 E CA -0.445 55.980 56.400 0.041 0.000 0.864 79 E CB 1.789 31.509 29.700 0.033 0.000 1.035 79 E HN 0.466 nan 8.360 nan 0.000 0.408 80 V N 3.778 123.704 119.914 0.020 0.000 2.521 80 V HA -0.036 4.083 4.120 -0.002 0.000 0.286 80 V C 1.033 177.141 176.094 0.023 0.000 1.034 80 V CA 0.296 62.599 62.300 0.005 0.000 1.045 80 V CB 0.603 32.417 31.823 -0.015 0.000 0.974 80 V HN 0.582 nan 8.190 nan 0.000 0.480 81 D N 3.763 124.184 120.400 0.034 0.000 2.324 81 D HA 0.221 4.860 4.640 -0.002 0.000 0.212 81 D C 0.369 176.712 176.300 0.072 0.000 0.984 81 D CA 0.924 54.971 54.000 0.078 0.000 0.885 81 D CB 0.971 41.832 40.800 0.102 0.000 0.996 81 D HN 0.416 nan 8.370 nan 0.000 0.505 82 I N 1.724 122.310 120.570 0.027 0.000 2.447 82 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 82 I C -1.164 174.935 176.117 -0.031 0.000 1.023 82 I CA -0.899 60.403 61.300 0.003 0.000 1.083 82 I CB 2.588 40.575 38.000 -0.023 0.000 1.245 82 I HN -0.206 nan 8.210 nan 0.000 0.434 83 L N 8.616 129.824 121.223 -0.024 0.000 2.305 83 L HA 0.625 4.964 4.340 -0.002 0.000 0.284 83 L C -1.014 175.836 176.870 -0.033 0.000 1.013 83 L CA -0.348 54.473 54.840 -0.033 0.000 0.819 83 L CB 1.635 43.681 42.059 -0.022 0.000 1.227 83 L HN 0.321 nan 8.230 nan 0.000 0.417 84 V N 5.305 125.193 119.914 -0.044 0.000 2.326 84 V HA 0.423 4.542 4.120 -0.002 0.000 0.281 84 V C -0.270 175.802 176.094 -0.036 0.000 1.015 84 V CA -0.720 61.557 62.300 -0.038 0.000 0.823 84 V CB 1.101 32.896 31.823 -0.047 0.000 1.009 84 V HN 0.721 nan 8.190 nan 0.000 0.436 85 N N 4.665 123.346 118.700 -0.031 0.000 2.508 85 N HA 0.111 4.850 4.740 -0.002 0.000 0.253 85 N C 0.766 176.255 175.510 -0.035 0.000 1.145 85 N CA 0.080 53.107 53.050 -0.038 0.000 0.973 85 N CB 0.742 39.203 38.487 -0.043 0.000 1.305 85 N HN 0.706 nan 8.380 nan 0.000 0.506 86 N N 1.228 119.910 118.700 -0.030 0.000 2.348 86 N HA 0.004 4.743 4.740 -0.002 0.000 0.183 86 N C 0.063 175.564 175.510 -0.015 0.000 1.094 86 N CA -0.179 52.859 53.050 -0.019 0.000 0.885 86 N CB 0.535 39.015 38.487 -0.012 0.000 1.065 86 N HN 0.376 nan 8.380 nan 0.000 0.472 87 A N 0.669 123.476 122.820 -0.021 0.000 2.567 87 A HA 0.463 4.782 4.320 -0.002 0.000 0.240 87 A C 0.525 178.100 177.584 -0.015 0.000 1.053 87 A CA 0.822 52.849 52.037 -0.017 0.000 0.755 87 A CB -0.238 18.746 19.000 -0.026 0.000 0.978 87 A HN 0.400 nan 8.150 nan 0.000 0.507 88 G N 0.630 109.432 108.800 0.003 0.000 2.579 88 G HA2 0.596 4.555 3.960 -0.002 0.000 0.292 88 G HA3 0.596 4.555 3.960 -0.002 0.000 0.292 88 G C -0.878 174.049 174.900 0.046 0.000 1.484 88 G CA -0.074 45.040 45.100 0.023 0.000 0.813 88 G HN 1.609 nan 8.290 nan 0.000 0.515 89 I N -2.187 118.425 120.570 0.071 0.000 3.279 89 I HA 0.946 5.115 4.170 -0.002 0.000 0.315 89 I C -0.348 175.819 176.117 0.082 0.000 1.225 89 I CA -1.192 60.139 61.300 0.051 0.000 0.947 89 I CB 2.295 40.305 38.000 0.017 0.000 1.293 89 I HN 0.744 nan 8.210 nan 0.000 0.468 90 T N -0.122 114.426 114.554 -0.010 0.000 2.906 90 T HA 0.687 5.035 4.350 -0.002 0.000 0.295 90 T C -0.425 174.250 174.700 -0.042 0.000 1.061 90 T CA -0.875 61.178 62.100 -0.077 0.000 1.000 90 T CB 2.113 70.821 68.868 -0.267 0.000 1.103 90 T HN 0.716 nan 8.240 nan 0.000 0.486 91 R N 2.047 122.531 120.500 -0.026 0.000 2.837 91 R HA 0.260 4.598 4.340 -0.002 0.000 0.245 91 R C -1.485 174.820 176.300 0.007 0.000 1.712 91 R CA -0.544 55.554 56.100 -0.003 0.000 1.539 91 R CB 0.537 30.847 30.300 0.017 0.000 1.490 91 R HN 0.731 nan 8.270 nan 0.000 0.667 92 D N 1.326 121.716 120.400 -0.017 0.000 2.362 92 D HA 0.337 4.976 4.640 -0.002 0.000 0.242 92 D C 0.191 176.502 176.300 0.018 0.000 1.132 92 D CA 0.468 54.465 54.000 -0.004 0.000 0.907 92 D CB 0.860 41.642 40.800 -0.031 0.000 1.195 92 D HN 0.119 nan 8.370 nan 0.000 0.429 93 N N 0.072 118.792 118.700 0.033 0.000 4.454 93 N HA 0.079 4.818 4.740 -0.002 0.000 0.201 93 N C -1.017 174.520 175.510 0.045 0.000 1.131 93 N CA -0.534 52.538 53.050 0.036 0.000 0.964 93 N CB 0.800 39.313 38.487 0.042 0.000 1.579 93 N HN 0.172 nan 8.380 nan 0.000 0.573 94 L N 1.737 122.981 121.223 0.034 0.000 2.467 94 L HA 0.114 4.453 4.340 -0.002 0.000 0.270 94 L C 2.083 178.976 176.870 0.038 0.000 1.205 94 L CA -0.473 54.388 54.840 0.034 0.000 0.828 94 L CB 0.286 42.359 42.059 0.024 0.000 1.101 94 L HN 0.575 nan 8.230 nan 0.000 0.479 95 L N 2.613 123.858 121.223 0.037 0.000 2.010 95 L HA -0.290 4.048 4.340 -0.002 0.000 0.219 95 L C 2.345 179.224 176.870 0.015 0.000 1.077 95 L CA 2.136 56.994 54.840 0.030 0.000 0.773 95 L CB -0.349 41.718 42.059 0.013 0.000 0.892 95 L HN 0.662 nan 8.230 nan 0.000 0.436 96 M N -1.380 118.225 119.600 0.008 0.000 2.267 96 M HA -0.222 4.256 4.480 -0.002 0.000 0.263 96 M C 1.954 178.259 176.300 0.008 0.000 1.063 96 M CA 1.566 56.868 55.300 0.002 0.000 1.090 96 M CB -0.278 32.323 32.600 0.001 0.000 1.392 96 M HN 0.229 nan 8.290 nan 0.000 0.422 97 R N -0.617 119.894 120.500 0.017 0.000 2.334 97 R HA 0.245 4.583 4.340 -0.002 0.000 0.216 97 R C 0.528 176.847 176.300 0.031 0.000 0.905 97 R CA -0.144 55.968 56.100 0.020 0.000 1.064 97 R CB 0.122 30.434 30.300 0.020 0.000 1.046 97 R HN 0.344 nan 8.270 nan 0.000 0.508 98 M N 2.321 121.946 119.600 0.042 0.000 2.184 98 M HA 0.109 4.588 4.480 -0.002 0.000 0.351 98 M C -0.511 175.828 176.300 0.065 0.000 1.395 98 M CA 0.236 55.577 55.300 0.068 0.000 1.117 98 M CB 0.521 33.184 32.600 0.106 0.000 1.708 98 M HN -0.162 nan 8.290 nan 0.000 0.468 99 K N 3.295 123.737 120.400 0.070 0.000 2.258 99 K HA 0.054 4.373 4.320 -0.002 0.000 0.264 99 K C 0.267 176.927 176.600 0.100 0.000 1.007 99 K CA -0.687 55.638 56.287 0.064 0.000 0.941 99 K CB 0.582 33.115 32.500 0.054 0.000 0.966 99 K HN 0.622 nan 8.250 nan 0.000 0.480 100 D N 2.135 122.582 120.400 0.079 0.000 2.182 100 D HA -0.140 4.498 4.640 -0.002 