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 1o5m_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.755 176.870 -0.191 0.000 1.165 23 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 23 L CB 0.000 41.903 42.059 -0.260 0.000 0.961 24 Y N 2.462 122.598 120.300 -0.274 0.000 2.151 24 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 24 Y C 2.141 177.693 175.900 -0.580 0.000 1.166 24 Y CA 2.554 60.465 58.100 -0.314 0.000 1.163 24 Y CB 0.303 38.603 38.460 -0.266 0.000 0.974 24 Y HN 0.651 nan 8.280 nan 0.000 0.511 25 S N -0.106 115.129 115.700 -0.774 0.000 2.383 25 S HA -0.120 4.350 4.470 0.000 0.000 0.227 25 S C 1.553 175.430 174.600 -1.206 0.000 1.026 25 S CA 1.285 58.587 58.200 -1.496 0.000 0.981 25 S CB -0.329 61.831 63.200 -1.734 0.000 0.818 25 S HN 0.289 nan 8.310 nan 0.000 0.472 26 L N 1.170 121.964 121.223 -0.716 0.000 2.554 26 L HA 0.218 4.558 4.340 0.000 0.000 0.226 26 L C 1.008 177.722 176.870 -0.261 0.000 1.137 26 L CA 0.632 55.230 54.840 -0.404 0.000 0.863 26 L CB -0.763 41.112 42.059 -0.307 0.000 0.985 26 L HN 0.076 nan 8.230 nan 0.000 0.451 27 R N 0.299 120.620 120.500 -0.299 0.000 2.734 27 R HA 0.008 4.348 4.340 0.000 0.000 0.266 27 R C -1.183 175.064 176.300 -0.088 0.000 1.044 27 R CA -1.033 54.961 56.100 -0.178 0.000 1.128 27 R CB -0.043 30.138 30.300 -0.199 0.000 1.010 27 R HN -0.083 nan 8.270 nan 0.000 0.461 28 P HA -0.191 nan 4.420 nan 0.000 0.217 28 P C 0.641 177.946 177.300 0.007 0.000 1.150 28 P CA 1.110 64.207 63.100 -0.005 0.000 0.832 28 P CB 0.173 31.869 31.700 -0.008 0.000 0.787 29 E N -0.926 119.266 120.200 -0.014 0.000 2.409 29 E HA -0.229 4.121 4.350 0.000 0.000 0.198 29 E C 1.715 178.307 176.600 -0.012 0.000 1.024 29 E CA 0.969 57.362 56.400 -0.012 0.000 0.861 29 E CB -1.404 28.284 29.700 -0.019 0.000 0.788 29 E HN 0.476 nan 8.360 nan 0.000 0.521 30 H N 0.927 119.916 119.070 -0.136 0.000 2.495 30 H HA 0.154 4.710 4.556 0.000 0.000 0.287 30 H C 1.673 177.041 175.328 0.067 0.000 1.033 30 H CA 1.074 57.027 56.048 -0.158 0.000 1.307 30 H CB 0.310 29.863 29.762 -0.347 0.000 1.401 30 H HN 0.271 nan 8.280 nan 0.000 0.555 31 A N 0.910 123.775 122.820 0.075 0.000 2.067 31 A HA -0.125 4.195 4.320 0.000 0.000 0.219 31 A C 2.413 180.010 177.584 0.022 0.000 1.158 31 A CA 0.837 52.943 52.037 0.116 0.000 0.661 31 A CB -0.378 18.680 19.000 0.098 0.000 0.801 31 A HN 0.334 nan 8.150 nan 0.000 0.452 32 R N -0.022 120.470 120.500 -0.013 0.000 2.235 32 R HA -0.003 4.337 4.340 0.000 0.000 0.213 32 R C 0.986 177.262 176.300 -0.039 0.000 1.059 32 R CA 0.876 56.961 56.100 -0.026 0.000 0.997 32 R CB 0.046 30.336 30.300 -0.017 0.000 0.884 32 R HN 0.435 nan 8.270 nan 0.000 0.462 33 E N 0.581 120.749 120.200 -0.054 0.000 2.502 33 E HA 0.002 4.352 4.350 0.000 0.000 0.194 33 E C -0.003 176.591 176.600 -0.009 0.000 1.062 33 E CA 0.187 56.575 56.400 -0.020 0.000 0.867 33 E CB 0.166 29.818 29.700 -0.079 0.000 0.888 33 E HN 0.115 nan 8.360 nan 0.000 0.510 34 R N 1.066 121.479 120.500 -0.144 0.000 2.643 34 R HA 0.084 4.424 4.340 0.000 0.000 0.270 34 R C 0.580 176.760 176.300 -0.199 0.000 1.061 34 R CA -0.607 55.270 56.100 -0.371 0.000 1.107 34 R CB 0.259 30.314 30.300 -0.409 0.000 0.999 34 R HN 0.070 nan 8.270 nan 0.000 0.460 35 L N 2.083 123.185 121.223 -0.201 0.000 2.573 35 L HA -0.122 4.218 4.340 0.000 0.000 0.290 35 L C -0.198 176.620 176.870 -0.088 0.000 1.247 35 L CA 1.267 56.040 54.840 -0.113 0.000 0.876 35 L CB 0.245 42.242 42.059 -0.102 0.000 1.123 35 L HN 0.459 nan 8.230 nan 0.000 0.505 36 Q N 3.115 122.881 119.800 -0.056 0.000 2.401 36 Q HA 0.180 4.520 4.340 0.000 0.000 0.260 36 Q C -0.248 175.734 176.000 -0.031 0.000 1.034 36 Q CA -0.334 55.444 55.803 -0.042 0.000 0.737 36 Q CB 1.033 29.753 28.738 -0.031 0.000 1.227 36 Q HN 0.763 nan 8.270 nan 0.000 0.488 37 D N 1.702 122.084 120.400 -0.031 0.000 2.349 37 D HA -0.106 4.534 4.640 0.000 0.000 0.224 37 D C -0.323 175.969 176.300 -0.015 0.000 1.029 37 D CA 0.125 54.111 54.000 -0.022 0.000 0.879 37 D CB 0.261 41.047 40.800 -0.024 0.000 0.906 37 D HN 0.452 nan 8.370 nan 0.000 0.528 38 D N -0.436 119.955 120.400 -0.015 0.000 3.039 38 D HA -0.232 4.408 4.640 0.000 0.000 0.222 38 D C -0.165 176.130 176.300 -0.009 0.000 1.179 38 D CA 1.121 55.115 54.000 -0.010 0.000 0.880 38 D CB -1.933 38.863 40.800 -0.006 0.000 1.115 38 D HN 0.273 nan 8.370 nan 0.000 0.416 39 S N -2.338 113.355 115.700 -0.012 0.000 3.635 39 S HA -0.203 4.267 4.470 0.000 0.000 0.328 39 S C 0.053 174.648 174.600 -0.008 0.000 1.135 39 S CA 0.833 59.027 58.200 -0.010 0.000 0.942 39 S CB -0.771 62.424 63.200 -0.009 0.000 0.930 39 S HN 0.380 nan 8.310 nan 0.000 0.512 40 V N 1.827 121.737 119.914 -0.007 0.000 2.340 40 V HA 0.277 4.397 4.120 0.000 0.000 0.277 40 V C 0.222 176.313 176.094 -0.005 0.000 1.017 40 V CA -0.603 61.695 62.300 -0.004 0.000 0.820 40 V CB 1.448 33.270 31.823 -0.002 0.000 1.028 40 V HN 0.367 nan 8.190 nan 0.000 0.436 41 E N 2.880 123.077 120.200 -0.005 0.000 2.301 41 E HA 0.641 4.991 4.350 0.000 0.000 0.275 41 E C 0.122 176.721 176.600 -0.001 0.000 1.030 41 E CA -0.277 56.120 56.400 -0.005 0.000 0.852 41 E CB 1.846 31.542 29.700 -0.007 0.000 1.060 41 E HN 0.771 nan 8.360 nan 0.000 0.401 42 T N -2.433 112.122 114.554 0.001 0.000 2.812 42 T HA 0.191 4.541 4.350 0.000 0.000 0.294 42 T C 0.926 175.630 174.700 0.007 0.000 1.159 42 T CA -0.819 61.284 62.100 0.006 0.000 1.008 42 T CB 0.786 69.660 68.868 0.010 0.000 1.289 42 T HN 0.104 nan 8.240 nan 0.000 0.514 43 V N 1.036 120.957 119.914 0.011 0.000 2.392 43 V HA -0.187 3.933 4.120 0.000 0.000 0.249 43 V C 2.889 178.991 176.094 0.014 0.000 1.059 43 V CA 2.724 65.032 62.300 0.013 0.000 1.051 43 V CB -1.450 30.384 31.823 0.018 0.000 0.658 43 V HN 1.094 nan 8.190 nan 0.000 0.455 44 T N 0.461 115.025 114.554 0.016 0.000 2.674 44 T HA -0.188 4.162 4.350 0.000 0.000 0.265 44 T C 2.124 176.828 174.700 0.007 0.000 1.039 44 T CA 2.042 64.152 62.100 0.017 0.000 1.150 44 T CB -0.390 68.492 68.868 0.022 0.000 0.864 44 T HN 0.747 nan 8.240 nan 0.000 0.427 45 S N 1.266 116.966 115.700 0.001 0.000 2.402 45 S HA 0.012 4.482 4.470 0.000 0.000 0.229 45 S C 2.108 176.699 174.600 -0.014 0.000 1.021 45 S CA 0.681 58.875 58.200 -0.009 0.000 0.974 45 S CB -0.754 62.439 63.200 -0.011 0.000 0.800 45 S HN 0.488 nan 8.310 nan 0.000 0.484 46 I N 1.556 122.121 120.570 -0.008 0.000 2.252 46 I HA -0.085 4.085 4.170 0.000 0.000 0.245 46 I C 2.734 178.847 176.117 -0.008 0.000 1.102 46 I CA 1.227 62.522 61.300 -0.010 0.000 1.385 46 I CB -0.279 37.719 38.000 -0.004 0.000 1.064 46 I HN 0.261 nan 8.210 nan 0.000 0.414 47 E N 0.290 120.490 120.200 0.000 0.000 2.158 47 E HA -0.224 4.126 4.350 0.000 0.000 0.191 47 E C 1.999 178.601 176.600 0.004 0.000 0.982 47 E CA 0.864 57.268 56.400 0.006 0.000 0.823 47 E CB -0.216 29.494 29.700 0.017 0.000 0.766 47 E HN 0.385 nan 8.360 nan 0.000 0.468 48 Q N 1.145 120.944 119.800 -0.002 0.000 2.046 48 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 48 Q C 1.977 177.961 176.000 -0.027 0.000 0.975 48 Q CA 1.969 57.767 55.803 -0.008 0.000 0.836 48 Q CB -0.475 28.254 28.738 -0.014 0.000 0.896 48 Q HN 0.177 nan 8.270 nan 0.000 0.428 49 A N 0.560 123.355 122.820 -0.041 0.000 1.933 49 A HA -0.203 4.117 4.320 0.000 0.000 0.218 49 A C 1.990 179.544 177.584 -0.051 0.000 1.175 49 A CA 1.708 53.706 52.037 -0.065 0.000 0.628 49 A CB -0.459 18.506 19.000 -0.059 0.000 0.814 49 A HN 0.416 nan 8.150 nan 0.000 0.444 50 K N -0.534 119.850 120.400 -0.027 0.000 2.057 50 K HA -0.064 4.256 4.320 0.000 0.000 0.207 50 K C 1.885 178.480 176.600 -0.009 0.000 1.049 50 K CA 1.388 57.665 56.287 -0.017 0.000 0.931 50 K CB -0.340 32.156 32.500 -0.007 0.000 0.714 50 K HN 0.314 nan 8.250 nan 0.000 0.440 51 V N 1.800 121.714 119.914 0.001 0.000 2.307 51 V HA -0.218 3.902 4.120 0.000 0.000 0.245 51 V C 2.003 178.118 176.094 0.035 0.000 1.045 51 V CA 1.717 64.031 62.300 0.024 0.000 1.024 51 V CB -0.362 31.486 31.823 0.042 0.000 0.651 51 V HN 0.324 nan 8.190 nan 0.000 0.449 52 E N -0.261 119.941 120.200 0.004 0.000 2.118 52 E HA -0.299 4.051 4.350 0.000 0.000 0.195 52 E C 2.195 178.776 176.600 -0.032 0.000 0.992 52 E CA 1.507 57.889 56.400 -0.030 0.000 0.804 52 E CB -0.093 29.424 29.700 -0.305 0.000 0.741 52 E HN 0.589 nan 8.360 nan 0.000 0.458 53 E N 1.542 121.710 120.200 -0.053 0.000 2.038 53 E HA -0.226 4.124 4.350 0.000 0.000 0.195 53 E C 1.898 178.504 176.600 0.009 0.000 1.000 53 E CA 1.602 57.987 56.400 -0.025 0.000 0.803 53 E CB -0.041 29.642 29.700 -0.028 0.000 0.750 53 E HN 0.043 nan 8.360 nan 0.000 0.448 54 K N -0.308 120.092 120.400 0.001 0.000 2.147 54 K HA -0.086 4.234 4.320 0.000 0.000 0.205 54 K C 1.820 178.394 176.600 -0.043 0.000 1.049 54 K CA 1.298 57.578 56.287 -0.011 0.000 0.936 54 K CB -0.074 32.419 32.500 -0.013 0.000 0.722 54 K HN 0.158 nan 8.250 nan 0.000 0.446 55 I N 1.113 121.660 120.570 -0.038 0.000 2.353 55 I HA -0.169 4.001 4.170 0.000 0.000 0.248 55 I C 2.351 178.272 176.117 -0.326 0.000 1.119 55 I CA 1.192 62.363 61.300 -0.216 0.000 1.417 55 I CB -1.150 36.777 38.000 -0.122 0.000 1.078 55 I HN 0.327 nan 8.210 nan 0.000 0.421 56 Q N 1.585 121.412 119.800 0.046 0.000 2.124 56 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 56 Q C 1.993 178.062 176.000 0.115 0.000 0.977 56 Q CA 1.663 57.590 55.803 0.206 0.000 0.850 56 Q CB -0.117 28.794 28.738 0.288 0.000 0.901 56 Q HN 0.508 nan 8.270 nan 0.000 0.429 57 E N -1.030 119.207 120.200 0.061 0.000 2.150 57 E HA -0.129 4.221 4.350 0.000 0.000 0.193 57 E C 1.908 178.515 176.600 0.012 0.000 0.985 57 E CA 1.249 57.697 56.400 0.080 0.000 0.814 57 E CB 0.085 29.820 29.700 0.058 0.000 0.752 57 E HN 0.205 nan 8.360 nan 0.000 0.466 58 V N 0.829 120.701 119.914 -0.070 0.000 2.307 58 V HA -0.219 3.901 4.120 0.000 0.000 0.245 58 V C 1.994 178.105 176.094 0.028 0.000 1.045 58 V CA 1.601 63.842 62.300 -0.099 0.000 1.024 58 V CB -0.606 31.110 31.823 -0.178 0.000 0.651 58 V HN 0.281 nan 8.190 nan 0.000 0.449 59 F N 0.565 120.516 119.950 0.002 0.000 2.126 59 F HA -0.194 4.333 4.527 0.000 0.000 0.299 59 F C 2.511 178.316 175.800 0.008 0.000 1.096 59 F CA 1.277 59.298 58.000 0.035 0.000 1.255 59 F CB -0.210 38.794 39.000 0.006 0.000 0.997 59 F HN 0.147 nan 8.300 nan 0.000 0.479 60 S N -0.401 115.342 115.700 0.071 0.000 2.562 60 S HA -0.093 4.377 4.470 0.000 0.000 0.221 60 S C 1.954 176.252 174.600 -0.503 0.000 0.975 60 S CA 0.691 58.709 58.200 -0.303 0.000 0.918 60 S CB -0.248 62.645 63.200 -0.511 0.000 0.772 60 S HN 0.412 nan 8.310 nan 0.000 0.531 61 S N 1.238 116.765 115.700 -0.290 0.000 2.387 61 S HA -0.231 4.239 4.470 0.000 0.000 0.230 61 S C 1.531 175.922 174.600 -0.348 0.000 1.035 61 S CA 1.151 59.170 58.200 -0.303 0.000 1.014 61 S CB -0.885 62.080 63.200 -0.391 0.000 0.836 61 S HN 0.611 nan 8.310 nan 0.000 0.466 62 Y N 2.422 122.636 120.300 -0.143 0.000 2.114 62 Y HA -0.078 4.472 4.550 0.000 0.000 0.284 62 Y C 2.756 178.549 175.900 -0.178 0.000 1.143 62 Y CA 1.516 59.542 58.100 -0.123 0.000 1.135 62 Y CB -0.507 37.894 38.460 -0.099 0.000 0.980 62 Y HN 0.239 nan 8.280 nan 0.000 0.499 63 K N 0.209 120.547 120.400 -0.103 0.000 2.020 63 K HA -0.227 4.093 4.320 0.000 0.000 0.212 63 K C 1.710 178.171 176.600 -0.232 0.000 1.050 63 K CA 2.217 58.393 56.287 -0.186 0.000 0.929 63 K CB -0.493 31.794 32.500 -0.355 0.000 0.714 63 K HN 0.202 nan 8.250 nan 0.000 0.443 64 F N 1.120 120.951 119.950 -0.199 0.000 2.365 64 F HA -0.042 4.485 4.527 0.000 0.000 0.300 64 F C 1.444 176.911 175.800 -0.554 0.000 1.090 64 F CA 1.033 58.845 58.000 -0.313 0.000 1.408 64 F CB -0.602 38.310 39.000 -0.147 0.000 1.060 64 F HN 0.241 nan 8.300 nan 0.000 0.534 65 N N -1.820 116.718 118.700 -0.269 0.000 2.236 65 N HA 0.020 4.760 4.740 0.000 0.000 0.196 65 N C -0.724 174.710 175.510 -0.127 0.000 1.114 65 N CA -0.011 52.925 53.050 -0.190 0.000 0.859 65 N CB -0.201 38.250 38.487 -0.060 0.000 0.982 65 N HN 0.259 nan 8.380 nan 0.000 0.493 66 H N 0.231 119.355 119.070 0.089 0.000 2.672 66 H HA -0.132 4.424 4.556 0.000 0.000 0.325 66 H C -0.968 174.398 175.328 0.062 0.000 1.158 66 H CA 0.324 56.414 56.048 0.071 0.000 1.134 66 H CB -1.872 27.926 29.762 0.061 0.000 1.553 66 H HN 0.244 nan 8.280 nan 0.000 0.419 67 L N -0.804 120.501 121.223 0.136 0.000 2.327 67 L HA 0.647 4.987 4.340 0.000 0.000 0.258 67 L C 0.125 177.057 176.870 0.104 0.000 1.024 67 L CA -1.678 53.231 54.840 0.115 0.000 0.825 67 L CB 1.897 44.024 42.059 0.113 0.000 1.386 67 L HN -0.044 nan 8.230 nan 0.000 0.417 68 V N 1.130 121.080 119.914 0.059 0.000 2.530 68 V HA 0.206 4.326 4.120 0.000 0.000 0.282 68 V C -2.052 174.018 176.094 -0.039 0.000 1.048 68 V CA -1.342 60.958 62.300 -0.001 0.000 0.997 68 V CB 0.727 32.539 31.823 -0.018 0.000 0.987 68 V HN 0.589 nan 8.190 nan 0.000 0.477 69 P HA 0.181 nan 4.420 nan 0.000 0.263 69 P C -0.390 176.756 177.300 -0.257 0.000 1.195 69 P CA 0.204 62.951 63.100 -0.589 0.000 0.762 69 P CB 0.229 31.330 31.700 -0.999 0.000 0.799 70 R N 3.303 123.746 120.500 -0.095 0.000 2.352 70 R HA 0.290 4.630 4.340 0.000 0.000 0.304 70 R C -0.943 175.351 176.300 -0.010 0.000 1.104 70 R CA -0.949 55.128 56.100 -0.038 0.000 0.991 70 R CB 0.408 30.716 30.300 0.012 0.000 1.140 70 R HN 0.329 nan 8.270 nan 0.000 0.540 71 L N 4.464 125.659 121.223 -0.046 0.000 2.433 71 L HA 0.202 4.542 4.340 0.000 0.000 0.284 71 L C -0.557 176.315 176.870 0.004 0.000 1.120 71 L CA 0.300 55.134 54.840 -0.011 0.000 0.879 71 L CB 1.129 43.166 42.059 -0.036 0.000 1.232 71 L HN 0.235 nan 8.230 nan 0.000 0.454 72 V N 4.701 124.628 119.914 0.022 0.000 2.588 72 V HA 0.375 4.495 4.120 0.000 0.000 0.304 72 V C -0.294 175.816 176.094 0.027 0.000 1.042 72 V CA -0.961 61.349 62.300 0.016 0.000 0.877 72 V CB 2.113 33.940 31.823 0.007 0.000 0.996 72 V HN 0.439 nan 8.190 nan 0.000 0.425 73 L N 4.909 126.153 121.223 0.035 0.000 2.278 73 L HA 0.416 4.756 4.340 0.000 0.000 0.287 73 L C 0.665 177.537 176.870 0.003 0.000 1.072 73 L CA 0.312 55.197 54.840 0.075 0.000 0.819 73 L CB 0.997 43.114 42.059 0.098 0.000 1.176 73 