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 3bpw_1_A DATA FIRST_RESID -6 DATA SEQUENCE GLVPRGSMGF KVKLEKRRNA INTCLCIGLD PDEKDIENFM KNEKENNYNN DATA SEQUENCE IKKNLKEKYI NNVSIKKDIL LKAPDNIIRE EKSEEFFYFF NHFCFYIINE DATA SEQUENCE TNKYALTFKM NFAFYIPYGS VGIDVLKNVF DYLYELNIPT ILDMKINDIG DATA SEQUENCE NTVKNYRKFI FEYLKSDSCT VNIYMGTNML KDICYDEEKN KYYSAFVLVK DATA SEQUENCE TTNPDSAIFQ KNLSLDNKQA YVIMAQEALN MSSYLNLEQN NEFIGFVVGA DATA SEQUENCE NSYDEMNYIR TYFPNCYILS PGIGAQNGDL HKTLTNGYHK SYEKILINIG DATA SEQUENCE RAITKNPYPQ KAAQMYYDQI NAILKQNMES 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 -6 G C 0.000 174.898 174.900 -0.004 0.000 0.946 -6 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 -5 L N 2.514 123.735 121.223 -0.004 0.000 2.289 -5 L HA 0.657 5.001 4.340 0.006 0.000 0.285 -5 L C 0.472 177.340 176.870 -0.004 0.000 1.049 -5 L CA -1.500 53.338 54.840 -0.004 0.000 0.804 -5 L CB 1.458 43.514 42.059 -0.005 0.000 1.195 -5 L HN 0.116 nan 8.230 nan 0.000 0.428 -4 V N 2.390 122.302 119.914 -0.004 0.000 2.427 -4 V HA 0.729 4.852 4.120 0.006 0.000 0.286 -4 V C -2.121 173.968 176.094 -0.008 0.000 1.034 -4 V CA -1.588 60.710 62.300 -0.003 0.000 0.893 -4 V CB 0.826 32.650 31.823 0.001 0.000 0.982 -4 V HN 0.705 nan 8.190 nan 0.000 0.452 -3 P HA 0.308 nan 4.420 nan 0.000 0.276 -3 P C -0.217 177.062 177.300 -0.036 0.000 1.244 -3 P CA -0.801 62.288 63.100 -0.019 0.000 0.801 -3 P CB 0.658 32.352 31.700 -0.010 0.000 1.006 -2 R N 0.756 121.214 120.500 -0.070 0.000 2.481 -2 R HA 0.142 4.485 4.340 0.006 0.000 0.291 -2 R C 1.124 177.342 176.300 -0.137 0.000 0.934 -2 R CA 1.544 57.562 56.100 -0.136 0.000 1.116 -2 R CB -1.023 29.155 30.300 -0.203 0.000 0.895 -2 R HN 0.866 nan 8.270 nan 0.000 0.410 -1 G N 2.343 111.058 108.800 -0.142 0.000 2.199 -1 G HA2 -0.262 3.701 3.960 0.006 0.000 0.254 -1 G HA3 -0.262 3.701 3.960 0.006 0.000 0.254 -1 G C 0.074 175.015 174.900 0.069 0.000 0.982 -1 G CA 0.307 45.391 45.100 -0.027 0.000 0.632 -1 G HN 0.580 nan 8.290 nan 0.000 0.529 0 S N 1.099 116.818 115.700 0.032 0.000 2.460 0 S HA 0.670 5.144 4.470 0.006 0.000 0.211 0 S C 0.063 174.683 174.600 0.034 0.000 1.312 0 S CA 0.482 58.706 58.200 0.040 0.000 1.256 0 S CB -0.224 62.993 63.200 0.028 0.000 1.086 0 S HN 1.007 nan 8.310 nan 0.000 0.507 1 M N -1.467 118.163 119.600 0.050 0.000 2.694 1 M HA 0.593 5.077 4.480 0.006 0.000 0.276 1 M C -0.391 175.955 176.300 0.076 0.000 1.167 1 M CA -0.963 54.366 55.300 0.048 0.000 0.849 1 M CB 0.483 33.107 32.600 0.040 0.000 1.705 1 M HN 0.154 nan 8.290 nan 0.000 0.504 2 G N 0.649 109.487 108.800 0.064 0.000 2.594 2 G HA2 0.350 4.314 3.960 0.006 0.000 0.243 2 G HA3 0.350 4.314 3.960 0.006 0.000 0.243 2 G C -0.152 174.855 174.900 0.178 0.000 1.229 2 G CA -0.410 44.745 45.100 0.090 0.000 0.843 2 G HN 0.726 nan 8.290 nan 0.000 0.578 3 F N 0.553 120.505 119.950 0.003 0.000 2.216 3 F HA -0.033 4.497 4.527 0.005 0.000 0.300 3 F C 2.510 178.378 175.800 0.114 0.000 1.085 3 F CA 1.354 59.379 58.000 0.041 0.000 1.326 3 F CB -0.066 38.908 39.000 -0.043 0.000 1.027 3 F HN 0.496 nan 8.300 nan 0.000 0.497 4 K N -0.398 120.061 120.400 0.098 0.000 2.063 4 K HA -0.164 4.159 4.320 0.006 0.000 0.208 4 K C 2.074 178.668 176.600 -0.010 0.000 1.048 4 K CA 1.760 58.059 56.287 0.020 0.000 0.928 4 K CB -0.557 31.978 32.500 0.060 0.000 0.713 4 K HN 0.172 nan 8.250 nan 0.000 0.442 5 V N 1.522 121.449 119.914 0.022 0.000 2.379 5 V HA -0.222 3.902 4.120 0.006 0.000 0.245 5 V C 2.326 178.430 176.094 0.016 0.000 1.044 5 V CA 1.559 63.868 62.300 0.014 0.000 1.036 5 V CB -0.333 31.503 31.823 0.022 0.000 0.664 5 V HN 0.327 nan 8.190 nan 0.000 0.453 6 K N -0.091 120.344 120.400 0.057 0.000 2.026 6 K HA -0.138 4.186 4.320 0.006 0.000 0.208 6 K C 2.193 178.810 176.600 0.029 0.000 1.048 6 K CA 1.475 57.814 56.287 0.085 0.000 0.929 6 K CB -0.176 32.460 32.500 0.226 0.000 0.713 6 K HN 0.358 nan 8.250 nan 0.000 0.439 7 L N 0.917 122.085 121.223 -0.092 0.000 2.017 7 L HA -0.184 4.159 4.340 0.006 0.000 0.208 7 L C 2.705 179.535 176.870 -0.066 0.000 1.073 7 L CA 1.552 56.313 54.840 -0.131 0.000 0.745 7 L CB -0.447 41.434 42.059 -0.297 0.000 0.894 7 L HN 0.428 nan 8.230 nan 0.000 0.432 8 E N 0.489 120.648 120.200 -0.067 0.000 2.058 8 E HA -0.275 4.079 4.350 0.006 0.000 0.194 8 E C 2.154 178.723 176.600 -0.052 0.000 0.997 8 E CA 1.435 57.793 56.400 -0.071 0.000 0.801 8 E CB 0.107 29.772 29.700 -0.058 0.000 0.746 8 E HN 0.376 nan 8.360 nan 0.000 0.450 9 K N 0.044 120.429 120.400 -0.026 0.000 2.057 9 K HA -0.176 4.147 4.320 0.006 0.000 0.207 9 K C 2.430 179.029 176.600 -0.001 0.000 1.049 9 K CA 1.426 57.706 56.287 -0.012 0.000 0.931 9 K CB -0.134 32.365 32.500 -0.002 0.000 0.714 9 K HN -0.014 nan 8.250 nan 0.000 0.440 10 R N 0.963 121.470 120.500 0.012 0.000 2.092 10 R HA -0.059 4.284 4.340 0.006 0.000 0.231 10 R C 2.325 178.652 176.300 0.044 0.000 1.119 10 R CA 1.020 57.141 56.100 0.035 0.000 0.970 10 R CB -0.004 30.331 30.300 0.060 0.000 0.864 10 R HN -0.036 nan 8.270 nan 0.000 0.440 11 R N 0.667 121.174 120.500 0.012 0.000 2.092 11 R HA -0.079 4.265 4.340 0.006 0.000 0.231 11 R C 1.187 177.477 176.300 -0.017 0.000 1.119 11 R CA 1.974 58.072 56.100 -0.004 0.000 0.970 11 R CB -0.450 29.772 30.300 -0.131 0.000 0.864 11 R HN 0.398 nan 8.270 nan 0.000 0.440 12 N N -0.046 118.633 118.700 -0.035 0.000 2.244 12 N HA -0.104 4.640 4.740 0.006 0.000 0.183 12 N C 1.681 177.210 175.510 0.031 0.000 1.016 12 N CA 1.128 54.169 53.050 -0.015 0.000 0.866 12 N CB -0.028 38.444 38.487 -0.026 0.000 0.980 12 N HN 0.267 nan 8.380 nan 0.000 0.430 13 A N 1.078 123.922 122.820 0.040 0.000 1.854 13 A HA -0.031 4.293 4.320 0.006 0.000 0.214 13 A C 1.974 179.612 177.584 0.091 0.000 1.192 13 A CA 1.145 53.213 52.037 0.051 0.000 0.611 13 A CB -0.466 18.557 19.000 0.038 0.000 0.832 13 A HN 0.452 nan 8.150 nan 0.000 0.442 14 I N -5.566 115.082 120.570 0.131 0.000 4.139 14 I HA 0.311 4.485 4.170 0.006 0.000 0.335 14 I C -0.176 176.122 176.117 0.301 0.000 1.327 14 I CA 0.269 61.697 61.300 0.213 0.000 1.112 14 I CB -0.368 37.758 38.000 0.211 0.000 1.058 14 I HN 0.298 nan 8.210 nan 0.000 0.396 15 N N 1.524 120.380 118.700 0.260 0.000 2.727 15 N HA -0.183 4.561 4.740 0.006 0.000 0.251 15 N C -0.032 175.653 175.510 0.291 0.000 1.040 15 N CA 1.103 54.357 53.050 0.339 0.000 0.712 15 N CB -1.228 37.400 38.487 0.235 0.000 0.912 15 N HN 0.692 nan 8.380 nan 0.000 0.545 16 T N -1.813 112.974 114.554 0.388 0.000 2.787 16 T HA 0.585 4.939 4.350 0.006 0.000 0.297 16 T C 0.035 174.910 174.700 0.293 0.000 1.221 16 T CA -0.161 62.024 62.100 0.142 0.000 1.006 16 T CB 0.949 69.878 68.868 0.102 0.000 1.328 16 T HN 0.394 nan 8.240 nan 0.000 0.509 17 C N 2.102 121.482 119.300 0.132 0.000 3.115 17 C HA 0.645 5.108 4.460 0.006 0.000 0.277 17 C C 0.380 175.426 174.990 0.094 0.000 1.460 17 C CA -0.763 58.355 59.018 0.167 0.000 1.789 17 C CB -1.881 25.963 27.740 0.173 0.000 2.674 17 C HN 0.707 nan 8.230 nan 0.000 0.582 18 L N 2.357 123.635 121.223 0.093 0.000 2.559 18 L HA 0.294 4.638 4.340 0.006 0.000 0.274 18 L C 0.121 176.999 176.870 0.012 0.000 1.205 18 L CA 0.324 55.200 54.840 0.061 0.000 0.907 18 L CB 0.078 42.215 42.059 0.130 0.000 1.153 18 L HN 0.636 nan 8.230 nan 0.000 0.490 19 C N 7.432 126.710 119.300 -0.037 0.000 2.281 19 C HA 0.519 4.983 4.460 0.006 0.000 0.323 19 C C 0.163 175.055 174.990 -0.163 0.000 1.270 19 C CA -1.053 57.915 59.018 -0.083 0.000 1.559 19 C CB -0.941 26.778 27.740 -0.035 0.000 2.239 19 C HN 0.736 nan 8.230 nan 0.000 0.488 20 I N 6.029 126.397 120.570 -0.338 0.000 2.352 20 I HA 0.338 4.511 4.170 0.006 0.000 0.290 20 I C 1.205 177.223 176.117 -0.165 0.000 1.036 20 I CA 0.333 61.423 61.300 -0.350 0.000 1.336 20 I CB 0.941 38.556 38.000 -0.641 0.000 1.407 20 I HN 0.870 nan 8.210 nan 0.000 0.497 21 G N 6.690 115.453 108.800 -0.062 0.000 2.353 21 G HA2 0.473 4.437 3.960 0.006 0.000 0.284 21 G HA3 0.473 4.437 3.960 0.006 0.000 0.284 21 G C -0.897 174.043 174.900 0.068 0.000 1.172 21 G CA -0.362 44.751 45.100 0.022 0.000 0.854 21 G HN 0.452 nan 8.290 nan 0.000 0.485 22 L N 2.179 123.488 121.223 0.143 0.000 2.387 22 L HA 0.501 4.844 4.340 0.006 0.000 0.259 22 L C -1.079 175.867 176.870 0.127 0.000 1.050 22 L CA -0.790 54.142 54.840 0.153 0.000 0.922 22 L CB 1.239 43.427 42.059 0.215 0.000 1.280 22 L HN 0.271 nan 8.230 nan 0.000 0.449 23 D N 5.547 125.879 120.400 -0.113 0.000 2.456 23 D HA 0.348 4.992 4.640 0.006 0.000 0.287 23 D C -2.561 173.409 176.300 -0.551 0.000 1.186 23 D CA -1.257 52.390 54.000 -0.588 0.000 0.916 23 D CB 1.024 41.126 40.800 -1.164 0.000 1.029 23 D HN 0.294 nan 8.370 nan 0.000 0.498 24 P HA 0.155 nan 4.420 nan 0.000 0.282 24 P C -0.279 176.995 177.300 -0.044 0.000 1.262 24 P CA -0.444 62.649 63.100 -0.011 0.000 0.773 24 P CB 0.957 32.774 31.700 0.195 0.000 0.879 25 D N 0.339 120.729 120.400 -0.017 0.000 2.437 25 D HA 0.108 4.751 4.640 0.006 0.000 0.259 25 D C 1.046 177.320 176.300 -0.044 0.000 1.118 25 D CA -0.688 53.380 54.000 0.113 0.000 1.017 25 D CB 0.519 41.444 40.800 0.209 0.000 1.120 25 D HN 0.330 nan 8.370 nan 0.000 0.541 26 E N -0.431 119.804 120.200 0.059 0.000 2.118 26 E HA -0.239 4.115 4.350 0.006 0.000 0.195 26 E C 1.519 178.088 176.600 -0.052 0.000 0.992 26 E CA 1.175 57.597 56.400 0.038 0.000 0.804 26 E CB 0.103 29.881 29.700 0.131 0.000 0.741 26 E HN 0.387 nan 8.360 nan 0.000 0.458 27 K N 0.331 120.703 120.400 -0.046 0.000 2.057 27 K HA -0.154 4.170 4.320 0.006 0.000 0.207 27 K C 1.837 178.350 176.600 -0.144 0.000 1.049 27 K CA 1.462 57.707 56.287 -0.069 0.000 0.931 27 K CB -0.043 32.435 32.500 -0.036 0.000 0.714 27 K HN 0.168 nan 8.250 nan 0.000 0.440 28 D N 1.015 121.280 120.400 -0.226 0.000 2.097 28 D HA -0.145 4.499 4.640 0.006 0.000 0.195 28 D C 1.957 177.884 176.300 -0.621 0.000 0.989 28 D CA 1.146 54.871 54.000 -0.457 0.000 0.827 28 D CB -0.218 40.217 40.800 -0.608 0.000 0.966 28 D HN 0.193 nan 8.370 nan 0.000 0.456 29 I N 1.189 121.448 120.570 -0.518 0.000 2.179 29 I HA -0.219 3.954 4.170 0.006 0.000 0.242 29 I C 2.581 178.612 176.117 -0.143 0.000 1.088 29 I CA 1.110 62.181 61.300 -0.382 0.000 1.357 29 I CB -0.319 37.398 38.000 -0.471 0.000 1.051 29 I HN 0.026 nan 8.210 nan 0.000 0.409 30 E N 1.366 121.494 120.200 -0.120 0.000 2.106 30 E HA -0.247 4.107 4.350 0.006 0.000 0.192 30 E C 1.772 178.312 176.600 -0.100 0.000 0.984 30 E CA 1.367 57.715 56.400 -0.085 0.000 0.806 30 E CB -0.094 29.570 29.700 -0.060 0.000 0.750 30 E HN 0.454 nan 8.360 nan 0.000 0.458 31 N N 0.288 118.930 118.700 -0.097 0.000 2.142 31 N HA -0.142 4.601 4.740 0.006 0.000 0.186 31 N C 1.607 177.096 175.510 -0.035 0.000 1.023 31 N CA 1.023 54.031 53.050 -0.071 0.000 0.852 31 N CB -0.633 37.818 38.487 -0.059 0.000 0.998 31 N HN 0.221 nan 8.380 nan 0.000 0.424 32 F N 1.667 121.520 119.950 -0.163 0.000 2.095 32 F HA -0.090 4.441 4.527 0.006 0.000 0.298 32 F C 2.489 178.272 175.800 -0.029 0.000 1.104 32 F CA 1.239 59.209 58.000 -0.051 0.000 1.232 32 F CB -0.366 38.658 39.000 0.040 0.000 0.987 32 F HN -0.044 nan 8.300 nan 0.000 0.475 33 M N 0.167 119.686 119.600 -0.135 0.000 2.086 33 M HA -0.246 4.237 4.480 0.006 0.000 0.261 33 M C 2.388 178.437 176.300 -0.419 0.000 1.067 33 M CA 2.014 56.988 55.300 -0.543 0.000 1.116 33 M CB -0.381 31.767 32.600 -0.754 0.000 1.348 33 M HN 0.190 nan 8.290 nan 0.000 0.407 34 K N 0.099 120.338 120.400 -0.268 0.000 2.009 34 K HA -0.216 4.108 4.320 0.006 0.000 0.210 34 K C 1.615 178.093 176.600 -0.204 0.000 1.049 34 K CA 2.022 58.188 56.287 -0.203 0.000 0.929 34 K CB -0.150 32.267 32.500 -0.139 0.000 0.714 34 K HN 