0.000 0.201 100 D C 1.295 177.690 176.300 0.158 0.000 0.986 100 D CA 1.503 55.568 54.000 0.108 0.000 0.847 100 D CB 0.160 40.995 40.800 0.059 0.000 0.942 100 D HN 0.496 nan 8.370 nan 0.000 0.467 101 E N 0.690 120.953 120.200 0.106 0.000 2.152 101 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 101 E C 1.922 178.578 176.600 0.092 0.000 0.983 101 E CA 0.655 57.108 56.400 0.088 0.000 0.818 101 E CB -0.120 29.613 29.700 0.055 0.000 0.758 101 E HN 0.417 nan 8.360 nan 0.000 0.467 102 E N 0.075 120.338 120.200 0.106 0.000 2.106 102 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 102 E C 1.679 178.350 176.600 0.119 0.000 0.984 102 E CA 0.726 57.182 56.400 0.094 0.000 0.806 102 E CB -0.227 29.530 29.700 0.094 0.000 0.750 102 E HN 0.427 nan 8.360 nan 0.000 0.458 103 W N 2.456 123.764 121.300 0.013 0.000 2.380 103 W HA -0.126 4.535 4.660 0.001 0.000 0.317 103 W C 1.500 178.024 176.519 0.009 0.000 1.196 103 W CA 1.144 58.497 57.345 0.013 0.000 1.307 103 W CB -0.362 29.102 29.460 0.007 0.000 1.157 103 W HN 0.008 nan 8.180 nan 0.000 0.483 104 N N 1.145 119.936 118.700 0.152 0.000 2.104 104 N HA -0.196 4.542 4.740 -0.002 0.000 0.190 104 N C 1.073 176.542 175.510 -0.069 0.000 1.024 104 N CA 2.078 55.150 53.050 0.038 0.000 0.853 104 N CB -0.997 37.568 38.487 0.129 0.000 1.008 104 N HN 0.161 nan 8.380 nan 0.000 0.424 105 D N 0.828 121.207 120.400 -0.035 0.000 2.144 105 D HA -0.061 4.578 4.640 -0.002 0.000 0.199 105 D C 1.995 178.241 176.300 -0.089 0.000 0.984 105 D CA 0.356 54.330 54.000 -0.043 0.000 0.834 105 D CB -0.079 40.714 40.800 -0.012 0.000 0.955 105 D HN 0.182 nan 8.370 nan 0.000 0.465 106 I N 0.888 121.372 120.570 -0.142 0.000 2.233 106 I HA -0.178 3.991 4.170 -0.002 0.000 0.243 106 I C 2.261 178.222 176.117 -0.260 0.000 1.093 106 I CA 0.597 61.792 61.300 -0.175 0.000 1.380 106 I CB -0.606 37.275 38.000 -0.199 0.000 1.067 106 I HN 0.004 nan 8.210 nan 0.000 0.413 107 I N 0.740 121.067 120.570 -0.405 0.000 2.163 107 I HA -0.241 3.927 4.170 -0.002 0.000 0.243 107 I C 2.551 178.545 176.117 -0.204 0.000 1.085 107 I CA 1.426 62.501 61.300 -0.376 0.000 1.347 107 I CB -1.298 36.437 38.000 -0.442 0.000 1.044 107 I HN 0.249 nan 8.210 nan 0.000 0.408 108 E N 0.548 120.661 120.200 -0.146 0.000 2.051 108 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 108 E C 2.226 178.778 176.600 -0.080 0.000 0.991 108 E CA 1.728 58.077 56.400 -0.084 0.000 0.799 108 E CB -0.324 29.347 29.700 -0.049 0.000 0.748 108 E HN 0.455 nan 8.360 nan 0.000 0.449 109 T N 1.407 115.911 114.554 -0.083 0.000 2.896 109 T HA -0.027 4.322 4.350 -0.002 0.000 0.263 109 T C 1.413 176.064 174.700 -0.082 0.000 1.050 109 T CA 1.022 63.082 62.100 -0.067 0.000 1.140 109 T CB -0.045 68.795 68.868 -0.046 0.000 0.877 109 T HN 0.035 nan 8.240 nan 0.000 0.457 110 N N 0.121 118.755 118.700 -0.111 0.000 2.388 110 N HA 0.224 4.963 4.740 -0.002 0.000 0.176 110 N C 1.192 176.602 175.510 -0.165 0.000 1.062 110 N CA 0.171 53.141 53.050 -0.134 0.000 0.895 110 N CB 0.219 38.610 38.487 -0.159 0.000 1.018 110 N HN 0.207 nan 8.380 nan 0.000 0.456 111 L N -0.746 120.374 121.223 -0.172 0.000 2.675 111 L HA 0.337 4.675 4.340 -0.002 0.000 0.178 111 L C 1.619 178.382 176.870 -0.178 0.000 1.135 111 L CA 1.005 55.735 54.840 -0.184 0.000 0.855 111 L CB -0.732 41.215 42.059 -0.186 0.000 1.235 111 L HN -0.170 nan 8.230 nan 0.000 0.499 112 S N 0.133 115.758 115.700 -0.126 0.000 2.419 112 S HA -0.170 4.298 4.470 -0.002 0.000 0.235 112 S C 1.986 176.570 174.600 -0.027 0.000 1.019 112 S CA 1.392 59.563 58.200 -0.049 0.000 0.982 112 S CB -0.574 62.618 63.200 -0.013 0.000 0.789 112 S HN 0.741 nan 8.310 nan 0.000 0.490 113 S N 1.414 117.065 115.700 -0.083 0.000 2.383 113 S HA -0.059 4.409 4.470 -0.002 0.000 0.227 113 S C 1.855 176.371 174.600 -0.141 0.000 1.026 113 S CA 1.077 59.222 58.200 -0.092 0.000 0.981 113 S CB -0.740 62.410 63.200 -0.084 0.000 0.818 113 S HN 0.324 nan 8.310 nan 0.000 0.472 114 V N 1.552 121.347 119.914 -0.198 0.000 2.343 114 V HA -0.103 4.015 4.120 -0.002 0.000 0.247 114 V C 2.162 178.015 176.094 -0.401 0.000 1.051 114 V CA 2.008 64.146 62.300 -0.270 0.000 1.036 114 V CB -1.187 30.438 31.823 -0.329 0.000 0.654 114 V HN 0.572 nan 8.190 nan 0.000 0.451 115 F N 1.692 121.234 119.950 -0.680 0.000 2.075 115 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 115 F C 2.567 178.270 175.800 -0.162 0.000 1.113 115 F CA 1.766 59.424 58.000 -0.570 0.000 1.218 115 F CB -0.494 38.260 39.000 -0.410 0.000 0.984 115 F HN -0.060 nan 8.300 nan 0.000 0.472 116 R N 0.063 120.253 120.500 -0.518 0.000 2.083 116 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 116 R C 2.249 178.346 176.300 -0.338 0.000 1.137 116 R CA 1.594 57.374 56.100 -0.533 0.000 0.951 116 R CB -0.759 29.406 30.300 -0.224 0.000 0.851 116 R HN 0.321 nan 8.270 nan 0.000 0.434 117 L N 0.479 121.575 121.223 -0.212 0.000 2.056 117 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 117 L C 2.278 179.084 176.870 -0.107 0.000 1.078 117 L CA 1.588 56.348 54.840 -0.134 0.000 0.749 117 L CB -1.055 40.947 42.059 -0.095 0.000 0.901 117 L HN 0.160 nan 8.230 nan 0.000 0.433 118 S N -0.256 115.395 115.700 -0.082 0.000 2.356 118 S HA -0.228 4.240 4.470 -0.002 0.000 0.223 118 S C 1.952 176.537 174.600 -0.025 0.000 1.032 118 S CA 1.461 59.671 58.200 0.016 0.000 1.005 118 S CB -0.117 63.215 63.200 0.220 0.000 0.867 118 S HN 0.350 nan 8.310 nan 0.000 0.449 119 K N 1.379 121.707 120.400 -0.120 0.000 2.097 119 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 119 K C 2.065 178.598 176.600 -0.111 0.000 1.049 119 K CA 1.178 57.382 56.287 -0.138 0.000 0.933 119 K CB -0.316 31.986 32.500 -0.330 0.000 0.717 119 K HN 0.305 nan 8.250 nan 0.000 0.442 120 A N 0.583 123.324 122.820 -0.132 0.000 2.067 120 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 