L HN 0.620 nan 8.230 nan 0.000 0.435 74 Q N 5.351 125.081 119.800 -0.115 0.000 3.107 74 Q HA 0.035 4.375 4.340 0.000 0.000 0.268 74 Q C 1.047 176.740 176.000 -0.512 0.000 1.382 74 Q CA 0.266 55.862 55.803 -0.346 0.000 0.927 74 Q CB -0.355 28.129 28.738 -0.422 0.000 1.755 74 Q HN 0.728 nan 8.270 nan 0.000 0.545 75 R N 0.611 121.030 120.500 -0.135 0.000 2.096 75 R HA -0.182 4.158 4.340 0.000 0.000 0.240 75 R C 1.458 177.795 176.300 0.061 0.000 1.139 75 R CA 1.276 57.389 56.100 0.021 0.000 0.952 75 R CB 0.194 30.517 30.300 0.039 0.000 0.854 75 R HN 0.366 nan 8.270 nan 0.000 0.436 76 E N 0.531 120.740 120.200 0.014 0.000 2.150 76 E HA -0.126 4.224 4.350 0.000 0.000 0.193 76 E C 1.832 178.517 176.600 0.143 0.000 0.985 76 E CA 0.826 57.285 56.400 0.099 0.000 0.814 76 E CB -0.023 29.699 29.700 0.038 0.000 0.752 76 E HN 0.150 nan 8.360 nan 0.000 0.466 77 K N 0.397 120.790 120.400 -0.011 0.000 2.025 77 K HA -0.089 4.231 4.320 0.000 0.000 0.207 77 K C 1.997 178.683 176.600 0.144 0.000 1.049 77 K CA 0.969 57.259 56.287 0.005 0.000 0.933 77 K CB -0.466 31.944 32.500 -0.152 0.000 0.714 77 K HN 0.278 nan 8.250 nan 0.000 0.438 78 H N -0.651 118.519 119.070 0.165 0.000 2.387 78 H HA -0.095 4.461 4.556 0.000 0.000 0.299 78 H C 1.942 177.417 175.328 0.245 0.000 1.090 78 H CA 0.928 57.095 56.048 0.197 0.000 1.332 78 H CB -0.622 29.227 29.762 0.145 0.000 1.386 78 H HN 0.140 nan 8.280 nan 0.000 0.516 79 F N 1.422 121.510 119.950 0.231 0.000 2.102 79 F HA -0.210 4.317 4.527 0.000 0.000 0.298 79 F C 2.876 178.778 175.800 0.169 0.000 1.105 79 F CA 1.771 59.868 58.000 0.161 0.000 1.239 79 F CB -0.418 38.644 39.000 0.103 0.000 0.991 79 F HN 0.261 nan 8.300 nan 0.000 0.474 80 H N -1.361 117.709 119.070 0.001 0.000 2.353 80 H HA -0.250 4.306 4.556 0.000 0.000 0.300 80 H C 2.218 177.533 175.328 -0.021 0.000 1.090 80 H CA 2.002 58.010 56.048 -0.067 0.000 1.327 80 H CB -0.832 28.977 29.762 0.079 0.000 1.383 80 H HN 0.431 nan 8.280 nan 0.000 0.508 81 Y N 1.567 121.760 120.300 -0.179 0.000 2.097 81 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 81 Y C 2.566 178.440 175.900 -0.043 0.000 1.152 81 Y CA 1.714 59.738 58.100 -0.126 0.000 1.136 81 Y CB -0.744 37.742 38.460 0.042 0.000 0.975 81 Y HN 0.145 nan 8.280 nan 0.000 0.498 82 L N 0.299 121.439 121.223 -0.139 0.000 1.976 82 L HA -0.245 4.095 4.340 0.000 0.000 0.209 82 L C 2.539 179.171 176.870 -0.397 0.000 1.071 82 L CA 2.150 56.842 54.840 -0.246 0.000 0.746 82 L CB -0.793 41.197 42.059 -0.115 0.000 0.890 82 L HN 0.199 nan 8.230 nan 0.000 0.432 83 K N 0.356 120.427 120.400 -0.547 0.000 2.211 83 K HA -0.234 4.086 4.320 0.000 0.000 0.204 83 K C 2.029 178.404 176.600 -0.376 0.000 1.047 83 K CA 1.542 57.520 56.287 -0.515 0.000 0.935 83 K CB -0.323 31.716 32.500 -0.769 0.000 0.728 83 K HN 0.060 nan 8.250 nan 0.000 0.452 84 R N 0.258 120.519 120.500 -0.398 0.000 2.062 84 R HA 0.101 4.441 4.340 0.000 0.000 0.226 84 R C 2.489 178.599 176.300 -0.316 0.000 1.125 84 R CA 1.498 57.404 56.100 -0.324 0.000 0.966 84 R CB -0.860 29.197 30.300 -0.405 0.000 0.861 84 R HN 0.417 nan 8.270 nan 0.000 0.433 85 G N 0.747 109.307 108.800 -0.400 0.000 2.448 85 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 85 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 85 G C 1.204 175.717 174.900 -0.644 0.000 1.127 85 G CA 0.605 45.340 45.100 -0.607 0.000 0.766 85 G HN 0.296 nan 8.290 nan 0.000 0.552 86 L N -0.062 120.852 121.223 -0.515 0.000 2.265 86 L HA 0.119 4.459 4.340 0.000 0.000 0.215 86 L C 2.515 179.188 176.870 -0.327 0.000 1.117 86 L CA 1.315 55.913 54.840 -0.403 0.000 0.782 86 L CB -0.145 41.729 42.059 -0.308 0.000 0.914 86 L HN 0.028 nan 8.230 nan 0.000 0.441 87 R N -0.444 119.883 120.500 -0.288 0.000 2.103 87 R HA 0.244 4.584 4.340 0.000 0.000 0.212 87 R C 0.346 176.513 176.300 -0.222 0.000 1.107 87 R CA 0.694 56.658 56.100 -0.227 0.000 1.025 87 R CB -0.094 30.107 30.300 -0.166 0.000 0.929 87 R HN 0.627 nan 8.270 nan 0.000 0.456 88 Q N -0.350 119.323 119.800 -0.212 0.000 2.482 88 Q HA 0.648 4.988 4.340 0.000 0.000 0.286 88 Q C -1.401 174.503 176.000 -0.160 0.000 1.007 88 Q CA -0.768 54.934 55.803 -0.167 0.000 0.801 88 Q CB 2.019 30.696 28.738 -0.102 0.000 1.455 88 Q HN -0.053 nan 8.270 nan 0.000 0.398 89 L N 0.744 121.904 121.223 -0.105 0.000 2.424 89 L HA 0.606 4.946 4.340 0.000 0.000 0.258 89 L C 0.048 176.967 176.870 0.081 0.000 0.995 89 L CA -0.950 53.862 54.840 -0.046 0.000 0.821 89 L CB 2.532 44.487 42.059 -0.172 0.000 1.383 89 L HN 0.975 nan 8.230 nan 0.000 0.410 90 T N -3.596 111.066 114.554 0.181 0.000 2.726 90 T HA 0.053 4.403 4.350 0.000 0.000 0.294 90 T C 0.762 175.585 174.700 0.206 0.000 1.013 90 T CA -0.109 62.096 62.100 0.174 0.000 0.996 90 T CB 0.544 69.518 68.868 0.177 0.000 1.016 90 T HN 0.760 nan 8.240 nan 0.000 0.529 91 D N -0.282 120.199 120.400 0.135 0.000 2.392 91 D HA 0.004 4.644 4.640 0.000 0.000 0.228 91 D C 1.833 178.196 176.300 0.104 0.000 1.003 91 D CA 0.791 54.859 54.000 0.113 0.000 0.917 91 D CB -0.717 40.126 40.800 0.071 0.000 0.890 91 D HN 0.673 nan 8.370 nan 0.000 0.532 92 A N -0.398 122.490 122.820 0.112 0.000 2.121 92 A HA -0.099 4.221 4.320 0.000 0.000 0.218 92 A C 1.222 178.730 177.584 -0.128 0.000 1.154 92 A CA 0.462 52.494 52.037 -0.007 0.000 0.679 92 A CB -0.844 18.139 19.000 -0.027 0.000 0.795 92 A HN 0.310 nan 8.150 nan 0.000 0.458 93 Y N 0.351 120.713 120.300 0.103 0.000 2.470 93 Y HA 0.106 4.656 4.550 0.000 0.000 0.284 93 Y C 1.814 177.773 175.900 0.099 0.000 1.188 93 Y CA 0.218 58.394 58.100 0.127 0.000 1.269 93 Y CB -0.059 38.496 38.460 0.159 0.000 1.094 93 Y HN 0.461 nan 8.280 nan 0.000 0.518 94 E N -0.511 119.771 120.200 0.136 0.000 2.204 94 E HA -0.230 4.120 4.350 0.000 0.000 0.195 94 E C 2.082 178.734 176.600 0.087 0.000 0.990 94 E CA 1.435 57.897 56.400 0.103 0.000 0.821 94 E CB -0.267 29.473 29.700 0.067 0.000 0.750 94 E HN 0.650 nan 8.360 nan 0.000 0.477 95 C N -0.474 118.863 119.300 0.061 0.000 2.449 95 C HA 0.077 4.537 4.460 0.000 0.000 0.283 95 C C 1.746 176.793 174.990 0.095 0.000 1.453 95 C CA -0.107 58.942 59.018 0.051 0.000 1.779 95 C CB -0.948 26.797 27.740 0.009 0.000 1.779 95 C HN 0.222 nan 8.230 nan 0.000 0.546 96 L N 0.730 122.051 121.223 0.163 0.000 3.066 96 L HA 0.246 4.586 4.340 0.000 0.000 0.265 96 L C 1.503 178.491 176.870 0.197 0.000 1.232 96 L CA 0.169 55.147 54.840 0.229 0.000 1.031 96 L CB -0.217 42.085 42.059 0.405 0.000 1.379 96 L HN 0.145 nan 8.230 nan 0.000 0.563 97 D N 1.073 121.559 120.400 0.144 0.000 2.350 97 D HA -0.100 4.540 4.640 0.000 0.000 0.216 97 D C 1.679 178.036 176.300 0.095 0.000 0.968 97 D CA 0.994 55.064 54.000 0.116 0.000 0.894 97 D CB 0.509 41.360 40.800 0.085 0.000 0.909 97 D HN 0.289 nan 8.370 nan 0.000 0.520 98 A N -0.994 121.877 122.820 0.085 0.000 2.500 98 A HA 0.375 4.695 4.320 0.000 0.000 0.267 98 A C 0.943 178.576 177.584 0.082 0.000 1.290 98 A CA -0.276 51.792 52.037 0.052 0.000 0.928 98 A CB 0.483 19.488 19.000 0.008 0.000 1.066 98 A HN 0.040 nan 8.150 nan 0.000 0.516 99 S N -0.661 115.127 115.700 0.146 0.000 2.977 99 S HA 0.185 4.655 4.470 0.000 0.000 0.250 99 S C 1.173 175.877 174.600 0.173 0.000 1.005 99 S CA -0.478 57.866 58.200 0.241 0.000 1.081 99 S CB 0.036 63.413 63.200 0.295 0.000 1.018 99 S HN 0.579 nan 8.310 nan 0.000 0.539 100 R N 1.815 122.401 120.500 0.143 0.000 2.092 100 R HA -0.031 4.309 4.340 0.000 0.000 0.231 100 R C -1.124 175.247 176.300 0.119 0.000 1.119 100 R CA 1.270 57.468 56.100 0.163 0.000 0.970 100 R CB -1.201 29.283 30.300 0.307 0.000 0.864 100 R HN 0.269 nan 8.270 nan 0.000 0.440 101 P HA -0.148 nan 4.420 nan 0.000 0.222 101 P C 0.304 177.460 177.300 -0.241 0.000 1.147 101 P CA 1.029 64.045 63.100 -0.140 0.000 0.790 101 P CB -0.034 31.479 31.700 -0.312 0.000 0.780 102 W N -0.875 120.225 121.300 -0.334 0.000 2.409 102 W HA -0.026 4.634 4.660 0.000 0.000 0.299 102 W C 2.065 178.006 176.519 -0.962 0.000 1.203 102 W CA 0.286 57.173 57.345 -0.763 0.000 1.298 102 W CB -0.817 27.983 29.460 -1.100 0.000 1.127 102 W HN -0.158 nan 8.180 nan 0.000 0.528 103 L N -0.784 120.247 121.223 -0.320 0.000 2.079 103 L HA -0.296 4.044 4.340 0.000 0.000 0.210 103 L C 2.330 179.128 176.870 -0.119 0.000 1.081 103 L CA 1.088 55.873 54.840 -0.091 0.000 0.752 103 L CB -0.895 41.121 42.059 -0.073 0.000 0.896 103 L HN 0.111 nan 8.230 nan 0.000 0.433 104 C N -1.504 117.727 119.300 -0.115 0.000 2.436 104 C HA -0.220 4.240 4.460 0.000 0.000 0.277 104 C C 2.718 177.677 174.990 -0.050 0.000 1.241 104 C CA 0.591 59.553 59.018 -0.093 0.000 1.721 104 C CB -0.806 26.909 27.740 -0.041 0.000 2.043 104 C HN 0.567 nan 8.230 nan 0.000 0.472 105 Y N 0.767 120.974 120.300 -0.155 0.000 2.114 105 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 105 Y C 2.318 178.284 175.900 0.111 0.000 1.143 105 Y CA 1.484 59.530 58.100 -0.090 0.000 1.135 105 Y CB -0.768 37.588 38.460 -0.174 0.000 0.980 105 Y HN 0.381 nan 8.280 nan 0.000 0.499 106 W N 0.576 121.793 121.300 -0.138 0.000 2.318 106 W HA -0.246 4.414 4.660 0.000 0.000 0.313 106 W C 2.487 178.872 176.519 -0.224 0.000 1.221 106 W CA 1.597 58.808 57.345 -0.224 0.000 1.266 106 W CB -1.326 28.207 29.460 0.122 0.000 1.150 106 W HN 0.209 nan 8.180 nan 0.000 0.496 107 I N -0.404 120.186 120.570 0.033 0.000 2.162 107 I HA -0.294 3.876 4.170 0.000 0.000 0.238 107 I C 2.502 178.559 176.117 -0.100 0.000 1.076 107 I CA 1.078 62.325 61.300 -0.088 0.000 1.353 107 I CB -0.978 36.867 38.000 -0.258 0.000 1.063 107 I HN -0.206 nan 8.210 nan 0.000 0.408 108 L N 0.057 121.222 121.223 -0.097 0.000 2.081 108 L HA -0.291 4.049 4.340 0.000 0.000 0.212 108 L C 2.731 179.573 176.870 -0.046 0.000 1.080 108 L CA 1.571 56.373 54.840 -0.062 0.000 0.754 108 L CB -0.864 41.172 42.059 -0.038 0.000 0.893 108 L HN 0.385 nan 8.230 nan 0.000 0.433 109 H N -0.688 118.244 119.070 -0.230 0.000 2.428 109 H HA -0.066 4.490 4.556 0.000 0.000 0.296 109 H C 2.344 177.559 175.328 -0.188 0.000 1.062 109 H CA 1.469 57.362 56.048 -0.258 0.000 1.350 109 H CB 0.195 29.613 29.762 -0.573 0.000 1.403 109 H HN 0.114 nan 8.280 nan 0.000 0.533 110 S N -0.221 115.320 115.700 -0.264 0.000 2.371 110 S HA -0.038 4.432 4.470 0.000 0.000 0.224 110 S C 2.228 176.754 174.600 -0.124 0.000 1.029 110 S CA 0.935 58.993 58.200 -0.236 0.000 0.978 110 S CB -0.148 62.987 63.200 -0.108 0.000 0.833 110 S HN 0.368 nan 8.310 nan 0.000 0.466 111 L N 1.340 122.529 121.223 -0.057 0.000 2.131 111 L HA -0.119 4.221 4.340 0.000 0.000 0.210 111 L C 2.694 179.567 176.870 0.006 0.000 1.092 111 L CA 1.351 56.212 54.840 0.035 0.000 0.759 111 L CB -0.463 41.626 42.059 0.050 0.000 0.903 111 L HN 0.434 nan 8.230 nan 0.000 0.435 112 E N 0.788 120.955 120.200 -0.055 0.000 2.072 112 E HA -0.204 4.146 4.350 0.000 0.000 0.191 112 E C 2.328 178.883 176.600 -0.074 0.000 0.985 112 E CA 0.935 57.308 56.400 -0.044 0.000 0.801 112 E CB -0.015 29.680 29.700 -0.008 0.000 0.750 112 E HN 0.472 nan 8.360 nan 0.000 0.452 113 L N 0.621 121.736 121.223 -0.182 0.000 2.093 113 L HA -0.120 4.220 4.340 0.000 0.000 0.208 113 L C 2.439 179.285 176.870 -0.039 0.000 1.085 113 L CA 0.700 55.456 54.840 -0.140 0.000 0.755 113 L CB -0.189 41.717 42.059 -0.256 0.000 0.904 113 L HN 0.238 nan 8.230 nan 0.000 0.435 114 L N -0.635 120.575 121.223 -0.021 0.000 2.610 114 L HA -0.084 4.256 4.340 0.000 0.000 0.232 114 L C 0.643 177.527 176.870 0.023 0.000 1.149 114 L CA 0.238 55.098 54.840 0.034 0.000 0.872 114 L CB -0.288 41.829 42.059 0.096 0.000 0.992 114 L HN 0.322 nan 8.230 nan 0.000 0.447 115 D N 0.036 120.441 120.400 0.010 0.000 3.090 115 D HA -0.151 4.489 4.640 0.000 0.000 0.215 115 D C 0.077 176.371 176.300 -0.010 0.000 1.140 115 D CA 0.641 54.642 54.000 0.001 0.000 0.937 115 D CB -0.352 40.446 40.800 -0.003 0.000 1.108 115 D HN 0.272 nan 8.370 nan 0.000 0.420 116 E N 1.160 121.371 120.200 0.019 0.000 2.259 116 E HA 0.371 4.721 4.350 0.000 0.000 0.281 116 E C -1.831 174.801 176.600 0.054 0.000 1.027 116 E CA -1.339 55.080 56.400 0.031 0.000 0.838 116 E CB 0.839 30.660 29.700 0.202 0.000 1.066 116 E HN 0.321 nan 8.360 nan 0.000 0.401 117 P HA 0.305 nan 4.420 nan 0.000 0.276 117 P C -0.251 177.076 177.300 0.045 0.000 1.244 117 P CA -0.399 62.717 63.100 0.026 0.000 0.801 117 P CB 0.927 32.629 31.700 0.004 0.000 1.006 118 I N 2.465 123.045 120.570 0.016 0.000 2.337 118 I HA 0.252 4.422 4.170 0.000 0.000 0.285 118 I C -2.101 174.012 176.117 -0.006 0.000 1.041 118 I CA -2.404 58.898 61.300 0.004 0.000 1.199 118 I CB 0.682 38.671 38.000 -0.019 0.000 1.370 118 I HN 0.095 nan 8.210 nan 0.000 0.470 119 P HA -0.004 nan 4.420 nan 0.000 0.264 119 P C 0.415 177.703 177.300 -0.019 0.000 1.183 119 P CA 0.095 63.193 63.100 -0.004 0.000 0.763 119 P CB 0.539 32.241 31.700 0.002 0.000 0.807 120 Q N 1.592 121.379 119.800 -0.022 0.000 2.248 120 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 120 Q C 1.653 177.636 176.000 -0.029 0.000 0.984 120 Q CA 1.054 56.839 55.803 -0.031 0.000 0.875 120 Q CB -0.430 28.291 28.738 -0.030 0.000 0.910 120 Q HN 0.466 nan 8.270 nan 0.000 0.433 121 I N -0.536 120.020 120.570 -0.023 0.000 2.286 121 I HA -0.182 3.988 4.170 0.000 0.000 0.245 121 I C 1.837 177.937 176.117 -0.028 0.000 1.104 121 I CA 1.003 62.289 61.300 -0.023 0.000 1.397 121 I CB -0.093 37.897 38.000 -0.018 0.000 1.072 121 I HN -0.079 nan 8.210 nan 0.000 0.417 122 V N 1.442 121.337 119.914 -0.031 0.000 2.295 122 V HA -0.255 3.865 4.120 0.000 0.000 0.246 122 V C 2.814 178.882 176.094 -0.044 0.000 1.049 122 V CA 1.770 64.045 62.300 -0.042 0.000 1.024 122 V CB -1.690 30.108 31.823 -0.043 0.000 0.648 122 V HN 0.551 nan 8.190 nan 0.000 0.447 123 A N -0.314 122.481 122.820 -0.043 0.000 1.892 123 A HA -0.322 3.998 4.320 0.000 0.000 0.218 123 A C 2.498 180.055 177.584 -0.045 0.000 1.188 123 A CA 2.845 54.852 52.037 -0.051 0.000 0.631 123 A CB -1.143 17.820 19.000 -0.061 0.000 0.822 123 A HN 0.493 nan 8.150 nan 0.000 0.447 124 T N -1.003 113.528 114.554 -0.038 0.000 2.867 124 T HA -0.135 4.215 4.350 0.000 0.000 0.268 124 T C 1.496 176.190 