0.372 nan 8.250 nan 0.000 0.440 35 N N 0.967 119.547 118.700 -0.201 0.000 2.104 35 N HA -0.157 4.587 4.740 0.006 0.000 0.190 35 N C 1.625 176.971 175.510 -0.272 0.000 1.024 35 N CA 1.210 54.140 53.050 -0.201 0.000 0.853 35 N CB -0.221 38.166 38.487 -0.167 0.000 1.008 35 N HN 0.277 nan 8.380 nan 0.000 0.424 36 E N 1.059 121.038 120.200 -0.369 0.000 2.072 36 E HA -0.081 4.273 4.350 0.006 0.000 0.191 36 E C 1.791 178.123 176.600 -0.447 0.000 0.985 36 E CA 0.762 56.955 56.400 -0.345 0.000 0.801 36 E CB -0.147 29.409 29.700 -0.240 0.000 0.750 36 E HN 0.424 nan 8.360 nan 0.000 0.452 37 K N 0.683 120.877 120.400 -0.342 0.000 2.147 37 K HA -0.136 4.188 4.320 0.006 0.000 0.205 37 K C 1.949 178.324 176.600 -0.374 0.000 1.049 37 K CA 1.073 57.127 56.287 -0.389 0.000 0.936 37 K CB -0.021 32.376 32.500 -0.171 0.000 0.722 37 K HN 0.152 nan 8.250 nan 0.000 0.446 38 E N 0.066 120.100 120.200 -0.277 0.000 2.371 38 E HA -0.005 4.349 4.350 0.006 0.000 0.194 38 E C 0.554 177.033 176.600 -0.202 0.000 1.012 38 E CA 0.369 56.649 56.400 -0.201 0.000 0.860 38 E CB 0.273 29.888 29.700 -0.142 0.000 0.811 38 E HN 0.252 nan 8.360 nan 0.000 0.502 39 N N 1.039 119.582 118.700 -0.262 0.000 2.351 39 N HA 0.013 4.756 4.740 0.006 0.000 0.254 39 N C -0.418 174.952 175.510 -0.234 0.000 1.241 39 N CA -0.052 52.880 53.050 -0.196 0.000 0.883 39 N CB 0.750 39.155 38.487 -0.136 0.000 1.202 39 N HN -0.010 nan 8.380 nan 0.000 0.512 40 N N 1.352 119.814 118.700 -0.396 0.000 2.716 40 N HA -0.276 4.468 4.740 0.006 0.000 0.250 40 N C -0.985 174.383 175.510 -0.237 0.000 1.033 40 N CA 0.647 53.446 53.050 -0.417 0.000 0.727 40 N CB -1.952 36.465 38.487 -0.116 0.000 0.950 40 N HN 0.437 nan 8.380 nan 0.000 0.541 41 Y N -3.480 116.796 120.300 -0.041 0.000 3.929 41 Y HA -0.363 4.191 4.550 0.006 0.000 0.225 41 Y C 1.598 177.467 175.900 -0.053 0.000 1.200 41 Y CA 0.773 58.840 58.100 -0.055 0.000 1.791 41 Y CB -2.478 35.974 38.460 -0.015 0.000 1.561 41 Y HN 0.542 nan 8.280 nan 0.000 0.657 42 N N 0.433 119.144 118.700 0.019 0.000 2.104 42 N HA -0.215 4.528 4.740 0.006 0.000 0.190 42 N C 1.130 176.679 175.510 0.064 0.000 1.024 42 N CA 2.101 55.175 53.050 0.042 0.000 0.853 42 N CB -0.400 38.104 38.487 0.028 0.000 1.008 42 N HN 0.587 nan 8.380 nan 0.000 0.424 43 N N 1.005 119.727 118.700 0.038 0.000 2.216 43 N HA 0.050 4.793 4.740 0.006 0.000 0.183 43 N C 2.057 177.659 175.510 0.153 0.000 1.017 43 N CA 0.568 53.685 53.050 0.111 0.000 0.861 43 N CB -0.063 38.434 38.487 0.017 0.000 0.986 43 N HN 0.356 nan 8.380 nan 0.000 0.428 44 I N 1.611 122.231 120.570 0.083 0.000 2.226 44 I HA -0.233 3.941 4.170 0.006 0.000 0.245 44 I C 2.104 178.198 176.117 -0.039 0.000 1.100 44 I CA 1.163 62.432 61.300 -0.051 0.000 1.374 44 I CB -0.130 37.737 38.000 -0.222 0.000 1.057 44 I HN 0.047 nan 8.210 nan 0.000 0.413 45 K N 0.824 121.239 120.400 0.025 0.000 2.097 45 K HA -0.174 4.150 4.320 0.006 0.000 0.206 45 K C 2.109 178.738 176.600 0.048 0.000 1.049 45 K CA 1.233 57.540 56.287 0.033 0.000 0.933 45 K CB -0.073 32.462 32.500 0.058 0.000 0.717 45 K HN 0.289 nan 8.250 nan 0.000 0.442 46 K N 0.567 121.012 120.400 0.076 0.000 2.057 46 K HA -0.071 4.252 4.320 0.006 0.000 0.206 46 K C 1.791 178.444 176.600 0.089 0.000 1.050 46 K CA 1.104 57.443 56.287 0.087 0.000 0.935 46 K CB -0.106 32.466 32.500 0.121 0.000 0.715 46 K HN 0.088 nan 8.250 nan 0.000 0.439 47 N N 1.404 120.178 118.700 0.122 0.000 2.094 47 N HA -0.178 4.565 4.740 0.006 0.000 0.191 47 N C 1.690 177.227 175.510 0.044 0.000 1.023 47 N CA 1.171 54.289 53.050 0.113 0.000 0.857 47 N CB -0.328 38.320 38.487 0.269 0.000 1.013 47 N HN 0.152 nan 8.380 nan 0.000 0.426 48 L N 0.571 121.825 121.223 0.051 0.000 2.465 48 L HA -0.019 4.325 4.340 0.006 0.000 0.224 48 L C 2.199 179.073 176.870 0.007 0.000 1.145 48 L CA 0.620 55.481 54.840 0.035 0.000 0.834 48 L CB -0.151 41.927 42.059 0.031 0.000 0.944 48 L HN 0.187 nan 8.230 nan 0.000 0.451 49 K N 0.122 120.526 120.400 0.006 0.000 2.305 49 K HA -0.032 4.292 4.320 0.006 0.000 0.199 49 K C 0.338 176.916 176.600 -0.037 0.000 1.047 49 K CA 0.351 56.632 56.287 -0.009 0.000 0.976 49 K CB 0.426 32.929 32.500 0.006 0.000 0.765 49 K HN 0.091 nan 8.250 nan 0.000 0.474 50 E N 1.602 121.781 120.200 -0.036 0.000 2.316 50 E HA -0.030 4.323 4.350 0.006 0.000 0.275 50 E C 0.188 176.711 176.600 -0.129 0.000 1.029 50 E CA 0.120 56.482 56.400 -0.064 0.000 0.871 50 E CB 1.723 31.433 29.700 0.017 0.000 1.022 50 E HN 0.139 nan 8.360 nan 0.000 0.418 51 K N 2.625 122.857 120.400 -0.281 0.000 2.063 51 K HA -0.177 4.147 4.320 0.006 0.000 0.208 51 K C 0.916 177.328 176.600 -0.313 0.000 1.048 51 K CA 1.377 57.435 56.287 -0.383 0.000 0.928 51 K CB 0.002 32.110 32.500 -0.653 0.000 0.713 51 K HN 0.393 nan 8.250 nan 0.000 0.442 52 Y N 0.259 120.549 120.300 -0.015 0.000 2.578 52 Y HA 0.021 4.575 4.550 0.006 0.000 0.297 52 Y C 1.665 177.613 175.900 0.080 0.000 1.176 52 Y CA -0.056 58.039 58.100 -0.007 0.000 1.315 52 Y CB -0.299 38.062 38.460 -0.165 0.000 1.031 52 Y HN 0.117 nan 8.280 nan 0.000 0.524 53 I N 0.280 120.911 120.570 0.100 0.000 2.567 53 I HA -0.292 3.882 4.170 0.006 0.000 0.257 53 I C 1.264 177.363 176.117 -0.029 0.000 1.184 53 I CA 1.118 62.326 61.300 -0.154 0.000 1.451 53 I CB -0.003 37.794 38.000 -0.339 0.000 1.089 53 I HN 0.254 nan 8.210 nan 0.000 0.441 54 N N 1.276 119.990 118.700 0.023 0.000 2.521 54 N HA -0.070 4.674 4.740 0.006 0.000 0.188 54 N C 0.452 176.006 175.510 0.073 0.000 1.146 54 N CA 0.645 53.720 53.050 0.042 0.000 0.893 54 N CB -0.176 38.326 38.487 0.026 0.000 0.975 54 N HN 0.487 nan 8.380 nan 0.000 0.451 55 N N -0.268 118.499 118.700 0.111 0.000 2.187 55 N HA 0.025 4.769 4.740 0.006 0.000 0.212 55 N C 0.184 175.753 175.510 0.099 0.000 1.152 55 N CA -0.171 52.947 53.050 0.114 0.000 0.872 55 N CB 0.909 39.492 38.487 0.160 0.000 1.025 55 N HN 0.009 nan 8.380 nan 0.000 0.514 56 V N -2.252 117.725 119.914 0.105 0.000 3.083 56 V HA 0.379 4.502 4.120 0.006 0.000 0.306 56 V C 1.026 177.168 176.094 0.080 0.000 1.077 56 V CA -0.330 62.037 62.300 0.112 0.000 1.073 56 V CB 1.644 33.571 31.823 0.173 0.000 1.081 56 V HN -0.031 nan 8.190 nan 0.000 0.474 57 S N 1.754 117.487 115.700 0.055 0.000 2.421 57 S HA 0.318 4.792 4.470 0.006 0.000 0.224 57 S C 0.633 175.271 174.600 0.062 0.000 1.035 57 S CA 0.475 58.694 58.200 0.033 0.000 0.953 57 S CB -0.178 63.008 63.200 -0.023 0.000 0.810 57 S HN 0.639 nan 8.310 nan 0.000 0.497 58 I N 2.138 122.766 120.570 0.097 0.000 2.339 58 I HA 0.326 4.500 4.170 0.006 0.000 0.290 58 I C 0.160 176.362 176.117 0.140 0.000 0.994 58 I CA -0.493 60.868 61.300 0.101 0.000 1.191 58 I CB 0.694 38.762 38.000 0.113 0.000 1.343 58 I HN 0.140 nan 8.210 nan 0.000 0.458 59 K N 3.959 124.400 120.400 0.069 0.000 3.156 59 K HA -0.224 4.100 4.320 0.006 0.000 0.266 59 K C 1.079 177.794 176.600 0.192 0.000 0.966 59 K CA 0.466 56.804 56.287 0.085 0.000 0.719 59 K CB -0.827 31.640 32.500 -0.054 0.000 1.333 59 K HN 0.559 nan 8.250 nan 0.000 0.468 60 K N 0.818 121.306 120.400 0.148 0.000 2.113 60 K HA -0.224 4.100 4.320 0.006 0.000 0.208 60 K C 1.719 178.404 176.600 0.142 0.000 1.047 60 K CA 1.914 58.286 56.287 0.142 0.000 0.928 60 K CB -0.139 32.419 32.500 0.098 0.000 0.716 60 K HN 0.573 nan 8.250 nan 0.000 0.446 61 D N 1.274 121.742 120.400 0.113 0.000 2.172 61 D HA -0.227 4.416 4.640 0.006 0.000 0.196 61 D C 1.713 178.091 176.300 0.129 0.000 0.999 61 D CA 1.294 55.353 54.000 0.097 0.000 0.856 61 D CB -0.157 40.683 40.800 0.066 0.000 0.934 61 D HN 0.140 nan 8.370 nan 0.000 0.453 62 I N 0.603 121.284 120.570 0.184 0.000 2.339 62 I HA -0.064 4.109 4.170 0.006 0.000 0.245 62 I C 2.799 179.154 176.117 0.397 0.000 1.096 62 I CA 0.288 61.742 61.300 0.256 0.000 1.408 62 I CB -0.828 37.359 38.000 0.312 0.000 1.092 62 I HN 0.053 nan 8.210 nan 0.000 0.423 63 L N 0.089 121.549 121.223 0.394 0.000 2.191 63 L HA -0.196 4.147 4.340 0.006 0.000 0.212 63 L C 2.046 179.157 176.870 0.401 0.000 1.103 63 L CA 0.852 55.898 54.840 0.343 0.000 0.769 63 L CB -0.351 41.792 42.059 0.141 0.000 0.908 63 L HN 0.222 nan 8.230 nan 0.000 0.438 64 L N -0.677 120.710 121.223 0.272 0.000 2.592 64 L HA 0.099 4.442 4.340 0.006 0.000 0.227 64 L C 1.026 177.997 176.870 0.167 0.000 1.127 64 L CA 0.658 55.614 54.840 0.193 0.000 0.884 64 L CB -0.747 41.381 42.059 0.115 0.000 1.065 64 L HN 0.051 nan 8.230 nan 0.000 0.457 65 K N 0.333 120.847 120.400 0.190 0.000 2.319 65 K HA 0.352 4.676 4.320 0.006 0.000 0.265 65 K C 0.522 177.131 176.600 0.015 0.000 1.000 65 K CA -0.158 56.165 56.287 0.059 0.000 0.943 65 K CB 0.698 33.180 32.500 -0.030 0.000 0.950 65 K HN 0.113 nan 8.250 nan 0.000 0.485 66 A N 3.915 126.700 122.820 -0.058 0.000 2.511 66 A HA 0.079 4.403 4.320 0.006 0.000 0.242 66 A C -1.437 175.982 177.584 -0.276 0.000 1.069 66 A CA -1.036 50.931 52.037 -0.117 0.000 0.763 66 A CB -0.140 18.803 19.000 -0.095 0.000 1.001 66 A HN 0.528 nan 8.150 nan 0.000 0.498 67 P HA -0.197 nan 4.420 nan 0.000 0.216 67 P C 0.709 177.631 177.300 -0.630 0.000 1.150 67 P CA 1.658 64.352 63.100 -0.676 0.000 0.837 67 P CB -0.059 31.035 31.700 -1.011 0.000 0.786 68 D N -1.057 119.033 120.400 -0.517 0.000 2.264 68 D HA -0.139 4.505 4.640 0.006 0.000 0.208 68 D C 1.446 177.661 176.300 -0.141 0.000 0.966 68 D CA 0.757 54.631 54.000 -0.210 0.000 0.864 68 D CB -1.133 39.648 40.800 -0.031 0.000 0.933 68 D HN 0.057 nan 8.370 nan 0.000 0.499 69 N N 0.565 119.160 118.700 -0.175 0.000 2.216 69 N HA -0.046 4.698 4.740 0.006 0.000 0.183 69 N C 1.900 177.313 175.510 -0.161 0.000 1.017 69 N CA 0.261 53.230 53.050 -0.134 0.000 0.861 69 N CB -0.068 38.352 38.487 -0.112 0.000 0.986 69 N HN 0.208 nan 8.380 nan 0.000 0.428 70 I N 1.379 121.773 120.570 -0.292 0.000 2.127 70 I HA -0.215 3.959 4.170 0.006 0.000 0.241 70 I C 2.134 178.184 176.117 -0.112 0.000 1.075 70 I CA 0.992 62.108 61.300 -0.306 0.000 1.334 70 I CB -0.895 36.673 38.000 -0.720 0.000 1.040 70 I HN 0.070 nan 8.210 nan 0.000 0.405 71 I N 0.234 120.768 120.570 -0.061 0.000 2.226 71 I HA -0.275 3.899 4.170 0.006 0.000 0.245 71 I C 2.717 178.845 176.117 0.018 0.000 1.100 71 I CA 1.327 62.652 61.300 0.041 0.000 1.374 71 I CB -0.351 37.704 38.000 0.091 0.000 1.057 71 I HN 0.168 nan 8.210 nan 0.000 0.413 72 R N 0.172 120.667 120.500 -0.008 0.000 2.100 72 R HA -0.026 4.318 4.340 0.006 0.000 0.220 72 R C 1.659 177.956 176.300 -0.006 0.000 1.091 72 R CA 0.853 56.951 56.100 -0.002 0.000 0.986 72 R CB 0.090 30.387 30.300 -0.005 0.000 0.888 72 R HN 0.294 nan 8.270 nan 0.000 0.444 73 E N -0.175 120.013 120.200 -0.020 0.000 2.490 73 E HA 0.059 4.413 4.350 0.006 0.000 0.209 73 E C -0.054 176.540 176.600 -0.010 0.000 0.971 73 E CA 0.330 56.721 56.400 -0.015 0.000 0.988 73 E CB 1.012 30.698 29.700 -0.023 0.000 1.029 73 E HN 0.181 nan 8.360 nan 0.000 0.496 74 E N 0.832 121.024 120.200 -0.012 0.000 4.044 74 E HA 0.201 4.554 4.350 0.006 0.000 0.216 74 E C 0.504 177.127 176.600 0.039 0.000 1.104 74 E CA -0.111 56.293 56.400 0.006 0.000 1.383 74 E CB 0.707 30.398 29.700 -0.015 0.000 1.195 74 E HN 0.062 nan 8.360 nan 0.000 0.442 75 K N 0.565 120.991 120.400 0.043 0.000 2.113 75 K HA -0.154 4.169 4.320 0.006 0.000 0.208 75 K C 1.990 178.648 176.600 0.097 0.000 1.047 75 K CA 1.905 58.232 56.287 0.067 0.000 0.928 75 K CB -0.012 32.517 32.500 0.048 0.000 0.716 75 K HN 0.133 nan 8.250 nan 0.000 0.446 76 S N 0.635 116.385 115.700 0.083 0.000 2.515 76 S HA -0.034 4.440 4.470 0.006 0.000 0.231 76 S C 1.323 176.013 174.600 0.150 0.000 0.987 76 S CA 0.657 58.916 58.200 0.099 0.000 0.936 76 S CB 0.071 63.311 63.200 0.066 0.000 0.766 