120 A C 1.960 179.513 177.584 -0.051 0.000 1.158 120 A CA 1.581 53.564 52.037 -0.090 0.000 0.661 120 A CB -0.277 18.666 19.000 -0.096 0.000 0.801 120 A HN 0.315 nan 8.150 nan 0.000 0.452 121 V N -4.677 115.212 119.914 -0.041 0.000 3.661 121 V HA 0.142 4.260 4.120 -0.002 0.000 0.271 121 V C 1.964 178.052 176.094 -0.010 0.000 1.315 121 V CA 1.128 63.416 62.300 -0.021 0.000 1.072 121 V CB -0.384 31.429 31.823 -0.018 0.000 0.830 121 V HN 0.264 nan 8.190 nan 0.000 0.443 122 M N 1.625 121.218 119.600 -0.012 0.000 2.088 122 M HA -0.156 4.322 4.480 -0.002 0.000 0.256 122 M C 2.307 178.606 176.300 -0.002 0.000 1.071 122 M CA 2.724 58.021 55.300 -0.005 0.000 1.097 122 M CB -0.768 31.831 32.600 -0.002 0.000 1.315 122 M HN 0.428 nan 8.290 nan 0.000 0.406 123 R N -0.598 119.900 120.500 -0.003 0.000 2.115 123 R HA -0.237 4.102 4.340 -0.002 0.000 0.239 123 R C 2.028 178.332 176.300 0.007 0.000 1.133 123 R CA 2.306 58.407 56.100 0.001 0.000 0.935 123 R CB -0.737 29.562 30.300 -0.000 0.000 0.853 123 R HN 0.540 nan 8.270 nan 0.000 0.433 124 A N 0.481 123.306 122.820 0.009 0.000 1.933 124 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 124 A C 2.251 179.850 177.584 0.024 0.000 1.175 124 A CA 1.755 53.801 52.037 0.016 0.000 0.628 124 A CB -0.442 18.568 19.000 0.018 0.000 0.814 124 A HN 0.405 nan 8.150 nan 0.000 0.444 125 M N -1.260 118.354 119.600 0.023 0.000 2.117 125 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 125 M C 2.252 178.566 176.300 0.025 0.000 1.065 125 M CA 1.300 56.618 55.300 0.031 0.000 1.114 125 M CB -0.482 32.128 32.600 0.015 0.000 1.361 125 M HN 0.308 nan 8.290 nan 0.000 0.408 126 M N 0.269 119.876 119.600 0.012 0.000 2.108 126 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 126 M C 2.105 178.414 176.300 0.015 0.000 1.066 126 M CA 1.717 57.022 55.300 0.008 0.000 1.107 126 M CB -1.256 31.345 32.600 0.002 0.000 1.356 126 M HN 0.266 nan 8.290 nan 0.000 0.406 127 K N 0.592 121.002 120.400 0.018 0.000 2.025 127 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 127 K C 2.066 178.682 176.600 0.027 0.000 1.049 127 K CA 1.457 57.755 56.287 0.019 0.000 0.933 127 K CB -0.072 32.438 32.500 0.016 0.000 0.714 127 K HN 0.149 nan 8.250 nan 0.000 0.438 128 K N 0.749 121.172 120.400 0.037 0.000 2.442 128 K HA -0.106 4.212 4.320 -0.002 0.000 0.198 128 K C 0.188 176.831 176.600 0.072 0.000 1.042 128 K CA 0.628 56.945 56.287 0.051 0.000 0.958 128 K CB 0.053 32.590 32.500 0.063 0.000 0.766 128 K HN 0.160 nan 8.250 nan 0.000 0.474 129 R N 0.808 121.346 120.500 0.062 0.000 3.422 129 R HA -0.209 4.129 4.340 -0.002 0.000 0.267 129 R C -1.517 174.854 176.300 0.117 0.000 1.074 129 R CA 0.911 57.047 56.100 0.061 0.000 0.718 129 R CB -1.771 28.559 30.300 0.050 0.000 1.157 129 R HN 0.515 nan 8.270 nan 0.000 0.440 130 H N -1.711 117.362 119.070 0.005 0.000 3.139 130 H HA 0.521 5.076 4.556 -0.002 0.000 0.325 130 H C -0.765 174.567 175.328 0.007 0.000 1.146 130 H CA 0.365 56.417 56.048 0.006 0.000 1.351 130 H CB 1.836 31.603 29.762 0.009 0.000 2.005 130 H HN 0.390 nan 8.280 nan 0.000 0.517 131 G N 3.120 111.722 108.800 -0.330 0.000 2.387 131 G HA2 0.421 4.379 3.960 -0.002 0.000 0.294 131 G HA3 0.421 4.379 3.960 -0.002 0.000 0.294 131 G C -1.920 172.893 174.900 -0.146 0.000 1.509 131 G CA -0.879 44.173 45.100 -0.080 0.000 0.806 131 G HN 0.432 nan 8.290 nan 0.000 0.546 132 R N -0.040 120.439 120.500 -0.035 0.000 2.533 132 R HA 0.535 4.874 4.340 -0.002 0.000 0.288 132 R C -1.226 175.064 176.300 -0.016 0.000 1.039 132 R CA -0.659 55.421 56.100 -0.033 0.000 0.909 132 R CB 1.971 32.278 30.300 0.012 0.000 1.195 132 R HN 0.509 nan 8.270 nan 0.000 0.438 133 I N 4.878 125.437 120.570 -0.019 0.000 2.447 133 I HA 0.480 4.648 4.170 -0.002 0.000 0.287 133 I C -0.345 175.771 176.117 -0.001 0.000 1.023 133 I CA -0.631 60.668 61.300 -0.002 0.000 1.083 133 I CB 1.795 39.806 38.000 0.018 0.000 1.245 133 I HN 0.393 nan 8.210 nan 0.000 0.434 134 I N 5.286 125.854 120.570 -0.003 0.000 2.466 134 I HA 0.367 4.535 4.170 -0.002 0.000 0.289 134 I C -0.457 175.657 176.117 -0.006 0.000 1.026 134 I CA -0.318 60.979 61.300 -0.005 0.000 1.078 134 I CB 2.367 40.362 38.000 -0.008 0.000 1.249 134 I HN 0.429 nan 8.210 nan 0.000 0.429 135 T N 6.082 120.634 114.554 -0.004 0.000 2.823 135 T HA 0.504 4.853 4.350 -0.002 0.000 0.279 135 T C -0.082 174.601 174.700 -0.027 0.000 0.998 135 T CA -0.475 61.616 62.100 -0.014 0.000 0.994 135 T CB 1.594 70.459 68.868 -0.004 0.000 0.960 135 T HN 0.170 nan 8.240 nan 0.000 0.448 136 I N 3.715 124.266 120.570 -0.032 0.000 2.308 136 I HA 0.312 4.481 4.170 -0.002 0.000 0.293 136 I C 1.155 177.240 176.117 -0.054 0.000 1.078 136 I CA -0.045 61.235 61.300 -0.032 0.000 1.292 136 I CB 0.000 37.990 38.000 -0.017 0.000 1.423 136 I HN 0.782 nan 8.210 nan 0.000 0.493 137 G N 4.560 113.320 108.800 -0.066 0.000 2.975 137 G HA2 0.501 4.460 3.960 -0.002 0.000 0.159 137 G HA3 0.501 4.460 3.960 -0.002 0.000 0.159 137 G C -0.421 174.426 174.900 -0.087 0.000 1.525 137 G CA -0.151 44.889 45.100 -0.101 0.000 1.075 137 G HN 0.568 nan 8.290 nan 0.000 0.574 138 S N -3.184 112.465 115.700 -0.085 0.000 2.580 138 S HA 0.169 4.637 4.470 -0.002 0.000 0.281 138 S C 0.486 175.075 174.600 -0.018 0.000 1.129 138 S CA 0.231 58.411 58.200 -0.033 0.000 0.862 138 S CB 1.184 64.390 63.200 0.009 0.000 1.090 138 S HN 1.115 nan 8.310 nan 0.000 0.451 139 V N 4.299 124.207 119.914 -0.010 0.000 2.568 139 V HA -0.072 4.046 4.120 -0.002 0.000 0.253 139 V C 1.906 177.929 176.094 -0.118 0.000 1.072 139 V CA 2.729 65.017 62.300 -0.021 0.000 1.084 139 V CB -0.507 31.270 31.823 -0.077 0.000 0.676 139 V HN 0.751 nan 8.190 nan 0.000 0.469 140 V N 0.917 120.782 119.914 -0.083 0.000 2.490 140 V HA -0.147 3.971 4.120 -0.002 0.000 0.250 140 V C 2.690 178.734 