174.700 -0.010 0.000 1.057 124 T CA 1.776 63.860 62.100 -0.027 0.000 1.136 124 T CB -0.575 68.279 68.868 -0.024 0.000 0.874 124 T HN 0.468 nan 8.240 nan 0.000 0.466 125 D N 0.542 120.934 120.400 -0.013 0.000 2.117 125 D HA -0.037 4.603 4.640 0.000 0.000 0.198 125 D C 2.263 178.581 176.300 0.030 0.000 0.982 125 D CA 0.875 54.874 54.000 -0.001 0.000 0.828 125 D CB -0.373 40.409 40.800 -0.030 0.000 0.967 125 D HN 0.328 nan 8.370 nan 0.000 0.464 126 V N 0.823 120.743 119.914 0.009 0.000 2.343 126 V HA -0.250 3.870 4.120 0.000 0.000 0.247 126 V C 2.744 178.879 176.094 0.067 0.000 1.051 126 V CA 1.150 63.475 62.300 0.042 0.000 1.036 126 V CB -0.525 31.289 31.823 -0.015 0.000 0.654 126 V HN 0.272 nan 8.190 nan 0.000 0.451 127 C N -0.386 118.924 119.300 0.017 0.000 2.413 127 C HA -0.210 4.250 4.460 0.000 0.000 0.276 127 C C 2.895 177.907 174.990 0.036 0.000 1.236 127 C CA 1.230 60.253 59.018 0.007 0.000 1.735 127 C CB -1.067 26.665 27.740 -0.014 0.000 2.031 127 C HN 0.604 nan 8.230 nan 0.000 0.474 128 Q N -0.807 119.024 119.800 0.050 0.000 2.124 128 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 128 Q C 1.996 178.053 176.000 0.094 0.000 0.977 128 Q CA 1.611 57.450 55.803 0.060 0.000 0.850 128 Q CB -0.338 28.432 28.738 0.054 0.000 0.901 128 Q HN 0.761 nan 8.270 nan 0.000 0.429 129 F N 1.212 121.150 119.950 -0.021 0.000 2.084 129 F HA -0.136 4.391 4.527 0.000 0.000 0.296 129 F C 1.689 177.490 175.800 0.003 0.000 1.111 129 F CA 1.229 59.216 58.000 -0.021 0.000 1.224 129 F CB -0.272 38.699 39.000 -0.049 0.000 0.991 129 F HN -0.056 nan 8.300 nan 0.000 0.471 130 L N 0.105 121.222 121.223 -0.178 0.000 2.191 130 L HA -0.191 4.149 4.340 0.000 0.000 0.212 130 L C 2.273 179.158 176.870 0.025 0.000 1.103 130 L CA 1.360 56.075 54.840 -0.209 0.000 0.769 130 L CB -0.807 41.136 42.059 -0.193 0.000 0.908 130 L HN 0.247 nan 8.230 nan 0.000 0.438 131 E N 0.312 120.519 120.200 0.012 0.000 2.106 131 E HA -0.187 4.163 4.350 0.000 0.000 0.192 131 E C 2.318 178.891 176.600 -0.046 0.000 0.984 131 E CA 0.976 57.392 56.400 0.026 0.000 0.806 131 E CB -0.081 29.630 29.700 0.018 0.000 0.750 131 E HN 0.514 nan 8.360 nan 0.000 0.458 132 L N 0.172 121.335 121.223 -0.101 0.000 2.217 132 L HA -0.133 4.207 4.340 0.000 0.000 0.211 132 L C 2.350 179.120 176.870 -0.166 0.000 1.107 132 L CA 0.475 55.245 54.840 -0.117 0.000 0.783 132 L CB -0.157 41.848 42.059 -0.090 0.000 0.919 132 L HN 0.268 nan 8.230 nan 0.000 0.442 133 C N -0.969 118.185 119.300 -0.244 0.000 2.468 133 C HA -0.058 4.402 4.460 0.000 0.000 0.277 133 C C 1.565 176.518 174.990 -0.062 0.000 1.400 133 C CA -0.396 58.517 59.018 -0.175 0.000 1.770 133 C CB -0.805 26.778 27.740 -0.262 0.000 1.905 133 C HN 0.414 nan 8.230 nan 0.000 0.519 134 Q N 1.569 121.300 119.800 -0.114 0.000 2.311 134 Q HA 0.157 4.497 4.340 0.000 0.000 0.272 134 Q C 0.183 175.966 176.000 -0.361 0.000 1.012 134 Q CA 0.206 55.692 55.803 -0.529 0.000 0.891 134 Q CB 0.590 28.904 28.738 -0.707 0.000 1.201 134 Q HN 0.451 nan 8.270 nan 0.000 0.391 135 S N 3.910 119.363 115.700 -0.412 0.000 2.586 135 S HA 0.334 4.804 4.470 0.000 0.000 0.274 135 S C -1.648 172.806 174.600 -0.243 0.000 1.281 135 S CA -1.576 56.461 58.200 -0.272 0.000 1.035 135 S CB 0.843 63.871 63.200 -0.288 0.000 0.962 135 S HN 0.665 nan 8.310 nan 0.000 0.512 136 P HA 0.018 nan 4.420 nan 0.000 0.230 136 P C -0.098 177.130 177.300 -0.120 0.000 1.158 136 P CA 0.777 63.804 63.100 -0.122 0.000 0.769 136 P CB 0.086 31.737 31.700 -0.083 0.000 0.807 137 D N -0.270 120.042 120.400 -0.148 0.000 2.363 137 D HA 0.272 4.912 4.640 0.000 0.000 0.214 137 D C 1.165 177.383 176.300 -0.136 0.000 1.093 137 D CA 0.530 54.460 54.000 -0.118 0.000 0.837 137 D CB 0.418 41.158 40.800 -0.101 0.000 0.948 137 D HN 0.162 nan 8.370 nan 0.000 0.507 138 G N -0.158 108.503 108.800 -0.230 0.000 2.663 138 G HA2 0.390 4.350 3.960 0.000 0.000 0.686 138 G HA3 0.390 4.350 3.960 0.000 0.000 0.686 138 G C 0.269 174.842 174.900 -0.545 0.000 1.246 138 G CA -0.416 44.531 45.100 -0.254 0.000 0.795 138 G HN 0.712 nan 8.290 nan 0.000 0.627 139 G N -0.964 107.555 108.800 -0.469 0.000 2.846 139 G HA2 0.324 4.284 3.960 0.000 0.000 0.660 139 G HA3 0.324 4.284 3.960 0.000 0.000 0.660 139 G C -0.392 174.141 174.900 -0.612 0.000 1.464 139 G CA 0.191 45.015 45.100 -0.461 0.000 0.891 139 G HN 1.773 nan 8.290 nan 0.000 0.552 140 F N 0.459 120.289 119.950 -0.200 0.000 2.522 140 F HA 0.710 5.237 4.527 0.000 0.000 0.324 140 F C 1.157 176.882 175.800 -0.124 0.000 1.077 140 F CA 0.181 58.076 58.000 -0.175 0.000 0.944 140 F CB 1.989 40.880 39.000 -0.183 0.000 1.175 140 F HN 0.784 nan 8.300 nan 0.000 0.468 141 G N -0.085 108.746 108.800 0.052 0.000 2.531 141 G HA2 0.434 4.394 3.960 0.000 0.000 0.313 141 G HA3 0.434 4.394 3.960 0.000 0.000 0.313 141 G C 0.804 175.712 174.900 0.013 0.000 1.238 141 G CA -0.467 44.656 45.100 0.039 0.000 0.994 141 G HN 0.912 nan 8.290 nan 0.000 0.493 142 G N -1.721 107.081 108.800 0.003 0.000 2.848 142 G HA2 0.462 4.422 3.960 0.000 0.000 0.208 142 G HA3 0.462 4.422 3.960 0.000 0.000 0.208 142 G C 0.641 175.558 174.900 0.029 0.000 1.152 142 G CA 0.880 45.985 45.100 0.008 0.000 0.789 142 G HN 1.244 nan 8.290 nan 0.000 0.531 143 G N -1.299 107.496 108.800 -0.009 0.000 2.356 143 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 143 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 143 G C -3.429 171.439 174.900 -0.053 0.000 1.423 143 G CA -0.993 44.118 45.100 0.018 0.000 0.806 143 G HN -0.122 nan 8.290 nan 0.000 0.527 144 P HA 0.292 nan 4.420 nan 0.000 0.258 144 P C 1.017 178.301 177.300 -0.026 0.000 1.187 144 P CA 2.159 65.230 63.100 -0.048 0.000 0.767 144 P CB 0.704 32.419 31.700 0.025 0.000 0.770 145 G N 2.164 110.942 108.800 -0.037 0.000 2.175 145 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 145 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 145 G C 0.088 174.972 174.900 -0.027 0.000 0.982 145 G CA -0.413 44.675 45.100 -0.019 0.000 0.641 145 G HN 0.537 nan 8.290 nan 0.000 0.527 146 Q N -0.282 119.494 119.800 -0.040 0.000 2.299 146 Q HA 0.494 4.834 4.340 0.000 0.000 0.246 146 Q C 0.124 176.161 176.000 0.061 0.000 0.935 146 Q CA -0.625 55.136 55.803 -0.070 0.000 0.887 146 Q CB 0.880 29.582 28.738 -0.060 0.000 1.223 146 Q HN 0.516 nan 8.270 nan 0.000 0.439 147 Y N 2.170 122.459 120.300 -0.017 0.000 2.683 147 Y HA 0.018 4.568 4.550 0.000 0.000 0.340 147 Y C -1.553 174.338 175.900 -0.016 0.000 1.245 147 Y CA -1.871 56.221 58.100 -0.014 0.000 1.485 147 Y CB -0.018 38.463 38.460 0.035 0.000 1.328 147 Y HN 0.414 nan 8.280 nan 0.000 0.603 148 P HA -0.008 nan 4.420 nan 0.000 0.271 148 P C -1.009 176.431 177.300 0.234 0.000 1.218 148 P CA 0.511 63.574 63.100 -0.061 0.000 0.780 148 P CB 1.173 32.507 31.700 -0.611 0.000 0.901 149 H N 2.166 121.343 119.070 0.178 0.000 2.930 149 H HA 0.231 4.787 4.556 0.000 0.000 0.371 149 H C 0.573 176.086 175.328 0.307 0.000 1.169 149 H CA -0.632 55.598 56.048 0.304 0.000 1.157 149 H CB 1.792 31.653 29.762 0.165 0.000 1.789 149 H HN 0.224 nan 8.280 nan 0.000 0.547 150 L N 2.381 123.814 121.223 0.349 0.000 2.141 150 L HA -0.082 4.258 4.340 0.000 0.000 0.209 150 L C 2.486 179.570 176.870 0.357 0.000 1.094 150 L CA 1.333 56.360 54.840 0.312 0.000 0.763 150 L CB -0.397 41.741 42.059 0.132 0.000 0.908 150 L HN 0.689 nan 8.230 nan 0.000 0.437 151 A N 1.079 124.263 122.820 0.606 0.000 1.845 151 A HA -0.114 4.206 4.320 0.000 0.000 0.215 151 A C -0.197 177.384 177.584 -0.006 0.000 1.195 151 A CA 1.663 54.014 52.037 0.524 0.000 0.616 151 A CB -1.863 17.620 19.000 0.805 0.000 0.832 151 A HN 0.281 nan 8.150 nan 0.000 0.443 152 P HA -0.056 nan 4.420 nan 0.000 0.226 152 P C 1.147 178.276 177.300 -0.285 0.000 1.153 152 P CA 1.417 64.285 63.100 -0.386 0.000 0.777 152 P CB -0.260 31.357 31.700 -0.138 0.000 0.794 153 T N -0.802 113.742 114.554 -0.016 0.000 2.812 153 T HA -0.164 4.186 4.350 0.000 0.000 0.264 153 T C 1.686 176.317 174.700 -0.115 0.000 1.042 153 T CA 1.074 63.230 62.100 0.094 0.000 1.140 153 T CB -0.998 68.026 68.868 0.261 0.000 0.870 153 T HN 0.092 nan 8.240 nan 0.000 0.445 154 Y N 2.149 122.291 120.300 -0.263 0.000 2.181 154 Y HA 0.000 4.550 4.550 0.000 0.000 0.288 154 Y C 2.457 178.015 175.900 -0.571 0.000 1.146 154 Y CA 0.995 58.886 58.100 -0.348 0.000 1.164 154 Y CB -0.675 37.629 38.460 -0.260 0.000 0.982 154 Y HN 0.156 nan 8.280 nan 0.000 0.515 155 A N 0.841 123.102 122.820 -0.932 0.000 1.898 155 A HA -0.069 4.251 4.320 0.000 0.000 0.216 155 A C 2.440 179.567 177.584 -0.761 0.000 1.181 155 A CA 1.860 53.226 52.037 -1.118 0.000 0.620 155 A CB -1.543 16.586 19.000 -1.452 0.000 0.819 155 A HN 0.646 nan 8.150 nan 0.000 0.442 156 A N -0.556 121.820 122.820 -0.740 0.000 1.877 156 A HA -0.024 4.296 4.320 0.000 0.000 0.216 156 A C 2.241 179.387 177.584 -0.731 0.000 1.186 156 A CA 1.877 53.407 52.037 -0.845 0.000 0.620 156 A CB -0.974 17.120 19.000 -1.510 0.000 0.822 156 A HN 0.392 nan 8.150 nan 0.000 0.443 157 V N 0.676 120.212 119.914 -0.629 0.000 2.358 157 V HA -0.234 3.886 4.120 0.000 0.000 0.246 157 V C 2.364 178.244 176.094 -0.358 0.000 1.047 157 V CA 2.192 64.255 62.300 -0.396 0.000 1.035 157 V CB -1.005 30.651 31.823 -0.277 0.000 0.658 157 V HN 0.546 nan 8.190 nan 0.000 0.452 158 N N 0.373 118.757 118.700 -0.526 0.000 2.120 158 N HA -0.111 4.629 4.740 0.000 0.000 0.188 158 N C 1.848 177.242 175.510 -0.193 0.000 1.024 158 N CA 1.637 54.415 53.050 -0.454 0.000 0.852 158 N CB -0.504 37.444 38.487 -0.898 0.000 1.003 158 N HN 0.470 nan 8.380 nan 0.000 0.424 159 A N 0.803 123.512 122.820 -0.185 0.000 1.877 159 A HA -0.075 4.245 4.320 0.000 0.000 0.216 159 A C 2.293 179.822 177.584 -0.092 0.000 1.186 159 A CA 1.027 53.027 52.037 -0.062 0.000 0.620 159 A CB -0.835 18.104 19.000 -0.102 0.000 0.822 159 A HN 0.276 nan 8.150 nan 0.000 0.443 160 L N -0.900 120.237 121.223 -0.143 0.000 2.191 160 L HA -0.234 4.106 4.340 0.000 0.000 0.212 160 L C 2.516 179.350 176.870 -0.060 0.000 1.103 160 L CA 0.969 55.748 54.840 -0.103 0.000 0.769 160 L CB -0.596 41.419 42.059 -0.074 0.000 0.908 160 L HN 0.492 nan 8.230 nan 0.000 0.438 161 C N -0.454 118.842 119.300 -0.007 0.000 2.464 161 C HA -0.010 4.450 4.460 0.000 0.000 0.278 161 C C 2.670 177.676 174.990 0.027 0.000 1.375 161 C CA 0.055 59.124 59.018 0.085 0.000 1.761 161 C CB -0.440 27.333 27.740 0.054 0.000 1.944 161 C HN 0.432 nan 8.230 nan 0.000 0.509 162 I N 0.679 121.251 120.570 0.004 0.000 2.315 162 I HA -0.167 4.003 4.170 0.000 0.000 0.248 162 I C 2.219 178.321 176.117 -0.026 0.000 1.117 162 I CA 1.626 62.940 61.300 0.023 0.000 1.404 162 I CB -0.282 37.754 38.000 0.060 0.000 1.071 162 I HN 0.308 nan 8.210 nan 0.000 0.419 163 I N 0.509 121.034 120.570 -0.076 0.000 2.286 163 I HA -0.135 4.035 4.170 0.000 0.000 0.245 163 I C 1.928 177.923 176.117 -0.203 0.000 1.104 163 I CA 1.162 62.388 61.300 -0.123 0.000 1.397 163 I CB -0.717 37.200 38.000 -0.139 0.000 1.072 163 I HN 0.426 nan 8.210 nan 0.000 0.417 164 G N 1.750 110.360 108.800 -0.316 0.000 2.212 164 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 164 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 164 G C 0.508 174.936 174.900 -0.787 0.000 1.002 164 G CA 0.741 45.520 45.100 -0.535 0.000 0.729 164 G HN 0.520 nan 8.290 nan 0.000 0.517 165 T N -3.110 111.038 114.554 -0.676 0.000 2.847 165 T HA 0.599 4.949 4.350 0.000 0.000 0.279 165 T C 1.263 175.585 174.700 -0.630 0.000 0.984 165 T CA 0.203 62.010 62.100 -0.487 0.000 0.988 165 T CB 1.416 70.121 68.868 -0.271 0.000 1.040 165 T HN 0.010 nan 8.240 nan 0.000 0.528 166 E N 0.252 120.271 120.200 -0.302 0.000 2.204 166 E HA -0.130 4.220 4.350 0.000 0.000 0.194 166 E C 1.840 178.372 176.600 -0.114 0.000 0.989 166 E CA 1.056 57.361 56.400 -0.158 0.000 0.824 166 E CB -0.201 29.473 29.700 -0.043 0.000 0.756 166 E HN 0.941 nan 8.360 nan 0.000 0.477 167 E N 0.945 121.065 120.200 -0.133 0.000 2.047 167 E HA -0.144 4.206 4.350 0.000 0.000 0.191 167 E C 2.030 178.585 176.600 -0.075 0.000 0.987 167 E CA 1.028 57.382 56.400 -0.076 0.000 0.799 167 E CB -0.008 29.647 29.700 -0.074 0.000 0.752 167 E HN 0.141 nan 8.360 nan 0.000 0.449 168 A N 0.611 123.327 122.820 -0.174 0.000 1.865 168 A HA -0.198 4.122 4.320 0.000 0.000 0.217 168 A C 2.066 179.645 177.584 -0.009 0.000 1.191 168 A CA 1.661 53.608 52.037 -0.150 0.000 0.623 168 A CB -1.310 17.514 19.000 -0.293 0.000 0.826 168 A HN 0.531 nan 8.150 nan 0.000 0.444 169 Y N 0.131 120.405 120.300 -0.042 0.000 2.151 169 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 169 Y C 2.419 178.421 175.900 0.169 0.000 1.166 169 Y CA 0.946 59.069 58.100 0.038 0.000 1.163 169 Y CB -0.263 37.904 38.460 -0.490 0.000 0.974 169 Y HN 0.319 nan 8.280 nan 0.000 0.511 170 N N -0.187 118.648 118.700 0.226 0.000 2.453 170 N HA -0.113 4.627 4.740 0.000 0.000 0.183 170 N C 1.768 177.376 175.510 0.162 0.000 1.041 170 N CA 0.666 53.830 53.050 0.189 0.000 0.900 170 N CB -0.394 38.160 38.487 0.113 0.000 0.961 170 N HN 0.159 nan 8.380 nan 0.000 0.443 171 V N 1.620 121.626 119.914 0.153 0.000 2.287 171 V HA -0.156 3.964 4.120 0.000 0.000 0.248 171 V C 1.136 177.335 176.094 0.176 0.000 1.053 171 V CA 0.882 63.268 62.300 0.142 0.000 1.027 171 V CB -0.355 31.556 31.823 0.146 0.000 0.646 171 V HN 0.217 nan 8.190 nan 0.000 0.447 172 I N 2.348 123.066 120.570 0.247 0.000 2.664 172 I HA -0.027 4.143 4.170 0.000 0.000 0.284 172 I C 0.612 176.801 176.117 0.121 0.000 1.154 172 I CA 0.294 61.727 61.300 0.221 0.000 1.402 172 I CB -0.302 37.831 38.000 0.221 0.000 1.395 172 I HN 0.195 nan 8.210 nan 0.000 0.545 173 N N 7.160 125.872 118.700 0.020 0.000 2.555 173 N HA 0.102 4.842 4.740 0.000 0.000 0.244 173 N C 0.981 176.504 175.510 0.021 0.000 1.114 173 N CA -0.018 53.038 53.050 0.010 0.000 0.963 173 N CB 0.430 38.888 38.487 -0.049 0.000 1.276 173 N HN 0.437 nan 8.380 nan 0.000 0.510 174 R N 1.809 122.341 120.500 0.054 0.000 2.152 174 R HA -0.123 4.217 4.340 0.000 0.000 0.232 174 R C 0.759 177.100 176.300 0.068 0.000 1.117 174 R CA 1.407 57.530 56.100 