76 S HN 0.173 nan 8.310 nan 0.000 0.528 77 E N 0.916 121.216 120.200 0.167 0.000 2.481 77 E HA 0.128 4.482 4.350 0.006 0.000 0.198 77 E C 1.552 178.364 176.600 0.354 0.000 1.027 77 E CA 0.035 56.590 56.400 0.257 0.000 0.900 77 E CB -0.005 29.824 29.700 0.214 0.000 0.993 77 E HN 0.806 nan 8.360 nan 0.000 0.482 78 E N 0.480 120.863 120.200 0.306 0.000 2.049 78 E HA -0.217 4.136 4.350 0.006 0.000 0.198 78 E C 1.710 178.649 176.600 0.565 0.000 1.007 78 E CA 1.031 57.679 56.400 0.412 0.000 0.809 78 E CB -0.105 29.796 29.700 0.334 0.000 0.749 78 E HN 0.150 nan 8.360 nan 0.000 0.450 79 F N 0.579 120.717 119.950 0.314 0.000 2.102 79 F HA -0.184 4.346 4.527 0.006 0.000 0.298 79 F C 2.004 178.023 175.800 0.365 0.000 1.105 79 F CA 1.673 59.836 58.000 0.272 0.000 1.239 79 F CB -0.698 38.378 39.000 0.126 0.000 0.991 79 F HN 0.152 nan 8.300 nan 0.000 0.474 80 F N -0.049 120.058 119.950 0.260 0.000 2.065 80 F HA -0.310 4.221 4.527 0.006 0.000 0.298 80 F C 2.315 178.172 175.800 0.095 0.000 1.112 80 F CA 2.286 60.360 58.000 0.124 0.000 1.212 80 F CB -1.401 37.689 39.000 0.151 0.000 0.975 80 F HN 0.178 nan 8.300 nan 0.000 0.476 81 Y N -0.364 119.889 120.300 -0.078 0.000 2.145 81 Y HA -0.238 4.316 4.550 0.006 0.000 0.286 81 Y C 2.120 177.893 175.900 -0.211 0.000 1.145 81 Y CA 2.183 60.129 58.100 -0.256 0.000 1.148 81 Y CB -0.837 37.569 38.460 -0.091 0.000 0.981 81 Y HN 0.086 nan 8.280 nan 0.000 0.507 82 F N -1.508 118.567 119.950 0.208 0.000 2.234 82 F HA -0.171 4.359 4.527 0.006 0.000 0.299 82 F C 2.202 178.067 175.800 0.107 0.000 1.087 82 F CA 1.109 59.247 58.000 0.229 0.000 1.340 82 F CB -0.805 38.353 39.000 0.264 0.000 1.031 82 F HN 0.142 nan 8.300 nan 0.000 0.500 83 F N 1.248 121.066 119.950 -0.221 0.000 2.075 83 F HA -0.209 4.322 4.527 0.006 0.000 0.297 83 F C 2.192 177.762 175.800 -0.383 0.000 1.113 83 F CA 1.719 59.491 58.000 -0.381 0.000 1.218 83 F CB -1.320 37.262 39.000 -0.697 0.000 0.984 83 F HN 0.012 nan 8.300 nan 0.000 0.472 84 N N -1.464 116.926 118.700 -0.518 0.000 2.142 84 N HA -0.202 4.542 4.740 0.006 0.000 0.186 84 N C 2.005 176.917 175.510 -0.998 0.000 1.023 84 N CA 0.873 53.341 53.050 -0.970 0.000 0.852 84 N CB -0.155 37.531 38.487 -1.334 0.000 0.998 84 N HN 0.238 nan 8.380 nan 0.000 0.424 85 H N -0.784 117.939 119.070 -0.578 0.000 2.423 85 H HA -0.116 4.444 4.556 0.006 0.000 0.297 85 H C 1.702 176.814 175.328 -0.360 0.000 1.075 85 H CA 0.924 56.771 56.048 -0.334 0.000 1.342 85 H CB -0.284 29.325 29.762 -0.255 0.000 1.395 85 H HN 0.320 nan 8.280 nan 0.000 0.530 86 F N 1.167 120.758 119.950 -0.597 0.000 2.095 86 F HA -0.241 4.290 4.527 0.006 0.000 0.298 86 F C 2.471 178.035 175.800 -0.393 0.000 1.104 86 F CA 1.086 58.477 58.000 -1.014 0.000 1.232 86 F CB -0.808 37.804 39.000 -0.646 0.000 0.987 86 F HN 0.077 nan 8.300 nan 0.000 0.475 87 C N 0.275 119.333 119.300 -0.403 0.000 2.413 87 C HA -0.194 4.270 4.460 0.006 0.000 0.276 87 C C 2.705 177.490 174.990 -0.343 0.000 1.236 87 C CA 0.832 59.605 59.018 -0.407 0.000 1.735 87 C CB -1.727 25.827 27.740 -0.310 0.000 2.031 87 C HN 0.480 nan 8.230 nan 0.000 0.474 88 F N 0.250 119.975 119.950 -0.374 0.000 2.171 88 F HA -0.086 4.445 4.527 0.006 0.000 0.300 88 F C 2.301 177.988 175.800 -0.188 0.000 1.090 88 F CA 1.197 58.965 58.000 -0.387 0.000 1.293 88 F CB -1.683 37.018 39.000 -0.498 0.000 1.013 88 F HN 0.349 nan 8.300 nan 0.000 0.486 89 Y N 0.823 121.058 120.300 -0.107 0.000 2.097 89 Y HA -0.241 4.313 4.550 0.006 0.000 0.282 89 Y C 2.272 178.084 175.900 -0.145 0.000 1.152 89 Y CA 1.460 59.503 58.100 -0.095 0.000 1.136 89 Y CB -0.664 37.710 38.460 -0.145 0.000 0.975 89 Y HN -0.082 nan 8.280 nan 0.000 0.498 90 I N 0.665 120.869 120.570 -0.610 0.000 2.163 90 I HA -0.322 3.851 4.170 0.006 0.000 0.243 90 I C 2.584 178.568 176.117 -0.222 0.000 1.085 90 I CA 1.644 62.604 61.300 -0.566 0.000 1.347 90 I CB -1.371 36.312 38.000 -0.528 0.000 1.044 90 I HN 0.367 nan 8.210 nan 0.000 0.408 91 I N 0.932 121.401 120.570 -0.169 0.000 2.163 91 I HA -0.327 3.847 4.170 0.006 0.000 0.243 91 I C 2.275 178.401 176.117 0.016 0.000 1.085 91 I CA 1.308 62.533 61.300 -0.125 0.000 1.347 91 I CB -0.490 37.408 38.000 -0.170 0.000 1.044 91 I HN 0.277 nan 8.210 nan 0.000 0.408 92 N N 0.522 119.248 118.700 0.044 0.000 2.120 92 N HA -0.164 4.580 4.740 0.006 0.000 0.188 92 N C 1.756 177.279 175.510 0.021 0.000 1.024 92 N CA 1.148 54.240 53.050 0.070 0.000 0.852 92 N CB -0.275 38.279 38.487 0.111 0.000 1.003 92 N HN 0.355 nan 8.380 nan 0.000 0.424 93 E N -0.261 119.910 120.200 -0.047 0.000 2.204 93 E HA -0.060 4.294 4.350 0.006 0.000 0.194 93 E C 1.584 178.204 176.600 0.034 0.000 0.989 93 E CA 1.227 57.603 56.400 -0.040 0.000 0.824 93 E CB -0.092 29.490 29.700 -0.197 0.000 0.756 93 E HN 0.601 nan 8.360 nan 0.000 0.477 94 T N -2.214 112.386 114.554 0.076 0.000 2.975 94 T HA -0.031 4.323 4.350 0.006 0.000 0.257 94 T C 1.311 176.117 174.700 0.175 0.000 1.003 94 T CA 0.344 62.548 62.100 0.173 0.000 0.932 94 T CB -0.317 68.656 68.868 0.174 0.000 1.087 94 T HN 0.090 nan 8.240 nan 0.000 0.512 95 N N 3.208 122.034 118.700 0.210 0.000 2.272 95 N HA -0.205 4.538 4.740 0.006 0.000 0.185 95 N C 1.671 177.191 175.510 0.017 0.000 1.014 95 N CA 1.381 54.594 53.050 0.272 0.000 0.870 95 N CB -0.590 38.029 38.487 0.220 0.000 0.975 95 N HN 0.665 nan 8.380 nan 0.000 0.433 96 K N -0.818 119.463 120.400 -0.198 0.000 2.442 96 K HA -0.156 4.168 4.320 0.006 0.000 0.198 96 K C 0.539 176.810 176.600 -0.549 0.000 1.042 96 K CA 0.960 57.012 56.287 -0.393 0.000 0.958 96 K CB -0.344 31.839 32.500 -0.528 0.000 0.766 96 K HN 0.425 nan 8.250 nan 0.000 0.474 97 Y N 0.822 121.011 120.300 -0.186 0.000 2.458 97 Y HA 0.330 4.883 4.550 0.006 0.000 0.256 97 Y C 0.775 176.643 175.900 -0.052 0.000 1.159 97 Y CA -0.646 57.268 58.100 -0.309 0.000 1.261 97 Y CB 0.810 39.080 38.460 -0.317 0.000 1.119 97 Y HN 0.090 nan 8.280 nan 0.000 0.524 98 A N 0.694 123.533 122.820 0.030 0.000 2.260 98 A HA 0.335 4.659 4.320 0.006 0.000 0.308 98 A C 0.763 178.368 177.584 0.035 0.000 1.254 98 A CA -0.412 51.583 52.037 -0.071 0.000 0.874 98 A CB 0.613 19.341 19.000 -0.452 0.000 1.153 98 A HN 0.379 nan 8.150 nan 0.000 0.527 99 L N 3.149 124.419 121.223 0.078 0.000 2.056 99 L HA 0.059 4.403 4.340 0.006 0.000 0.207 99 L C 1.244 178.184 176.870 0.116 0.000 1.078 99 L CA 2.829 57.737 54.840 0.112 0.000 0.749 99 L CB -0.374 41.766 42.059 0.135 0.000 0.901 99 L HN 0.870 nan 8.230 nan 0.000 0.433 100 T N -4.363 110.230 114.554 0.065 0.000 2.864 100 T HA 0.484 4.838 4.350 0.006 0.000 0.299 100 T C -0.753 173.933 174.700 -0.022 0.000 1.166 100 T CA -0.667 61.514 62.100 0.134 0.000 1.007 100 T CB 1.167 70.166 68.868 0.220 0.000 1.219 100 T HN -0.099 nan 8.240 nan 0.000 0.506 101 F N 0.796 120.772 119.950 0.045 0.000 2.495 101 F HA 0.668 5.199 4.527 0.006 0.000 0.327 101 F C 0.387 176.192 175.800 0.008 0.000 1.103 101 F CA -0.812 57.186 58.000 -0.003 0.000 0.949 101 F CB 2.297 41.253 39.000 -0.073 0.000 1.142 101 F HN 0.634 nan 8.300 nan 0.000 0.457 102 K N 3.660 124.167 120.400 0.179 0.000 2.307 102 K HA 0.625 4.949 4.320 0.006 0.000 0.263 102 K C -1.391 175.324 176.600 0.191 0.000 0.973 102 K CA -0.727 55.657 56.287 0.161 0.000 0.846 102 K CB 0.905 33.466 32.500 0.103 0.000 1.100 102 K HN 0.550 nan 8.250 nan 0.000 0.438 103 M N 3.404 123.141 119.600 0.229 0.000 2.149 103 M HA 0.260 4.743 4.480 0.006 0.000 0.342 103 M C -0.409 176.120 176.300 0.382 0.000 1.068 103 M CA -0.642 54.839 55.300 0.301 0.000 0.991 103 M CB 1.380 34.119 32.600 0.231 0.000 1.596 103 M HN 0.403 nan 8.290 nan 0.000 0.439 104 N N 2.295 121.268 118.700 0.455 0.000 2.408 104 N HA 0.061 4.804 4.740 0.006 0.000 0.257 104 N C 0.590 176.500 175.510 0.667 0.000 1.064 104 N CA 0.056 53.412 53.050 0.511 0.000 0.952 104 N CB 0.388 39.189 38.487 0.523 0.000 1.093 104 N HN 0.678 nan 8.380 nan 0.000 0.490 105 F N 4.523 124.708 119.950 0.391 0.000 2.147 105 F HA -0.289 4.242 4.527 0.006 0.000 0.301 105 F C 2.050 178.083 175.800 0.388 0.000 1.084 105 F CA 2.020 60.245 58.000 0.375 0.000 1.268 105 F CB -0.039 39.086 39.000 0.209 0.000 1.009 105 F HN 0.667 nan 8.300 nan 0.000 0.486 106 A N -0.316 122.703 122.820 0.333 0.000 1.978 106 A HA -0.220 4.104 4.320 0.006 0.000 0.220 106 A C 2.005 179.488 177.584 -0.168 0.000 1.170 106 A CA 1.827 53.884 52.037 0.033 0.000 0.636 106 A CB -1.518 17.432 19.000 -0.084 0.000 0.810 106 A HN 0.462 nan 8.150 nan 0.000 0.448 107 F N -2.432 117.548 119.950 0.050 0.000 2.558 107 F HA -0.008 4.522 4.527 0.006 0.000 0.298 107 F C 1.585 177.304 175.800 -0.136 0.000 1.119 107 F CA 0.832 58.781 58.000 -0.085 0.000 1.451 107 F CB -0.219 38.703 39.000 -0.129 0.000 1.091 107 F HN 0.302 nan 8.300 nan 0.000 0.563 108 Y N -2.034 118.351 120.300 0.140 0.000 2.449 108 Y HA 0.139 4.693 4.550 0.006 0.000 0.254 108 Y C 1.820 177.695 175.900 -0.042 0.000 1.140 108 Y CA -0.116 58.072 58.100 0.146 0.000 1.272 108 Y CB 0.110 38.576 38.460 0.010 0.000 1.114 108 Y HN -0.001 nan 8.280 nan 0.000 0.525 109 I N 1.034 121.509 120.570 -0.157 0.000 3.854 109 I HA 0.107 4.281 4.170 0.006 0.000 0.312 109 I C -1.021 175.007 176.117 -0.149 0.000 1.273 109 I CA -0.609 60.586 61.300 -0.175 0.000 1.298 109 I CB -0.546 37.303 38.000 -0.251 0.000 1.071 109 I HN -0.131 nan 8.210 nan 0.000 0.428 110 P HA -0.093 nan 4.420 nan 0.000 0.237 110 P C 0.391 177.386 177.300 -0.509 0.000 1.178 110 P CA 1.268 64.078 63.100 -0.484 0.000 0.766 110 P CB -0.219 31.085 31.700 -0.660 0.000 0.876 111 Y N -0.421 119.938 120.300 0.098 0.000 2.485 111 Y HA 0.441 4.995 4.550 0.006 0.000 0.260 111 Y C 1.817 177.776 175.900 0.097 0.000 1.173 111 Y CA 0.184 58.338 58.100 0.090 0.000 1.252 111 Y CB -0.381 38.202 38.460 0.204 0.000 1.123 111 Y HN 0.057 nan 8.280 nan 0.000 0.524 112 G N 0.705 109.594 108.800 0.149 0.000 2.512 112 G HA2 -0.362 3.601 3.960 0.006 0.000 0.240 112 G HA3 -0.362 3.601 3.960 0.006 0.000 0.240 112 G C 1.261 176.258 174.900 0.162 0.000 1.246 112 G CA 0.258 45.432 45.100 0.123 0.000 0.919 112 G HN 0.531 nan 8.290 nan 0.000 0.577 113 S N -0.597 115.181 115.700 0.130 0.000 2.400 113 S HA -0.092 4.382 4.470 0.006 0.000 0.232 113 S C 2.500 177.205 174.600 0.175 0.000 1.025 113 S CA 2.686 60.959 58.200 0.121 0.000 0.993 113 S CB -0.442 62.802 63.200 0.072 0.000 0.808 113 S HN 2.048 nan 8.310 nan 0.000 0.478 114 V N 2.739 122.795 119.914 0.236 0.000 2.324 114 V HA -0.074 4.049 4.120 0.006 0.000 0.250 114 V C 2.471 178.774 176.094 0.348 0.000 1.060 114 V CA 2.380 64.861 62.300 0.301 0.000 1.042 114 V CB -1.450 30.625 31.823 0.420 0.000 0.650 114 V HN 0.634 nan 8.190 nan 0.000 0.450 115 G N -0.420 108.641 108.800 0.434 0.000 2.471 115 G HA2 -0.149 3.815 3.960 0.006 0.000 0.219 115 G HA3 -0.149 3.815 3.960 0.006 0.000 0.219 115 G C 1.399 176.436 174.900 0.228 0.000 1.125 115 G CA 0.875 46.192 45.100 0.361 0.000 0.775 115 G HN 0.499 nan 8.290 nan 0.000 0.548 116 I N 1.478 122.176 120.570 0.214 0.000 2.406 116 I HA -0.027 4.147 4.170 0.006 0.000 0.249 116 I C 2.059 178.308 176.117 0.219 0.000 1.122 116 I CA 0.622 62.052 61.300 0.216 0.000 1.431 116 I CB -0.821 37.301 38.000 0.203 0.000 1.087 116 I HN 0.051 nan 8.210 nan 0.000 0.424 117 D N 1.110 121.626 120.400 0.193 0.000 2.104 117 D HA -0.135 4.509 4.640 0.006 0.000 0.194 117 D C 2.474 178.891 176.300 0.195 0.000 0.994 117 D CA 1.113 55.231 54.000 0.197 0.000 0.830 117 D CB -0.243 40.632 40.800 0.124 0.000 0.959 117 D HN 0.106 nan 8.370 nan 0.000 0.452 118 V N 1.084 121.066 119.914 0.113 0.000 2.287 118 V HA -0.238 3.886 4.120 0.006 0.000 0.248 118 V C 2.536 