176.094 -0.083 0.000 1.061 140 V CA 1.931 64.192 62.300 -0.064 0.000 1.064 140 V CB -1.422 30.474 31.823 0.122 0.000 0.670 140 V HN 0.662 nan 8.190 nan 0.000 0.461 141 G N -0.761 107.983 108.800 -0.094 0.000 2.448 141 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.219 141 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.219 141 G C 1.622 176.494 174.900 -0.046 0.000 1.127 141 G CA 1.498 46.544 45.100 -0.090 0.000 0.766 141 G HN 0.505 nan 8.290 nan 0.000 0.552 142 T N 0.590 115.116 114.554 -0.047 0.000 3.033 142 T HA 0.066 4.414 4.350 -0.002 0.000 0.248 142 T C 2.334 176.943 174.700 -0.152 0.000 1.040 142 T CA 0.983 63.071 62.100 -0.021 0.000 1.133 142 T CB -0.016 68.911 68.868 0.099 0.000 0.895 142 T HN 0.450 nan 8.240 nan 0.000 0.465 143 M N 0.420 119.764 119.600 -0.427 0.000 2.492 143 M HA 0.478 4.956 4.480 -0.002 0.000 0.255 143 M C 1.078 177.226 176.300 -0.253 0.000 1.139 143 M CA 0.268 55.202 55.300 -0.610 0.000 1.096 143 M CB 0.107 31.865 32.600 -1.403 0.000 1.360 143 M HN 0.178 nan 8.290 nan 0.000 0.480 144 G N 2.392 111.092 108.800 -0.166 0.000 2.846 144 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.660 144 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.660 144 G C -1.257 173.607 174.900 -0.060 0.000 1.464 144 G CA -0.160 44.899 45.100 -0.067 0.000 0.891 144 G HN 0.776 nan 8.290 nan 0.000 0.552 145 N N -0.935 117.762 118.700 -0.004 0.000 2.521 145 N HA 0.584 5.323 4.740 -0.002 0.000 0.269 145 N C 0.214 175.741 175.510 0.029 0.000 1.079 145 N CA 0.806 53.860 53.050 0.005 0.000 0.980 145 N CB 1.307 39.796 38.487 0.003 0.000 1.667 145 N HN 1.490 nan 8.380 nan 0.000 0.498 146 G N 0.709 109.526 108.800 0.028 0.000 2.305 146 G HA2 0.404 4.363 3.960 -0.002 0.000 0.243 146 G HA3 0.404 4.363 3.960 -0.002 0.000 0.243 146 G C 1.089 176.010 174.900 0.035 0.000 1.288 146 G CA 0.514 45.634 45.100 0.033 0.000 0.901 146 G HN 1.448 nan 8.290 nan 0.000 0.516 147 G N 1.244 110.069 108.800 0.041 0.000 2.179 147 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 147 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 147 G C 0.622 175.550 174.900 0.046 0.000 0.977 147 G CA 0.630 45.754 45.100 0.039 0.000 0.641 147 G HN 0.826 nan 8.290 nan 0.000 0.533 148 Q N -0.878 118.960 119.800 0.063 0.000 2.139 148 Q HA 0.594 4.932 4.340 -0.002 0.000 0.301 148 Q C 1.857 177.938 176.000 0.135 0.000 0.874 148 Q CA 0.316 56.174 55.803 0.091 0.000 1.116 148 Q CB 0.933 29.716 28.738 0.077 0.000 1.278 148 Q HN 0.586 nan 8.270 nan 0.000 0.426 149 A N 1.654 124.558 122.820 0.140 0.000 1.978 149 A HA -0.253 4.066 4.320 -0.002 0.000 0.220 149 A C 1.894 179.617 177.584 0.233 0.000 1.170 149 A CA 2.069 54.214 52.037 0.180 0.000 0.636 149 A CB -0.301 18.815 19.000 0.193 0.000 0.810 149 A HN 0.550 nan 8.150 nan 0.000 0.448 150 N N -1.143 117.687 118.700 0.215 0.000 2.135 150 N HA -0.204 4.534 4.740 -0.002 0.000 0.186 150 N C 1.717 177.161 175.510 -0.111 0.000 1.027 150 N CA 1.845 54.885 53.050 -0.016 0.000 0.849 150 N CB -1.019 37.478 38.487 0.015 0.000 1.002 150 N HN 0.507 nan 8.380 nan 0.000 0.425 151 Y N 1.359 121.594 120.300 -0.109 0.000 2.165 151 Y HA -0.019 4.529 4.550 -0.003 0.000 0.286 151 Y C 2.645 178.487 175.900 -0.097 0.000 1.155 151 Y CA 1.972 60.006 58.100 -0.110 0.000 1.164 151 Y CB -0.628 37.789 38.460 -0.070 0.000 0.978 151 Y HN 0.206 nan 8.280 nan 0.000 0.513 152 A N 0.230 123.060 122.820 0.016 0.000 1.933 152 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 152 A C 2.419 179.949 177.584 -0.090 0.000 1.175 152 A CA 1.727 53.732 52.037 -0.053 0.000 0.628 152 A CB -1.432 17.585 19.000 0.028 0.000 0.814 152 A HN 0.585 nan 8.150 nan 0.000 0.444 153 A N -0.057 122.726 122.820 -0.063 0.000 1.877 153 A HA 0.149 4.468 4.320 -0.002 0.000 0.216 153 A C 2.512 180.009 177.584 -0.145 0.000 1.186 153 A CA 2.158 54.162 52.037 -0.054 0.000 0.620 153 A CB -1.019 17.975 19.000 -0.010 0.000 0.822 153 A HN 1.026 nan 8.150 nan 0.000 0.443 154 A N -0.585 122.085 122.820 -0.250 0.000 1.898 154 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 154 A C 2.061 179.501 177.584 -0.241 0.000 1.181 154 A CA 1.678 53.559 52.037 -0.259 0.000 0.620 154 A CB -0.309 18.507 19.000 -0.307 0.000 0.819 154 A HN 0.325 nan 8.150 nan 0.000 0.442 155 K N 0.014 120.221 120.400 -0.321 0.000 2.148 155 K HA 0.032 4.351 4.320 -0.002 0.000 0.204 155 K C 2.098 178.603 176.600 -0.158 0.000 1.050 155 K CA 1.276 57.385 56.287 -0.297 0.000 0.942 155 K CB -0.641 31.595 32.500 -0.440 0.000 0.724 155 K HN 0.460 nan 8.250 nan 0.000 0.446 156 A N 0.710 123.459 122.820 -0.118 0.000 1.975 156 A HA 0.057 4.375 4.320 -0.002 0.000 0.215 156 A C 2.427 179.994 177.584 -0.028 0.000 1.170 156 A CA 1.484 53.490 52.037 -0.051 0.000 0.656 156 A CB -0.759 18.224 19.000 -0.028 0.000 0.821 156 A HN 0.330 nan 8.150 nan 0.000 0.449 157 G N 0.911 109.684 108.800 -0.045 0.000 2.422 157 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.218 157 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.218 157 G C 1.421 176.333 174.900 0.019 0.000 1.146 157 G CA 1.283 46.374 45.100 -0.016 0.000 0.769 157 G HN 0.783 nan 8.290 nan 0.000 0.547 158 L N -0.975 120.236 121.223 -0.019 0.000 2.362 158 L HA 0.271 4.609 4.340 -0.002 0.000 0.219 158 L C 2.387 179.319 176.870 0.104 0.000 1.134 158 L CA 0.943 55.803 54.840 0.035 0.000 0.807 158 L CB -0.443 41.589 42.059 -0.045 0.000 0.927 158 L HN 0.143 nan 8.230 nan 0.000 0.447 159 I N 1.020 121.617 120.570 0.046 0.000 2.233 159 I HA -0.086 4.082 4.170 -0.002 0.000 0.243 159 I C 2.656 178.805 176.117 0.053 0.000 1.093 159 I CA 1.262 62.584 61.300 0.038 0.000 1.380 159 I CB -0.942 37.066 38.000 0.013 0.000 1.067 159 I HN 0.427 nan 8.210 nan 0.000 0.413 160 G N 0.628 109.463 108.800 0.059 0.000 2.442 160 