0.038 0.000 0.981 174 R CB 0.255 30.578 30.300 0.038 0.000 0.870 174 R HN 0.498 nan 8.270 nan 0.000 0.451 175 E N 0.289 120.547 120.200 0.096 0.000 2.112 175 E HA -0.066 4.284 4.350 0.000 0.000 0.190 175 E C 1.652 178.398 176.600 0.244 0.000 0.979 175 E CA 0.770 57.285 56.400 0.190 0.000 0.814 175 E CB 0.138 29.942 29.700 0.175 0.000 0.762 175 E HN 0.006 nan 8.360 nan 0.000 0.460 176 K N 0.372 120.842 120.400 0.117 0.000 2.155 176 K HA 0.004 4.324 4.320 0.000 0.000 0.203 176 K C 2.022 178.686 176.600 0.106 0.000 1.052 176 K CA 0.337 56.668 56.287 0.075 0.000 0.948 176 K CB -0.358 32.132 32.500 -0.017 0.000 0.728 176 K HN 0.128 nan 8.250 nan 0.000 0.448 177 L N 1.275 122.550 121.223 0.087 0.000 1.994 177 L HA -0.141 4.199 4.340 0.000 0.000 0.208 177 L C 2.114 179.092 176.870 0.180 0.000 1.071 177 L CA 1.426 56.333 54.840 0.112 0.000 0.745 177 L CB -0.838 41.253 42.059 0.054 0.000 0.892 177 L HN 0.069 nan 8.230 nan 0.000 0.431 178 L N -0.445 120.896 121.223 0.197 0.000 2.046 178 L HA -0.242 4.098 4.340 0.000 0.000 0.208 178 L C 2.562 179.696 176.870 0.440 0.000 1.077 178 L CA 1.997 56.989 54.840 0.254 0.000 0.747 178 L CB -0.890 41.326 42.059 0.262 0.000 0.896 178 L HN 0.548 nan 8.230 nan 0.000 0.432 179 Q N -1.997 118.078 119.800 0.458 0.000 2.084 179 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 179 Q C 2.250 178.369 176.000 0.198 0.000 0.978 179 Q CA 2.065 57.996 55.803 0.214 0.000 0.844 179 Q CB -0.370 28.366 28.738 -0.003 0.000 0.898 179 Q HN 0.644 nan 8.270 nan 0.000 0.426 180 Y N 0.883 121.222 120.300 0.064 0.000 2.145 180 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 180 Y C 1.770 177.707 175.900 0.062 0.000 1.145 180 Y CA 1.519 59.639 58.100 0.033 0.000 1.148 180 Y CB -0.408 38.054 38.460 0.003 0.000 0.981 180 Y HN 0.090 nan 8.280 nan 0.000 0.507 181 L N -1.301 119.894 121.223 -0.047 0.000 2.042 181 L HA -0.305 4.035 4.340 0.000 0.000 0.210 181 L C 2.252 179.096 176.870 -0.043 0.000 1.076 181 L CA 1.806 56.568 54.840 -0.130 0.000 0.749 181 L CB -0.923 41.050 42.059 -0.143 0.000 0.893 181 L HN 0.265 nan 8.230 nan 0.000 0.432 182 Y N 0.070 120.366 120.300 -0.006 0.000 2.293 182 Y HA -0.249 4.301 4.550 0.000 0.000 0.291 182 Y C 3.024 178.852 175.900 -0.120 0.000 1.137 182 Y CA 1.296 59.364 58.100 -0.053 0.000 1.202 182 Y CB -0.083 38.368 38.460 -0.016 0.000 0.990 182 Y HN 0.303 nan 8.280 nan 0.000 0.537 183 S N -0.404 115.310 115.700 0.023 0.000 2.481 183 S HA -0.097 4.373 4.470 0.000 0.000 0.231 183 S C 1.476 176.000 174.600 -0.127 0.000 0.996 183 S CA 0.922 59.089 58.200 -0.057 0.000 0.942 183 S CB -0.557 62.622 63.200 -0.034 0.000 0.768 183 S HN 0.498 nan 8.310 nan 0.000 0.520 184 L N -0.452 120.671 121.223 -0.167 0.000 2.515 184 L HA 0.355 4.695 4.340 0.000 0.000 0.223 184 L C 0.956 177.699 176.870 -0.213 0.000 1.079 184 L CA -0.244 54.500 54.840 -0.160 0.000 0.857 184 L CB -0.278 41.690 42.059 -0.153 0.000 1.050 184 L HN 0.103 nan 8.230 nan 0.000 0.476 185 K N 1.822 122.022 120.400 -0.333 0.000 2.489 185 K HA 0.019 4.339 4.320 0.000 0.000 0.278 185 K C -0.245 176.069 176.600 -0.475 0.000 1.000 185 K CA 0.636 56.472 56.287 -0.752 0.000 1.012 185 K CB 0.397 32.514 32.500 -0.637 0.000 0.903 185 K HN -0.053 nan 8.250 nan 0.000 0.485 186 Q N 4.345 123.824 119.800 -0.535 0.000 2.297 186 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 186 Q C -1.845 173.990 176.000 -0.275 0.000 1.045 186 Q CA -2.167 53.432 55.803 -0.340 0.000 0.861 186 Q CB 0.967 29.504 28.738 -0.335 0.000 1.344 186 Q HN 0.412 nan 8.270 nan 0.000 0.452 187 P HA -0.164 nan 4.420 nan 0.000 0.216 187 P C 0.526 177.770 177.300 -0.093 0.000 1.150 187 P CA 1.432 64.463 63.100 -0.115 0.000 0.837 187 P CB 0.243 31.895 31.700 -0.080 0.000 0.786 188 D N -1.844 118.497 120.400 -0.097 0.000 2.363 188 D HA 0.030 4.670 4.640 0.000 0.000 0.226 188 D C 1.454 177.742 176.300 -0.020 0.000 1.020 188 D CA 0.957 54.948 54.000 -0.016 0.000 0.892 188 D CB -0.802 40.036 40.800 0.064 0.000 0.900 188 D HN 0.269 nan 8.370 nan 0.000 0.531 189 G N -0.291 108.409 108.800 -0.167 0.000 2.238 189 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 189 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 189 G C 0.499 175.196 174.900 -0.338 0.000 0.996 189 G CA 0.308 45.318 45.100 -0.149 0.000 0.632 189 G HN 0.780 nan 8.290 nan 0.000 0.503 190 S N -0.308 114.972 115.700 -0.699 0.000 2.661 190 S HA 0.832 5.302 4.470 0.000 0.000 0.265 190 S C -0.326 173.890 174.600 -0.640 0.000 1.225 190 S CA -0.397 57.245 58.200 -0.930 0.000 0.986 190 S CB 1.444 63.596 63.200 -1.748 0.000 1.008 190 S HN 0.552 nan 8.310 nan 0.000 0.565 191 F N -0.638 119.037 119.950 -0.457 0.000 2.576 191 F HA 0.529 5.056 4.527 0.000 0.000 0.313 191 F C -0.087 175.546 175.800 -0.279 0.000 1.078 191 F CA -1.021 56.800 58.000 -0.297 0.000 0.921 191 F CB 1.499 40.378 39.000 -0.202 0.000 1.232 191 F HN 0.439 nan 8.300 nan 0.000 0.459 192 L N 3.092 124.272 121.223 -0.072 0.000 2.456 192 L HA 0.194 4.534 4.340 0.000 0.000 0.257 192 L C 1.242 178.052 176.870 -0.100 0.000 1.162 192 L CA -0.671 54.093 54.840 -0.127 0.000 0.808 192 L CB 0.545 42.494 42.059 -0.182 0.000 1.136 192 L HN 0.670 nan 8.230 nan 0.000 0.466 193 M N 0.089 119.611 119.600 -0.129 0.000 2.288 193 M HA 0.007 4.487 4.480 0.000 0.000 0.266 193 M C 0.334 176.496 176.300 -0.230 0.000 1.072 193 M CA 1.208 56.413 55.300 -0.158 0.000 1.132 193 M CB -0.937 31.592 32.600 -0.118 0.000 1.386 193 M HN 0.773 nan 8.290 nan 0.000 0.432 194 H N -4.664 114.278 119.070 -0.213 0.000 2.967 194 H HA 0.488 5.044 4.556 0.000 0.000 0.318 194 H C -0.960 174.372 175.328 0.006 0.000 1.375 194 H CA -1.208 54.813 56.048 -0.046 0.000 1.132 194 H CB 0.549 30.312 29.762 0.002 0.000 1.848 194 H HN -0.246 nan 8.280 nan 0.000 0.524 195 V N 1.648 121.607 119.914 0.075 0.000 2.557 195 V HA 0.267 4.387 4.120 0.000 0.000 0.301 195 V C 1.579 177.629 176.094 -0.073 0.000 1.026 195 V CA 1.674 63.967 62.300 -0.012 0.000 1.137 195 V CB 0.199 32.060 31.823 0.063 0.000 0.917 195 V HN 1.396 nan 8.190 nan 0.000 0.484 196 G N 3.416 112.135 108.800 -0.135 0.000 2.148 196 G HA2 -0.146 3.814 3.960 0.000 0.000 0.254 196 G HA3 -0.146 3.814 3.960 0.000 0.000 0.254 196 G C 0.452 175.219 174.900 -0.222 0.000 0.981 196 G CA 0.214 45.256 45.100 -0.097 0.000 0.670 196 G HN 1.344 nan 8.290 nan 0.000 0.528 197 G N -0.742 107.725 108.800 -0.556 0.000 2.795 197 G HA2 0.712 4.672 3.960 0.000 0.000 0.267 197 G HA3 0.712 4.672 3.960 0.000 0.000 0.267 197 G C 0.091 174.847 174.900 -0.240 0.000 1.362 197 G CA 0.209 44.942 45.100 -0.611 0.000 1.048 197 G HN 0.642 nan 8.290 nan 0.000 0.547 198 E N -0.823 119.314 120.200 -0.104 0.000 2.314 198 E HA 0.459 4.809 4.350 0.000 0.000 0.262 198 E C -1.057 175.522 176.600 -0.035 0.000 1.093 198 E CA -0.534 55.851 56.400 -0.024 0.000 0.908 198 E CB 1.632 31.367 29.700 0.058 0.000 1.091 198 E HN 0.113 nan 8.360 nan 0.000 0.425 199 V N 1.817 121.719 119.914 -0.019 0.000 2.495 199 V HA 0.416 4.536 4.120 0.000 0.000 0.298 199 V C -0.728 175.397 176.094 0.052 0.000 1.031 199 V CA -0.389 61.888 62.300 -0.039 0.000 0.871 199 V CB 1.222 32.976 31.823 -0.115 0.000 0.988 199 V HN 0.938 nan 8.190 nan 0.000 0.432 200 D N 2.202 122.656 120.400 0.089 0.000 2.671 200 D HA 0.274 4.914 4.640 0.000 0.000 0.273 200 D C 0.363 176.833 176.300 0.283 0.000 1.264 200 D CA -0.649 53.467 54.000 0.193 0.000 0.788 200 D CB 1.502 42.331 40.800 0.050 0.000 1.324 200 D HN 0.092 nan 8.370 nan 0.000 0.424 201 V N 0.134 120.248 119.914 0.333 0.000 2.660 201 V HA -0.243 3.877 4.120 0.000 0.000 0.257 201 V C 2.274 178.549 176.094 0.302 0.000 1.088 201 V CA 1.870 64.400 62.300 0.382 0.000 1.106 201 V CB -1.104 30.862 31.823 0.239 0.000 0.686 201 V HN 0.518 nan 8.190 nan 0.000 0.481 202 R N 1.259 121.944 120.500 0.308 0.000 2.105 202 R HA -0.157 4.183 4.340 0.000 0.000 0.239 202 R C 2.687 179.109 176.300 0.204 0.000 1.135 202 R CA 1.740 58.000 56.100 0.266 0.000 0.967 202 R CB -0.603 29.857 30.300 0.266 0.000 0.861 202 R HN 0.747 nan 8.270 nan 0.000 0.442 203 S N 0.695 116.486 115.700 0.151 0.000 2.382 203 S HA -0.097 4.373 4.470 0.000 0.000 0.228 203 S C 2.241 176.818 174.600 -0.039 0.000 1.027 203 S CA 0.941 59.173 58.200 0.054 0.000 0.991 203 S CB -0.174 63.055 63.200 0.048 0.000 0.823 203 S HN 0.366 nan 8.310 nan 0.000 0.469 204 A N 0.900 123.762 122.820 0.070 0.000 1.902 204 A HA -0.021 4.299 4.320 0.000 0.000 0.217 204 A C 2.110 179.693 177.584 -0.002 0.000 1.181 204 A CA 1.574 53.651 52.037 0.067 0.000 0.623 204 A CB -1.257 17.884 19.000 0.234 0.000 0.818 204 A HN 0.692 nan 8.150 nan 0.000 0.443 205 Y N 0.145 120.413 120.300 -0.054 0.000 2.163 205 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 205 Y C 2.528 178.379 175.900 -0.082 0.000 1.136 205 Y CA 1.266 59.314 58.100 -0.087 0.000 1.147 205 Y CB -0.908 37.516 38.460 -0.060 0.000 0.987 205 Y HN 0.362 nan 8.280 nan 0.000 0.509 206 C N 0.581 119.748 119.300 -0.222 0.000 2.413 206 C HA -0.135 4.325 4.460 0.000 0.000 0.276 206 C C 3.065 177.961 174.990 -0.158 0.000 1.248 206 C CA 1.281 60.158 59.018 -0.235 0.000 1.742 206 C CB -1.791 25.932 27.740 -0.028 0.000 2.017 206 C HN 0.737 nan 8.230 nan 0.000 0.481 207 A N 0.379 123.065 122.820 -0.223 0.000 1.872 207 A HA 0.164 4.484 4.320 0.000 0.000 0.214 207 A C 2.369 179.923 177.584 -0.051 0.000 1.187 207 A CA 1.831 53.721 52.037 -0.244 0.000 0.614 207 A CB -0.976 17.572 19.000 -0.754 0.000 0.826 207 A HN 0.547 nan 8.150 nan 0.000 0.442 208 A N -0.854 121.845 122.820 -0.202 0.000 1.972 208 A HA -0.075 4.245 4.320 0.000 0.000 0.219 208 A C 2.436 179.939 177.584 -0.135 0.000 1.169 208 A CA 2.118 53.934 52.037 -0.368 0.000 0.635 208 A CB -0.795 17.877 19.000 -0.547 0.000 0.810 208 A HN 0.525 nan 8.150 nan 0.000 0.446 209 S N -0.347 115.271 115.700 -0.136 0.000 2.338 209 S HA -0.141 4.329 4.470 0.000 0.000 0.218 209 S C 2.092 176.739 174.600 0.078 0.000 1.032 209 S CA 2.024 60.253 58.200 0.049 0.000 0.999 209 S CB -0.765 62.404 63.200 -0.052 0.000 0.905 209 S HN 0.963 nan 8.310 nan 0.000 0.439 210 V N 0.535 120.449 119.914 0.000 0.000 2.515 210 V HA 0.122 4.242 4.120 0.000 0.000 0.250 210 V C 2.431 178.487 176.094 -0.064 0.000 1.058 210 V CA 1.662 63.932 62.300 -0.051 0.000 1.064 210 V CB -1.567 30.241 31.823 -0.025 0.000 0.675 210 V HN 0.501 nan 8.190 nan 0.000 0.461 211 A N 1.631 124.455 122.820 0.006 0.000 1.897 211 A HA -0.078 4.242 4.320 0.000 0.000 0.215 211 A C 2.562 180.159 177.584 0.021 0.000 1.181 211 A CA 2.176 54.235 52.037 0.037 0.000 0.620 211 A CB -0.880 18.238 19.000 0.197 0.000 0.821 211 A HN 0.865 nan 8.150 nan 0.000 0.443 212 S N 0.181 115.907 115.700 0.043 0.000 2.357 212 S HA -0.058 4.412 4.470 0.000 0.000 0.221 212 S C 1.923 176.505 174.600 -0.030 0.000 1.031 212 S CA 1.289 59.517 58.200 0.048 0.000 0.982 212 S CB -0.812 62.463 63.200 0.124 0.000 0.853 212 S HN 0.398 nan 8.310 nan 0.000 0.458 213 L N 1.980 123.138 121.223 -0.108 0.000 2.042 213 L HA -0.100 4.240 4.340 0.000 0.000 0.210 213 L C 3.057 179.743 176.870 -0.307 0.000 1.076 213 L CA 1.771 56.468 54.840 -0.238 0.000 0.749 213 L CB -1.093 40.771 42.059 -0.325 0.000 0.893 213 L HN 0.632 nan 8.230 nan 0.000 0.432 214 T N -4.277 110.003 114.554 -0.456 0.000 3.100 214 T HA -0.001 4.349 4.350 0.000 0.000 0.253 214 T C 0.913 175.429 174.700 -0.306 0.000 1.118 214 T CA 0.367 61.986 62.100 -0.801 0.000 1.058 214 T CB -0.253 68.179 68.868 -0.725 0.000 0.953 214 T HN 0.357 nan 8.240 nan 0.000 0.515 215 N N 1.064 119.690 118.700 -0.123 0.000 2.746 215 N HA -0.159 4.581 4.740 0.000 0.000 0.250 215 N C 0.177 175.663 175.510 -0.038 0.000 1.055 215 N CA 0.864 53.896 53.050 -0.030 0.000 0.699 215 N CB -1.955 36.547 38.487 0.026 0.000 0.919 215 N HN 0.904 nan 8.380 nan 0.000 0.548 216 I N -2.653 117.890 120.570 -0.047 0.000 3.833 216 I HA 0.385 4.555 4.170 0.000 0.000 0.328 216 I C 0.009 176.102 176.117 -0.039 0.000 1.554 216 I CA -0.617 60.651 61.300 -0.055 0.000 1.116 216 I CB 0.130 38.093 38.000 -0.061 0.000 1.182 216 I HN 0.031 nan 8.210 nan 0.000 0.459 217 I N 3.845 124.422 120.570 0.012 0.000 2.421 217 I HA 0.113 4.283 4.170 0.000 0.000 0.291 217 I C 1.009 177.139 176.117 0.022 0.000 1.089 217 I CA 0.040 61.372 61.300 0.054 0.000 1.354 217 I CB 0.844 38.945 38.000 0.167 0.000 1.413 217 I HN 0.357 nan 8.210 nan 0.000 0.513 218 T N 3.286 117.834 114.554 -0.011 0.000 2.847 218 T HA 0.296 4.646 4.350 0.000 0.000 0.279 218 T C -1.685 173.045 174.700 0.050 0.000 0.984 218 T CA -1.693 60.419 62.100 0.020 0.000 0.988 218 T CB 1.218 70.128 68.868 0.070 0.000 1.040 218 T HN 0.285 nan 8.240 nan 0.000 0.528 219 P HA -0.054 nan 4.420 nan 0.000 0.219 219 P C 0.938 178.283 177.300 0.076 0.000 1.146 219 P CA 1.047 64.186 63.100 0.065 0.000 0.808 219 P CB 0.037 31.767 31.700 0.050 0.000 0.779 220 D N -1.969 118.480 120.400 0.083 0.000 2.433 220 D HA 0.009 4.649 4.640 0.000 0.000 0.211 220 D C 1.680 178.000 176.300 0.034 0.000 1.114 220 D CA -0.173 53.876 54.000 0.081 0.000 0.837 220 D CB -0.731 40.129 40.800 0.099 0.000 0.984 220 D HN 0.012 nan 8.370 nan 0.000 0.505 221 L N 0.308 121.486 121.223 -0.074 0.000 2.013 221 L HA -0.065 4.275 4.340 0.000 0.000 0.212 221 L C 1.047 177.616 176.870 -0.502 0.000 1.073 221 L CA 1.780 56.349 54.840 -0.452 0.000 0.753 221 L CB -0.713 40.934 42.059 -0.686 0.000 0.890 221 L HN -0.034 nan 8.230 nan 0.000 0.432 222 F N -0.879 119.113 119.950 0.070 0.000 2.750 222 F HA 0.287 4.814 4.527 0.000 0.000 0.297 222 F C 0.705 176.547 175.800 0.069 0.000 1.138 222 F CA -0.753 57.316 58.000 0.116 0.000 1.346 222 F CB -0.089 38.983 39.000 0.119 0.000 0.965 222 F HN -0.034 nan 8.300 nan 0.000 0.514 223 E N 0.606 120.880 120.200 0.124 0.000 2.417 223 E HA 0.322 4.672 4.350 0.000 0.000 0.261 223 E C 1.196 177.841 176.600 0.076 0.000 1.000 223 E CA 0.923 57.378 56.400 0.091 0.000 0.919 223 E CB 0.472 30.200 29.700 0.047 0.000 0.955 223 E HN 0.487 nan 8.360 nan 0.000 0.455 224 G N 3.246 112.105 108.800 0.097 0.000 2.205 224 G HA2 -0.362 3.598 3.960 