178.542 176.094 -0.147 0.000 1.053 118 V CA 1.225 63.411 62.300 -0.191 0.000 1.027 118 V CB -0.531 30.864 31.823 -0.713 0.000 0.646 118 V HN 0.138 nan 8.190 nan 0.000 0.447 119 L N 0.503 121.687 121.223 -0.064 0.000 2.042 119 L HA -0.185 4.158 4.340 0.006 0.000 0.210 119 L C 2.433 179.324 176.870 0.036 0.000 1.076 119 L CA 2.329 57.079 54.840 -0.151 0.000 0.749 119 L CB -0.795 41.163 42.059 -0.169 0.000 0.893 119 L HN 0.299 nan 8.230 nan 0.000 0.432 120 K N -0.017 120.427 120.400 0.073 0.000 2.032 120 K HA -0.187 4.136 4.320 0.006 0.000 0.209 120 K C 1.901 178.518 176.600 0.029 0.000 1.048 120 K CA 1.880 58.179 56.287 0.020 0.000 0.927 120 K CB -0.550 31.990 32.500 0.067 0.000 0.712 120 K HN 0.379 nan 8.250 nan 0.000 0.441 121 N N 0.107 118.835 118.700 0.046 0.000 2.120 121 N HA -0.126 4.618 4.740 0.006 0.000 0.188 121 N C 1.767 177.356 175.510 0.132 0.000 1.024 121 N CA 1.406 54.508 53.050 0.086 0.000 0.852 121 N CB -0.403 38.119 38.487 0.057 0.000 1.003 121 N HN 0.038 nan 8.380 nan 0.000 0.424 122 V N 0.677 120.595 119.914 0.008 0.000 2.287 122 V HA -0.210 3.914 4.120 0.006 0.000 0.248 122 V C 1.908 177.991 176.094 -0.019 0.000 1.053 122 V CA 1.412 63.703 62.300 -0.016 0.000 1.027 122 V CB -0.634 31.097 31.823 -0.153 0.000 0.646 122 V HN 0.121 nan 8.190 nan 0.000 0.447 123 F N 0.468 120.365 119.950 -0.087 0.000 2.186 123 F HA -0.141 4.390 4.527 0.006 0.000 0.299 123 F C 2.276 178.055 175.800 -0.034 0.000 1.090 123 F CA 1.735 59.681 58.000 -0.091 0.000 1.307 123 F CB -0.505 38.385 39.000 -0.184 0.000 1.019 123 F HN 0.209 nan 8.300 nan 0.000 0.489 124 D N -1.183 119.294 120.400 0.129 0.000 2.117 124 D HA -0.231 4.413 4.640 0.006 0.000 0.197 124 D C 2.008 178.396 176.300 0.146 0.000 0.987 124 D CA 1.250 55.300 54.000 0.083 0.000 0.829 124 D CB -0.651 40.182 40.800 0.054 0.000 0.961 124 D HN 0.251 nan 8.370 nan 0.000 0.460 125 Y N 1.201 121.515 120.300 0.023 0.000 2.163 125 Y HA -0.091 4.463 4.550 0.006 0.000 0.288 125 Y C 2.236 178.081 175.900 -0.091 0.000 1.136 125 Y CA 1.130 59.214 58.100 -0.025 0.000 1.147 125 Y CB -0.478 38.008 38.460 0.042 0.000 0.987 125 Y HN -0.094 nan 8.280 nan 0.000 0.509 126 L N -1.303 119.872 121.223 -0.080 0.000 2.127 126 L HA -0.276 4.067 4.340 0.006 0.000 0.211 126 L C 2.244 179.026 176.870 -0.145 0.000 1.089 126 L CA 1.755 56.468 54.840 -0.212 0.000 0.757 126 L CB -0.814 41.070 42.059 -0.291 0.000 0.899 126 L HN 0.296 nan 8.230 nan 0.000 0.434 127 Y N 0.726 120.925 120.300 -0.169 0.000 2.200 127 Y HA -0.213 4.340 4.550 0.006 0.000 0.290 127 Y C 2.640 178.403 175.900 -0.229 0.000 1.137 127 Y CA 1.452 59.468 58.100 -0.140 0.000 1.163 127 Y CB 0.115 38.526 38.460 -0.081 0.000 0.988 127 Y HN 0.113 nan 8.280 nan 0.000 0.518 128 E N 0.332 120.425 120.200 -0.177 0.000 2.106 128 E HA -0.168 4.186 4.350 0.006 0.000 0.192 128 E C 2.147 178.284 176.600 -0.772 0.000 0.984 128 E CA 1.267 57.357 56.400 -0.517 0.000 0.806 128 E CB -0.372 28.984 29.700 -0.573 0.000 0.750 128 E HN 0.541 nan 8.360 nan 0.000 0.458 129 L N 0.603 121.468 121.223 -0.598 0.000 2.465 129 L HA -0.004 4.339 4.340 0.006 0.000 0.224 129 L C 0.968 177.663 176.870 -0.292 0.000 1.145 129 L CA 0.241 54.825 54.840 -0.427 0.000 0.834 129 L CB -0.495 41.342 42.059 -0.370 0.000 0.944 129 L HN 0.268 nan 8.230 nan 0.000 0.451 130 N N 0.684 119.195 118.700 -0.315 0.000 2.780 130 N HA -0.174 4.570 4.740 0.006 0.000 0.248 130 N C -0.323 175.121 175.510 -0.109 0.000 1.102 130 N CA -0.237 52.664 53.050 -0.247 0.000 0.697 130 N CB -0.309 38.046 38.487 -0.220 0.000 1.028 130 N HN 0.096 nan 8.380 nan 0.000 0.554 131 I N 1.168 121.692 120.570 -0.075 0.000 2.331 131 I HA 0.351 4.524 4.170 0.006 0.000 0.292 131 I C -1.929 174.253 176.117 0.107 0.000 0.998 131 I CA -1.970 59.360 61.300 0.051 0.000 1.267 131 I CB 0.506 38.577 38.000 0.119 0.000 1.386 131 I HN -0.048 nan 8.210 nan 0.000 0.476 132 P HA 0.070 nan 4.420 nan 0.000 0.266 132 P C -0.276 177.184 177.300 0.266 0.000 1.195 132 P CA 0.312 63.611 63.100 0.332 0.000 0.768 132 P CB 0.431 32.431 31.700 0.501 0.000 0.838 133 T N 0.532 115.190 114.554 0.174 0.000 2.893 133 T HA 0.787 5.141 4.350 0.006 0.000 0.291 133 T C -0.433 174.355 174.700 0.147 0.000 1.028 133 T CA -0.784 61.377 62.100 0.102 0.000 0.995 133 T CB 0.938 69.802 68.868 -0.007 0.000 1.051 133 T HN 0.129 nan 8.240 nan 0.000 0.470 134 I N 2.302 122.997 120.570 0.207 0.000 2.499 134 I HA 0.379 4.553 4.170 0.006 0.000 0.288 134 I C -1.157 175.131 176.117 0.286 0.000 1.048 134 I CA -1.177 60.271 61.300 0.245 0.000 1.062 134 I CB 2.196 40.346 38.000 0.251 0.000 1.238 134 I HN 0.505 nan 8.210 nan 0.000 0.426 135 L N 5.987 127.349 121.223 0.232 0.000 2.255 135 L HA 0.382 4.725 4.340 0.006 0.000 0.289 135 L C -0.301 176.664 176.870 0.159 0.000 1.046 135 L CA 0.120 55.084 54.840 0.206 0.000 0.816 135 L CB 0.615 42.631 42.059 -0.073 0.000 1.197 135 L HN 0.427 nan 8.230 nan 0.000 0.427 136 D N 5.112 125.643 120.400 0.218 0.000 2.422 136 D HA 0.157 4.801 4.640 0.006 0.000 0.227 136 D C 0.296 176.720 176.300 0.207 0.000 1.190 136 D CA 0.260 54.377 54.000 0.195 0.000 0.905 136 D CB 0.762 41.684 40.800 0.203 0.000 1.034 136 D HN 0.716 nan 8.370 nan 0.000 0.507 137 M N 2.040 121.705 119.600 0.108 0.000 2.211 137 M HA 0.126 4.609 4.480 0.006 0.000 0.338 137 M C -0.065 176.207 176.300 -0.046 0.000 0.893 137 M CA -0.144 55.172 55.300 0.027 0.000 1.096 137 M CB 0.328 32.835 32.600 -0.156 0.000 1.923 137 M HN 0.142 nan 8.290 nan 0.000 0.656 138 K N 2.388 122.788 120.400 0.000 0.000 3.148 138 K HA -0.165 4.158 4.320 0.006 0.000 0.267 138 K C -0.199 176.361 176.600 -0.067 0.000 0.996 138 K CA 0.691 56.984 56.287 0.010 0.000 0.737 138 K CB -2.287 30.239 32.500 0.044 0.000 1.308 138 K HN 0.697 nan 8.250 nan 0.000 0.470 139 I N -0.812 119.666 120.570 -0.153 0.000 2.754 139 I HA 0.175 4.349 4.170 0.006 0.000 0.285 139 I C 0.303 176.366 176.117 -0.090 0.000 1.166 139 I CA 0.063 61.187 61.300 -0.293 0.000 1.417 139 I CB 0.633 38.347 38.000 -0.476 0.000 1.382 139 I HN 0.383 nan 8.210 nan 0.000 0.588 140 N N 2.341 121.013 118.700 -0.047 0.000 2.516 140 N HA 0.551 5.295 4.740 0.006 0.000 0.268 140 N C -1.676 173.911 175.510 0.129 0.000 1.096 140 N CA -0.899 52.189 53.050 0.064 0.000 0.954 140 N CB 2.215 40.742 38.487 0.066 0.000 1.676 140 N HN 0.810 nan 8.380 nan 0.000 0.490 141 D N 0.264 120.740 120.400 0.127 0.000 2.809 141 D HA 0.270 4.914 4.640 0.006 0.000 0.336 141 D C -0.913 175.427 176.300 0.066 0.000 1.367 141 D CA -0.541 53.523 54.000 0.106 0.000 0.815 141 D CB 1.527 42.406 40.800 0.131 0.000 1.381 141 D HN 0.599 nan 8.370 nan 0.000 0.471 142 I N -0.965 119.628 120.570 0.039 0.000 2.882 142 I HA 0.463 4.637 4.170 0.006 0.000 0.286 142 I C 1.631 177.764 176.117 0.026 0.000 1.139 142 I CA 0.052 61.365 61.300 0.023 0.000 1.379 142 I CB 0.589 38.593 38.000 0.007 0.000 1.410 142 I HN 0.402 nan 8.210 nan 0.000 0.594 143 G N 2.697 111.511 108.800 0.024 0.000 2.513 143 G HA2 -0.353 3.610 3.960 0.006 0.000 0.219 143 G HA3 -0.353 3.610 3.960 0.006 0.000 0.219 143 G C 1.339 176.246 174.900 0.012 0.000 1.160 143 G CA 1.258 46.375 45.100 0.028 0.000 0.767 143 G HN 0.945 nan 8.290 nan 0.000 0.571 144 N N -0.047 118.652 118.700 -0.003 0.000 2.149 144 N HA -0.126 4.618 4.740 0.006 0.000 0.188 144 N C 2.063 177.548 175.510 -0.042 0.000 1.019 144 N CA 1.809 54.847 53.050 -0.020 0.000 0.857 144 N CB -0.103 38.370 38.487 -0.023 0.000 0.997 144 N HN 0.288 nan 8.380 nan 0.000 0.426 145 T N 0.156 114.683 114.554 -0.045 0.000 2.851 145 T HA -0.018 4.336 4.350 0.006 0.000 0.262 145 T C 1.893 176.520 174.700 -0.123 0.000 1.043 145 T CA 0.376 62.418 62.100 -0.096 0.000 1.140 145 T CB -0.255 68.565 68.868 -0.080 0.000 0.872 145 T HN 0.018 nan 8.240 nan 0.000 0.446 146 V N 3.027 122.932 119.914 -0.015 0.000 2.594 146 V HA -0.174 3.950 4.120 0.006 0.000 0.253 146 V C 2.499 178.629 176.094 0.059 0.000 1.069 146 V CA 1.699 64.048 62.300 0.083 0.000 1.082 146 V CB -0.549 31.368 31.823 0.157 0.000 0.680 146 V HN 0.608 nan 8.190 nan 0.000 0.469 147 K N -0.390 120.017 120.400 0.012 0.000 2.281 147 K HA -0.197 4.127 4.320 0.006 0.000 0.203 147 K C 1.607 178.196 176.600 -0.019 0.000 1.046 147 K CA 1.780 58.075 56.287 0.013 0.000 0.938 147 K CB -0.552 31.946 32.500 -0.004 0.000 0.737 147 K HN 0.471 nan 8.250 nan 0.000 0.458 148 N N 0.621 119.256 118.700 -0.107 0.000 2.142 148 N HA -0.128 4.615 4.740 0.006 0.000 0.186 148 N C 1.647 177.091 175.510 -0.110 0.000 1.023 148 N CA 1.272 54.223 53.050 -0.165 0.000 0.852 148 N CB -0.348 37.962 38.487 -0.297 0.000 0.998 148 N HN 0.267 nan 8.380 nan 0.000 0.424 149 Y N 1.699 121.985 120.300 -0.023 0.000 2.181 149 Y HA -0.048 4.506 4.550 0.006 0.000 0.288 149 Y C 2.629 178.530 175.900 0.002 0.000 1.146 149 Y CA 0.740 58.832 58.100 -0.014 0.000 1.164 149 Y CB -0.553 37.879 38.460 -0.046 0.000 0.982 149 Y HN 0.029 nan 8.280 nan 0.000 0.515 150 R N 0.953 121.564 120.500 0.185 0.000 2.083 150 R HA -0.236 4.108 4.340 0.006 0.000 0.237 150 R C 2.340 178.688 176.300 0.081 0.000 1.137 150 R CA 2.055 58.266 56.100 0.185 0.000 0.951 150 R CB -0.251 30.153 30.300 0.173 0.000 0.851 150 R HN 0.309 nan 8.270 nan 0.000 0.434 151 K N -0.423 120.012 120.400 0.058 0.000 2.032 151 K HA -0.207 4.116 4.320 0.006 0.000 0.209 151 K C 2.004 178.633 176.600 0.049 0.000 1.048 151 K CA 1.747 58.056 56.287 0.037 0.000 0.927 151 K CB -0.382 32.133 32.500 0.025 0.000 0.712 151 K HN 0.139 nan 8.250 nan 0.000 0.441 152 F N 1.662 121.562 119.950 -0.083 0.000 2.069 152 F HA -0.172 4.359 4.527 0.006 0.000 0.298 152 F C 1.756 177.458 175.800 -0.164 0.000 1.113 152 F CA 1.569 59.517 58.000 -0.088 0.000 1.214 152 F CB -0.272 38.670 39.000 -0.098 0.000 0.978 152 F HN 0.002 nan 8.300 nan 0.000 0.474 153 I N -1.378 118.911 120.570 -0.469 0.000 2.233 153 I HA -0.252 3.922 4.170 0.006 0.000 0.243 153 I C 1.874 177.433 176.117 -0.931 0.000 1.093 153 I CA 1.210 61.961 61.300 -0.915 0.000 1.380 153 I CB -0.453 36.954 38.000 -0.989 0.000 1.067 153 I HN 0.032 nan 8.210 nan 0.000 0.413 154 F N 0.212 119.888 119.950 -0.456 0.000 2.656 154 F HA 0.097 4.627 4.527 0.005 0.000 0.291 154 F C 2.289 177.874 175.800 -0.358 0.000 1.122 154 F CA 0.404 58.065 58.000 -0.565 0.000 1.427 154 F CB -0.080 38.163 39.000 -1.261 0.000 1.125 154 F HN -0.022 nan 8.300 nan 0.000 0.583 155 E N -1.446 118.690 120.200 -0.107 0.000 2.152 155 E HA -0.076 4.278 4.350 0.006 0.000 0.195 155 E C 1.563 178.119 176.600 -0.074 0.000 0.934 155 E CA 0.383 56.757 56.400 -0.043 0.000 0.869 155 E CB -0.365 29.346 29.700 0.018 0.000 0.842 155 E HN 0.307 nan 8.360 nan 0.000 0.472 156 Y N 1.980 122.156 120.300 -0.206 0.000 2.109 156 Y HA -0.095 4.458 4.550 0.006 0.000 0.285 156 Y C 2.027 177.736 175.900 -0.317 0.000 1.131 156 Y CA 1.462 59.437 58.100 -0.207 0.000 1.121 156 Y CB -0.143 38.248 38.460 -0.115 0.000 0.987 156 Y HN -0.099 nan 8.280 nan 0.000 0.495 157 L N 0.123 121.025 121.223 -0.535 0.000 2.313 157 L HA -0.102 4.242 4.340 0.006 0.000 0.214 157 L C 0.829 177.457 176.870 -0.404 0.000 1.119 157 L CA 1.019 55.455 54.840 -0.673 0.000 0.809 157 L CB -0.404 40.914 42.059 -1.234 0.000 0.933 157 L HN 0.172 nan 8.230 nan 0.000 0.449 158 K N 0.108 120.308 120.400 -0.333 0.000 3.071 158 K HA -0.169 4.155 4.320 0.006 0.000 0.265 158 K C 0.421 177.015 176.600 -0.010 0.000 1.060 158 K CA 0.324 56.512 56.287 -0.165 0.000 0.767 158 K CB -1.785 30.541 32.500 -0.291 0.000 1.241 158 K HN 0.268 nan 8.250 nan 0.000 0.486 159 S N 0.547 116.150 115.700 -0.161 0.000 2.568 159 S HA 0.003 4.477 4.470 0.006 0.000 0.282 159 