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.219 160 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.219 160 G C 1.615 176.554 174.900 0.065 0.000 1.141 160 G CA 0.533 45.663 45.100 0.050 0.000 0.763 160 G HN 0.344 nan 8.290 nan 0.000 0.554 161 F N 2.079 122.019 119.950 -0.016 0.000 2.113 161 F HA -0.030 4.495 4.527 -0.003 0.000 0.297 161 F C 2.858 178.658 175.800 -0.002 0.000 1.103 161 F CA 1.806 59.804 58.000 -0.003 0.000 1.248 161 F CB -0.267 38.737 39.000 0.008 0.000 0.999 161 F HN 0.136 nan 8.300 nan 0.000 0.475 162 S N 0.524 116.278 115.700 0.089 0.000 2.383 162 S HA -0.212 4.256 4.470 -0.002 0.000 0.229 162 S C 1.872 176.398 174.600 -0.125 0.000 1.030 162 S CA 1.597 59.784 58.200 -0.022 0.000 1.002 162 S CB -0.349 62.891 63.200 0.067 0.000 0.829 162 S HN 0.397 nan 8.310 nan 0.000 0.467 163 K N 1.050 121.398 120.400 -0.088 0.000 2.057 163 K HA 0.012 4.331 4.320 -0.002 0.000 0.206 163 K C 2.495 179.017 176.600 -0.130 0.000 1.050 163 K CA 1.437 57.671 56.287 -0.088 0.000 0.935 163 K CB -0.237 32.233 32.500 -0.050 0.000 0.715 163 K HN 0.170 nan 8.250 nan 0.000 0.439 164 S N 1.425 117.022 115.700 -0.173 0.000 2.355 164 S HA -0.128 4.341 4.470 -0.002 0.000 0.222 164 S C 1.839 176.292 174.600 -0.246 0.000 1.031 164 S CA 0.985 59.071 58.200 -0.190 0.000 0.993 164 S CB -0.271 62.811 63.200 -0.196 0.000 0.859 164 S HN 0.167 nan 8.310 nan 0.000 0.453 165 L N 2.177 123.155 121.223 -0.408 0.000 2.046 165 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 165 L C 2.358 179.107 176.870 -0.203 0.000 1.077 165 L CA 1.863 56.486 54.840 -0.362 0.000 0.747 165 L CB -1.190 40.547 42.059 -0.537 0.000 0.896 165 L HN 0.249 nan 8.230 nan 0.000 0.432 166 A N -0.339 122.374 122.820 -0.179 0.000 1.917 166 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 166 A C 2.425 179.943 177.584 -0.110 0.000 1.182 166 A CA 2.051 54.013 52.037 -0.124 0.000 0.633 166 A CB -0.593 18.341 19.000 -0.109 0.000 0.819 166 A HN 0.534 nan 8.150 nan 0.000 0.448 167 R N -0.496 119.938 120.500 -0.109 0.000 2.148 167 R HA -0.094 4.245 4.340 -0.002 0.000 0.227 167 R C 1.981 178.235 176.300 -0.077 0.000 1.103 167 R CA 1.433 57.481 56.100 -0.087 0.000 0.983 167 R CB -0.216 30.037 30.300 -0.079 0.000 0.874 167 R HN 0.697 nan 8.270 nan 0.000 0.451 168 E N 0.023 120.170 120.200 -0.087 0.000 2.158 168 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 168 E C 1.556 178.122 176.600 -0.057 0.000 0.982 168 E CA 1.391 57.750 56.400 -0.068 0.000 0.823 168 E CB 0.365 30.021 29.700 -0.073 0.000 0.766 168 E HN 0.273 nan 8.360 nan 0.000 0.468 169 V N -3.372 116.502 119.914 -0.066 0.000 3.477 169 V HA 0.430 4.549 4.120 -0.002 0.000 0.297 169 V C 1.766 177.825 176.094 -0.059 0.000 1.433 169 V CA 0.422 62.689 62.300 -0.056 0.000 1.052 169 V CB 0.515 32.304 31.823 -0.056 0.000 0.895 169 V HN 0.103 nan 8.190 nan 0.000 0.438 170 A N 2.316 125.096 122.820 -0.067 0.000 1.908 170 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 170 A C 2.476 180.031 177.584 -0.047 0.000 1.181 170 A CA 2.520 54.515 52.037 -0.070 0.000 0.627 170 A CB -0.940 18.009 19.000 -0.084 0.000 0.818 170 A HN 1.087 nan 8.150 nan 0.000 0.445 171 S N -1.029 114.651 115.700 -0.034 0.000 2.474 171 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 171 S C 1.259 175.853 174.600 -0.011 0.000 0.997 171 S CA 0.709 58.899 58.200 -0.016 0.000 0.949 171 S CB -0.166 63.026 63.200 -0.012 0.000 0.766 171 S HN 0.420 nan 8.310 nan 0.000 0.517 172 R N 1.160 121.648 120.500 -0.020 0.000 2.702 172 R HA 0.357 4.696 4.340 -0.002 0.000 0.314 172 R C 1.267 177.553 176.300 -0.022 0.000 1.152 172 R CA 0.036 56.128 56.100 -0.012 0.000 1.097 172 R CB -0.860 29.433 30.300 -0.012 0.000 1.343 172 R HN 0.557 nan 8.270 nan 0.000 0.575 173 G N 1.300 110.081 108.800 -0.033 0.000 2.225 173 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.267 173 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.267 173 G C 0.107 174.900 174.900 -0.177 0.000 1.024 173 G CA 0.230 45.288 45.100 -0.070 0.000 0.784 173 G HN 0.374 nan 8.290 nan 0.000 0.507 174 I N 1.144 121.633 120.570 -0.134 0.000 2.433 174 I HA 0.512 4.681 4.170 -0.002 0.000 0.292 174 I C 0.600 176.642 176.117 -0.127 0.000 1.001 174 I CA -0.444 60.765 61.300 -0.152 0.000 1.119 174 I CB 2.143 40.086 38.000 -0.095 0.000 1.289 174 I HN 0.229 nan 8.210 nan 0.000 0.438 175 T N 2.965 117.440 114.554 -0.132 0.000 2.888 175 T HA 0.744 5.093 4.350 -0.002 0.000 0.284 175 T C -0.617 174.036 174.700 -0.078 0.000 1.017 175 T CA -0.726 61.312 62.100 -0.104 0.000 1.022 175 T CB 1.896 70.702 68.868 -0.104 0.000 1.013 175 T HN 0.218 nan 8.240 nan 0.000 0.465 176 V N 3.968 123.840 119.914 -0.069 0.000 2.409 176 V HA 0.551 4.670 4.120 -0.002 0.000 0.290 176 V C -0.693 175.377 176.094 -0.039 0.000 1.017 176 V CA -0.853 61.420 62.300 -0.045 0.000 0.841 176 V CB 1.096 32.886 31.823 -0.056 0.000 1.003 176 V HN 0.946 nan 8.190 nan 0.000 0.426 177 N N 2.538 121.224 118.700 -0.023 0.000 2.629 177 N HA 0.773 5.512 4.740 -0.002 0.000 0.279 177 N C -1.407 174.094 175.510 -0.015 0.000 1.344 177 N CA -0.470 52.567 53.050 -0.022 0.000 0.789 177 N CB 2.692 41.165 38.487 -0.023 0.000 1.508 177 N HN 0.323 nan 8.380 nan 0.000 0.516 178 V N 0.859 120.755 119.914 -0.030 0.000 2.709 178 V HA 0.436 4.554 4.120 -0.002 0.000 0.308 178 V C -0.518 175.534 176.094 -0.069 0.000 1.062 178 V CA -0.766 61.507 62.300 -0.045 0.000 0.901 178 V CB 2.211 33.999 31.823 -0.058 0.000 1.003 178 V HN 0.340 nan 8.190 nan 0.000 0.425 179 V N 3.558 123.438 119.914 -0.056 0.000 2.357 179 V HA 0.710 4.829 4.120 -0.002 0.000 0.284 179 V C 0.370 176.421 176.094 -0.073 0.000 1.018 179 V CA -0.413 61.854 62.300 -0.054 0.000 0.841 179 V CB 1.634 33.452 31.823 -0.008 0.000 0.991 179 V HN 0.995 nan 8.190 nan 0.000 0.437 180 A N 7.958 130.707 122.820 -0.118 0.000 2.412 180 A HA 0.787 5.105 4.320 -0.002 0.000 0.334 180 A C -2.667 174.921 177.584 0.006 0.000 1.419 180 A CA -1.608 50.384 52.037 -0.076 0.000 0.930 180 A CB 0.350 19.270 19.000 -0.134 0.000 1.149 180 A HN 0.599 nan 8.150 nan 0.000 0.515 181 P HA 0.318 nan 4.420 nan 0.000 0.274 181 P C 0.850 178.154 177.300 0.007 0.000 1.231 181 P CA 0.152 63.267 63.100 0.025 0.000 0.790 181 P CB 1.281 32.995 31.700 0.023 0.000 0.951 182 G N 0.822 109.628 108.800 0.011 0.000 3.022 182 G HA2 0.301 4.260 3.960 -0.002 0.000 0.157 182 G HA3 0.301 4.260 3.960 -0.002 0.000 0.157 182 G C -0.824 174.014 174.900 -0.104 0.000 1.468 182 G CA -0.583 44.479 45.100 -0.065 0.000 1.058 182 G HN 0.354 nan 8.290 nan 0.000 0.581 183 F N 1.051 121.026 119.950 0.042 0.000 2.471 183 F HA 0.341 4.867 4.527 -0.002 0.000 0.365 183 F C 0.253 176.067 175.800 0.023 0.000 1.095 183 F CA -0.228 57.788 58.000 0.026 0.000 1.174 183 F CB 0.903 39.914 39.000 0.018 0.000 1.105 183 F HN -0.152 nan 8.300 nan 0.000 0.535 184 I N 2.999 123.684 120.570 0.192 0.000 2.377 184 I HA 0.139 4.307 4.170 -0.002 0.000 0.293 184 I C 0.073 176.249 176.117 0.098 0.000 0.987 184 I CA -0.999 60.370 61.300 0.116 0.000 1.185 184 I CB 1.425 39.468 38.000 0.071 0.000 1.341 184 I HN 0.465 nan 8.210 nan 0.000 0.455 185 E N 4.991 125.232 120.200 0.068 0.000 2.383 185 E HA 0.161 4.510 4.350 -0.002 0.000 0.257 185 E C -0.503 176.115 176.600 0.030 0.000 1.079 185 E CA 0.231 56.656 56.400 0.042 0.000 0.934 185 E CB 0.271 29.986 29.700 0.025 0.000 0.978 185 E HN 0.713 nan 8.360 nan 0.000 0.462 186 T N 0.643 115.214 114.554 0.028 0.000 2.901 186 T HA 0.281 4.630 4.350 -0.002 0.000 0.293 186 T C 0.546 175.252 174.700 0.009 0.000 1.084 186 T CA -0.707 61.404 62.100 0.018 0.000 1.008 186 T CB 1.234 70.115 68.868 0.023 0.000 1.170 186 T HN 0.246 nan 8.240 nan 0.000 0.509 187 D N 0.662 121.064 120.400 0.003 0.000 2.242 187 D HA -0.236 4.403 4.640 -0.002 0.000 0.190 187 D C 1.973 178.272 176.300 -0.001 0.000 1.012 187 D CA 2.240 56.240 54.000 -0.001 0.000 0.875 187 D CB -0.436 40.363 40.800 -0.002 0.000 0.922 187 D HN 0.580 nan 8.370 nan 0.000 0.448 188 M N -0.173 119.428 119.600 0.002 0.000 2.065 188 M HA -0.146 4.333 4.480 -0.002 0.000 0.259 188 M C 2.261 178.560 176.300 -0.001 0.000 1.069 188 M CA 1.915 57.215 55.300 0.000 0.000 1.110 188 M CB -0.874 31.728 32.600 0.002 0.000 1.328 188 M HN 0.152 nan 8.290 nan 0.000 0.405 189 T N -1.264 113.293 114.554 0.004 0.000 3.160 189 T HA 0.102 4.451 4.350 -0.002 0.000 0.257 189 T C 0.727 175.419 174.700 -0.014 0.000 1.147 189 T CA -0.007 62.089 62.100 -0.006 0.000 1.064 189 T CB -0.215 68.656 68.868 0.004 0.000 0.949 189 T HN 0.307 nan 8.240 nan 0.000 0.526 194 D N 0.313 120.697 120.400 -0.027 0.000 2.619 194 D HA 0.212 4.850 4.640 -0.002 0.000 0.300 194 D C -0.477 175.804 176.300 -0.032 0.000 1.502 194 D CA 0.119 54.101 54.000 -0.030 0.000 0.865 194 D CB 0.509 41.295 40.800 -0.024 0.000 1.343 194 D HN 0.151 nan 8.370 nan 0.000 0.447 195 D N 0.032 120.413 120.400 -0.032 0.000 2.498 195 D HA 0.096 4.735 4.640 -0.002 0.000 0.223 195 D C 1.575 177.850 176.300 -0.041 0.000 1.125 195 D CA 0.242 54.223 54.000 -0.032 0.000 0.835 195 D CB 1.033 41.819 40.800 -0.024 0.000 1.086 195 D HN 0.215 nan 8.370 nan 0.000 0.510 196 Q N 0.157 119.928 119.800 -0.048 0.000 2.339 196 Q HA 0.161 4.499 4.340 -0.002 0.000 0.205 196 Q C 1.932 177.874 176.000 -0.096 0.000 0.925 196 Q CA 0.269 56.035 55.803 -0.062 0.000 0.898 196 Q CB 0.545 29.253 28.738 -0.050 0.000 1.013 196 Q HN 0.053 nan 8.270 nan 0.000 0.504 197 R N 0.783 121.230 120.500 -0.089 0.000 2.073 197 R HA 0.000 4.339 4.340 -0.002 0.000 0.229 197 R C 2.195 178.420 176.300 -0.125 0.000 1.120 197 R CA 1.189 57.220 56.100 -0.115 0.000 0.967 197 R CB -0.234 30.018 30.300 -0.080 0.000 0.862 197 R HN 0.154 nan 8.270 nan 0.000 0.436 198 A N 0.540 123.308 122.820 -0.087 0.000 2.067 198 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 198 A C 2.215 179.751 177.584 -0.081 0.000 1.158 198 A CA 1.462 53.455 52.037 -0.073 0.000 0.661 198 A CB -0.659 18.312 19.000 -0.048 0.000 0.801 198 A HN 0.458 nan 8.150 nan 0.000 0.452 199 G N -0.188 108.557 108.800 -0.091 0.000 2.448 199 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.218 199 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.218 199 G C 1.431 176.252 174.900 -0.131 0.000 1.135 199 G CA 0.987 46.038 45.100 -0.082 0.000 0.784 199 G HN 0.486 nan 8.290 nan 0.000 0.543 200 I N 0.063 120.492 120.570 -0.234 0.000 2.296 200 I HA 0.019 4.188 4.170 -0.002 0.000 0.242 200 I C 2.579 178.513 176.117 -0.305 0.000 1.087 200 I CA 0.367 61.390 61.300 -0.461 0.000 1.393 200 I CB -0.246 37.312 38.000 -0.737 0.000 1.093 200 I HN 0.050 nan 8.210 nan 0.000 0.421 201 L N 1.009 122.113 121.223 -0.199 0.000 2.129 201 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 201 L C 2.789 179.633 176.870 -0.043 0.000 1.087 201 L CA 1.327 56.109 54.840 -0.096 0.000 0.757 201 L CB -0.757 41.261 42.059 -0.068 0.000 0.896 201 L HN 0.288 nan 8.230 nan 0.000 0.434 202 A N -0.541 122.252 122.820 -0.045 0.000 2.076 202 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 202 A C 2.097 179.694 177.584 0.022 0.000 1.160 202 A CA 1.431 53.461 52.037 -0.010 0.000 0.653 202 A CB -0.328 18.665 19.000 -0.013 0.000 0.801 202 A HN 0.561 nan 8.150 nan 0.000 0.455 203 Q N -0.758 119.066 119.800 0.039 0.000 2.392 203 Q HA 0.161 4.500 4.340 -0.002 0.000 0.203 203 Q C -0.629 175.450 176.000 0.132 0.000 0.917 203 Q CA 0.069 55.938 55.803 0.109 0.000 0.939 203 Q CB 0.547 29.403 28.738 0.197 0.000 1.063 203 Q HN 0.415 nan 8.270 nan 0.000 0.516 204 V N 1.784 121.757 119.914 0.099 0.000 2.334 204 V HA 0.143 4.261 4.120 -0.002 0.000 0.281 204 V C -1.907 174.225 176.094 0.063 0.000 1.016 204 V CA -1.447 