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 1lbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.763 176.870 -0.178 0.000 1.165 1 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 1 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 2 P HA 0.565 nan 4.420 nan 0.000 0.269 2 P C -1.115 176.108 177.300 -0.129 0.000 1.215 2 P CA -0.193 62.812 63.100 -0.158 0.000 0.780 2 P CB 0.824 32.367 31.700 -0.262 0.000 0.898 3 S N -0.429 115.229 115.700 -0.070 0.000 2.732 3 S HA 0.872 5.337 4.470 -0.007 0.000 0.293 3 S C 0.079 174.643 174.600 -0.060 0.000 1.159 3 S CA -0.106 58.052 58.200 -0.070 0.000 0.847 3 S CB 1.544 64.713 63.200 -0.052 0.000 1.169 3 S HN 0.945 nan 8.310 nan 0.000 0.501 4 G N 0.681 109.446 108.800 -0.059 0.000 2.482 4 G HA2 0.024 3.979 3.960 -0.007 0.000 0.214 4 G HA3 0.024 3.979 3.960 -0.007 0.000 0.214 4 G C -0.291 174.565 174.900 -0.072 0.000 1.271 4 G CA -0.328 44.738 45.100 -0.056 0.000 0.944 4 G HN 1.418 nan 8.290 nan 0.000 0.568 5 S N 0.797 116.452 115.700 -0.076 0.000 2.603 5 S HA 0.509 4.975 4.470 -0.007 0.000 0.268 5 S C -0.094 174.419 174.600 -0.146 0.000 1.317 5 S CA -0.260 57.885 58.200 -0.091 0.000 1.012 5 S CB 1.025 64.178 63.200 -0.079 0.000 0.926 5 S HN 0.621 nan 8.310 nan 0.000 0.539 6 D N 2.250 122.562 120.400 -0.146 0.000 2.382 6 D HA 0.351 4.986 4.640 -0.007 0.000 0.245 6 D C -2.099 174.005 176.300 -0.326 0.000 1.120 6 D CA -1.043 52.821 54.000 -0.227 0.000 0.890 6 D CB 0.144 40.937 40.800 -0.013 0.000 1.201 6 D HN 0.174 nan 8.370 nan 0.000 0.433 7 P HA 0.228 nan 4.420 nan 0.000 0.272 7 P C -0.928 176.252 177.300 -0.200 0.000 1.230 7 P CA -0.401 62.440 63.100 -0.431 0.000 0.788 7 P CB 0.574 31.780 31.700 -0.824 0.000 0.949 8 A N 1.578 124.359 122.820 -0.066 0.000 2.386 8 A HA 0.363 4.678 4.320 -0.007 0.000 0.248 8 A C -0.367 177.293 177.584 0.128 0.000 1.082 8 A CA -0.104 51.910 52.037 -0.038 0.000 0.789 8 A CB -0.463 18.547 19.000 0.016 0.000 1.025 8 A HN 0.336 nan 8.150 nan 0.000 0.490 9 F N 1.136 121.172 119.950 0.143 0.000 2.412 9 F HA 0.243 4.765 4.527 -0.008 0.000 0.348 9 F C 1.893 177.748 175.800 0.093 0.000 1.102 9 F CA -0.036 58.039 58.000 0.127 0.000 1.196 9 F CB 1.309 40.337 39.000 0.046 0.000 1.144 9 F HN 0.661 nan 8.300 nan 0.000 0.541 10 S N 1.271 117.156 115.700 0.308 0.000 2.446 10 S HA 0.036 4.501 4.470 -0.007 0.000 0.225 10 S C 0.543 175.209 174.600 0.110 0.000 1.016 10 S CA 0.101 58.407 58.200 0.177 0.000 0.943 10 S CB -0.083 63.210 63.200 0.154 0.000 0.786 10 S HN 0.582 nan 8.310 nan 0.000 0.508 11 Q N 2.065 121.906 119.800 0.068 0.000 2.214 11 Q HA 0.535 4.870 4.340 -0.007 0.000 0.251 11 Q C -2.804 173.181 176.000 -0.024 0.000 0.936 11 Q CA -2.483 53.307 55.803 -0.022 0.000 0.894 11 Q CB 0.362 29.013 28.738 -0.145 0.000 1.252 11 Q HN 0.209 nan 8.270 nan 0.000 0.448 12 P HA 0.068 nan 4.420 nan 0.000 0.271 12 P C 0.544 177.804 177.300 -0.067 0.000 1.216 12 P CA -0.101 62.991 63.100 -0.013 0.000 0.776 12 P CB 0.805 32.499 31.700 -0.010 0.000 0.881 13 K N 1.899 122.287 120.400 -0.020 0.000 2.103 13 K HA -0.171 4.144 4.320 -0.007 0.000 0.207 13 K C 1.733 178.285 176.600 -0.081 0.000 1.048 13 K CA 2.117 58.372 56.287 -0.053 0.000 0.930 13 K CB -0.312 32.207 32.500 0.032 0.000 0.716 13 K HN 0.550 nan 8.250 nan 0.000 0.444 14 S N 0.070 115.745 