S C 1.144 175.764 174.600 0.032 0.000 1.338 159 S CA -0.392 57.795 58.200 -0.021 0.000 1.045 159 S CB 0.647 63.638 63.200 -0.348 0.000 0.873 159 S HN 0.180 nan 8.310 nan 0.000 0.516 160 D N 1.103 121.468 120.400 -0.059 0.000 2.234 160 D HA 0.086 4.729 4.640 0.006 0.000 0.205 160 D C 0.674 176.759 176.300 -0.360 0.000 0.962 160 D CA 0.891 54.661 54.000 -0.383 0.000 0.855 160 D CB 0.129 40.275 40.800 -1.091 0.000 0.951 160 D HN 0.587 nan 8.370 nan 0.000 0.500 161 S N -1.050 114.574 115.700 -0.127 0.000 2.636 161 S HA 0.591 5.065 4.470 0.006 0.000 0.268 161 S C -0.698 173.952 174.600 0.083 0.000 1.159 161 S CA -0.975 57.264 58.200 0.066 0.000 0.815 161 S CB 2.033 65.247 63.200 0.023 0.000 1.130 161 S HN 0.313 nan 8.310 nan 0.000 0.471 162 C N -0.226 119.190 119.300 0.193 0.000 3.318 162 C HA 0.942 5.405 4.460 0.006 0.000 0.322 162 C C 0.001 175.146 174.990 0.258 0.000 1.398 162 C CA -0.081 59.013 59.018 0.126 0.000 1.339 162 C CB 0.726 28.414 27.740 -0.087 0.000 1.668 162 C HN 1.367 nan 8.230 nan 0.000 0.462 163 T N -0.131 114.546 114.554 0.205 0.000 2.909 163 T HA 0.731 5.085 4.350 0.006 0.000 0.286 163 T C -0.532 174.251 174.700 0.138 0.000 1.002 163 T CA -0.459 61.775 62.100 0.224 0.000 1.074 163 T CB 1.195 70.174 68.868 0.185 0.000 0.984 163 T HN 1.209 nan 8.240 nan 0.000 0.495 164 V N 2.490 122.499 119.914 0.159 0.000 2.760 164 V HA 0.507 4.631 4.120 0.006 0.000 0.309 164 V C -0.687 175.482 176.094 0.126 0.000 1.077 164 V CA -1.098 61.272 62.300 0.115 0.000 0.910 164 V CB 2.120 34.021 31.823 0.131 0.000 1.008 164 V HN 1.015 nan 8.190 nan 0.000 0.424 165 N N 3.950 122.708 118.700 0.097 0.000 2.457 165 N HA 0.365 5.109 4.740 0.006 0.000 0.250 165 N C 0.175 175.760 175.510 0.125 0.000 0.982 165 N CA -0.553 52.566 53.050 0.115 0.000 0.941 165 N CB 1.451 39.994 38.487 0.094 0.000 1.120 165 N HN 0.790 nan 8.380 nan 0.000 0.505 166 I N 1.328 121.983 120.570 0.141 0.000 3.858 166 I HA 0.176 4.349 4.170 0.006 0.000 0.325 166 I C 0.898 177.086 176.117 0.117 0.000 1.403 166 I CA -0.560 60.810 61.300 0.116 0.000 1.169 166 I CB -0.343 37.720 38.000 0.106 0.000 1.077 166 I HN 0.317 nan 8.210 nan 0.000 0.403 167 Y N 1.940 122.256 120.300 0.026 0.000 2.256 167 Y HA -0.193 4.359 4.550 0.003 0.000 0.288 167 Y C 2.262 178.158 175.900 -0.006 0.000 1.155 167 Y CA 1.828 59.928 58.100 0.001 0.000 1.203 167 Y CB -0.132 38.316 38.460 -0.021 0.000 0.980 167 Y HN 0.237 nan 8.280 nan 0.000 0.530 168 M N -0.584 118.979 119.600 -0.062 0.000 2.213 168 M HA 0.010 4.494 4.480 0.006 0.000 0.263 168 M C 0.965 177.177 176.300 -0.147 0.000 1.062 168 M CA 1.524 56.746 55.300 -0.131 0.000 1.105 168 M CB -0.422 32.166 32.600 -0.019 0.000 1.385 168 M HN 0.372 nan 8.290 nan 0.000 0.417 169 G N -1.417 107.331 108.800 -0.086 0.000 2.345 169 G HA2 0.050 4.013 3.960 0.006 0.000 0.310 169 G HA3 0.050 4.013 3.960 0.006 0.000 0.310 169 G C 0.082 174.978 174.900 -0.006 0.000 1.476 169 G CA -0.185 44.878 45.100 -0.061 0.000 0.978 169 G HN 0.134 nan 8.290 nan 0.000 0.656 170 T N -1.584 112.970 114.554 0.000 0.000 3.067 170 T HA -0.009 4.345 4.350 0.006 0.000 0.261 170 T C 1.843 176.562 174.700 0.031 0.000 1.110 170 T CA 1.449 63.566 62.100 0.028 0.000 1.113 170 T CB -0.046 68.841 68.868 0.032 0.000 0.917 170 T HN 0.490 nan 8.240 nan 0.000 0.499 171 N N 2.496 121.202 118.700 0.009 0.000 2.091 171 N HA -0.205 4.538 4.740 0.006 0.000 0.193 171 N C 2.021 177.557 175.510 0.044 0.000 1.021 171 N CA 2.191 55.250 53.050 0.015 0.000 0.862 171 N CB -0.597 37.888 38.487 -0.004 0.000 1.018 171 N HN 0.751 nan 8.380 nan 0.000 0.429 172 M N -0.691 118.936 119.600 0.045 0.000 2.260 172 M HA -0.168 4.315 4.480 0.006 0.000 0.261 172 M C 1.527 177.880 176.300 0.089 0.000 1.066 172 M CA 1.527 56.866 55.300 0.065 0.000 1.082 172 M CB -0.525 32.115 32.600 0.067 0.000 1.388 172 M HN 0.109 nan 8.290 nan 0.000 0.419 173 L N 0.643 121.920 121.223 0.091 0.000 2.191 173 L HA -0.130 4.213 4.340 0.006 0.000 0.212 173 L C 2.455 179.402 176.870 0.127 0.000 1.103 173 L CA 1.301 56.206 54.840 0.108 0.000 0.769 173 L CB -0.698 41.422 42.059 0.101 0.000 0.908 173 L HN 0.402 nan 8.230 nan 0.000 0.438 174 K N -0.312 120.165 120.400 0.129 0.000 2.280 174 K HA -0.140 4.183 4.320 0.006 0.000 0.202 174 K C 0.846 177.548 176.600 0.169 0.000 1.047 174 K CA 0.980 57.369 56.287 0.170 0.000 0.942 174 K CB -0.057 32.537 32.500 0.156 0.000 0.739 174 K HN 0.335 nan 8.250 nan 0.000 0.457 175 D N -0.259 120.214 120.400 0.122 0.000 2.369 175 D HA 0.146 4.790 4.640 0.006 0.000 0.211 175 D C 1.389 177.758 176.300 0.115 0.000 1.077 175 D CA 0.372 54.429 54.000 0.095 0.000 0.842 175 D CB 0.552 41.395 40.800 0.073 0.000 0.947 175 D HN 0.188 nan 8.370 nan 0.000 0.509 176 I N -0.705 119.948 120.570 0.139 0.000 3.366 176 I HA -0.032 4.142 4.170 0.006 0.000 0.267 176 I C 1.628 177.832 176.117 0.145 0.000 1.149 176 I CA 0.319 61.724 61.300 0.174 0.000 1.436 176 I CB 0.492 38.603 38.000 0.185 0.000 1.379 176 I HN -0.083 nan 8.210 nan 0.000 0.460 177 C N 0.420 119.794 119.300 0.123 0.000 2.626 177 C HA 0.124 4.588 4.460 0.006 0.000 0.266 177 C C 0.256 175.320 174.990 0.125 0.000 1.317 177 C CA -0.005 59.060 59.018 0.079 0.000 1.716 177 C CB -1.512 26.267 27.740 0.065 0.000 1.819 177 C HN 0.390 nan 8.230 nan 0.000 0.578 178 Y N 0.662 120.936 120.300 -0.043 0.000 2.479 178 Y HA 0.504 5.058 4.550 0.006 0.000 0.338 178 Y C -1.472 174.349 175.900 -0.132 0.000 1.055 178 Y CA -1.335 56.640 58.100 -0.208 0.000 1.023 178 Y CB 0.906 39.255 38.460 -0.185 0.000 1.287 178 Y HN 0.024 nan 8.280 nan 0.000 0.447 179 D N 4.512 124.331 120.400 -0.969 0.000 2.453 179 D HA 0.164 4.807 4.640 0.006 0.000 0.238 179 D C 0.477 176.117 176.300 -1.099 0.000 1.088 179 D CA -0.311 53.274 54.000 -0.691 0.000 0.854 179 D CB 1.053 41.673 40.800 -0.300 0.000 1.076 179 D HN 0.851 nan 8.370 nan 0.000 0.533 180 E N 2.319 122.037 120.200 -0.804 0.000 2.268 180 E HA -0.138 4.216 4.350 0.006 0.000 0.195 180 E C 0.677 177.114 176.600 -0.273 0.000 0.995 180 E CA 0.826 56.923 56.400 -0.505 0.000 0.836 180 E CB 0.124 29.789 29.700 -0.059 0.000 0.763 180 E HN 0.527 nan 8.360 nan 0.000 0.491 181 E N 1.185 121.244 120.200 -0.235 0.000 2.112 181 E HA -0.057 4.296 4.350 0.006 0.000 0.190 181 E C 1.722 178.238 176.600 -0.141 0.000 0.979 181 E CA 0.850 57.167 56.400 -0.138 0.000 0.814 181 E CB 0.094 29.734 29.700 -0.099 0.000 0.762 181 E HN 0.244 nan 8.360 nan 0.000 0.460 182 K N 0.329 120.612 120.400 -0.196 0.000 2.361 182 K HA 0.073 4.397 4.320 0.006 0.000 0.194 182 K C 0.190 176.668 176.600 -0.204 0.000 1.032 182 K CA -0.038 56.152 56.287 -0.162 0.000 1.048 182 K CB 0.189 32.612 32.500 -0.129 0.000 0.842 182 K HN 0.080 nan 8.250 nan 0.000 0.526 183 N N 1.860 120.363 118.700 -0.329 0.000 2.738 183 N HA -0.173 4.570 4.740 0.006 0.000 0.249 183 N C -1.434 173.866 175.510 -0.349 0.000 1.047 183 N CA 0.425 53.298 53.050 -0.295 0.000 0.707 183 N CB -0.403 38.049 38.487 -0.059 0.000 0.937 183 N HN 0.196 nan 8.380 nan 0.000 0.545 184 K N 1.220 121.270 120.400 -0.584 0.000 2.207 184 K HA 0.392 4.715 4.320 0.006 0.000 0.255 184 K C -1.044 175.003 176.600 -0.921 0.000 0.941 184 K CA -0.435 55.490 56.287 -0.602 0.000 0.825 184 K CB 1.073 33.243 32.500 -0.550 0.000 1.119 184 K HN 0.104 nan 8.250 nan 0.000 0.430 185 Y N 0.834 120.764 120.300 -0.617 0.000 2.487 185 Y HA 0.448 5.001 4.550 0.005 0.000 0.337 185 Y C -0.565 174.819 175.900 -0.860 0.000 1.076 185 Y CA -0.787 56.998 58.100 -0.524 0.000 1.115 185 Y CB 1.281 39.612 38.460 -0.215 0.000 1.235 185 Y HN 0.415 nan 8.280 nan 0.000 0.468 186 Y N -0.935 119.234 120.300 -0.217 0.000 2.615 186 Y HA 0.562 5.115 4.550 0.005 0.000 0.341 186 Y C -0.365 175.267 175.900 -0.448 0.000 1.089 186 Y CA -1.408 56.352 58.100 -0.568 0.000 1.049 186 Y CB 2.049 39.646 38.460 -1.438 0.000 1.296 186 Y HN 0.414 nan 8.280 nan 0.000 0.470 187 S N 0.610 116.142 115.700 -0.281 0.000 2.593 187 S HA 0.933 5.406 4.470 0.006 0.000 0.297 187 S C -0.793 173.658 174.600 -0.249 0.000 1.112 187 S CA -0.549 57.387 58.200 -0.440 0.000 1.043 187 S CB 1.464 64.203 63.200 -0.768 0.000 1.054 187 S HN 0.774 nan 8.310 nan 0.000 0.516 188 A N 1.543 124.157 122.820 -0.344 0.000 2.587 188 A HA 0.814 5.138 4.320 0.006 0.000 0.293 188 A C -1.829 175.619 177.584 -0.226 0.000 1.087 188 A CA -0.688 51.287 52.037 -0.104 0.000 0.692 188 A CB 0.845 19.889 19.000 0.073 0.000 1.291 188 A HN 0.627 nan 8.150 nan 0.000 0.407 189 F N 1.077 121.131 119.950 0.174 0.000 2.426 189 F HA 0.508 5.038 4.527 0.005 0.000 0.348 189 F C 0.583 176.508 175.800 0.209 0.000 1.124 189 F CA -0.599 57.536 58.000 0.226 0.000 1.008 189 F CB 2.138 41.288 39.000 0.250 0.000 1.139 189 F HN 0.517 nan 8.300 nan 0.000 0.452 190 V N 2.370 122.524 119.914 0.400 0.000 2.644 190 V HA 0.511 4.635 4.120 0.006 0.000 0.295 190 V C -0.087 176.199 176.094 0.320 0.000 1.053 190 V CA -1.126 61.366 62.300 0.320 0.000 0.987 190 V CB 1.367 33.361 31.823 0.286 0.000 1.006 190 V HN 0.604 nan 8.190 nan 0.000 0.472 191 L N 3.985 125.345 121.223 0.229 0.000 2.462 191 L HA 0.215 4.559 4.340 0.006 0.000 0.272 191 L C 0.867 177.836 176.870 0.165 0.000 1.166 191 L CA -0.029 54.922 54.840 0.185 0.000 0.880 191 L CB 0.937 43.079 42.059 0.139 0.000 1.142 191 L HN 0.655 nan 8.230 nan 0.000 0.473 192 V N 1.894 121.896 119.914 0.147 0.000 2.840 192 V HA 0.158 4.281 4.120 0.006 0.000 0.234 192 V C 0.143 176.276 176.094 0.065 0.000 1.159 192 V CA 0.541 62.900 62.300 0.097 0.000 1.194 192 V CB 0.485 32.323 31.823 0.025 0.000 0.971 192 V HN 0.723 nan 8.190 nan 0.000 0.494 193 K N 1.573 121.975 120.400 0.004 0.000 2.565 193 K HA 0.503 4.826 4.320 0.006 0.000 0.249 193 K C -0.506 176.064 176.600 -0.050 0.000 0.958 193 K CA -0.041 56.188 56.287 -0.097 0.000 0.806 193 K CB 1.638 33.963 32.500 -0.292 0.000 1.194 193 K HN 0.473 nan 8.250 nan 0.000 0.434 194 T N -0.560 113.971 114.554 -0.038 0.000 2.937 194 T HA 0.315 4.668 4.350 0.006 0.000 0.283 194 T C 1.024 175.698 174.700 -0.043 0.000 1.012 194 T CA -0.060 62.030 62.100 -0.017 0.000 0.997 194 T CB 1.235 70.112 68.868 0.015 0.000 1.136 194 T HN 0.587 nan 8.240 nan 0.000 0.551 195 T N -1.715 112.822 114.554 -0.028 0.000 3.081 195 T HA 0.060 4.414 4.350 0.006 0.000 0.255 195 T C 0.818 175.499 174.700 -0.032 0.000 1.113 195 T CA -0.369 61.706 62.100 -0.040 0.000 1.082 195 T CB -0.689 68.164 68.868 -0.024 0.000 0.939 195 T HN 0.778 nan 8.240 nan 0.000 0.506 196 N N 2.874 121.563 118.700 -0.019 0.000 2.441 196 N HA 0.063 4.807 4.740 0.006 0.000 0.251 196 N C -1.925 173.566 175.510 -0.032 0.000 1.242 196 N CA -1.296 51.744 53.050 -0.016 0.000 0.898 196 N CB 0.784 39.268 38.487 -0.005 0.000 1.100 196 N HN 0.085 nan 8.380 nan 0.000 0.443 197 P HA -0.143 nan 4.420 nan 0.000 0.219 197 P C 0.323 177.593 177.300 -0.051 0.000 1.146 197 P CA 1.402 64.481 63.100 -0.035 0.000 0.808 197 P CB 0.044 31.729 31.700 -0.025 0.000 0.779 198 D N -0.758 119.605 120.400 -0.061 0.000 2.427 198 D HA -0.003 4.640 4.640 0.006 0.000 0.224 198 D C 1.197 177.428 176.300 -0.115 0.000 1.157 198 D CA 0.039 53.983 54.000 -0.094 0.000 0.828 198 D CB -0.573 40.165 40.800 -0.104 0.000 0.974 198 D HN 0.132 nan 8.370 nan 0.000 0.498 199 S N -0.032 115.618 115.700 -0.083 0.000 2.419 199 S HA -0.124 4.350 4.470 0.006 0.000 0.235 199 S C 2.058 176.606 174.600 -0.087 0.000 1.019 199 S CA 0.661 58.818 58.200 -0.073 0.000 0.982 199 S CB -0.380 62.784 63.200 -0.060 0.000 0.789 199 S HN 0.330 nan 8.310 nan 0.000 0.490 200 A N 1.340 124.099 122.820 -0.101 0.000 2.121 200 A HA 0.218 4.542 4.320 0.006 0.000 0.218 200 A C 