60.916 62.300 0.104 0.000 0.832 204 V CB 1.323 33.217 31.823 0.118 0.000 0.999 204 V HN -0.037 nan 8.190 nan 0.000 0.439 205 P HA -0.177 nan 4.420 nan 0.000 0.216 205 P C 1.655 178.974 177.300 0.031 0.000 1.150 205 P CA 1.734 64.855 63.100 0.036 0.000 0.843 205 P CB 0.287 32.006 31.700 0.031 0.000 0.787 206 A N -0.673 122.171 122.820 0.039 0.000 2.076 206 A HA 0.090 4.409 4.320 -0.002 0.000 0.220 206 A C 1.807 179.407 177.584 0.026 0.000 1.160 206 A CA 1.527 53.584 52.037 0.033 0.000 0.653 206 A CB -1.676 17.349 19.000 0.042 0.000 0.801 206 A HN 0.292 nan 8.150 nan 0.000 0.455 207 G N -0.953 107.863 108.800 0.027 0.000 2.160 207 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.251 207 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.251 207 G C 0.119 175.026 174.900 0.011 0.000 1.008 207 G CA 0.896 46.005 45.100 0.015 0.000 0.724 207 G HN 1.474 nan 8.290 nan 0.000 0.514 208 R N -2.362 118.150 120.500 0.021 0.000 2.728 208 R HA 0.734 5.073 4.340 -0.002 0.000 0.274 208 R C -1.193 175.130 176.300 0.039 0.000 1.030 208 R CA -1.277 54.834 56.100 0.018 0.000 0.876 208 R CB 0.500 30.811 30.300 0.018 0.000 1.259 208 R HN 0.135 nan 8.270 nan 0.000 0.468 209 L N 0.944 122.187 121.223 0.034 0.000 2.399 209 L HA 0.535 4.873 4.340 -0.002 0.000 0.266 209 L C 0.998 177.909 176.870 0.068 0.000 1.114 209 L CA 0.534 55.415 54.840 0.068 0.000 0.804 209 L CB 1.365 43.452 42.059 0.048 0.000 1.146 209 L HN 0.874 nan 8.230 nan 0.000 0.451 210 G N -0.079 108.775 108.800 0.090 0.000 2.537 210 G HA2 0.512 4.471 3.960 -0.002 0.000 0.273 210 G HA3 0.512 4.471 3.960 -0.002 0.000 0.273 210 G C -0.205 174.726 174.900 0.051 0.000 1.189 210 G CA -0.199 44.941 45.100 0.067 0.000 0.881 210 G HN 0.814 nan 8.290 nan 0.000 0.535 211 G N -1.269 107.553 108.800 0.037 0.000 2.389 211 G HA2 0.543 4.501 3.960 -0.002 0.000 0.317 211 G HA3 0.543 4.501 3.960 -0.002 0.000 0.317 211 G C 0.989 175.903 174.900 0.024 0.000 1.137 211 G CA 0.449 45.565 45.100 0.026 0.000 0.870 211 G HN 0.961 nan 8.290 nan 0.000 0.496 212 A N 0.872 123.702 122.820 0.016 0.000 1.940 212 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 212 A C 2.193 179.782 177.584 0.009 0.000 1.176 212 A CA 2.205 54.248 52.037 0.011 0.000 0.631 212 A CB -0.389 18.610 19.000 -0.001 0.000 0.814 212 A HN 0.618 nan 8.150 nan 0.000 0.446 213 Q N 0.202 120.005 119.800 0.006 0.000 2.224 213 Q HA -0.143 4.195 4.340 -0.002 0.000 0.203 213 Q C 1.724 177.736 176.000 0.020 0.000 0.970 213 Q CA 2.010 57.818 55.803 0.008 0.000 0.865 213 Q CB -0.357 28.384 28.738 0.005 0.000 0.922 213 Q HN 0.771 nan 8.270 nan 0.000 0.445 214 E N -0.492 119.721 120.200 0.022 0.000 2.106 214 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 214 E C 1.642 178.262 176.600 0.034 0.000 0.984 214 E CA 0.921 57.338 56.400 0.028 0.000 0.806 214 E CB -0.014 29.703 29.700 0.029 0.000 0.750 214 E HN 0.369 nan 8.360 nan 0.000 0.458 215 I N 1.137 121.726 120.570 0.032 0.000 2.353 215 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 215 I C 2.487 178.625 176.117 0.035 0.000 1.119 215 I CA 0.904 62.223 61.300 0.033 0.000 1.417 215 I CB -1.410 36.606 38.000 0.026 0.000 1.078 215 I HN -0.008 nan 8.210 nan 0.000 0.421 216 A N 1.293 124.130 122.820 0.028 0.000 1.933 216 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 216 A C 2.078 179.694 177.584 0.053 0.000 1.175 216 A CA 1.730 53.783 52.037 0.027 0.000 0.628 216 A CB -0.662 18.346 19.000 0.014 0.000 0.814 216 A HN 0.418 nan 8.150 nan 0.000 0.444 217 N N 0.531 119.267 118.700 0.061 0.000 2.120 217 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 217 N C 1.873 177.461 175.510 0.130 0.000 1.024 217 N CA 1.564 54.667 53.050 0.088 0.000 0.852 217 N CB -0.589 37.935 38.487 0.061 0.000 1.003 217 N HN 0.480 nan 8.380 nan 0.000 0.424 218 A N 0.774 123.658 122.820 0.107 0.000 1.898 218 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 218 A C 2.525 180.216 177.584 0.179 0.000 1.181 218 A CA 1.147 53.273 52.037 0.147 0.000 0.620 218 A CB -0.718 18.338 19.000 0.093 0.000 0.819 218 A HN 0.096 nan 8.150 nan 0.000 0.442 219 V N -0.090 119.890 119.914 0.110 0.000 2.295 219 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 219 V C 3.059 179.217 176.094 0.106 0.000 1.049 219 V CA 1.949 64.296 62.300 0.078 0.000 1.024 219 V CB -1.218 30.622 31.823 0.028 0.000 0.648 219 V HN 0.607 nan 8.190 nan 0.000 0.447 220 A N -0.487 122.415 122.820 0.137 0.000 1.933 220 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 220 A C 2.098 179.888 177.584 0.343 0.000 1.175 220 A CA 2.010 54.182 52.037 0.226 0.000 0.628 220 A CB -0.679 18.458 19.000 0.228 0.000 0.814 220 A HN 0.545 nan 8.150 nan 0.000 0.444 221 F N 0.717 120.755 119.950 0.146 0.000 2.075 221 F HA -0.118 4.408 4.527 -0.003 0.000 0.297 221 F C 1.857 177.724 175.800 0.111 0.000 1.113 221 F CA 1.714 59.782 58.000 0.113 0.000 1.218 221 F CB -0.457 38.585 39.000 0.070 0.000 0.984 221 F HN 0.131 nan 8.300 nan 0.000 0.472 222 L N 0.044 121.212 121.223 -0.091 0.000 2.131 222 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 222 L C 2.658 179.465 176.870 -0.105 0.000 1.092 222 L CA 1.079 55.802 54.840 -0.196 0.000 0.759 222 L CB -1.153 40.897 42.059 -0.014 0.000 0.903 222 L HN 0.292 nan 8.230 nan 0.000 0.435 223 A N -0.343 122.504 122.820 0.045 0.000 2.067 223 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 223 A C 1.578 179.343 177.584 0.302 0.000 1.156 223 A CA 0.787 52.924 52.037 0.166 0.000 0.683 223 A CB -0.353 18.746 19.000 0.164 0.000 0.808 223 A HN 0.474 nan 8.150 nan 0.000 0.455 224 S N -0.319 115.473 115.700 0.154 0.000 2.634 224 S HA 0.161 4.630 4.470 -0.002 0.000 0.261 224 S C 0.251 174.787 174.600 -0.107 0.000 1.271 224 S CA -0.028 58.119 58.200 -0.089 0.000 0.985 224 S CB 0.510 63.584 63.200 -0.210 0.000 