0.000 0.000 0.261 224 G HA3 -0.362 3.598 3.960 0.000 0.000 0.261 224 G C 1.265 176.262 174.900 0.161 0.000 0.980 224 G CA 0.751 45.911 45.100 0.100 0.000 0.632 224 G HN 0.593 nan 8.290 nan 0.000 0.533 225 T N 0.906 115.583 114.554 0.205 0.000 2.777 225 T HA 0.181 4.531 4.350 0.000 0.000 0.266 225 T C 2.764 177.627 174.700 0.272 0.000 1.040 225 T CA 2.291 64.566 62.100 0.293 0.000 1.141 225 T CB -0.382 68.758 68.868 0.453 0.000 0.868 225 T HN 1.175 nan 8.240 nan 0.000 0.444 226 A N 1.469 124.399 122.820 0.184 0.000 1.933 226 A HA -0.100 4.220 4.320 0.000 0.000 0.218 226 A C 2.202 179.850 177.584 0.107 0.000 1.175 226 A CA 1.511 53.620 52.037 0.119 0.000 0.628 226 A CB -0.432 18.613 19.000 0.075 0.000 0.814 226 A HN 0.408 nan 8.150 nan 0.000 0.444 227 E N -1.479 118.794 120.200 0.122 0.000 2.107 227 E HA -0.147 4.203 4.350 0.000 0.000 0.191 227 E C 1.546 178.202 176.600 0.094 0.000 0.982 227 E CA 1.063 57.515 56.400 0.086 0.000 0.809 227 E CB -0.352 29.398 29.700 0.082 0.000 0.756 227 E HN 0.837 nan 8.360 nan 0.000 0.459 228 W N 0.871 122.177 121.300 0.010 0.000 2.381 228 W HA -0.077 4.583 4.660 0.000 0.000 0.301 228 W C 1.634 178.149 176.519 -0.008 0.000 1.205 228 W CA 1.361 58.707 57.345 0.001 0.000 1.285 228 W CB -0.114 29.354 29.460 0.013 0.000 1.133 228 W HN -0.022 nan 8.180 nan 0.000 0.521 229 I N 0.673 121.335 120.570 0.153 0.000 2.226 229 I HA -0.293 3.877 4.170 0.000 0.000 0.245 229 I C 2.608 178.616 176.117 -0.181 0.000 1.100 229 I CA 1.385 62.672 61.300 -0.021 0.000 1.374 229 I CB -1.089 36.980 38.000 0.116 0.000 1.057 229 I HN 0.063 nan 8.210 nan 0.000 0.413 230 A N 0.871 123.624 122.820 -0.111 0.000 1.978 230 A HA -0.216 4.104 4.320 0.000 0.000 0.220 230 A C 2.339 179.807 177.584 -0.193 0.000 1.170 230 A CA 1.537 53.499 52.037 -0.124 0.000 0.636 230 A CB -0.600 18.361 19.000 -0.066 0.000 0.810 230 A HN 0.360 nan 8.150 nan 0.000 0.448 231 R N -1.313 119.022 120.500 -0.275 0.000 2.235 231 R HA -0.047 4.293 4.340 0.000 0.000 0.213 231 R C 1.632 177.703 176.300 -0.383 0.000 1.059 231 R CA 1.053 56.965 56.100 -0.315 0.000 0.997 231 R CB -0.512 29.562 30.300 -0.375 0.000 0.884 231 R HN 0.604 nan 8.270 nan 0.000 0.462 232 C N 0.392 119.411 119.300 -0.468 0.000 2.500 232 C HA 0.014 4.474 4.460 0.000 0.000 0.273 232 C C 1.253 176.050 174.990 -0.321 0.000 1.428 232 C CA -0.300 58.455 59.018 -0.438 0.000 1.766 232 C CB -0.825 26.617 27.740 -0.496 0.000 1.817 232 C HN 0.441 nan 8.230 nan 0.000 0.543 233 Q N 2.662 122.297 119.800 -0.274 0.000 2.296 233 Q HA 0.172 4.512 4.340 0.000 0.000 0.262 233 Q C 0.087 175.949 176.000 -0.231 0.000 0.981 233 Q CA 0.096 55.741 55.803 -0.263 0.000 0.905 233 Q CB 0.565 29.179 28.738 -0.207 0.000 1.186 233 Q HN 0.693 nan 8.270 nan 0.000 0.399 234 N N 3.524 122.051 118.700 -0.290 0.000 2.725 234 N HA 0.128 4.868 4.740 0.000 0.000 0.312 234 N C 0.894 176.273 175.510 -0.218 0.000 1.295 234 N CA -0.599 52.318 53.050 -0.223 0.000 0.914 234 N CB -0.352 37.968 38.487 -0.278 0.000 1.177 234 N HN 0.838 nan 8.380 nan 0.000 0.601 235 W N -0.468 120.779 121.300 -0.088 0.000 2.359 235 W HA -0.071 4.589 4.660 0.000 0.000 0.275 235 W C 0.439 176.940 176.519 -0.031 0.000 1.217 235 W CA 0.954 58.269 57.345 -0.050 0.000 1.196 235 W CB -0.933 28.509 29.460 -0.030 0.000 1.129 235 W HN 0.581 nan 8.180 nan 0.000 0.566 236 E N 0.195 119.885 120.200 -0.849 0.000 2.285 236 E HA 0.131 4.481 4.350 0.000 0.000 0.194 236 E C 2.122 178.554 176.600 -0.279 0.000 0.997 236 E CA 0.903 56.915 56.400 -0.645 0.000 0.845 236 E CB -0.357 28.812 29.700 -0.885 0.000 0.782 236 E HN 0.429 nan 8.360 nan 0.000 0.491 237 G N 0.734 109.324 108.800 -0.349 0.000 2.259 237 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 237 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 237 G C 0.583 175.224 174.900 -0.433 0.000 1.001 237 G CA -0.218 44.756 45.100 -0.211 0.000 0.627 237 G HN 0.528 nan 8.290 nan 0.000 0.501 238 G N -0.434 107.720 108.800 -1.077 0.000 2.525 238 G HA2 0.649 4.609 3.960 0.000 0.000 0.287 238 G HA3 0.649 4.609 3.960 0.000 0.000 0.287 238 G C -0.262 174.108 174.900 -0.883 0.000 1.350 238 G CA -0.537 43.639 45.100 -1.539 0.000 1.039 238 G HN 0.682 nan 8.290 nan 0.000 0.513 239 I N 0.029 120.158 120.570 -0.734 0.000 2.509 239 I HA 0.473 4.643 4.170 0.000 0.000 0.293 239 I C 0.730 176.672 176.117 -0.292 0.000 1.020 239 I CA -0.738 60.314 61.300 -0.413 0.000 1.088 239 I CB 2.179 40.019 38.000 -0.267 0.000 1.267 239 I HN 0.596 nan 8.210 nan 0.000 0.430 240 G N 2.530 111.164 108.800 -0.276 0.000 2.511 240 G HA2 0.435 4.395 3.960 0.000 0.000 0.316 240 G HA3 0.435 4.395 3.960 0.000 0.000 0.316 240 G C 0.885 175.532 174.900 -0.421 0.000 1.210 240 G CA -0.168 44.788 45.100 -0.241 0.000 0.969 240 G HN 0.785 nan 8.290 nan 0.000 0.492 241 G N -1.385 106.935 108.800 -0.800 0.000 2.422 241 G HA2 0.211 4.171 3.960 0.000 0.000 0.218 241 G HA3 0.211 4.171 3.960 0.000 0.000 0.218 241 G C 0.658 175.294 174.900 -0.441 0.000 1.146 241 G CA 1.902 46.262 45.100 -1.234 0.000 0.769 241 G HN 1.492 nan 8.290 nan 0.000 0.547 242 V N -4.698 115.034 119.914 -0.302 0.000 3.159 242 V HA 0.660 4.780 4.120 0.000 0.000 0.308 242 V C -3.036 172.902 176.094 -0.259 0.000 1.190 242 V CA -3.052 59.149 62.300 -0.165 0.000 1.037 242 V CB 1.803 33.633 31.823 0.011 0.000 1.060 242 V HN -0.130 nan 8.190 nan 0.000 0.437 243 P HA 0.379 nan 4.420 nan 0.000 0.262 243 P C 0.951 178.166 177.300 -0.141 0.000 1.182 243 P CA 2.039 64.977 63.100 -0.271 0.000 0.761 243 P CB 0.678 32.205 31.700 -0.288 0.000 0.795 244 G N 1.888 110.621 108.800 -0.111 0.000 2.259 244 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 244 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 244 G C 0.185 175.075 174.900 -0.018 0.000 1.001 244 G CA -0.476 44.600 45.100 -0.040 0.000 0.627 244 G HN 0.387 nan 8.290 nan 0.000 0.501 245 M N 1.471 121.028 119.600 -0.072 0.000 2.247 245 M HA 0.396 4.876 4.480 0.000 0.000 0.326 245 M C 0.741 177.003 176.300 -0.062 0.000 1.134 245 M CA -0.772 54.493 55.300 -0.058 0.000 1.136 245 M CB 0.811 33.346 32.600 -0.108 0.000 1.454 245 M HN 0.404 nan 8.290 nan 0.000 0.467 246 E N 1.143 121.341 120.200 -0.004 0.000 2.442 246 E HA 0.242 4.592 4.350 0.000 0.000 0.262 246 E C -0.662 175.893 176.600 -0.075 0.000 1.004 246 E CA -0.345 56.048 56.400 -0.011 0.000 0.928 246 E CB 0.736 30.485 29.700 0.082 0.000 0.937 246 E HN 0.698 nan 8.360 nan 0.000 0.446 247 A N 4.960 127.649 122.820 -0.218 0.000 2.488 247 A HA 0.107 4.427 4.320 0.000 0.000 0.249 247 A C -0.471 177.108 177.584 -0.010 0.000 1.083 247 A CA 0.051 51.870 52.037 -0.363 0.000 0.768 247 A CB 0.322 18.769 19.000 -0.922 0.000 1.017 247 A HN 0.713 nan 8.150 nan 0.000 0.496 248 H N 1.366 120.400 119.070 -0.060 0.000 2.851 248 H HA 0.417 4.973 4.556 0.000 0.000 0.372 248 H C 1.183 176.611 175.328 0.167 0.000 1.158 248 H CA 0.169 56.300 56.048 0.139 0.000 1.159 248 H CB 1.986 31.849 29.762 0.169 0.000 1.757 248 H HN 0.651 nan 8.280 nan 0.000 0.546 249 G N 1.595 110.388 108.800 -0.012 0.000 2.418 249 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 249 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 249 G C 1.483 176.491 174.900 0.180 0.000 1.158 249 G CA 0.770 45.952 45.100 0.137 0.000 0.771 249 G HN 0.655 nan 8.290 nan 0.000 0.545 250 G N -0.140 108.737 108.800 0.128 0.000 2.402 250 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 250 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 250 G C 1.606 176.295 174.900 -0.353 0.000 1.162 250 G CA 0.802 45.606 45.100 -0.493 0.000 0.777 250 G HN 0.516 nan 8.290 nan 0.000 0.539 251 Y N 0.879 121.159 120.300 -0.034 0.000 2.263 251 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 251 Y C 3.311 179.168 175.900 -0.071 0.000 1.130 251 Y CA 1.205 59.266 58.100 -0.065 0.000 1.179 251 Y CB -0.183 38.239 38.460 -0.062 0.000 0.998 251 Y HN 0.109 nan 8.280 nan 0.000 0.532 252 T N 0.462 115.071 114.554 0.092 0.000 2.821 252 T HA -0.208 4.142 4.350 0.000 0.000 0.267 252 T C 1.545 176.245 174.700 0.000 0.000 1.046 252 T CA 1.357 63.450 62.100 -0.011 0.000 1.139 252 T CB -0.607 68.237 68.868 -0.040 0.000 0.871 252 T HN 0.346 nan 8.240 nan 0.000 0.454 253 F N 1.535 121.463 119.950 -0.037 0.000 2.102 253 F HA -0.142 4.385 4.527 0.000 0.000 0.298 253 F C 2.393 178.081 175.800 -0.185 0.000 1.105 253 F CA 0.669 58.630 58.000 -0.064 0.000 1.239 253 F CB -0.795 38.270 39.000 0.108 0.000 0.991 253 F HN 0.141 nan 8.300 nan 0.000 0.474 254 C N 0.927 120.078 119.300 -0.248 0.000 2.413 254 C HA -0.113 4.347 4.460 0.000 0.000 0.276 254 C C 3.098 177.959 174.990 -0.215 0.000 1.248 254 C CA 1.282 60.080 59.018 -0.367 0.000 1.742 254 C CB -1.964 25.753 27.740 -0.038 0.000 2.017 254 C HN 0.743 nan 8.230 nan 0.000 0.481 255 G N 0.015 108.746 108.800 -0.114 0.000 2.414 255 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 255 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 255 G C 1.502 176.322 174.900 -0.133 0.000 1.188 255 G CA 0.899 45.956 45.100 -0.072 0.000 0.783 255 G HN 0.436 nan 8.290 nan 0.000 0.537 256 L N 1.406 122.510 121.223 -0.198 0.000 2.056 256 L HA 0.194 4.534 4.340 0.000 0.000 0.207 256 L C 3.049 179.764 176.870 -0.259 0.000 1.078 256 L CA 2.123 56.844 54.840 -0.198 0.000 0.749 256 L CB -0.727 41.225 42.059 -0.178 0.000 0.901 256 L HN 0.237 nan 8.230 nan 0.000 0.433 257 A N -0.662 121.872 122.820 -0.477 0.000 1.972 257 A HA -0.073 4.247 4.320 0.000 0.000 0.219 257 A C 2.418 179.902 177.584 -0.167 0.000 1.169 257 A CA 1.654 53.422 52.037 -0.450 0.000 0.635 257 A CB -1.016 17.419 19.000 -0.942 0.000 0.810 257 A HN 0.563 nan 8.150 nan 0.000 0.446 258 A N -0.243 122.519 122.820 -0.095 0.000 1.898 258 A HA 0.030 4.350 4.320 0.000 0.000 0.216 258 A C 2.138 179.666 177.584 -0.093 0.000 1.181 258 A CA 1.319 53.336 52.037 -0.035 0.000 0.620 258 A CB -0.539 18.470 19.000 0.015 0.000 0.819 258 A HN 0.456 nan 8.150 nan 0.000 0.442 259 L N -0.516 120.659 121.223 -0.079 0.000 2.046 259 L HA -0.162 4.178 4.340 0.000 0.000 0.208 259 L C 2.526 179.362 176.870 -0.057 0.000 1.077 259 L CA 1.027 55.831 54.840 -0.060 0.000 0.747 259 L CB -0.568 41.462 42.059 -0.049 0.000 0.896 259 L HN 0.242 nan 8.230 nan 0.000 0.432 260 V N 0.278 120.151 119.914 -0.068 0.000 2.343 260 V HA -0.304 3.816 4.120 0.000 0.000 0.247 260 V C 2.318 178.392 176.094 -0.033 0.000 1.051 260 V CA 1.845 64.121 62.300 -0.041 0.000 1.036 260 V CB -0.289 31.505 31.823 -0.049 0.000 0.654 260 V HN 0.328 nan 8.190 nan 0.000 0.451 261 I N -0.464 120.065 120.570 -0.069 0.000 2.226 261 I HA -0.237 3.933 4.170 0.000 0.000 0.245 261 I C 2.019 178.095 176.117 -0.069 0.000 1.100 261 I CA 1.595 62.855 61.300 -0.067 0.000 1.374 261 I CB -0.223 37.704 38.000 -0.123 0.000 1.057 261 I HN 0.263 nan 8.210 nan 0.000 0.413 262 L N 0.362 121.524 121.223 -0.102 0.000 2.599 262 L HA 0.029 4.370 4.340 0.000 0.000 0.230 262 L C 0.549 177.409 176.870 -0.017 0.000 1.141 262 L CA 0.253 55.044 54.840 -0.080 0.000 0.877 262 L CB -0.305 41.690 42.059 -0.107 0.000 1.009 262 L HN 0.214 nan 8.230 nan 0.000 0.447 263 K N 0.180 120.575 120.400 -0.009 0.000 3.117 263 K HA -0.164 4.156 4.320 0.000 0.000 0.269 263 K C -0.013 176.594 176.600 0.012 0.000 1.098 263 K CA 0.312 56.606 56.287 0.012 0.000 0.785 263 K CB -0.995 31.521 32.500 0.026 0.000 1.242 263 K HN 0.148 nan 8.250 nan 0.000 0.491 264 K N 0.174 120.576 120.400 0.002 0.000 2.592 264 K HA 0.086 4.406 4.320 0.000 0.000 0.203 264 K C 0.618 177.217 176.600 -0.001 0.000 1.070 264 K CA 0.054 56.345 56.287 0.007 0.000 1.062 264 K CB 0.739 33.247 32.500 0.013 0.000 0.814 264 K HN 0.215 nan 8.250 nan 0.000 0.502 265 E N 0.549 120.745 120.200 -0.005 0.000 2.171 265 E HA -0.185 4.165 4.350 0.000 0.000 0.197 265 E C 1.469 178.065 176.600 -0.007 0.000 0.997 265 E CA 1.267 57.660 56.400 -0.012 0.000 0.810 265 E CB -0.111 29.586 29.700 -0.005 0.000 0.738 265 E HN 0.086 nan 8.360 nan 0.000 0.467 266 R N 0.248 120.749 120.500 0.002 0.000 2.293 266 R HA 0.040 4.380 4.340 0.000 0.000 0.219 266 R C 1.798 178.096 176.300 -0.002 0.000 1.091 266 R CA 0.802 56.903 56.100 0.003 0.000 1.004 266 R CB -0.116 30.188 30.300 0.008 0.000 0.865 266 R HN 0.032 nan 8.270 nan 0.000 0.469 267 S N -0.046 115.651 115.700 -0.005 0.000 2.507 267 S HA 0.036 4.506 4.470 0.000 0.000 0.235 267 S C 0.555 175.141 174.600 -0.024 0.000 0.988 267 S CA 0.564 58.759 58.200 -0.009 0.000 0.944 267 S CB -0.014 63.184 63.200 -0.003 0.000 0.762 267 S HN 0.168 nan 8.310 nan 0.000 0.526 268 L N 1.583 122.789 121.223 -0.028 0.000 2.334 268 L HA 0.424 4.764 4.340 0.000 0.000 0.270 268 L C 0.314 177.167 176.870 -0.027 0.000 1.018 268 L CA -0.893 53.922 54.840 -0.042 0.000 0.811 268 L CB 0.563 42.591 42.059 -0.052 0.000 1.271 268 L HN -0.028 nan 8.230 nan 0.000 0.443 269 N N 1.850 120.531 118.700 -0.032 0.000 2.555 269 N HA 0.144 4.884 4.740 0.000 0.000 0.244 269 N C 0.679 176.186 175.510 -0.006 0.000 1.114 269 N CA 0.064 53.105 53.050 -0.014 0.000 0.963 269 N CB 0.600 39.078 38.487 -0.014 0.000 1.276 269 N HN 0.589 nan 8.380 nan 0.000 0.510 270 L N 1.991 123.216 121.223 0.004 0.000 2.191 270 L HA -0.147 4.193 4.340 0.000 0.000 0.212 270 L C 2.031 178.922 176.870 0.036 0.000 1.103 270 L CA 0.855 55.706 54.840 0.017 0.000 0.769 270 L CB -0.199 41.872 42.059 0.020 0.000 0.908 270 L HN 0.360 nan 8.230 nan 0.000 0.438 271 K N 0.142 120.563 120.400 0.035 0.000 2.062 271 K HA -0.066 4.254 4.320 0.000 0.000 0.205 271 K C 2.382 179.018 176.600 0.060 0.000 1.051 271 K CA 1.629 57.944 56.287 0.048 0.000 0.941 271 K CB -0.507 32.017 32.500 0.041 0.000 0.719 271 K HN 0.397 nan 8.250 nan 0.000 0.440 272 S N 1.349 117.078 115.700 0.048 0.000 2.402 272 S HA -0.065 4.405 4.470 0.000 0.000 0.229 272 S C 2.093 176.747 174.600 0.091 0.000 1.021 272 S CA 0.642 58.878 58.200 0.059 0.000 0.974 272 S CB -0.500 62.716 63.200 0.027 0.000 0.800 272 S HN 0.219 nan 8.310 nan 0.000 0.484 273 L N 0.208 121.472 121.223 0.069 0.000 2.109 273 L HA 0.058 4.398 4.340 0.000 0.000 0.207 273 