2.006 179.513 177.584 -0.129 0.000 1.154 200 A CA 0.832 52.816 52.037 -0.089 0.000 0.679 200 A CB -0.752 18.204 19.000 -0.073 0.000 0.795 200 A HN 0.628 nan 8.150 nan 0.000 0.458 201 I N -1.891 118.526 120.570 -0.256 0.000 2.286 201 I HA -0.236 3.937 4.170 0.006 0.000 0.248 201 I C 1.684 177.477 176.117 -0.540 0.000 1.115 201 I CA 1.684 62.708 61.300 -0.460 0.000 1.392 201 I CB 0.016 37.613 38.000 -0.672 0.000 1.065 201 I HN 0.363 nan 8.210 nan 0.000 0.418 202 F N -0.329 119.600 119.950 -0.034 0.000 2.592 202 F HA 0.138 4.667 4.527 0.002 0.000 0.280 202 F C 2.414 178.215 175.800 0.003 0.000 1.083 202 F CA 0.017 57.996 58.000 -0.034 0.000 1.365 202 F CB -0.784 38.157 39.000 -0.099 0.000 1.100 202 F HN -0.114 nan 8.300 nan 0.000 0.633 203 Q N 0.638 120.535 119.800 0.163 0.000 2.170 203 Q HA -0.129 4.214 4.340 0.006 0.000 0.203 203 Q C 1.567 177.680 176.000 0.188 0.000 0.976 203 Q CA 1.514 57.412 55.803 0.158 0.000 0.858 203 Q CB -0.044 28.749 28.738 0.093 0.000 0.907 203 Q HN 0.413 nan 8.270 nan 0.000 0.433 204 K N -0.987 119.480 120.400 0.111 0.000 2.367 204 K HA 0.110 4.433 4.320 0.006 0.000 0.198 204 K C 1.496 178.135 176.600 0.065 0.000 1.132 204 K CA 0.148 56.502 56.287 0.113 0.000 0.941 204 K CB 0.348 32.881 32.500 0.056 0.000 1.052 204 K HN -0.009 nan 8.250 nan 0.000 0.507 205 N N 1.210 119.934 118.700 0.040 0.000 2.188 205 N HA -0.026 4.718 4.740 0.006 0.000 0.184 205 N C 0.370 175.915 175.510 0.059 0.000 1.018 205 N CA 0.765 53.834 53.050 0.032 0.000 0.858 205 N CB -0.079 38.408 38.487 0.000 0.000 0.989 205 N HN 0.047 nan 8.380 nan 0.000 0.426 206 L N 0.784 122.066 121.223 0.099 0.000 2.397 206 L HA 0.213 4.557 4.340 0.006 0.000 0.271 206 L C 0.519 177.423 176.870 0.057 0.000 1.148 206 L CA -0.239 54.661 54.840 0.100 0.000 0.825 206 L CB 0.820 42.968 42.059 0.149 0.000 1.117 206 L HN 0.138 nan 8.230 nan 0.000 0.456 207 S N 2.901 118.622 115.700 0.035 0.000 2.638 207 S HA 0.751 5.224 4.470 0.006 0.000 0.274 207 S C -1.257 173.343 174.600 0.001 0.000 1.157 207 S CA -0.917 57.284 58.200 0.002 0.000 0.826 207 S CB 2.132 65.325 63.200 -0.012 0.000 1.139 207 S HN 0.402 nan 8.310 nan 0.000 0.474 208 L N 1.300 122.513 121.223 -0.017 0.000 2.406 208 L HA 0.591 4.934 4.340 0.006 0.000 0.270 208 L C -1.115 175.744 176.870 -0.019 0.000 0.982 208 L CA 0.310 55.143 54.840 -0.012 0.000 0.843 208 L CB 0.708 42.761 42.059 -0.011 0.000 1.225 208 L HN 0.838 nan 8.230 nan 0.000 0.412 209 D N 4.018 124.411 120.400 -0.010 0.000 2.697 209 D HA -0.272 4.371 4.640 0.006 0.000 0.238 209 D C 0.353 176.642 176.300 -0.018 0.000 1.152 209 D CA 1.388 55.382 54.000 -0.010 0.000 0.666 209 D CB -0.927 39.869 40.800 -0.006 0.000 1.037 209 D HN 1.004 nan 8.370 nan 0.000 0.423 210 N N -1.383 117.304 118.700 -0.022 0.000 2.708 210 N HA -0.262 4.482 4.740 0.006 0.000 0.251 210 N C -0.392 175.079 175.510 -0.065 0.000 1.123 210 N CA 1.234 54.265 53.050 -0.032 0.000 0.739 210 N CB -0.417 38.060 38.487 -0.016 0.000 1.113 210 N HN 0.458 nan 8.380 nan 0.000 0.561 211 K N 1.043 121.392 120.400 -0.085 0.000 2.274 211 K HA 0.301 4.625 4.320 0.006 0.000 0.262 211 K C -0.092 176.406 176.600 -0.171 0.000 0.961 211 K CA -0.472 55.720 56.287 -0.158 0.000 0.833 211 K CB 1.387 33.802 32.500 -0.141 0.000 1.102 211 K HN 0.115 nan 8.250 nan 0.000 0.436 212 Q N 0.633 120.277 119.800 -0.260 0.000 2.454 212 Q HA 0.070 4.413 4.340 0.006 0.000 0.247 212 Q C 1.213 177.087 176.000 -0.210 0.000 1.028 212 Q CA 0.011 55.698 55.803 -0.192 0.000 0.910 212 Q CB 0.911 29.555 28.738 -0.157 0.000 1.276 212 Q HN 0.827 nan 8.270 nan 0.000 0.489 213 A N 1.774 124.567 122.820 -0.046 0.000 1.917 213 A HA -0.276 4.047 4.320 0.006 0.000 0.219 213 A C 1.816 179.392 177.584 -0.014 0.000 1.182 213 A CA 2.270 54.314 52.037 0.011 0.000 0.633 213 A CB -1.059 18.007 19.000 0.110 0.000 0.819 213 A HN 0.918 nan 8.150 nan 0.000 0.448 214 Y N -0.926 119.347 120.300 -0.046 0.000 2.274 214 Y HA -0.029 4.525 4.550 0.008 0.000 0.290 214 Y C 1.887 177.720 175.900 -0.111 0.000 1.145 214 Y CA 1.153 59.210 58.100 -0.071 0.000 1.203 214 Y CB -0.895 37.521 38.460 -0.074 0.000 0.984 214 Y HN 0.002 nan 8.280 nan 0.000 0.533 215 V N 1.207 120.624 119.914 -0.828 0.000 2.323 215 V HA -0.246 3.877 4.120 0.006 0.000 0.244 215 V C 2.532 178.520 176.094 -0.178 0.000 1.041 215 V CA 1.540 63.510 62.300 -0.550 0.000 1.025 215 V CB -0.562 30.802 31.823 -0.764 0.000 0.656 215 V HN 0.439 nan 8.190 nan 0.000 0.451 216 I N -0.427 120.047 120.570 -0.161 0.000 2.226 216 I HA -0.291 3.882 4.170 0.006 0.000 0.245 216 I C 2.379 178.479 176.117 -0.028 0.000 1.100 216 I CA 2.069 63.337 61.300 -0.053 0.000 1.374 216 I CB -0.857 37.118 38.000 -0.041 0.000 1.057 216 I HN 0.368 nan 8.210 nan 0.000 0.413 217 M N 0.545 120.124 119.600 -0.035 0.000 2.132 217 M HA -0.146 4.337 4.480 0.006 0.000 0.263 217 M C 2.388 178.655 176.300 -0.054 0.000 1.065 217 M CA 1.936 57.234 55.300 -0.003 0.000 1.122 217 M CB -0.069 32.558 32.600 0.044 0.000 1.365 217 M HN 0.189 nan 8.290 nan 0.000 0.411 218 A N -0.215 122.481 122.820 -0.207 0.000 1.883 218 A HA -0.267 4.056 4.320 0.006 0.000 0.217 218 A C 1.937 179.349 177.584 -0.286 0.000 1.186 218 A CA 2.097 53.809 52.037 -0.542 0.000 0.624 218 A CB -0.947 17.451 19.000 -1.003 0.000 0.822 218 A HN 0.615 nan 8.150 nan 0.000 0.444 219 Q N -0.334 119.392 119.800 -0.123 0.000 2.084 219 Q HA -0.160 4.183 4.340 0.006 0.000 0.202 219 Q C 1.898 177.937 176.000 0.066 0.000 0.978 219 Q CA 1.947 57.783 55.803 0.054 0.000 0.844 219 Q CB -0.217 28.651 28.738 0.216 0.000 0.898 219 Q HN 0.633 nan 8.270 nan 0.000 0.426 220 E N -0.242 119.987 120.200 0.048 0.000 2.106 220 E HA -0.118 4.235 4.350 0.006 0.000 0.192 220 E C 1.840 178.484 176.600 0.074 0.000 0.984 220 E CA 1.039 57.471 56.400 0.053 0.000 0.806 220 E CB -0.354 29.366 29.700 0.033 0.000 0.750 220 E HN 0.472 nan 8.360 nan 0.000 0.458 221 A N 1.387 124.269 122.820 0.102 0.000 1.877 221 A HA -0.147 4.176 4.320 0.006 0.000 0.216 221 A C 2.379 180.043 177.584 0.134 0.000 1.186 221 A CA 1.091 53.218 52.037 0.151 0.000 0.620 221 A CB -0.740 18.421 19.000 0.269 0.000 0.822 221 A HN 0.176 nan 8.150 nan 0.000 0.443 222 L N -0.512 120.792 121.223 0.135 0.000 2.083 222 L HA -0.229 4.115 4.340 0.006 0.000 0.209 222 L C 2.340 179.270 176.870 0.100 0.000 1.083 222 L CA 1.675 56.573 54.840 0.097 0.000 0.752 222 L CB -0.733 41.379 42.059 0.088 0.000 0.899 222 L HN 0.534 nan 8.230 nan 0.000 0.433 223 N N -0.441 118.321 118.700 0.103 0.000 2.149 223 N HA -0.251 4.493 4.740 0.006 0.000 0.188 223 N C 1.824 177.400 175.510 0.111 0.000 1.019 223 N CA 1.182 54.293 53.050 0.100 0.000 0.857 223 N CB -0.095 38.439 38.487 0.079 0.000 0.997 223 N HN 0.191 nan 8.380 nan 0.000 0.426 224 M N 0.687 120.347 119.600 0.101 0.000 2.200 224 M HA -0.004 4.480 4.480 0.006 0.000 0.265 224 M C 2.164 178.546 176.300 0.136 0.000 1.066 224 M CA 1.242 56.616 55.300 0.124 0.000 1.127 224 M CB -0.509 32.148 32.600 0.095 0.000 1.379 224 M HN -0.078 nan 8.290 nan 0.000 0.420 225 S N -0.749 115.007 115.700 0.093 0.000 2.370 225 S HA -0.151 4.322 4.470 0.006 0.000 0.226 225 S C 2.012 176.638 174.600 0.045 0.000 1.033 225 S CA 1.979 60.213 58.200 0.057 0.000 1.011 225 S CB -0.409 62.812 63.200 0.036 0.000 0.852 225 S HN 0.655 nan 8.310 nan 0.000 0.457 226 S N -0.206 115.536 115.700 0.069 0.000 2.355 226 S HA -0.051 4.423 4.470 0.006 0.000 0.222 226 S C 1.523 176.151 174.600 0.047 0.000 1.031 226 S CA 1.228 59.458 58.200 0.051 0.000 0.993 226 S CB -0.645 62.601 63.200 0.077 0.000 0.859 226 S HN 0.729 nan 8.310 nan 0.000 0.453 227 Y N 2.299 122.594 120.300 -0.010 0.000 2.114 227 Y HA -0.093 4.462 4.550 0.008 0.000 0.282 227 Y C 1.723 177.595 175.900 -0.047 0.000 1.165 227 Y CA 1.408 59.495 58.100 -0.022 0.000 1.148 227 Y CB -0.405 38.049 38.460 -0.011 0.000 0.972 227 Y HN 0.154 nan 8.280 nan 0.000 0.504 228 L N 0.624 121.807 121.223 -0.067 0.000 2.610 228 L HA -0.121 4.222 4.340 0.006 0.000 0.232 228 L C 0.276 177.039 176.870 -0.178 0.000 1.149 228 L CA 0.772 55.518 54.840 -0.157 0.000 0.872 228 L CB -0.569 41.494 42.059 0.007 0.000 0.992 228 L HN 0.329 nan 8.230 nan 0.000 0.447 229 N N -0.264 118.324 118.700 -0.186 0.000 2.735 229 N HA -0.217 4.526 4.740 0.006 0.000 0.248 229 N C 0.942 176.272 175.510 -0.299 0.000 1.083 229 N CA 0.576 53.490 53.050 -0.226 0.000 0.703 229 N CB -1.537 36.785 38.487 -0.275 0.000 1.005 229 N HN 0.358 nan 8.380 nan 0.000 0.550 230 L N 0.529 121.637 121.223 -0.192 0.000 2.017 230 L HA -0.154 4.190 4.340 0.006 0.000 0.208 230 L C 2.176 178.922 176.870 -0.206 0.000 1.073 230 L CA 1.514 56.230 54.840 -0.208 0.000 0.745 230 L CB -0.283 41.724 42.059 -0.087 0.000 0.894 230 L HN 0.296 nan 8.230 nan 0.000 0.432 231 E N -0.349 119.779 120.200 -0.119 0.000 2.204 231 E HA -0.256 4.098 4.350 0.006 0.000 0.194 231 E C 2.116 178.653 176.600 -0.106 0.000 0.989 231 E CA 0.644 57.001 56.400 -0.071 0.000 0.824 231 E CB -0.061 29.632 29.700 -0.011 0.000 0.756 231 E HN 0.496 nan 8.360 nan 0.000 0.477 232 Q N 0.640 120.348 119.800 -0.152 0.000 2.226 232 Q HA -0.093 4.250 4.340 0.006 0.000 0.204 232 Q C 1.089 176.961 176.000 -0.213 0.000 0.975 232 Q CA 0.794 56.498 55.803 -0.165 0.000 0.866 232 Q CB 0.199 28.830 28.738 -0.178 0.000 0.915 232 Q HN 0.186 nan 8.270 nan 0.000 0.440 233 N N 0.536 119.043 118.700 -0.322 0.000 2.251 233 N HA 0.032 4.776 4.740 0.006 0.000 0.217 233 N C -0.640 174.751 175.510 -0.200 0.000 1.124 233 N CA 0.030 52.865 53.050 -0.358 0.000 0.843 233 N CB 0.655 38.650 38.487 -0.821 0.000 1.024 233 N HN 0.182 nan 8.380 nan 0.000 0.501 234 N N 1.214 119.837 118.700 -0.127 0.000 2.776 234 N HA -0.137 4.607 4.740 0.006 0.000 0.250 234 N C -0.645 174.852 175.510 -0.022 0.000 1.112 234 N CA 1.106 54.128 53.050 -0.047 0.000 0.733 234 N CB -0.694 37.779 38.487 -0.022 0.000 1.097 234 N HN 0.456 nan 8.380 nan 0.000 0.558 235 E N -0.484 119.673 120.200 -0.072 0.000 2.355 235 E HA 0.773 5.127 4.350 0.006 0.000 0.261 235 E C 0.125 176.671 176.600 -0.089 0.000 0.943 235 E CA -0.587 55.747 56.400 -0.110 0.000 0.806 235 E CB 1.312 30.927 29.700 -0.143 0.000 1.286 235 E HN 0.143 nan 8.360 nan 0.000 0.424 236 F N -1.928 117.877 119.950 -0.243 0.000 2.686 236 F HA 0.621 5.152 4.527 0.005 0.000 0.311 236 F C -1.168 174.456 175.800 -0.294 0.000 1.128 236 F CA -1.149 56.657 58.000 -0.323 0.000 0.946 236 F CB 0.803 39.431 39.000 -0.620 0.000 1.336 236 F HN 0.227 nan 8.300 nan 0.000 0.457 237 I N 1.766 122.331 120.570 -0.008 0.000 2.362 237 I HA 0.680 4.853 4.170 0.006 0.000 0.289 237 I C 0.355 176.440 176.117 -0.054 0.000 0.994 237 I CA -0.406 60.862 61.300 -0.054 0.000 1.158 237 I CB 1.398 39.391 38.000 -0.012 0.000 1.315 237 I HN 0.971 nan 8.210 nan 0.000 0.451 238 G N 5.078 113.831 108.800 -0.078 0.000 3.175 238 G HA2 0.735 4.699 3.960 0.006 0.000 0.255 238 G HA3 0.735 4.699 3.960 0.006 0.000 0.255 238 G C -1.369 173.561 174.900 0.049 0.000 1.352 238 G CA -0.338 44.650 45.100 -0.187 0.000 1.037 238 G HN 0.253 nan 8.290 nan 0.000 0.556 239 F N -0.719 119.501 119.950 0.450 0.000 2.551 239 F HA 0.537 5.069 4.527 0.008 0.000 0.316 239 F C 0.035 176.047 175.800 0.353 0.000 1.089 239 F CA -1.443 56.761 58.000 0.340 0.000 0.915 239 F CB 2.188 41.327 39.000 0.231 0.000 1.186 239 F HN 0.143 nan 8.300 nan 0.000 0.456 240 V N 3.779 123.967 119.914 0.457 0.000 2.383 240 V HA 0.547 4.670 4.120 0.006 0.000 0.275 240 V C -0.420 175.792 176.094 0.197 0.000 1.036 240 V CA -0.611 61.841 62.300 0.252 0.000 0.889 240 V CB 1.259 33.190 31.823 0.180 0.000 0.985 240 V HN 0.521 nan 8.190 nan 0.000 