0.968 224 S HN 0.290 nan 8.310 nan 0.000 0.568 225 D N 0.345 120.672 120.400 -0.121 0.000 2.371 225 D HA 0.003 4.641 4.640 -0.002 0.000 0.221 225 D C 1.203 177.459 176.300 -0.074 0.000 0.986 225 D CA 0.688 54.661 54.000 -0.045 0.000 0.899 225 D CB -0.122 40.653 40.800 -0.041 0.000 0.902 225 D HN 0.715 nan 8.370 nan 0.000 0.530 226 E N -0.014 120.107 120.200 -0.130 0.000 2.482 226 E HA 0.079 4.428 4.350 -0.002 0.000 0.196 226 E C 0.842 177.319 176.600 -0.205 0.000 1.047 226 E CA 0.053 56.396 56.400 -0.096 0.000 0.869 226 E CB 0.371 30.082 29.700 0.018 0.000 0.836 226 E HN 0.077 nan 8.360 nan 0.000 0.520 227 A N 0.258 122.881 122.820 -0.328 0.000 2.643 227 A HA 0.512 4.831 4.320 -0.002 0.000 0.295 227 A C 1.386 178.893 177.584 -0.127 0.000 1.065 227 A CA 0.069 51.907 52.037 -0.332 0.000 0.986 227 A CB 0.251 18.846 19.000 -0.675 0.000 1.212 227 A HN 0.178 nan 8.150 nan 0.000 0.516 228 A N -1.035 121.759 122.820 -0.044 0.000 2.067 228 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 228 A C 1.393 179.031 177.584 0.090 0.000 1.158 228 A CA 1.270 53.311 52.037 0.005 0.000 0.661 228 A CB -0.445 18.576 19.000 0.035 0.000 0.801 228 A HN 0.640 nan 8.150 nan 0.000 0.452 229 Y N -0.300 119.971 120.300 -0.049 0.000 2.524 229 Y HA 0.444 4.993 4.550 -0.002 0.000 0.266 229 Y C -0.027 175.861 175.900 -0.020 0.000 1.180 229 Y CA -1.113 56.971 58.100 -0.027 0.000 1.244 229 Y CB 0.053 38.508 38.460 -0.008 0.000 1.125 229 Y HN 0.132 nan 8.280 nan 0.000 0.524 230 I N 0.475 121.039 120.570 -0.010 0.000 2.362 230 I HA 0.351 4.519 4.170 -0.002 0.000 0.289 230 I C -0.081 175.985 176.117 -0.085 0.000 0.994 230 I CA -0.339 60.935 61.300 -0.043 0.000 1.158 230 I CB 1.663 39.667 38.000 0.007 0.000 1.315 230 I HN -0.122 nan 8.210 nan 0.000 0.451 231 T N 3.355 117.844 114.554 -0.109 0.000 2.942 231 T HA 0.507 4.856 4.350 -0.002 0.000 0.327 231 T C 0.325 174.971 174.700 -0.090 0.000 1.360 231 T CA 0.298 62.338 62.100 -0.101 0.000 1.055 231 T CB 1.450 70.244 68.868 -0.124 0.000 1.261 231 T HN 0.971 nan 8.240 nan 0.000 0.485 232 G N 2.436 111.192 108.800 -0.072 0.000 2.153 232 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.252 232 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.252 232 G C -0.117 174.757 174.900 -0.042 0.000 0.994 232 G CA 0.944 46.007 45.100 -0.062 0.000 0.698 232 G HN 0.912 nan 8.290 nan 0.000 0.521 233 E N 0.166 120.344 120.200 -0.037 0.000 2.212 233 E HA 0.732 5.081 4.350 -0.002 0.000 0.270 233 E C -0.152 176.428 176.600 -0.032 0.000 0.956 233 E CA -0.367 56.020 56.400 -0.021 0.000 0.825 233 E CB 1.147 30.843 29.700 -0.007 0.000 1.167 233 E HN 0.039 nan 8.360 nan 0.000 0.400 234 T N 4.123 118.649 114.554 -0.045 0.000 2.791 234 T HA 0.361 4.710 4.350 -0.002 0.000 0.288 234 T C -1.105 173.485 174.700 -0.183 0.000 0.999 234 T CA -0.562 61.452 62.100 -0.142 0.000 0.952 234 T CB 0.402 69.155 68.868 -0.192 0.000 0.938 234 T HN 0.410 nan 8.240 nan 0.000 0.444 235 L N 5.200 126.326 121.223 -0.162 0.000 2.264 235 L HA 0.439 4.778 4.340 -0.002 0.000 0.287 235 L C -0.597 176.183 176.870 -0.150 0.000 1.039 235 L CA -0.418 54.375 54.840 -0.079 0.000 0.829 235 L CB -0.209 41.862 42.059 0.021 0.000 1.211 235 L HN 0.624 nan 8.230 nan 0.000 0.427 236 H N 3.498 122.595 119.070 0.045 0.000 2.690 236 H HA 0.469 5.023 4.556 -0.003 0.000 0.314 236 H C -0.422 174.930 175.328 0.041 0.000 1.069 236 H CA -0.141 55.934 56.048 0.044 0.000 1.436 236 H CB 1.123 30.919 29.762 0.058 0.000 1.462 236 H HN 0.388 nan 8.280 nan 0.000 0.511 237 V N 3.985 123.978 119.914 0.132 0.000 2.313 237 V HA 0.105 4.223 4.120 -0.002 0.000 0.262 237 V C -0.108 176.042 176.094 0.093 0.000 1.011 237 V CA -0.708 61.646 62.300 0.091 0.000 0.858 237 V CB 0.029 31.888 31.823 0.058 0.000 1.104 237 V HN 0.914 nan 8.190 nan 0.000 0.456 238 N N 1.133 119.897 118.700 0.107 0.000 2.240 238 N HA 0.250 4.988 4.740 -0.002 0.000 0.240 238 N C 1.160 176.731 175.510 0.102 0.000 1.277 238 N CA 0.240 53.350 53.050 0.101 0.000 0.873 238 N CB 0.974 39.524 38.487 0.106 0.000 1.222 238 N HN 0.579 nan 8.380 nan 0.000 0.507 239 G N -0.296 108.555 108.800 0.084 0.000 2.187 239 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.261 239 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.261 239 G C 0.982 175.923 174.900 0.069 0.000 1.000 239 G CA 0.613 45.757 45.100 0.073 0.000 0.718 239 G HN 1.517 nan 8.290 nan 0.000 0.519 240 G N -1.267 107.574 108.800 0.068 0.000 2.157 240 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.239 240 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.239 240 G C 1.093 176.037 174.900 0.072 0.000 0.982 240 G CA 1.365 46.496 45.100 0.051 0.000 0.650 240 G HN 1.380 nan 8.290 nan 0.000 0.527 241 M N -1.385 118.283 119.600 0.112 0.000 2.106 241 M HA 0.131 4.609 4.480 -0.002 0.000 0.259 241 M C 0.790 177.217 176.300 0.211 0.000 1.068 241 M CA 1.611 57.005 55.300 0.157 0.000 1.100 241 M CB 0.014 32.714 32.600 0.166 0.000 1.351 241 M HN 0.362 nan 8.290 nan 0.000 0.404 242 Y N -0.366 119.922 120.300 -0.021 0.000 2.534 242 Y HA 0.539 5.087 4.550 -0.004 0.000 0.345 242 Y C -1.339 174.494 175.900 -0.111 0.000 1.031 242 Y CA -1.319 56.741 58.100 -0.066 0.000 1.022 242 Y CB 1.612 40.015 38.460 -0.095 0.000 1.292 242 Y HN 0.007 nan 8.280 nan 0.000 0.459 243 M N 6.647 126.019 119.600 -0.380 0.000 2.165 243 M HA 0.587 5.066 4.480 -0.002 0.000 0.283 243 M C -1.303 174.812 176.300 -0.308 0.000 0.978 243 M CA -0.886 54.255 55.300 -0.265 0.000 0.948 243 M CB 1.591 34.086 32.600 -0.175 0.000 1.599 243 M HN 0.403 nan 8.290 nan 0.000 0.450 244 V N 0.000 119.782 119.914 -0.219 0.000 2.409 244 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 244 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 244 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556