L C 2.456 179.439 176.870 0.189 0.000 1.086 273 L CA 1.093 55.999 54.840 0.110 0.000 0.760 273 L CB -0.328 41.753 42.059 0.037 0.000 0.910 273 L HN 0.362 nan 8.230 nan 0.000 0.437 274 L N 0.047 121.349 121.223 0.132 0.000 2.046 274 L HA -0.279 4.061 4.340 0.000 0.000 0.208 274 L C 2.475 179.428 176.870 0.139 0.000 1.077 274 L CA 1.965 56.885 54.840 0.133 0.000 0.747 274 L CB -0.598 41.526 42.059 0.108 0.000 0.896 274 L HN 0.346 nan 8.230 nan 0.000 0.432 275 Q N -1.823 118.056 119.800 0.131 0.000 2.079 275 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 275 Q C 2.093 178.164 176.000 0.118 0.000 0.974 275 Q CA 2.146 58.017 55.803 0.112 0.000 0.840 275 Q CB -0.499 28.300 28.738 0.101 0.000 0.898 275 Q HN 0.655 nan 8.270 nan 0.000 0.430 276 W N -0.340 120.956 121.300 -0.006 0.000 2.354 276 W HA -0.200 4.460 4.660 0.000 0.000 0.315 276 W C 1.985 178.501 176.519 -0.005 0.000 1.206 276 W CA 1.621 58.946 57.345 -0.033 0.000 1.290 276 W CB -0.585 28.825 29.460 -0.082 0.000 1.152 276 W HN 0.068 nan 8.180 nan 0.000 0.489 277 V N 1.275 121.221 119.914 0.052 0.000 2.427 277 V HA -0.251 3.869 4.120 0.000 0.000 0.248 277 V C 2.414 178.480 176.094 -0.047 0.000 1.051 277 V CA 3.078 65.282 62.300 -0.161 0.000 1.048 277 V CB -1.083 30.795 31.823 0.091 0.000 0.666 277 V HN 0.467 nan 8.190 nan 0.000 0.456 278 T N -3.119 111.460 114.554 0.041 0.000 2.915 278 T HA -0.112 4.238 4.350 0.000 0.000 0.269 278 T C 1.839 176.517 174.700 -0.037 0.000 1.071 278 T CA 1.618 63.773 62.100 0.093 0.000 1.132 278 T CB -0.486 68.453 68.868 0.119 0.000 0.878 278 T HN 0.452 nan 8.240 nan 0.000 0.479 279 S N 0.960 116.582 115.700 -0.130 0.000 2.515 279 S HA 0.117 4.587 4.470 0.000 0.000 0.231 279 S C 1.926 176.356 174.600 -0.283 0.000 0.987 279 S CA 0.028 58.118 58.200 -0.183 0.000 0.936 279 S CB -0.175 62.918 63.200 -0.179 0.000 0.766 279 S HN 0.405 nan 8.310 nan 0.000 0.528 280 R N 1.178 121.470 120.500 -0.347 0.000 2.275 280 R HA 0.164 4.504 4.340 0.000 0.000 0.199 280 R C 0.876 176.956 176.300 -0.366 0.000 0.989 280 R CA 0.085 55.978 56.100 -0.344 0.000 1.016 280 R CB -0.292 29.765 30.300 -0.406 0.000 0.918 280 R HN 0.499 nan 8.270 nan 0.000 0.473 281 Q N 1.148 120.558 119.800 -0.651 0.000 2.296 281 Q HA 0.119 4.459 4.340 0.000 0.000 0.262 281 Q C -0.526 175.192 176.000 -0.469 0.000 0.981 281 Q CA -0.228 54.931 55.803 -1.075 0.000 0.905 281 Q CB 0.718 28.754 28.738 -1.170 0.000 1.186 281 Q HN -0.159 nan 8.270 nan 0.000 0.399 282 M N 4.609 123.987 119.600 -0.369 0.000 2.194 282 M HA 0.076 4.556 4.480 0.000 0.000 0.347 282 M C 1.100 177.363 176.300 -0.061 0.000 1.439 282 M CA 0.470 55.674 55.300 -0.161 0.000 1.131 282 M CB 0.295 32.826 32.600 -0.115 0.000 1.733 282 M HN 0.695 nan 8.290 nan 0.000 0.467 283 R N 1.491 121.990 120.500 -0.002 0.000 2.139 283 R HA -0.192 4.148 4.340 0.000 0.000 0.243 283 R C 1.420 177.815 176.300 0.159 0.000 1.145 283 R CA 1.645 57.788 56.100 0.072 0.000 0.976 283 R CB -0.509 29.827 30.300 0.060 0.000 0.866 283 R HN 0.517 nan 8.270 nan 0.000 0.449 284 F N 1.847 121.817 119.950 0.032 0.000 2.138 284 F HA 0.107 4.634 4.527 0.000 0.000 0.283 284 F C 1.874 177.894 175.800 0.366 0.000 1.100 284 F CA 1.217 59.266 58.000 0.082 0.000 1.189 284 F CB -0.012 38.981 39.000 -0.013 0.000 1.060 284 F HN -0.121 nan 8.300 nan 0.000 0.492 285 E N 0.168 120.505 120.200 0.229 0.000 2.153 285 E HA 0.045 4.395 4.350 0.000 0.000 0.194 285 E C 1.837 178.563 176.600 0.209 0.000 0.988 285 E CA 1.299 57.818 56.400 0.199 0.000 0.811 285 E CB -0.625 29.121 29.700 0.077 0.000 0.746 285 E HN 0.656 nan 8.360 nan 0.000 0.466 286 G N -0.264 108.571 108.800 0.058 0.000 2.284 286 G HA2 -0.260 3.700 3.960 0.000 0.000 0.247 286 G HA3 -0.260 3.700 3.960 0.000 0.000 0.247 286 G C 0.655 175.495 174.900 -0.100 0.000 1.012 286 G CA 0.062 45.174 45.100 0.021 0.000 0.618 286 G HN 0.648 nan 8.290 nan 0.000 0.521 287 G N -0.665 107.931 108.800 -0.341 0.000 2.543 287 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 287 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 287 G C -0.518 174.202 174.900 -0.300 0.000 1.310 287 G CA -0.734 44.129 45.100 -0.395 0.000 1.025 287 G HN 0.282 nan 8.290 nan 0.000 0.502 288 F N -0.290 119.556 119.950 -0.174 0.000 2.450 288 F HA 0.369 4.896 4.527 0.000 0.000 0.332 288 F C 0.824 176.577 175.800 -0.079 0.000 1.093 288 F CA -0.608 57.313 58.000 -0.132 0.000 1.003 288 F CB 2.026 40.956 39.000 -0.117 0.000 1.151 288 F HN 0.497 nan 8.300 nan 0.000 0.474 289 Q N 1.059 120.851 119.800 -0.013 0.000 2.227 289 Q HA 0.525 4.865 4.340 0.000 0.000 0.245 289 Q C 0.673 176.383 176.000 -0.484 0.000 0.926 289 Q CA -0.468 55.264 55.803 -0.118 0.000 0.895 289 Q CB 1.573 30.228 28.738 -0.138 0.000 1.230 289 Q HN 0.835 nan 8.270 nan 0.000 0.450 290 G N 1.681 109.981 108.800 -0.833 0.000 2.421 290 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 290 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 290 G C 0.172 174.560 174.900 -0.853 0.000 1.143 290 G CA 0.238 44.427 45.100 -1.518 0.000 0.784 290 G HN 0.709 nan 8.290 nan 0.000 0.541 291 R N -2.069 118.185 120.500 -0.410 0.000 2.710 291 R HA 0.450 4.790 4.340 0.000 0.000 0.270 291 R C -1.128 175.128 176.300 -0.075 0.000 1.021 291 R CA -0.962 55.070 56.100 -0.113 0.000 0.889 291 R CB 0.219 30.532 30.300 0.021 0.000 1.243 291 R HN -0.023 nan 8.270 nan 0.000 0.464 292 C N 2.519 121.818 119.300 -0.001 0.000 2.563 292 C HA 0.024 4.484 4.460 0.000 0.000 0.411 292 C C 0.744 175.743 174.990 0.014 0.000 1.386 292 C CA 1.138 60.146 59.018 -0.017 0.000 1.703 292 C CB -1.289 26.475 27.740 0.040 0.000 2.596 292 C HN 1.006 nan 8.230 nan 0.000 0.605 293 N N 2.208 120.906 118.700 -0.004 0.000 2.782 293 N HA -0.135 4.605 4.740 0.000 0.000 0.251 293 N C -0.380 175.141 175.510 0.018 0.000 1.101 293 N CA 1.376 54.434 53.050 0.014 0.000 0.764 293 N CB -0.690 37.821 38.487 0.039 0.000 1.122 293 N HN 0.799 nan 8.380 nan 0.000 0.561 294 K N -0.142 120.261 120.400 0.004 0.000 2.312 294 K HA 0.558 4.878 4.320 0.000 0.000 0.236 294 K C 0.594 177.204 176.600 0.017 0.000 1.079 294 K CA -0.806 55.495 56.287 0.023 0.000 0.900 294 K CB 1.092 33.617 32.500 0.042 0.000 1.297 294 K HN -0.070 nan 8.250 nan 0.000 0.498 295 L N 1.015 122.269 121.223 0.051 0.000 2.421 295 L HA 0.283 4.623 4.340 0.000 0.000 0.263 295 L C 0.589 177.506 176.870 0.078 0.000 1.122 295 L CA -0.817 54.057 54.840 0.058 0.000 0.804 295 L CB 0.971 43.076 42.059 0.076 0.000 1.150 295 L HN 0.264 nan 8.230 nan 0.000 0.457 296 V N 1.243 121.183 119.914 0.044 0.000 2.963 296 V HA 0.122 4.242 4.120 0.000 0.000 0.306 296 V C -0.506 175.666 176.094 0.130 0.000 1.077 296 V CA 0.452 62.760 62.300 0.014 0.000 1.124 296 V CB 1.378 33.099 31.823 -0.169 0.000 0.987 296 V HN 0.900 nan 8.190 nan 0.000 0.487 297 D N 2.840 123.365 120.400 0.207 0.000 2.931 297 D HA 0.357 4.997 4.640 0.000 0.000 0.215 297 D C 0.712 177.138 176.300 0.209 0.000 1.297 297 D CA 0.190 54.327 54.000 0.228 0.000 0.892 297 D CB 1.678 42.620 40.800 0.236 0.000 1.642 297 D HN 0.600 nan 8.370 nan 0.000 0.560 298 G N 1.783 110.743 108.800 0.268 0.000 2.469 298 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 298 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 298 G C 1.767 176.740 174.900 0.123 0.000 1.136 298 G CA 1.432 46.700 45.100 0.279 0.000 0.759 298 G HN 0.774 nan 8.290 nan 0.000 0.562 299 C N -1.353 117.955 119.300 0.014 0.000 2.419 299 C HA 0.104 4.564 4.460 0.000 0.000 0.281 299 C C 2.343 177.211 174.990 -0.202 0.000 1.336 299 C CA 0.253 59.125 59.018 -0.242 0.000 1.770 299 C CB -1.665 25.737 27.740 -0.564 0.000 1.929 299 C HN 0.469 nan 8.230 nan 0.000 0.509 300 Y N 2.066 122.446 120.300 0.133 0.000 2.632 300 Y HA -0.028 4.522 4.550 0.000 0.000 0.301 300 Y C 2.673 178.515 175.900 -0.098 0.000 1.172 300 Y CA 0.613 58.760 58.100 0.079 0.000 1.328 300 Y CB -0.310 38.209 38.460 0.099 0.000 1.016 300 Y HN 0.332 nan 8.280 nan 0.000 0.529 301 S N -0.073 115.672 115.700 0.075 0.000 2.419 301 S HA -0.176 4.294 4.470 0.000 0.000 0.233 301 S C 1.496 176.010 174.600 -0.144 0.000 1.016 301 S CA 1.203 59.413 58.200 0.016 0.000 0.974 301 S CB -0.299 62.979 63.200 0.130 0.000 0.786 301 S HN 0.551 nan 8.310 nan 0.000 0.492 302 F N 0.243 120.028 119.950 -0.275 0.000 2.298 302 F HA 0.219 4.746 4.527 0.000 0.000 0.282 302 F C 1.589 177.132 175.800 -0.429 0.000 1.045 302 F CA 0.033 57.798 58.000 -0.391 0.000 1.280 302 F CB -0.599 38.135 39.000 -0.444 0.000 1.114 302 F HN 0.138 nan 8.300 nan 0.000 0.546 303 W N 1.056 122.155 121.300 -0.335 0.000 2.321 303 W HA -0.220 4.441 4.660 0.000 0.000 0.306 303 W C 2.349 178.670 176.519 -0.330 0.000 1.217 303 W CA 1.051 58.177 57.345 -0.365 0.000 1.257 303 W CB -0.371 29.095 29.460 0.011 0.000 1.145 303 W HN 0.100 nan 8.180 nan 0.000 0.509 304 Q N -0.384 119.293 119.800 -0.205 0.000 2.159 304 Q HA 0.055 4.395 4.340 0.000 0.000 0.194 304 Q C 2.459 177.938 176.000 -0.869 0.000 0.968 304 Q CA 1.332 56.839 55.803 -0.494 0.000 0.837 304 Q CB -1.168 27.157 28.738 -0.689 0.000 0.920 304 Q HN 0.273 nan 8.270 nan 0.000 0.485 305 A N 1.178 123.224 122.820 -1.289 0.000 2.019 305 A HA -0.057 4.263 4.320 0.000 0.000 0.219 305 A C 2.215 179.324 177.584 -0.791 0.000 1.164 305 A CA 1.613 52.861 52.037 -1.314 0.000 0.644 305 A CB -0.948 17.253 19.000 -1.331 0.000 0.805 305 A HN 0.440 nan 8.150 nan 0.000 0.449 306 G N -0.366 107.983 108.800 -0.752 0.000 2.470 306 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 306 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 306 G C 1.424 176.123 174.900 -0.334 0.000 1.121 306 G CA 0.861 45.543 45.100 -0.696 0.000 0.766 306 G HN 0.463 nan 8.290 nan 0.000 0.553 307 L N 0.016 121.086 121.223 -0.255 0.000 2.156 307 L HA 0.012 4.352 4.340 0.000 0.000 0.208 307 L C 2.619 179.419 176.870 -0.118 0.000 1.095 307 L CA 0.011 54.783 54.840 -0.114 0.000 0.770 307 L CB -0.230 41.803 42.059 -0.044 0.000 0.914 307 L HN 0.112 nan 8.230 nan 0.000 0.439 308 L N 0.075 121.200 121.223 -0.163 0.000 2.046 308 L HA -0.122 4.218 4.340 0.000 0.000 0.208 308 L C 0.077 176.857 176.870 -0.149 0.000 1.077 308 L CA 2.210 57.037 54.840 -0.022 0.000 0.747 308 L CB -2.568 39.625 42.059 0.223 0.000 0.896 308 L HN 0.159 nan 8.230 nan 0.000 0.432 309 P HA -0.120 nan 4.420 nan 0.000 0.216 309 P C 2.281 179.458 177.300 -0.204 0.000 1.153 309 P CA 1.061 63.673 63.100 -0.813 0.000 0.848 309 P CB 0.079 31.196 31.700 -0.972 0.000 0.787 310 L N -1.544 119.590 121.223 -0.148 0.000 2.042 310 L HA -0.177 4.163 4.340 0.000 0.000 0.210 310 L C 2.416 179.294 176.870 0.014 0.000 1.076 310 L CA 1.412 56.219 54.840 -0.055 0.000 0.749 310 L CB -0.979 41.029 42.059 -0.085 0.000 0.893 310 L HN -0.017 nan 8.230 nan 0.000 0.432 311 L N -1.349 119.895 121.223 0.035 0.000 2.156 311 L HA -0.211 4.129 4.340 0.000 0.000 0.208 311 L C 2.533 179.483 176.870 0.133 0.000 1.095 311 L CA 0.841 55.727 54.840 0.077 0.000 0.770 311 L CB -0.473 41.639 42.059 0.088 0.000 0.914 311 L HN 0.268 nan 8.230 nan 0.000 0.439 312 H N -0.010 119.137 119.070 0.128 0.000 2.321 312 H HA -0.193 4.363 4.556 0.000 0.000 0.300 312 H C 2.498 177.937 175.328 0.186 0.000 1.087 312 H CA 1.976 58.159 56.048 0.225 0.000 1.319 312 H CB 0.166 30.161 29.762 0.388 0.000 1.379 312 H HN 0.074 nan 8.280 nan 0.000 0.501 313 R N 0.184 120.845 120.500 0.267 0.000 2.083 313 R HA -0.155 4.185 4.340 0.000 0.000 0.237 313 R C 2.366 178.767 176.300 0.169 0.000 1.137 313 R CA 1.424 57.639 56.100 0.193 0.000 0.951 313 R CB -0.496 29.874 30.300 0.117 0.000 0.851 313 R HN 0.388 nan 8.270 nan 0.000 0.434 314 A N 1.208 124.095 122.820 0.111 0.000 1.883 314 A HA -0.138 4.182 4.320 0.000 0.000 0.217 314 A C 2.275 179.904 177.584 0.075 0.000 1.186 314 A CA 1.423 53.507 52.037 0.078 0.000 0.624 314 A CB -0.610 18.418 19.000 0.046 0.000 0.822 314 A HN 0.384 nan 8.150 nan 0.000 0.444 315 L N -1.479 119.786 121.223 0.069 0.000 2.141 315 L HA -0.172 4.168 4.340 0.000 0.000 0.209 315 L C 2.687 179.590 176.870 0.056 0.000 1.094 315 L CA 1.431 56.297 54.840 0.043 0.000 0.763 315 L CB -0.629 41.440 42.059 0.017 0.000 0.908 315 L HN 0.625 nan 8.230 nan 0.000 0.437 316 H N 0.347 119.411 119.070 -0.009 0.000 2.423 316 H HA -0.100 4.456 4.556 0.000 0.000 0.297 316 H C 2.051 177.400 175.328 0.036 0.000 1.075 316 H CA 1.305 57.363 56.048 0.016 0.000 1.342 316 H CB 0.462 30.265 29.762 0.068 0.000 1.395 316 H HN 0.324 nan 8.280 nan 0.000 0.530 317 A N 0.863 123.737 122.820 0.091 0.000 1.969 317 A HA -0.129 4.191 4.320 0.000 0.000 0.218 317 A C 2.189 179.762 177.584 -0.018 0.000 1.169 317 A CA 1.123 53.184 52.037 0.040 0.000 0.635 317 A CB -0.315 18.732 19.000 0.077 0.000 0.810 317 A HN 0.571 nan 8.150 nan 0.000 0.445 318 Q N -1.040 118.753 119.800 -0.012 0.000 2.444 318 Q HA 0.242 4.582 4.340 0.000 0.000 0.206 318 Q C 0.839 176.812 176.000 -0.045 0.000 0.948 318 Q CA 0.252 56.044 55.803 -0.018 0.000 0.946 318 Q CB -0.037 28.701 28.738 -0.001 0.000 1.027 318 Q HN 0.826 nan 8.270 nan 0.000 0.513 319 G N 2.445 111.184 108.800 -0.101 0.000 2.272 319 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 319 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 319 G C -0.486 174.370 174.900 -0.073 0.000 1.067 319 G CA 0.164 45.188 45.100 -0.125 0.000 0.902 319 G HN 0.374 nan 8.290 nan 0.000 0.500 320 D N 0.452 120.820 120.400 -0.053 0.000 2.401 320 D HA 0.241 4.881 4.640 0.000 0.000 0.254 320 D C 0.069 176.368 176.300 -0.002 0.000 1.192 320 D CA -0.946 53.045 54.000 -0.015 0.000 0.885 320 D CB 1.235 42.034 40.800 -0.002 0.000 1.147 320 D HN 0.252 nan 8.370 nan 0.000 0.478 321 P HA 0.074 nan 4.420 nan 0.000 0.235 321 P C 0.599 177.918 177.300 0.031 0.000 1.177 321 P CA 0.118 63.229 63.100 0.018 0.000 0.785 321 P CB 0.444 32.150 31.700 0.010 0.000 0.885 322 A N -0.134 122.703 122.820 0.029 0.000 2.251 322 A HA 0.196 4.516 4.320 0.000 0.000 0.209 322 A C 1.184 178.796 177.584 0.047 0.000 1.187 322 A CA -0.183 51.874 52.037 0.033 0.000 0.823 322 A CB -0.829 18.188 19.000 0.029 0.000 0.846 322 A