0.459 241 V N 4.144 124.149 119.914 0.151 0.000 2.443 241 V HA 0.580 4.704 4.120 0.006 0.000 0.293 241 V C 0.771 176.881 176.094 0.026 0.000 1.021 241 V CA -0.577 61.773 62.300 0.084 0.000 0.848 241 V CB 1.710 33.607 31.823 0.124 0.000 0.998 241 V HN 0.939 nan 8.190 nan 0.000 0.424 242 G N 2.854 111.639 108.800 -0.026 0.000 2.484 242 G HA2 0.356 4.319 3.960 0.006 0.000 0.235 242 G HA3 0.356 4.319 3.960 0.006 0.000 0.235 242 G C 1.109 175.955 174.900 -0.089 0.000 1.282 242 G CA 0.297 45.365 45.100 -0.053 0.000 0.857 242 G HN 1.120 nan 8.290 nan 0.000 0.571 243 A N 2.168 124.946 122.820 -0.070 0.000 1.972 243 A HA -0.139 4.185 4.320 0.006 0.000 0.219 243 A C 2.160 179.607 177.584 -0.228 0.000 1.169 243 A CA 1.847 53.847 52.037 -0.063 0.000 0.635 243 A CB -0.331 18.667 19.000 -0.003 0.000 0.810 243 A HN 0.762 nan 8.150 nan 0.000 0.446 244 N N -0.214 118.298 118.700 -0.314 0.000 2.461 244 N HA 0.010 4.754 4.740 0.006 0.000 0.188 244 N C -0.040 174.952 175.510 -0.863 0.000 1.134 244 N CA 0.870 53.572 53.050 -0.580 0.000 0.878 244 N CB -0.479 37.861 38.487 -0.245 0.000 0.972 244 N HN 0.136 nan 8.380 nan 0.000 0.456 245 S N 0.914 116.266 115.700 -0.580 0.000 3.700 245 S HA 0.227 4.701 4.470 0.006 0.000 0.192 245 S C 0.057 174.490 174.600 -0.279 0.000 1.430 245 S CA -0.796 57.176 58.200 -0.380 0.000 0.999 245 S CB -0.609 62.446 63.200 -0.241 0.000 1.411 245 S HN 0.271 nan 8.310 nan 0.000 0.491 246 Y N 1.079 121.389 120.300 0.016 0.000 2.181 246 Y HA -0.171 4.383 4.550 0.006 0.000 0.288 246 Y C 2.077 178.013 175.900 0.060 0.000 1.146 246 Y CA 0.852 58.976 58.100 0.040 0.000 1.164 246 Y CB -0.237 38.247 38.460 0.040 0.000 0.982 246 Y HN 0.330 nan 8.280 nan 0.000 0.515 247 D N 0.194 120.704 120.400 0.183 0.000 2.117 247 D HA -0.132 4.512 4.640 0.006 0.000 0.197 247 D C 1.895 178.299 176.300 0.174 0.000 0.987 247 D CA 1.434 55.534 54.000 0.167 0.000 0.829 247 D CB -0.252 40.625 40.800 0.128 0.000 0.961 247 D HN 0.388 nan 8.370 nan 0.000 0.460 248 E N 0.239 120.470 120.200 0.053 0.000 2.072 248 E HA -0.102 4.252 4.350 0.006 0.000 0.191 248 E C 2.030 178.730 176.600 0.166 0.000 0.985 248 E CA 0.469 56.868 56.400 -0.001 0.000 0.801 248 E CB -0.210 29.225 29.700 -0.441 0.000 0.750 248 E HN 0.237 nan 8.360 nan 0.000 0.452 249 M N 0.818 120.492 119.600 0.125 0.000 2.080 249 M HA -0.247 4.237 4.480 0.006 0.000 0.260 249 M C 2.162 178.611 176.300 0.249 0.000 1.068 249 M CA 1.621 57.034 55.300 0.188 0.000 1.109 249 M CB -0.169 32.523 32.600 0.154 0.000 1.342 249 M HN 0.114 nan 8.290 nan 0.000 0.405 250 N N -0.669 118.172 118.700 0.235 0.000 2.061 250 N HA -0.275 4.468 4.740 0.006 0.000 0.193 250 N C 1.888 177.566 175.510 0.280 0.000 1.030 250 N CA 2.047 55.232 53.050 0.225 0.000 0.856 250 N CB -0.385 38.219 38.487 0.195 0.000 1.023 250 N HN 0.571 nan 8.380 nan 0.000 0.424 251 Y N 1.284 121.732 120.300 0.246 0.000 2.145 251 Y HA -0.167 4.387 4.550 0.007 0.000 0.286 251 Y C 2.460 178.581 175.900 0.368 0.000 1.145 251 Y CA 1.368 59.660 58.100 0.320 0.000 1.148 251 Y CB -0.163 38.467 38.460 0.284 0.000 0.981 251 Y HN 0.061 nan 8.280 nan 0.000 0.507 252 I N 0.435 121.392 120.570 0.646 0.000 2.226 252 I HA -0.267 3.906 4.170 0.006 0.000 0.245 252 I C 2.445 178.874 176.117 0.521 0.000 1.100 252 I CA 1.590 63.289 61.300 0.665 0.000 1.374 252 I CB -1.149 37.189 38.000 0.564 0.000 1.057 252 I HN 0.250 nan 8.210 nan 0.000 0.413 253 R N 0.942 121.656 120.500 0.356 0.000 2.115 253 R HA -0.090 4.253 4.340 0.006 0.000 0.230 253 R C 2.160 178.544 176.300 0.140 0.000 1.111 253 R CA 1.792 58.045 56.100 0.255 0.000 0.976 253 R CB -0.805 29.618 30.300 0.204 0.000 0.870 253 R HN 0.241 nan 8.270 nan 0.000 0.445 254 T N -0.509 114.086 114.554 0.068 0.000 2.812 254 T HA -0.065 4.289 4.350 0.006 0.000 0.264 254 T C 1.071 175.571 174.700 -0.334 0.000 1.042 254 T CA 1.495 63.510 62.100 -0.141 0.000 1.140 254 T CB -0.295 68.451 68.868 -0.202 0.000 0.870 254 T HN 0.243 nan 8.240 nan 0.000 0.445 255 Y N -0.555 119.533 120.300 -0.353 0.000 2.503 255 Y HA 0.290 4.845 4.550 0.009 0.000 0.278 255 Y C 0.188 175.655 175.900 -0.721 0.000 1.111 255 Y CA 0.020 57.741 58.100 -0.632 0.000 1.270 255 Y CB 0.374 38.248 38.460 -0.978 0.000 1.063 255 Y HN 0.113 nan 8.280 nan 0.000 0.548 256 F N -0.481 119.609 119.950 0.232 0.000 2.550 256 F HA 0.382 4.911 4.527 0.003 0.000 0.348 256 F C -2.087 173.809 175.800 0.161 0.000 1.219 256 F CA -3.054 55.084 58.000 0.231 0.000 1.203 256 F CB 0.725 39.962 39.000 0.396 0.000 1.436 256 F HN -0.148 nan 8.300 nan 0.000 0.541 257 P HA -0.148 nan 4.420 nan 0.000 0.217 257 P C 0.267 177.680 177.300 0.187 0.000 1.148 257 P CA 1.665 64.847 63.100 0.136 0.000 0.828 257 P CB 0.162 31.894 31.700 0.053 0.000 0.783 258 N N -1.811 116.970 118.700 0.136 0.000 2.238 258 N HA 0.088 4.832 4.740 0.006 0.000 0.222 258 N C 0.004 175.409 175.510 -0.174 0.000 1.133 258 N CA -0.409 52.633 53.050 -0.013 0.000 0.854 258 N CB -0.142 38.350 38.487 0.008 0.000 1.041 258 N HN 0.234 nan 8.380 nan 0.000 0.510 259 C N -0.332 118.947 119.300 -0.035 0.000 2.656 259 C HA 0.310 4.773 4.460 0.006 0.000 0.391 259 C C 0.284 175.105 174.990 -0.281 0.000 1.300 259 C CA -1.297 57.651 59.018 -0.115 0.000 2.302 259 C CB -0.736 26.997 27.740 -0.012 0.000 2.655 259 C HN 0.237 nan 8.230 nan 0.000 0.656 260 Y N 1.427 121.498 120.300 -0.381 0.000 2.327 260 Y HA 0.631 5.184 4.550 0.005 0.000 0.336 260 Y C 0.684 176.586 175.900 0.003 0.000 1.035 260 Y CA -0.176 57.730 58.100 -0.323 0.000 1.165 260 Y CB 0.591 38.606 38.460 -0.741 0.000 1.181 260 Y HN 0.524 nan 8.280 nan 0.000 0.494 261 I N 4.909 125.615 120.570 0.226 0.000 2.474 261 I HA 0.286 4.459 4.170 0.006 0.000 0.294 261 I C -1.220 175.029 176.117 0.219 0.000 1.005 261 I CA -1.071 60.406 61.300 0.296 0.000 1.113 261 I CB 1.933 40.072 38.000 0.231 0.000 1.289 261 I HN 0.354 nan 8.210 nan 0.000 0.436 262 L N 5.457 126.748 121.223 0.113 0.000 2.313 262 L HA 0.565 4.909 4.340 0.006 0.000 0.283 262 L C -0.497 176.358 176.870 -0.027 0.000 1.013 262 L CA 0.200 54.954 54.840 -0.144 0.000 0.816 262 L CB 1.750 43.427 42.059 -0.638 0.000 1.236 262 L HN 0.526 nan 8.230 nan 0.000 0.419 263 S N 7.006 122.694 115.700 -0.019 0.000 2.653 263 S HA 0.681 5.154 4.470 0.006 0.000 0.272 263 S C -2.737 171.856 174.600 -0.011 0.000 1.221 263 S CA -1.148 57.057 58.200 0.008 0.000 1.149 263 S CB 0.688 63.910 63.200 0.036 0.000 1.029 263 S HN 0.588 nan 8.310 nan 0.000 0.481 264 P HA 0.582 nan 4.420 nan 0.000 0.281 264 P C 0.595 177.888 177.300 -0.013 0.000 1.264 264 P CA 0.001 63.093 63.100 -0.014 0.000 0.824 264 P CB 1.160 32.861 31.700 0.002 0.000 1.092 265 G N -0.137 108.654 108.800 -0.014 0.000 2.205 265 G HA2 -0.116 3.848 3.960 0.006 0.000 0.180 265 G HA3 -0.116 3.848 3.960 0.006 0.000 0.180 265 G C -0.138 174.759 174.900 -0.005 0.000 1.004 265 G CA -0.489 44.605 45.100 -0.010 0.000 0.670 265 G HN 0.404 nan 8.290 nan 0.000 0.496 266 I N 1.116 121.678 120.570 -0.014 0.000 2.396 266 I HA 0.595 4.769 4.170 0.006 0.000 0.292 266 I C 1.417 177.509 176.117 -0.043 0.000 0.999 266 I CA 1.396 62.692 61.300 -0.007 0.000 1.310 266 I CB 0.615 38.608 38.000 -0.011 0.000 1.404 266 I HN 0.940 nan 8.210 nan 0.000 0.496 267 G N 5.215 114.018 108.800 0.005 0.000 2.601 267 G HA2 -0.221 3.743 3.960 0.006 0.000 0.233 267 G HA3 -0.221 3.743 3.960 0.006 0.000 0.233 267 G C 0.894 175.819 174.900 0.042 0.000 1.896 267 G CA 0.376 45.481 45.100 0.009 0.000 1.514 267 G HN 0.699 nan 8.290 nan 0.000 0.512 268 A N 0.216 123.046 122.820 0.017 0.000 2.119 268 A HA 0.298 4.622 4.320 0.006 0.000 0.217 268 A C 1.972 179.577 177.584 0.034 0.000 1.153 268 A CA 2.261 54.318 52.037 0.032 0.000 0.692 268 A CB -0.235 18.780 19.000 0.026 0.000 0.799 268 A HN 0.590 nan 8.150 nan 0.000 0.458 269 Q N -2.021 117.796 119.800 0.027 0.000 2.217 269 Q HA 0.136 4.480 4.340 0.006 0.000 0.217 269 Q C -0.388 175.633 176.000 0.034 0.000 0.844 269 Q CA 0.076 55.895 55.803 0.027 0.000 0.957 269 Q CB 0.444 29.193 28.738 0.019 0.000 1.127 269 Q HN 0.718 nan 8.270 nan 0.000 0.503 270 N N -0.638 118.090 118.700 0.046 0.000 2.878 270 N HA -0.154 4.589 4.740 0.006 0.000 0.247 270 N C 0.174 175.735 175.510 0.084 0.000 1.021 270 N CA 0.535 53.624 53.050 0.065 0.000 0.873 270 N CB -1.184 37.339 38.487 0.059 0.000 1.128 270 N HN 0.418 nan 8.380 nan 0.000 0.571 271 G N 0.189 109.038 108.800 0.082 0.000 2.720 271 G HA2 0.103 4.067 3.960 0.006 0.000 0.237 271 G HA3 0.103 4.067 3.960 0.006 0.000 0.237 271 G C -0.288 174.717 174.900 0.175 0.000 1.239 271 G CA 0.103 45.284 45.100 0.134 0.000 0.847 271 G HN 0.263 nan 8.290 nan 0.000 0.593 272 D N 0.825 121.383 120.400 0.264 0.000 2.347 272 D HA 0.104 4.748 4.640 0.006 0.000 0.235 272 D C 1.333 177.743 176.300 0.184 0.000 1.149 272 D CA -0.666 53.442 54.000 0.180 0.000 0.850 272 D CB 1.402 42.258 40.800 0.093 0.000 1.061 272 D HN 0.090 nan 8.370 nan 0.000 0.487 273 L N 6.035 127.348 121.223 0.151 0.000 2.017 273 L HA -0.146 4.198 4.340 0.006 0.000 0.208 273 L C 2.139 179.080 176.870 0.119 0.000 1.073 273 L CA 1.782 56.704 54.840 0.136 0.000 0.745 273 L CB -0.781 41.360 42.059 0.137 0.000 0.894 273 L HN 0.644 nan 8.230 nan 0.000 0.432 274 H N -0.237 118.851 119.070 0.031 0.000 2.352 274 H HA -0.241 4.319 4.556 0.006 0.000 0.299 274 H C 2.226 177.552 175.328 -0.004 0.000 1.097 274 H CA 2.260 58.308 56.048 -0.001 0.000 1.311 274 H CB 0.286 30.032 29.762 -0.027 0.000 1.377 274 H HN 0.336 nan 8.280 nan 0.000 0.504 275 K N -0.411 119.994 120.400 0.008 0.000 2.057 275 K HA -0.082 4.241 4.320 0.006 0.000 0.206 275 K C 2.277 178.899 176.600 0.036 0.000 1.050 275 K CA 1.708 57.933 56.287 -0.103 0.000 0.935 275 K CB 0.111 32.383 32.500 -0.380 0.000 0.715 275 K HN 0.198 nan 8.250 nan 0.000 0.439 276 T N 1.310 115.979 114.554 0.192 0.000 2.701 276 T HA -0.126 4.227 4.350 0.006 0.000 0.263 276 T C 1.547 176.322 174.700 0.125 0.000 1.040 276 T CA 1.112 63.360 62.100 0.246 0.000 1.147 276 T CB -0.230 68.760 68.868 0.204 0.000 0.865 276 T HN 0.078 nan 8.240 nan 0.000 0.426 277 L N 1.229 122.488 121.223 0.061 0.000 2.083 277 L HA -0.065 4.279 4.340 0.006 0.000 0.209 277 L C 2.502 179.398 176.870 0.043 0.000 1.083 277 L CA 1.823 56.693 54.840 0.049 0.000 0.752 277 L CB -1.327 40.739 42.059 0.012 0.000 0.899 277 L HN 0.243 nan 8.230 nan 0.000 0.433 278 T N -0.575 113.926 114.554 -0.087 0.000 2.708 278 T HA -0.162 4.191 4.350 0.006 0.000 0.266 278 T C 1.713 176.430 174.700 0.028 0.000 1.037 278 T CA 1.858 63.889 62.100 -0.115 0.000 1.146 278 T CB -0.415 68.265 68.868 -0.314 0.000 0.865 278 T HN 0.489 nan 8.240 nan 0.000 0.435 279 N N 0.480 119.218 118.700 0.063 0.000 2.244 279 N HA -0.046 4.697 4.740 0.006 0.000 0.183 279 N C 1.923 177.527 175.510 0.156 0.000 1.016 279 N CA 0.759 53.881 53.050 0.121 0.000 0.866 279 N CB -0.071 38.518 38.487 0.170 0.000 0.980 279 N HN 0.408 nan 8.380 nan 0.000 0.430 280 G N -0.503 108.395 108.800 0.162 0.000 3.088 280 G HA2 -0.089 3.874 3.960 0.006 0.000 0.217 280 G HA3 -0.089 3.874 3.960 0.006 0.000 0.217 280 G C 0.113 175.119 174.900 0.177 0.000 1.159 280 G CA -0.441 44.761 45.100 0.169 0.000 0.760 280 G HN 0.239 nan 8.290 nan 0.000 0.550 281 Y N 2.165 122.503 120.300 0.063 0.000 2.805 281 Y HA 0.213 4.767 4.550 0.006 0.000 0.337 281 Y C 0.150 176.119 175.900 0.115 0.000 1.252 281 Y CA 0.080 58.218 58.100 0.065 0.000 1.515 281 Y CB 0.203 38.669 38.460 0.010 0.000 1.305 281 Y HN 0.204 nan 8.280 nan 0.000 0.600 282 H N 5.903 124.488 119.070 -0.808 0.000 2.930 282 H HA 0.208 4.767 4.556 0.006 0.000 0.371 282 H C 0.196 174.904 175.328 -1.035 0.000 1.169 282 H CA -0.349 55.253 56.048 -0.743 0.000 1.157 282 H CB 1.968 31.505 29.762 -0.376 0.000 1.789 282 H HN 0.847 nan 8.280 nan 0.000 0.547 283 K N 1.235 121.217 120.400 -0.697 0.000 2.209 283 K HA 0.028 4.351 4.320 0.006 0.000 0.204 283 K C 0.099 176.635 176.600 -0.107 0.000 1.048 283 K CA 0.836 56.956 56.287 -0.279 0.000 0.940 283 K CB 0.148 32.573 32.500 -0.124 0.000 0.729 283 K HN 0.077 nan 8.250 nan 0.000 0.451 284 S N 2.303 118.039 115.700 0.061 0.000 3.036 284 S HA 0.113 4.587 4.470 0.006 0.000 0.301 284 S C -0.152 174.281 174.600 -0.279 0.000 1.205 284 S CA -0.906 57.181 58.200 -0.188 0.000 0.999 284 S CB -0.207 62.864 63.200 -0.215 0.000 1.337 284 S HN 0.423 nan 8.310 nan 0.000 0.515 285 Y N 0.870 121.094 120.300 -0.126 0.000 2.502 285 Y HA 0.152 4.706 4.550 0.006 0.000 0.295 285 Y C 1.914 177.751 175.900 -0.104 0.000 1.193 285 Y CA -0.210 57.809 58.100 -0.137 0.000 1.295 285 Y CB -0.471 37.943 38.460 -0.077 0.000 1.059 285 Y HN 0.549 nan 8.280 nan 0.000 0.514 286 E N 2.115 122.238 120.200 -0.128 0.000 2.409 286 E HA -0.184 4.170 4.350 0.006 0.000 0.198 286 E C 0.841 177.375 176.600 -0.110 0.000 1.024 286 E CA 0.831 57.197 56.400 -0.058 0.000 0.861 286 E CB -0.261 29.391 29.700 -0.080 0.000 0.788 286 E HN 0.593 nan 8.360 nan 0.000 0.521 287 K N 0.366 120.573 120.400 -0.322 0.000 2.525 287 K HA 0.066 4.390 4.320 0.006 0.000 0.192 287 K C 0.399 176.908 176.600 -0.152 0.000 1.029 287 K CA 0.153 56.154 56.287 -0.477 0.000 1.029 287 K CB 0.133 32.106 32.500 -0.878 0.000 0.814 287 K HN 0.076 nan 8.250 nan 0.000 0.503 288 I N 1.124 121.680 120.570 -0.023 0.000 2.796 288 I HA 0.157 4.331 4.170 0.006 0.000 0.279 288 I C -1.161 175.000 176.117 0.073 0.000 1.289 288 I CA -0.779 60.552 61.300 0.052 0.000 1.021 288 I CB 0.476 38.517 38.000 0.068 0.000 1.414 288 I HN -0.107 nan 8.210 nan 0.000 0.562 289 L N 5.780 127.046 121.223 0.071 0.000 2.367 289 L HA 0.359 4.703 4.340 0.006 0.000 0.275 289 L C -0.225 176.658 176.870 0.022 0.000 1.129 289 L CA -0.177 54.695 54.840 0.053 0.000 0.839 289 L CB 0.527 42.607 42.059 0.034 0.000 1.133 289 L HN 0.300 nan 8.230 nan 0.000 0.453 290 I N 3.270 123.851 120.570 0.018 0.000 2.328 290 I HA 0.177 4.350 4.170 0.006 0.000 0.287 290 I C 0.004 176.100 176.117 -0.036 0.000 1.012 290 I CA -0.376 60.924 61.300 -0.001 0.000 1.195 290 I CB 1.047 39.053 38.000 0.010 0.000 1.350 290 I HN 0.572 nan 8.210 nan 0.000 0.464 291 N N 7.281 125.951 118.700 -0.049 0.000 2.472 291 N HA 0.467 5.211 4.740 0.006 0.000 0.277 291 N C -1.018 174.426 175.510 -0.109 0.000 1.081 291 N CA -0.114 52.894 53.050 -0.070 0.000 0.973 291 N CB 0.880 39.337 38.487 -0.051 0.000 1.105 291 N HN 0.466 nan 8.380 nan 0.000 0.470 292 I N 2.667 123.144 120.570 -0.156 0.000 2.439 292 I HA 0.387 4.560 4.170 0.006 0.000 0.285 292 I C 0.869 176.883 176.117 -0.172 0.000 1.021 292 I CA -0.671 60.484 61.300 -0.241 0.000 1.091 292 I CB 1.909 39.621 38.000 -0.479 0.000 1.242 292 I HN 0.719 nan 8.210 nan 0.000 0.439 293 G N 4.540 113.265 108.800 -0.125 0.000 2.508 293 G HA2 0.127 4.091 3.960 0.006 0.000 0.217 293 G HA3 0.127 4.091 3.960 0.006 0.000 0.217 293 G C 1.184 176.053 174.900 -0.052 0.000 2.004 293 G CA -0.111 44.943 45.100 -0.076 0.000 0.750 293 G HN 0.490 nan 8.290 nan 0.000 0.730 294 R N 0.651 121.128 120.500 -0.039 0.000 2.139 294 R HA -0.080 4.264 4.340 0.006 0.000 0.243 294 R C 2.732 179.050 176.300 0.031 0.000 1.145 294 R CA 1.276 57.377 56.100 0.002 0.000 0.976 294 R CB -0.340 29.965 30.300 0.008 0.000 0.866 294 R HN 0.344 nan 8.270 nan 0.000 0.449 295 A N 0.355 123.179 122.820 0.007 0.000 2.070 295 A HA -0.104 4.220 4.320 0.006 0.000 0.220 295 A C 1.939 179.613 177.584 0.150 0.000 1.159 295 A CA 1.152 53.239 52.037 0.084 0.000 0.656 295 A CB -0.210 18.821 19.000 0.052 0.000 0.800 295 A HN 0.220 nan 8.150 nan 0.000 0.453 296 I N -1.110 119.503 120.570 0.071 0.000 2.685 296 I HA -0.091 4.082 4.170 0.006 0.000 0.251 296 I C 2.656 178.829 176.117 0.092 0.000 1.102 296 I CA 1.397 62.757 61.300 0.101 0.000 1.442 296 I CB -0.267 37.763 38.000 0.051 0.000 1.194 296 I HN 0.403 nan 8.210 nan 0.000 0.448 297 T N -1.599 113.004 114.554 0.080 0.000 2.995 297 T HA -0.040 4.314 4.350 0.006 0.000 0.269 297 T C 1.569 176.399 174.700 0.216 0.000 1.091 297 T CA 0.832 63.016 62.100 0.140 0.000 1.128 297 T CB -0.212 68.744 68.868 0.147 0.000 0.891 297 T HN 0.204 nan 8.240 nan 0.000 0.492 298 K N 1.035 121.520 120.400 0.142 0.000 2.374 298 K HA 0.201 4.525 4.320 0.006 0.000 0.196 298 K C 0.626 177.293 176.600 0.112 0.000 1.023 298 K CA -0.336 56.026 56.287 0.124 0.000 1.103 298 K CB 0.161 32.708 32.500 0.079 0.000 0.848 298 K HN 0.284 nan 8.250 nan 0.000 0.528 299 N N 2.124 120.897 118.700 0.121 0.000 2.520 299 N HA 0.039 4.783 4.740 0.006 0.000 0.273 299 N C -1.801 173.750 175.510 0.069 0.000 1.155 299 N CA -1.398 51.717 53.050 0.109 0.000 0.967 299 N CB 1.266 39.836 38.487 0.138 0.000 1.092 299 N HN -0.108 nan 8.380 nan 0.000 0.457 300 P HA -0.076 nan 4.420 nan 0.000 0.225 300 P C -0.564 176.384 177.300 -0.587 0.000 1.148 300 P CA 1.215 64.148 63.100 -0.279 0.000 0.779 300 P CB -0.002 31.453 31.700 -0.409 0.000 0.780 301 Y N 0.267 120.659 120.300 0.153 0.000 2.658 301 Y HA 0.283 4.837 4.550 0.006 0.000 0.362 301 Y C -1.358 174.603 175.900 0.102 0.000 1.017 301 Y CA -2.290 55.890 58.100 0.134 0.000 1.134 301 Y CB 0.827 39.345 38.460 0.097 0.000 1.144 301 Y HN -0.034 nan 8.280 nan 0.000 0.655 302 P HA -0.260 nan 4.420 nan 0.000 0.218 302 P C 1.412 178.767 177.300 0.091 0.000 1.148 302 P CA 1.419 64.567 63.100 0.080 0.000 0.822 302 P CB 0.524 32.194 31.700 -0.050 0.000 0.784 303 Q N 0.734 120.600 119.800 0.110 0.000 2.050 303 Q HA -0.167 4.177 4.340 0.006 0.000 0.202 303 Q C 2.193 178.272 176.000 0.131 0.000 0.980 303 Q CA 1.750 57.645 55.803 0.152 0.000 0.840 303 Q CB -0.223 28.612 28.738 0.163 0.000 0.898 303 Q HN 0.167 nan 8.270 nan 0.000 0.424 304 K N -0.128 120.347 120.400 0.125 0.000 2.097 304 K HA -0.081 4.243 4.320 0.006 0.000 0.205 304 K C 2.124 178.728 176.600 0.007 0.000 1.050 304 K CA 0.917 57.236 56.287 0.053 0.000 0.938 304 K CB -0.148 32.389 32.500 0.062 0.000 0.718 304 K HN 0.262 nan 8.250 nan 0.000 0.442 305 A N 1.781 124.645 122.820 0.073 0.000 1.908 305 A HA -0.152 4.172 4.320 0.006 0.000 0.218 305 A C 2.407 180.050 177.584 0.099 0.000 1.181 305 A CA 1.961 54.046 52.037 0.081 0.000 0.627 305 A CB -0.680 18.422 19.000 0.169 0.000 0.818 305 A HN 0.334 nan 8.150 nan 0.000 0.445 306 A N -0.935 121.927 122.820 0.069 0.000 1.902 306 A HA -0.212 4.112 4.320 0.006 0.000 0.217 306 A C 2.202 179.613 177.584 -0.288 0.000 1.181 306 A CA 1.793 53.846 52.037 0.025 0.000 0.623 306 A CB -0.606 18.450 19.000 0.093 0.000 0.818 306 A HN 0.667 nan 8.150 nan 0.000 0.443 307 Q N -0.926 118.504 119.800 -0.617 0.000 2.135 307 Q HA -0.194 4.150 4.340 0.006 0.000 0.204 307 Q C 2.045 177.854 176.000 -0.318 0.000 0.981 307 Q CA 1.936 57.177 55.803 -0.936 0.000 0.856 307 Q CB -0.200 28.177 28.738 -0.602 0.000 0.902 307 Q HN 0.719 nan 8.270 nan 0.000 0.425 308 M N -1.016 118.457 119.600 -0.211 0.000 2.132 308 M HA -0.168 4.316 4.480 0.006 0.000 0.263 308 M C 1.657 177.833 176.300 -0.206 0.000 1.065 308 M CA 1.371 56.548 55.300 -0.205 0.000 1.122 308 M CB -0.212 32.224 32.600 -0.272 0.000 1.365 308 M HN 0.217 nan 8.290 nan 0.000 0.411 309 Y N -1.192 119.079 120.300 -0.047 0.000 2.200 309 Y HA -0.264 4.290 4.550 0.006 0.000 0.290 309 Y C 2.361 178.265 175.900 0.006 0.000 1.137 309 Y CA 1.639 59.728 58.100 -0.017 0.000 1.163 309 Y CB -0.950 37.504 38.460 -0.010 0.000 0.988 309 Y HN 0.220 nan 8.280 nan 0.000 0.518 310 Y N 1.198 121.496 120.300 -0.003 0.000 2.114 310 Y HA -0.306 4.248 4.550 0.006 0.000 0.282 310 Y C 1.979 177.859 175.900 -0.032 0.000 1.165 310 Y CA 2.092 60.175 58.100 -0.028 0.000 1.148 310 Y CB -0.399 37.990 38.460 -0.118 0.000 0.972 310 Y HN 0.073 nan 8.280 nan 0.000 0.504 311 D N -0.296 120.122 120.400 0.029 0.000 2.144 311 D HA -0.190 4.453 4.640 0.006 0.000 0.200 311 D C 2.119 178.367 176.300 -0.086 0.000 0.978 311 D CA 1.420 55.387 54.000 -0.056 0.000 0.833 311 D CB -0.420 40.380 40.800 -0.000 0.000 0.961 311 D HN 0.564 nan 8.370 nan 0.000 0.470 312 Q N 0.133 119.900 119.800 -0.055 0.000 2.079 312 Q HA -0.092 4.251 4.340 0.006 0.000 0.200 312 Q C 2.313 178.295 176.000 -0.029 0.000 0.974 312 Q CA 0.829 56.609 55.803 -0.038 0.000 0.840 312 Q CB -0.042 28.680 28.738 -0.027 0.000 0.898 312 Q HN 0.255 nan 8.270 nan 0.000 0.430 313 I N 1.267 121.819 120.570 -0.028 0.000 2.179 313 I HA -0.306 3.868 4.170 0.006 0.000 0.242 313 I C 1.789 177.812 176.117 -0.156 0.000 1.088 313 I CA 1.031 62.293 61.300 -0.063 0.000 1.357 313 I CB -0.313 37.655 38.000 -0.053 0.000 1.051 313 I HN 0.268 nan 8.210 nan 0.000 0.409 314 N N 1.081 119.637 118.700 -0.239 0.000 2.166 314 N HA -0.124 4.620 4.740 0.006 0.000 0.186 314 N C 1.855 177.258 175.510 -0.178 0.000 1.019 314 N CA 1.515 54.392 53.050 -0.289 0.000 0.856 314 N CB -0.469 37.776 38.487 -0.405 0.000 0.993 314 N HN 0.357 nan 8.380 nan 0.000 0.426 315 A N 0.940 123.687 122.820 -0.121 0.000 1.902 315 A HA -0.067 4.257 4.320 0.006 0.000 0.217 315 A C 2.253 179.804 177.584 -0.056 0.000 1.181 315 A CA 0.983 52.975 52.037 -0.074 0.000 0.623 315 A CB -0.661 18.309 19.000 -0.051 0.000 0.818 315 A HN 0.236 nan 8.150 nan 0.000 0.443 316 I N -0.379 120.166 120.570 -0.042 0.000 2.315 316 I HA -0.220 3.954 4.170 0.006 0.000 0.248 316 I C 2.286 178.342 176.117 -0.101 0.000 1.117 316 I CA 0.807 62.096 61.300 -0.018 0.000 1.404 316 I CB -0.309 37.702 38.000 0.019 0.000 1.071 316 I HN 0.273 nan 8.210 nan 0.000 0.419 317 L N 0.721 121.862 121.223 -0.137 0.000 2.046 317 L HA -0.243 4.100 4.340 0.006 0.000 0.208 317 L C 2.668 179.464 176.870 -0.123 0.000 1.077 317 L CA 1.486 56.231 54.840 -0.157 0.000 0.747 317 L CB -0.630 41.213 42.059 -0.360 0.000 0.896 317 L HN 0.254 nan 8.230 nan 0.000 0.432 318 K N 0.171 120.506 120.400 -0.107 0.000 2.097 318 K HA -0.220 4.104 4.320 0.006 0.000 0.206 318 K C 2.076 178.629 176.600 -0.079 0.000 1.049 318 K CA 1.429 57.674 56.287 -0.069 0.000 0.933 318 K CB 0.025 32.491 32.500 -0.055 0.000 0.717 318 K HN 0.392 nan 8.250 nan 0.000 0.442 319 Q N 0.120 119.868 119.800 -0.086 0.000 2.124 319 Q HA -0.145 4.199 4.340 0.006 0.000 0.202 319 Q C 1.721 177.634 176.000 -0.145 0.000 0.977 319 Q CA 1.898 57.656 55.803 -0.076 0.000 0.850 319 Q CB -0.080 28.651 28.738 -0.013 0.000 0.901 319 Q HN 0.408 nan 8.270 nan 0.000 0.429 320 N N -0.411 118.127 118.700 -0.270 0.000 2.216 320 N HA -0.072 4.672 4.740 0.006 0.000 0.183 320 N C 1.471 176.763 175.510 -0.362 0.000 1.017 320 N CA 0.872 53.620 53.050 -0.504 0.000 0.861 320 N CB 0.057 37.847 38.487 -1.161 0.000 0.986 320 N HN 0.113 nan 8.380 nan 0.000 0.428 321 M N 0.654 120.140 119.600 -0.190 0.000 2.358 321 M HA -0.049 4.434 4.480 0.006 0.000 0.264 321 M C 0.296 176.574 176.300 -0.037 0.000 1.064 321 M CA 1.385 56.665 55.300 -0.033 0.000 1.093 321 M CB -0.402 32.221 32.600 0.039 0.000 1.401 321 M HN 0.209 nan 8.290 nan 0.000 0.440 322 E N 0.036 120.199 120.200 -0.061 0.000 2.736 322 E HA 0.109 4.463 4.350 0.006 0.000 0.208 322 E C 0.202 176.772 176.600 -0.051 0.000 0.996 322 E CA -0.296 56.079 56.400 -0.042 0.000 1.104 322 E CB 0.567 30.247 29.700 -0.033 0.000 1.111 322 E HN 0.281 nan 8.360 nan 0.000 0.455 323 S N 0.000 115.658 115.700 -0.070 0.000 2.498 323 S HA 0.000 4.474 4.470 0.006 0.000 0.327 323 S CA 0.000 58.160 58.200 -0.068 0.000 1.107 323 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517