HN 0.131 nan 8.150 nan 0.000 0.486 323 L N 0.530 121.784 121.223 0.052 0.000 2.461 323 L HA 0.116 4.456 4.340 0.000 0.000 0.272 323 L C 1.161 178.116 176.870 0.142 0.000 1.197 323 L CA -0.263 54.619 54.840 0.071 0.000 0.836 323 L CB 0.773 42.811 42.059 -0.036 0.000 1.105 323 L HN 0.274 nan 8.230 nan 0.000 0.477 324 S N 2.202 118.023 115.700 0.203 0.000 2.593 324 S HA 0.254 4.724 4.470 0.000 0.000 0.269 324 S C 0.636 175.270 174.600 0.057 0.000 1.334 324 S CA -0.406 57.840 58.200 0.076 0.000 1.015 324 S CB 0.564 63.758 63.200 -0.009 0.000 0.912 324 S HN 0.607 nan 8.310 nan 0.000 0.541 325 M N 2.744 122.243 119.600 -0.170 0.000 2.412 325 M HA 0.171 4.651 4.480 0.000 0.000 0.315 325 M C 0.772 176.720 176.300 -0.587 0.000 1.092 325 M CA -0.185 55.018 55.300 -0.162 0.000 0.974 325 M CB 0.337 32.900 32.600 -0.061 0.000 1.437 325 M HN 0.738 nan 8.290 nan 0.000 0.524 326 S N -1.993 113.003 115.700 -1.173 0.000 2.658 326 S HA 0.225 4.695 4.470 0.000 0.000 0.277 326 S C 0.196 173.632 174.600 -1.940 0.000 1.078 326 S CA -0.359 56.974 58.200 -1.445 0.000 1.124 326 S CB 0.453 62.972 63.200 -1.134 0.000 1.016 326 S HN 0.492 nan 8.310 nan 0.000 0.543 327 H N -0.946 117.330 119.070 -1.323 0.000 2.821 327 H HA 0.563 5.119 4.556 0.000 0.000 0.373 327 H C -1.301 173.812 175.328 -0.359 0.000 1.165 327 H CA -0.916 54.655 56.048 -0.794 0.000 1.154 327 H CB 1.041 30.560 29.762 -0.405 0.000 1.765 327 H HN 0.293 nan 8.280 nan 0.000 0.549 328 W N 1.674 123.066 121.300 0.154 0.000 2.129 328 W HA 0.174 4.834 4.660 0.000 0.000 0.349 328 W C 0.646 177.243 176.519 0.131 0.000 1.279 328 W CA -0.665 56.814 57.345 0.224 0.000 1.306 328 W CB 0.553 30.120 29.460 0.178 0.000 1.140 328 W HN 0.361 nan 8.180 nan 0.000 0.613 329 M N 3.416 123.364 119.600 0.579 0.000 3.435 329 M HA 0.142 4.622 4.480 0.000 0.000 0.205 329 M C -1.115 175.443 176.300 0.429 0.000 1.324 329 M CA 0.298 55.829 55.300 0.385 0.000 1.455 329 M CB -0.833 31.970 32.600 0.338 0.000 1.240 329 M HN 0.317 nan 8.290 nan 0.000 0.477 330 F N -3.786 116.315 119.950 0.250 0.000 2.711 330 F HA 0.388 4.915 4.527 0.000 0.000 0.313 330 F C -0.741 175.147 175.800 0.147 0.000 1.141 330 F CA -1.463 56.674 58.000 0.228 0.000 0.941 330 F CB 0.857 40.095 39.000 0.398 0.000 1.349 330 F HN -0.062 nan 8.300 nan 0.000 0.464 331 H N 1.897 121.053 119.070 0.143 0.000 3.224 331 H HA 0.208 4.764 4.556 0.000 0.000 0.265 331 H C 0.852 176.117 175.328 -0.105 0.000 1.461 331 H CA 0.304 56.279 56.048 -0.122 0.000 1.509 331 H CB 0.694 30.340 29.762 -0.192 0.000 1.686 331 H HN 0.735 nan 8.280 nan 0.000 0.514 332 Q N 2.298 121.897 119.800 -0.334 0.000 2.181 332 Q HA -0.251 4.090 4.340 0.000 0.000 0.205 332 Q C 2.046 178.090 176.000 0.073 0.000 0.980 332 Q CA 1.470 57.169 55.803 -0.173 0.000 0.862 332 Q CB 0.134 28.701 28.738 -0.286 0.000 0.905 332 Q HN 0.757 nan 8.270 nan 0.000 0.429 333 Q N 0.050 119.894 119.800 0.073 0.000 2.016 333 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 333 Q C 2.103 178.152 176.000 0.082 0.000 0.978 333 Q CA 1.352 57.206 55.803 0.086 0.000 0.833 333 Q CB -0.143 28.632 28.738 0.061 0.000 0.895 333 Q HN 0.405 nan 8.270 nan 0.000 0.427 334 A N 0.793 123.616 122.820 0.004 0.000 1.940 334 A HA -0.197 4.123 4.320 0.000 0.000 0.219 334 A C 1.983 179.634 177.584 0.112 0.000 1.176 334 A CA 1.369 53.336 52.037 -0.116 0.000 0.631 334 A CB -0.737 18.010 19.000 -0.421 0.000 0.814 334 A HN 0.466 nan 8.150 nan 0.000 0.446 335 L N -0.197 121.162 121.223 0.228 0.000 2.017 335 L HA -0.189 4.151 4.340 0.000 0.000 0.208 335 L C 2.471 179.516 176.870 0.292 0.000 1.073 335 L CA 2.317 57.355 54.840 0.330 0.000 0.745 335 L CB -0.741 41.624 42.059 0.510 0.000 0.894 335 L HN 0.503 nan 8.230 nan 0.000 0.432 336 Q N -0.680 119.254 119.800 0.222 0.000 2.170 336 Q HA -0.231 4.109 4.340 0.000 0.000 0.203 336 Q C 2.057 178.127 176.000 0.116 0.000 0.976 336 Q CA 1.926 57.819 55.803 0.150 0.000 0.858 336 Q CB -0.111 28.684 28.738 0.095 0.000 0.907 336 Q HN 0.657 nan 8.270 nan 0.000 0.433 337 E N -0.340 119.924 120.200 0.106 0.000 2.072 337 E HA -0.191 4.159 4.350 0.000 0.000 0.190 337 E C 1.665 178.362 176.600 0.163 0.000 0.982 337 E CA 0.841 57.284 56.400 0.072 0.000 0.803 337 E CB -0.130 29.553 29.700 -0.029 0.000 0.755 337 E HN 0.342 nan 8.360 nan 0.000 0.453 338 Y N 1.681 122.069 120.300 0.146 0.000 2.145 338 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 338 Y C 1.936 177.916 175.900 0.132 0.000 1.145 338 Y CA 1.544 59.757 58.100 0.187 0.000 1.148 338 Y CB -0.182 38.375 38.460 0.160 0.000 0.981 338 Y HN -0.068 nan 8.280 nan 0.000 0.507 339 I N -0.315 120.308 120.570 0.089 0.000 2.142 339 I HA -0.343 3.827 4.170 0.000 0.000 0.240 339 I C 2.364 178.450 176.117 -0.051 0.000 1.078 339 I CA 1.594 62.891 61.300 -0.005 0.000 1.343 339 I CB -0.620 37.445 38.000 0.108 0.000 1.046 339 I HN 0.244 nan 8.210 nan 0.000 0.405 340 L N -0.321 120.911 121.223 0.015 0.000 2.046 340 L HA -0.209 4.131 4.340 0.000 0.000 0.208 340 L C 2.629 179.514 176.870 0.025 0.000 1.077 340 L CA 1.506 56.363 54.840 0.028 0.000 0.747 340 L CB -0.351 41.734 42.059 0.043 0.000 0.896 340 L HN 0.274 nan 8.230 nan 0.000 0.432 341 M N -1.753 117.870 119.600 0.039 0.000 2.248 341 M HA -0.117 4.363 4.480 0.000 0.000 0.265 341 M C 2.141 178.417 176.300 -0.040 0.000 1.079 341 M CA 1.190 56.541 55.300 0.085 0.000 1.150 341 M CB -0.147 32.604 32.600 0.251 0.000 1.366 341 M HN 0.360 nan 8.290 nan 0.000 0.433 342 C N -1.265 117.913 119.300 -0.203 0.000 2.674 342 C HA 0.107 4.567 4.460 0.000 0.000 0.276 342 C C 2.012 176.788 174.990 -0.356 0.000 1.300 342 C CA -0.438 58.366 59.018 -0.356 0.000 1.732 342 C CB -0.663 26.707 27.740 -0.616 0.000 2.076 342 C HN 0.580 nan 8.230 nan 0.000 0.548 343 C N 1.162 120.266 119.300 -0.327 0.000 2.688 343 C HA 0.211 4.671 4.460 0.000 0.000 0.297 343 C C 0.531 175.444 174.990 -0.128 0.000 1.308 343 C CA -0.215 58.673 59.018 -0.218 0.000 1.726 343 C CB -1.960 25.672 27.740 -0.180 0.000 1.982 343 C HN 0.613 nan 8.230 nan 0.000 0.604 344 Q N 0.230 119.979 119.800 -0.084 0.000 2.293 344 Q HA 0.359 4.699 4.340 0.000 0.000 0.261 344 Q C -0.555 175.428 176.000 -0.029 0.000 0.960 344 Q CA -0.166 55.630 55.803 -0.011 0.000 0.882 344 Q CB 1.943 30.734 28.738 0.089 0.000 1.275 344 Q HN 0.444 nan 8.270 nan 0.000 0.445 345 C N 4.610 123.887 119.300 -0.039 0.000 2.415 345 C HA 0.290 4.750 4.460 0.000 0.000 0.369 345 C C -1.256 173.707 174.990 -0.044 0.000 1.279 345 C CA -1.791 57.179 59.018 -0.081 0.000 1.886 345 C CB 0.005 27.646 27.740 -0.164 0.000 2.468 345 C HN 0.738 nan 8.230 nan 0.000 0.553 346 P HA -0.123 nan 4.420 nan 0.000 0.216 346 P C 1.303 178.572 177.300 -0.052 0.000 1.153 346 P CA 2.322 65.394 63.100 -0.047 0.000 0.858 346 P CB 0.056 31.728 31.700 -0.047 0.000 0.789 347 A N -1.273 121.510 122.820 -0.062 0.000 2.239 347 A HA 0.392 4.712 4.320 0.000 0.000 0.209 347 A C 1.074 178.622 177.584 -0.059 0.000 1.171 347 A CA 0.993 52.999 52.037 -0.052 0.000 0.768 347 A CB -1.157 17.806 19.000 -0.061 0.000 0.790 347 A HN 0.354 nan 8.150 nan 0.000 0.478 348 G N -3.035 105.720 108.800 -0.075 0.000 2.640 348 G HA2 0.544 4.504 3.960 0.000 0.000 0.686 348 G HA3 0.544 4.504 3.960 0.000 0.000 0.686 348 G C 0.355 175.094 174.900 -0.269 0.000 1.229 348 G CA -0.204 44.893 45.100 -0.004 0.000 0.796 348 G HN 2.436 nan 8.290 nan 0.000 0.654 349 G N -1.047 107.738 108.800 -0.026 0.000 2.690 349 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 349 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 349 G C -0.626 174.119 174.900 -0.259 0.000 1.277 349 G CA 0.082 44.959 45.100 -0.372 0.000 0.799 349 G HN 1.649 nan 8.290 nan 0.000 0.613 350 L N 0.179 121.262 121.223 -0.234 0.000 2.286 350 L HA 0.976 5.316 4.340 0.000 0.000 0.265 350 L C 0.451 177.237 176.870 -0.141 0.000 1.012 350 L CA -0.978 53.748 54.840 -0.190 0.000 0.818 350 L CB 1.823 43.757 42.059 -0.209 0.000 1.337 350 L HN 1.003 nan 8.230 nan 0.000 0.438 351 L N -3.187 117.948 121.223 -0.147 0.000 2.510 351 L HA 0.685 5.025 4.340 0.000 0.000 0.252 351 L C 0.347 177.053 176.870 -0.274 0.000 1.091 351 L CA -0.710 53.987 54.840 -0.238 0.000 0.888 351 L CB 0.490 42.411 42.059 -0.230 0.000 1.507 351 L HN 0.442 nan 8.230 nan 0.000 0.407 352 D N 0.311 120.375 120.400 -0.560 0.000 2.095 352 D HA -0.100 4.540 4.640 0.000 0.000 0.192 352 D C 0.079 176.366 176.300 -0.022 0.000 0.990 352 D CA 2.401 56.194 54.000 -0.346 0.000 0.836 352 D CB 0.311 40.872 40.800 -0.398 0.000 0.979 352 D HN 0.731 nan 8.370 nan 0.000 0.447 353 K N -1.950 118.423 120.400 -0.045 0.000 2.548 353 K HA 0.551 4.872 4.320 0.000 0.000 0.282 353 K C -2.998 173.573 176.600 -0.048 0.000 1.006 353 K CA -1.777 54.535 56.287 0.042 0.000 0.892 353 K CB 1.442 34.019 32.500 0.128 0.000 1.499 353 K HN -0.267 nan 8.250 nan 0.000 0.433 354 P HA 0.040 nan 4.420 nan 0.000 0.263 354 P C 0.405 177.671 177.300 -0.056 0.000 1.195 354 P CA 1.517 64.571 63.100 -0.077 0.000 0.762 354 P CB 0.558 32.208 31.700 -0.083 0.000 0.799 355 G N 1.585 110.346 108.800 -0.065 0.000 2.213 355 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 355 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 355 G C 0.198 175.063 174.900 -0.058 0.000 0.992 355 G CA -0.333 44.736 45.100 -0.053 0.000 0.632 355 G HN 0.463 nan 8.290 nan 0.000 0.511 356 K N 1.002 121.355 120.400 -0.077 0.000 2.090 356 K HA 0.657 4.977 4.320 0.000 0.000 0.250 356 K C 0.342 176.878 176.600 -0.107 0.000 1.004 356 K CA -0.302 55.928 56.287 -0.094 0.000 0.919 356 K CB 1.265 33.681 32.500 -0.139 0.000 1.045 356 K HN 0.156 nan 8.250 nan 0.000 0.471 357 S N 1.141 116.781 115.700 -0.100 0.000 2.586 357 S HA 0.222 4.692 4.470 0.000 0.000 0.274 357 S C 0.235 174.763 174.600 -0.119 0.000 1.281 357 S CA -0.752 57.391 58.200 -0.095 0.000 1.035 357 S CB 0.780 63.940 63.200 -0.067 0.000 0.962 357 S HN 0.472 nan 8.310 nan 0.000 0.512 358 R N 1.004 121.424 120.500 -0.133 0.000 2.582 358 R HA 0.527 4.867 4.340 0.000 0.000 0.271 358 R C -1.043 175.216 176.300 -0.068 0.000 1.078 358 R CA -0.512 55.494 56.100 -0.156 0.000 1.127 358 R CB -0.024 30.096 30.300 -0.301 0.000 1.038 358 R HN 0.721 nan 8.270 nan 0.000 0.500 359 D N 0.037 120.429 120.400 -0.014 0.000 2.622 359 D HA 0.136 4.776 4.640 0.000 0.000 0.255 359 D C -0.345 175.942 176.300 -0.023 0.000 1.246 359 D CA -0.868 53.153 54.000 0.034 0.000 0.795 359 D CB 0.270 41.172 40.800 0.169 0.000 1.369 359 D HN 0.389 nan 8.370 nan 0.000 0.425 360 F N -0.696 119.418 119.950 0.273 0.000 2.365 360 F HA -0.046 4.481 4.527 0.000 0.000 0.300 360 F C 1.864 177.574 175.800 -0.150 0.000 1.090 360 F CA 0.500 58.572 58.000 0.120 0.000 1.408 360 F CB -0.378 38.734 39.000 0.187 0.000 1.060 360 F HN 0.455 nan 8.300 nan 0.000 0.534 361 Y N 0.554 120.546 120.300 -0.514 0.000 2.133 361 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 361 Y C 2.377 177.968 175.900 -0.515 0.000 1.134 361 Y CA 1.839 59.225 58.100 -1.190 0.000 1.133 361 Y CB -1.015 36.657 38.460 -1.313 0.000 0.987 361 Y HN 0.056 nan 8.280 nan 0.000 0.502 362 H N -1.053 117.743 119.070 -0.457 0.000 2.462 362 H HA -0.062 4.494 4.556 0.000 0.000 0.292 362 H C 2.117 177.269 175.328 -0.294 0.000 1.049 362 H CA 1.787 57.590 56.048 -0.408 0.000 1.334 362 H CB -0.118 29.519 29.762 -0.208 0.000 1.404 362 H HN 0.311 nan 8.280 nan 0.000 0.544 363 T N -0.460 114.030 114.554 -0.107 0.000 2.674 363 T HA -0.245 4.105 4.350 0.000 0.000 0.265 363 T C 2.352 176.929 174.700 -0.206 0.000 1.039 363 T CA 1.327 63.359 62.100 -0.113 0.000 1.150 363 T CB -0.749 68.142 68.868 0.039 0.000 0.864 363 T HN 0.572 nan 8.240 nan 0.000 0.427 364 C N 0.778 119.916 119.300 -0.271 0.000 2.413 364 C HA -0.145 4.315 4.460 0.000 0.000 0.277 364 C C 2.377 176.983 174.990 -0.641 0.000 1.228 364 C CA 0.680 59.436 59.018 -0.437 0.000 1.731 364 C CB -1.510 25.941 27.740 -0.481 0.000 2.042 364 C HN 0.642 nan 8.230 nan 0.000 0.468 365 Y N -0.346 119.682 120.300 -0.454 0.000 2.395 365 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 365 Y C 2.839 178.569 175.900 -0.283 0.000 1.123 365 Y CA 1.280 59.090 58.100 -0.483 0.000 1.227 365 Y CB -0.640 37.365 38.460 -0.759 0.000 1.012 365 Y HN 0.401 nan 8.280 nan 0.000 0.552 366 C N -0.259 118.960 119.300 -0.135 0.000 2.466 366 C HA -0.109 4.351 4.460 0.000 0.000 0.278 366 C C 2.693 177.647 174.990 -0.061 0.000 1.288 366 C CA 0.796 59.783 59.018 -0.051 0.000 1.722 366 C CB -1.139 26.567 27.740 -0.057 0.000 2.017 366 C HN 0.526 nan 8.230 nan 0.000 0.488 367 L N 0.295 121.437 121.223 -0.135 0.000 2.056 367 L HA -0.136 4.204 4.340 0.000 0.000 0.207 367 L C 2.676 179.489 176.870 -0.094 0.000 1.078 367 L CA 1.419 56.185 54.840 -0.123 0.000 0.749 367 L CB -0.711 41.239 42.059 -0.183 0.000 0.901 367 L HN 0.308 nan 8.230 nan 0.000 0.433 368 S N 0.049 115.653 115.700 -0.160 0.000 2.370 368 S HA -0.152 4.318 4.470 0.000 0.000 0.226 368 S C 1.964 176.642 174.600 0.130 0.000 1.033 368 S CA 1.366 59.517 58.200 -0.081 0.000 1.011 368 S CB -0.580 62.389 63.200 -0.386 0.000 0.852 368 S HN 0.621 nan 8.310 nan 0.000 0.457 369 G N 1.196 110.074 108.800 0.130 0.000 2.422 369 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 369 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 369 G C 1.364 176.363 174.900 0.165 0.000 1.140 369 G CA 0.596 45.793 45.100 0.162 0.000 0.775 369 G HN 0.401 nan 8.290 nan 0.000 0.545 370 L N 1.043 122.338 121.223 0.121 0.000 2.017 370 L HA 0.045 4.385 4.340 0.000 0.000 0.208 370 L C 2.864 179.806 176.870 0.121 0.000 1.073 370 L CA 2.392 57.303 54.840 0.118 0.000 0.745 370 L CB -0.863 41.236 42.059 0.066 0.000 0.894 370 L HN 0.209 nan 8.230 nan 0.000 0.432 371 S N -0.735 115.042 115.700 0.128 0.000 2.370 371 S HA -0.156 4.314 4.470 0.000 0.000 0.226 371 S C 2.032 176.804 174.600 0.287 0.000 1.033 371 S CA 1.458 59.774 58.200 0.193 0.000 1.011 371 S CB -0.336 62.999 63.200 0.226 0.000 0.852 371 S HN 0.441 nan 8.310 nan 0.000 0.457 372 I N 1.663 122.415 120.570 0.302 0.000 2.315 372 I HA -0.114 4.056 4.170 0.000 0.000 0.248 372 I C 2.760 179.192 176.117 0.526 0.000 1.117 372 I CA 1.337 62.858 61.300 0.368 0.000 1.404 372 I CB -1.580 36.549 38.000 0.215 0.000 1.071 372 I HN 0.369 nan 8.210 nan 0.000 0.419 373 A N 0.183 123.270 122.820 0.445 0.000 2.015 373 A HA -0.194 4.126 4.320 0.000 0.000 0.219 373 A C 2.197 179.908 177.584 0.211 0.000 1.163 373 A CA 1.212 53.530 52.037 0.468 0.000 0.646 373 A CB -0.412 18.831 19.000 0.405 0.000 0.806 373 A HN 0.520 nan 8.150 nan 0.000 0.448 374 Q N -1.060 118.770 119.800 0.049 0.000 2.302 374 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 374 Q C -0.251 175.582 176.000 -0.278 0.000 0.936 374 Q CA 0.483 56.154 55.803 -0.220 0.000 0.886 374 Q CB 0.180 28.624 28.738 -0.490 0.000 0.986 374 Q HN 0.700 nan 8.270 nan 0.000 0.487 375 H N -0.430 118.762 119.070 0.204 0.000 2.638 375 H HA 0.213 4.769 4.556 0.000 0.000 0.303 375 H C -1.390 174.049 175.328 0.186 0.000 1.034 375 H CA -0.605 55.541 56.048 0.163 0.000 1.225 375 H CB 0.271 30.135 29.762 0.170 0.000 1.394 375 H HN 0.047 nan 8.280 nan 0.000 0.477 376 F N 2.011 121.850 119.950 -0.185 0.000 2.432 376 F HA 0.642 5.169 4.527 0.000 0.000 0.329 376 F C -0.079 175.476 175.800 -0.408 0.000 1.076 376 F CA -0.255 57.280 58.000 -0.776 0.000 1.018 376 F CB 1.855 40.218 39.000 -1.060 0.000 1.201 376 F HN 0.573 nan 8.300 nan 0.000 0.489 377 G N 2.048 109.798 108.800 -1.749 0.000 2.682 377 G HA2 0.431 4.391 3.960 0.000 0.000 0.300 377 G HA3 0.431 4.391 3.960 0.000 0.000 0.300 377 G C -2.021 172.271 174.900 -1.014 0.000 1.396 377 G CA -0.644 43.897 45.100 -0.931 0.000 1.104 377 G HN 0.755 nan 8.290 nan 0.000 0.587 378 S N 1.445 116.777 115.700 -0.614 0.000 2.461 378 S HA 0.627 5.097 4.470 0.000 0.000 0.216 378 S C 0.998 175.501 174.600 -0.161 0.000 1.201 378 S CA 0.970 58.962 58.200 -0.347 0.000 1.171 378 S CB -0.047 63.057 63.200 -0.159 0.000 1.169 378 S HN 2.653 nan 8.310 nan 0.000 0.456 379 G N 4.014 112.734 108.800 -0.134 0.000 2.609 379 G HA2 -0.263 3.697 3.960 0.000 0.000 0.288 379 G HA3 -0.263 3.697 3.960 0.000 0.000 0.288 379 G C 1.067 175.964 174.900 -0.005 0.000 1.211 379 G CA 0.279 45.361 45.100 -0.031 0.000 0.963 379 G HN 1.698 nan 8.290 nan 0.000 0.541 380 A N -0.134 122.701 122.820 0.025 0.000 2.147 380 A HA 0.571 4.891 4.320 0.000 0.000 0.211 380 A C 1.367 178.967 177.584 0.027 0.000 1.160 380 A CA 1.480 53.533 52.037 0.027 0.000 0.781 380 A CB -0.166 18.856 19.000 0.037 0.000 0.842 380 A HN 0.563 nan 8.150 nan 0.000 0.475 381 M N 0.725 120.350 119.600 0.041 0.000 2.235 381 M HA 0.445 4.925 4.480 0.000 0.000 0.351 381 M C -0.809 175.537 176.300 0.077 0.000 1.178 381 M CA -0.087 55.262 55.300 0.082 0.000 1.143 381 M CB 0.683 33.389 32.600 0.177 0.000 1.530 381 M HN -0.013 nan 8.290 nan 0.000 0.461 382 L N 2.900 124.187 121.223 0.106 0.000 2.493 382 L HA 0.440 4.780 4.340 0.000 0.000 0.265 382 L C -1.278 175.705 176.870 0.189 0.000 0.954 382 L CA -0.212 54.694 54.840 0.109 0.000 0.844 382 L CB 1.857 43.947 42.059 0.052 0.000 1.302 382 L HN 0.820 nan 8.230 nan 0.000 0.405 383 H N 1.311 120.422 119.070 0.069 0.000 3.179 383 H HA 0.513 5.069 4.556 0.000 0.000 0.331 383 H C -1.413 173.904 175.328 -0.019 0.000 1.013 383 H CA -0.428 55.591 56.048 -0.049 0.000 1.430 383 H CB 1.278 30.877 29.762 -0.272 0.000 1.895 383 H HN 0.480 nan 8.280 nan 0.000 0.468 384 D N 2.600 122.810 120.400 -0.317 0.000 2.332 384 D HA 0.540 5.180 4.640 0.000 0.000 0.252 384 D C -0.459 175.547 176.300 -0.489 0.000 1.050 384 D CA -0.391 53.448 54.000 -0.268 0.000 0.970 384 D CB 2.079 42.848 40.800 -0.052 0.000 1.141 384 D HN 0.233 nan 8.370 nan 0.000 0.485 385 V N 1.329 121.069 119.914 -0.289 0.000 2.675 385 V HA 0.155 4.275 4.120 0.000 0.000 0.266 385 V C -0.794 175.219 176.094 -0.136 0.000 0.974 385 V CA -0.711 61.465 62.300 -0.207 0.000 0.890 385 V CB 1.626 33.351 31.823 -0.163 0.000 1.055 385 V HN 0.288 nan 8.190 nan 0.000 0.477 386 V N 5.264 125.115 119.914 -0.105 0.000 2.294 386 V HA 0.427 4.547 4.120 0.000 0.000 0.272 386 V C 0.455 176.520 176.094 -0.049 0.000 1.027 386 V CA -0.425 61.830 62.300 -0.076 0.000 0.823 386 V CB 1.245 33.031 31.823 -0.061 0.000 1.030 386 V HN 0.680 nan 8.190 nan 0.000 0.457 387 M N 2.930 122.508 119.600 -0.038 0.000 2.240 387 M HA 0.458 4.938 4.480 0.000 0.000 0.333 387 M C 1.151 177.434 176.300 -0.028 0.000 1.110 387 M CA 1.104 56.385 55.300 -0.033 0.000 1.173 387 M CB 0.317 32.904 32.600 -0.022 0.000 1.458 387 M HN 0.909 nan 8.290 nan 0.000 0.458 388 G N 0.934 109.711 108.800 -0.038 0.000 2.598 388 G HA2 -0.154 3.806 3.960 0.000 0.000 0.244 388 G HA3 -0.154 3.806 3.960 0.000 0.000 0.244 388 G C -0.274 174.610 174.900 -0.027 0.000 1.302 388 G CA -0.253 44.826 45.100 -0.035 0.000 0.903 388 G HN 1.210 nan 8.290 nan 0.000 0.575 389 V N -0.977 118.925 119.914 -0.019 0.000 2.740 389 V HA 0.484 4.604 4.120 0.000 0.000 0.303 389 V C -0.048 176.040 176.094 -0.010 0.000 1.054 389 V CA 0.081 62.372 62.300 -0.014 0.000 1.106 389 V CB 1.104 32.921 31.823 -0.010 0.000 0.957 389 V HN 0.821 nan 8.190 nan 0.000 0.486 390 P HA -0.089 nan 4.420 nan 0.000 0.228 390 P C 0.845 178.147 177.300 0.003 0.000 1.151 390 P CA 1.061 64.159 63.100 -0.004 0.000 0.770 390 P CB 0.306 32.004 31.700 -0.004 0.000 0.786 391 E N -0.099 120.103 120.200 0.002 0.000 2.478 391 E HA -0.057 4.293 4.350 0.000 0.000 0.198 391 E C 1.634 178.243 176.600 0.014 0.000 1.046 391 E CA 0.509 56.913 56.400 0.006 0.000 0.870 391 E CB -0.963 28.737 29.700 0.000 0.000 0.818 391 E HN 0.468 nan 8.360 nan 0.000 0.527 392 N N -0.186 118.522 118.700 0.013 0.000 2.270 392 N HA -0.065 4.675 4.740 0.000 0.000 0.181 392 N C 0.368 175.891 175.510 0.023 0.000 1.016 392 N CA 0.012 53.074 53.050 0.019 0.000 0.870 392 N CB 0.278 38.771 38.487 0.010 0.000 0.979 392 N HN 0.016 nan 8.380 nan 0.000 0.431 393 V N 2.632 122.557 119.914 0.019 0.000 2.584 393 V HA -0.042 4.078 4.120 0.000 0.000 0.303 393 V C -0.090 176.055 176.094 0.085 0.000 1.035 393 V CA 0.558 62.880 62.300 0.037 0.000 1.172 393 V CB -0.146 31.714 31.823 0.063 0.000 0.896 393 V HN 0.080 nan 8.190 nan 0.000 0.486 394 L N 5.749 127.051 121.223 0.132 0.000 2.331 394 L HA 0.548 4.888 4.340 0.000 0.000 0.268 394 L C -0.008 177.006 176.870 0.240 0.000 1.015 394 L CA -1.097 53.830 54.840 0.146 0.000 0.807 394 L CB 1.319 43.439 42.059 0.101 0.000 1.293 394 L HN 0.454 nan 8.230 nan 0.000 0.451 395 Q N 2.133 122.006 119.800 0.120 0.000 2.364 395 Q HA 0.196 4.536 4.340 0.000 0.000 0.267 395 Q C -2.211 173.845 176.000 0.092 0.000 0.999 395 Q CA -1.538 54.308 55.803 0.072 0.000 0.886 395 Q CB 0.345 29.103 28.738 0.035 0.000 1.243 395 Q HN 0.249 nan 8.270 nan 0.000 0.415 396 P HA 0.033 nan 4.420 nan 0.000 0.272 396 P C -0.448 176.938 177.300 0.143 0.000 1.230 396 P CA -0.133 62.974 63.100 0.012 0.000 0.788 396 P CB 0.830 32.419 31.700 -0.185 0.000 0.949 397 T N 0.424 115.111 114.554 0.221 0.000 2.861 397 T HA 0.165 4.515 4.350 0.000 0.000 0.287 397 T C -0.626 174.257 174.700 0.304 0.000 1.003 397 T CA -0.472 61.800 62.100 0.286 0.000 0.977 397 T CB 0.170 69.225 68.868 0.312 0.000 0.996 397 T HN 0.370 nan 8.240 nan 0.000 0.448 398 H N 6.756 125.983 119.070 0.261 0.000 2.955 398 H HA 0.194 4.750 4.556 0.000 0.000 0.290 398 H C -1.549 173.982 175.328 0.338 0.000 1.047 398 H CA -1.633 54.582 56.048 0.279 0.000 1.484 398 H CB 1.728 31.685 29.762 0.325 0.000 1.501 398 H HN 0.447 nan 8.280 nan 0.000 0.521 399 P HA -0.150 nan 4.420 nan 0.000 0.221 399 P C 1.345 178.971 177.300 0.544 0.000 1.145 399 P CA 0.593 63.897 63.100 0.341 0.000 0.795 399 P CB 0.603 32.331 31.700 0.046 0.000 0.775 400 V N -1.460 118.782 119.914 0.547 0.000 2.374 400 V HA -0.134 3.986 4.120 0.000 0.000 0.241 400 V C 2.331 178.663 176.094 0.396 0.000 1.034 400 V CA 1.589 64.080 62.300 0.318 0.000 1.037 400 V CB -1.266 30.551 31.823 -0.010 0.000 0.682 400 V HN -0.026 nan 8.190 nan 0.000 0.463 401 Y N -0.501 120.152 120.300 0.589 0.000 2.503 401 Y HA 0.209 4.759 4.550 0.000 0.000 0.278 401 Y C 1.472 177.610 175.900 0.397 0.000 1.111 401 Y CA 0.407 58.764 58.100 0.428 0.000 1.270 401 Y CB -0.037 38.481 38.460 0.095 0.000 1.063 401 Y HN 0.386 nan 8.280 nan 0.000 0.548 402 N N 0.775 119.785 118.700 0.516 0.000 2.758 402 N HA -0.197 4.543 4.740 0.000 0.000 0.248 402 N C -0.875 174.579 175.510 -0.093 0.000 1.076 402 N CA 0.946 54.095 53.050 0.165 0.000 0.696 402 N CB -1.494 36.905 38.487 -0.146 0.000 0.979 402 N HN 0.620 nan 8.380 nan 0.000 0.550 403 I N -4.486 116.171 120.570 0.145 0.000 3.174 403 I HA 0.759 4.929 4.170 0.000 0.000 0.313 403 I C 1.025 177.299 176.117 0.262 0.000 1.155 403 I CA -1.035 60.345 61.300 0.133 0.000 0.977 403 I CB 1.504 39.565 38.000 0.100 0.000 1.248 403 I HN -0.008 nan 8.210 nan 0.000 0.453 404 G N 2.106 111.051 108.800 0.242 0.000 2.353 404 G HA2 0.272 4.232 3.960 0.000 0.000 0.239 404 G HA3 0.272 4.232 3.960 0.000 0.000 0.239 404 G C -1.971 173.050 174.900 0.203 0.000 1.295 404 G CA -0.707 44.516 45.100 0.206 0.000 0.884 404 G HN 0.596 nan 8.290 nan 0.000 0.537 405 P HA -0.145 nan 4.420 nan 0.000 0.217 405 P C 1.610 179.013 177.300 0.171 0.000 1.148 405 P CA 1.561 64.828 63.100 0.280 0.000 0.828 405 P CB 0.198 32.032 31.700 0.223 0.000 0.783 406 D N -0.519 119.952 120.400 0.120 0.000 2.144 406 D HA -0.175 4.465 4.640 0.000 0.000 0.200 406 D C 1.419 177.764 176.300 0.075 0.000 0.978 406 D CA 1.210 55.261 54.000 0.084 0.000 0.833 406 D CB -0.621 40.218 40.800 0.064 0.000 0.961 406 D HN 0.096 nan 8.370 nan 0.000 0.470 407 K N 0.804 121.251 120.400 0.078 0.000 2.148 407 K HA -0.009 4.311 4.320 0.000 0.000 0.204 407 K C 2.475 179.091 176.600 0.027 0.000 1.050 407 K CA 0.288 56.615 56.287 0.067 0.000 0.942 407 K CB -0.610 31.931 32.500 0.068 0.000 0.724 407 K HN 0.196 nan 8.250 nan 0.000 0.446 408 V N 1.852 121.758 119.914 -0.014 0.000 2.270 408 V HA -0.202 3.918 4.120 0.000 0.000 0.245 408 V C 2.392 178.445 176.094 -0.068 0.000 1.043 408 V CA 1.477 63.689 62.300 -0.147 0.000 1.014 408 V CB -0.418 31.274 31.823 -0.219 0.000 0.645 408 V HN 0.151 nan 8.190 nan 0.000 0.447 409 I N -0.212 120.367 120.570 0.014 0.000 2.208 409 I HA -0.334 3.836 4.170 0.000 0.000 0.245 409 I C 2.679 178.810 176.117 0.024 0.000 1.097 409 I CA 1.963 63.283 61.300 0.033 0.000 1.363 409 I CB -0.421 37.615 38.000 0.061 0.000 1.051 409 I HN 0.405 nan 8.210 nan 0.000 0.413 410 Q N 0.894 120.718 119.800 0.041 0.000 2.084 410 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 410 Q C 2.335 178.344 176.000 0.016 0.000 0.978 410 Q CA 1.879 57.716 55.803 0.057 0.000 0.844 410 Q CB -0.048 28.753 28.738 0.104 0.000 0.898 410 Q HN 0.558 nan 8.270 nan 0.000 0.426 411 A N 0.350 123.184 122.820 0.024 0.000 1.855 411 A HA -0.184 4.136 4.320 0.000 0.000 0.215 411 A C 2.297 179.889 177.584 0.014 0.000 1.191 411 A CA 2.096 54.103 52.037 -0.050 0.000 0.613 411 A CB -1.285 17.783 19.000 0.113 0.000 0.829 411 A HN 0.658 nan 8.150 nan 0.000 0.442 412 T N -3.110 111.451 114.554 0.012 0.000 2.746 412 T HA -0.160 4.190 4.350 0.000 0.000 0.267 412 T C 1.822 176.531 174.700 0.015 0.000 1.039 412 T CA 2.250 64.370 62.100 0.033 0.000 1.142 412 T CB -1.169 67.692 68.868 -0.012 0.000 0.866 412 T HN 0.291 nan 8.240 nan 0.000 0.444 413 T N 0.754 115.299 114.554 -0.014 0.000 2.720 413 T HA -0.138 4.212 4.350 0.000 0.000 0.268 413 T C 1.703 176.351 174.700 -0.086 0.000 1.037 413 T CA 1.887 63.969 62.100 -0.029 0.000 1.144 413 T CB -0.585 68.277 68.868 -0.011 0.000 0.864 413 T HN 0.798 nan 8.240 nan 0.000 0.444 414 H N 0.111 119.016 119.070 -0.274 0.000 2.326 414 H HA 0.031 4.587 4.556 0.000 0.000 0.301 414 H C 1.673 176.726 175.328 -0.459 0.000 1.081 414 H CA 1.550 57.319 56.048 -0.466 0.000 1.334 414 H CB -0.513 28.685 29.762 -0.940 0.000 1.385 414 H HN 0.418 nan 8.280 nan 0.000 0.504 415 F N -0.121 119.650 119.950 -0.298 0.000 2.604 415 F HA 0.010 4.537 4.527 0.000 0.000 0.298 415 F C 1.971 177.649 175.800 -0.202 0.000 1.131 415 F CA 0.264 58.104 58.000 -0.265 0.000 1.457 415 F CB 0.043 38.958 39.000 -0.142 0.000 1.095 415 F HN 0.164 nan 8.300 nan 0.000 0.574 416 L N -0.334 120.868 121.223 -0.036 0.000 2.478 416 L HA -0.132 4.208 4.340 0.000 0.000 0.223 416 L C 1.853 178.676 176.870 -0.078 0.000 1.140 416 L CA 0.769 55.589 54.840 -0.034 0.000 0.842 416 L CB -0.391 41.655 42.059 -0.022 0.000 0.953 416 L HN 0.237 nan 8.230 nan 0.000 0.452 417 Q N -0.248 119.455 119.800 -0.161 0.000 2.378 417 Q HA -0.041 4.299 4.340 0.000 0.000 0.205 417 Q C 0.120 176.042 176.000 -0.131 0.000 0.954 417 Q CA 0.631 56.338 55.803 -0.160 0.000 0.901 417 Q CB 0.148 28.741 28.738 -0.242 0.000 0.981 417 Q HN 0.249 nan 8.270 nan 0.000 0.483 418 K N 1.591 121.918 120.400 -0.121 0.000 2.110 418 K HA 0.279 4.599 4.320 0.000 0.000 0.263 418 K C -2.433 174.149 176.600 -0.030 0.000 0.975 418 K CA -2.145 54.105 56.287 -0.061 0.000 0.895 418 K CB 0.839 33.330 32.500 -0.015 0.000 1.060 418 K HN -0.121 nan 8.250 nan 0.000 0.448 419 P HA 0.135 nan 4.420 nan 0.000 0.284 419 P C -0.559 176.721 177.300 -0.034 0.000 1.258 419 P CA -0.599 62.484 63.100 -0.028 0.000 0.824 419 P CB 0.929 32.612 31.700 -0.029 0.000 1.038 420 V N 4.269 124.156 119.914 -0.044 0.000 2.540 420 V HA 0.012 4.132 4.120 0.000 0.000 0.297 420 V C -1.731 174.291 176.094 -0.120 0.000 1.024 420 V CA -0.653 61.605 62.300 -0.070 0.000 1.105 420 V CB -0.717 31.069 31.823 -0.063 0.000 0.938 420 V HN 0.586 nan 8.190 nan 0.000 0.482 421 P HA 0.065 nan 4.420 nan 0.000 0.261 421 P C 0.854 177.885 177.300 -0.448 0.000 1.183 421 P CA 0.549 63.492 63.100 -0.262 0.000 0.761 421 P CB 0.678 32.209 31.700 -0.282 0.000 0.785 422 G N 2.457 111.077 108.800 -0.301 0.000 2.656 422 G HA2 0.195 4.155 3.960 0.000 0.000 0.211 422 G HA3 0.195 4.155 3.960 0.000 0.000 0.211 422 G C 0.114 174.922 174.900 -0.153 0.000 1.137 422 G CA -0.052 44.901 45.100 -0.246 0.000 0.802 422 G HN 0.568 nan 8.290 nan 0.000 0.527 423 F N 0.000 119.950 119.950 0.000 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 423 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574