115.700 -0.043 0.000 2.383 14 S HA -0.132 4.333 4.470 -0.007 0.000 0.229 14 S C 2.022 176.596 174.600 -0.044 0.000 1.030 14 S CA 1.507 59.687 58.200 -0.032 0.000 1.002 14 S CB -0.615 62.578 63.200 -0.012 0.000 0.829 14 S HN 0.113 nan 8.310 nan 0.000 0.467 15 V N 2.217 122.089 119.914 -0.069 0.000 2.453 15 V HA -0.039 4.077 4.120 -0.007 0.000 0.247 15 V C 2.433 178.450 176.094 -0.128 0.000 1.048 15 V CA 1.456 63.721 62.300 -0.059 0.000 1.049 15 V CB -0.848 30.940 31.823 -0.058 0.000 0.672 15 V HN 0.460 nan 8.190 nan 0.000 0.457 16 L N -0.418 120.597 121.223 -0.348 0.000 2.141 16 L HA -0.119 4.216 4.340 -0.007 0.000 0.209 16 L C 2.244 179.009 176.870 -0.174 0.000 1.094 16 L CA 1.254 55.744 54.840 -0.583 0.000 0.763 16 L CB -0.720 40.907 42.059 -0.721 0.000 0.908 16 L HN 0.305 nan 8.230 nan 0.000 0.437 17 D N 0.606 120.943 120.400 -0.106 0.000 2.178 17 D HA -0.100 4.535 4.640 -0.007 0.000 0.202 17 D C 2.232 178.536 176.300 0.007 0.000 0.974 17 D CA 1.383 55.359 54.000 -0.040 0.000 0.841 17 D CB 0.144 40.923 40.800 -0.035 0.000 0.953 17 D HN 0.298 nan 8.370 nan 0.000 0.478 18 A N 0.587 123.427 122.820 0.032 0.000 2.121 18 A HA 0.037 4.353 4.320 -0.007 0.000 0.218 18 A C 2.211 179.849 177.584 0.091 0.000 1.154 18 A CA 1.581 53.650 52.037 0.053 0.000 0.679 18 A CB -0.524 18.509 19.000 0.054 0.000 0.795 18 A HN 0.280 nan 8.150 nan 0.000 0.458 19 G N -1.357 107.556 108.800 0.188 0.000 2.777 19 G HA2 0.333 4.289 3.960 -0.007 0.000 0.211 19 G HA3 0.333 4.289 3.960 -0.007 0.000 0.211 19 G C 0.349 175.309 174.900 0.100 0.000 1.149 19 G CA 0.191 45.400 45.100 0.182 0.000 0.785 19 G HN 0.420 nan 8.290 nan 0.000 0.536 20 L N 1.636 122.887 121.223 0.047 0.000 2.275 20 L HA 0.717 5.053 4.340 -0.007 0.000 0.288 20 L C -0.826 175.937 176.870 -0.178 0.000 1.046 20 L CA -0.101 54.703 54.840 -0.060 0.000 0.805 20 L CB 1.942 43.975 42.059 -0.043 0.000 1.193 20 L HN -0.134 nan 8.230 nan 0.000 0.426 21 T N 3.852 118.153 114.554 -0.421 0.000 2.993 21 T HA 0.491 4.837 4.350 -0.007 0.000 0.312 21 T C -1.151 172.967 174.700 -0.970 0.000 1.115 21 T CA -0.393 61.359 62.100 -0.578 0.000 1.027 21 T CB 1.066 69.632 68.868 -0.504 0.000 1.116 21 T HN 0.651 nan 8.240 nan 0.000 0.464 22 c N 2.043 120.273 118.600 -0.616 0.000 2.529 22 c HA 0.586 5.152 4.570 -0.007 0.000 0.329 22 c C 0.303 174.186 174.090 -0.346 0.000 1.194 22 c CA -0.897 55.119 56.329 -0.522 0.000 1.779 22 c CB 1.416 43.786 42.510 -0.233 0.000 2.322 22 c HN 0.931 nan 8.230 nan 0.000 0.500 23 Q N 0.970 120.685 119.800 -0.142 0.000 2.307 23 Q HA 0.415 4.750 4.340 -0.007 0.000 0.259 23 Q C 1.000 177.038 176.000 0.063 0.000 0.998 23 Q CA 0.960 56.828 55.803 0.108 0.000 0.923 23 Q CB 0.305 29.230 28.738 0.312 0.000 1.196 23 Q HN 1.196 nan 8.270 nan 0.000 0.416 24 G N 2.563 111.394 108.800 0.051 0.000 2.179 24 G HA2 -0.188 3.767 3.960 -0.007 0.000 0.257 24 G HA3 -0.188 3.767 3.960 -0.007 0.000 0.257 24 G C -0.129 174.778 174.900 0.012 0.000 1.010 24 G CA 0.277 45.399 45.100 0.036 0.000 0.736 24 G HN 1.072 nan 8.290 nan 0.000 0.513 25 A N -1.768 121.043 122.820 -0.014 0.000 2.586 25 A HA 0.925 5.241 4.320 -0.007 0.000 0.290 25 A C -0.244 177.310 177.584 -0.049 0.000 1.086 25 A CA 0.614 52.636 52.037 -0.025 0.000 0.665 25 A CB 1.005 19.994 19.000 -0.019 0.000 1.279 25 A HN 1.735 nan 8.150 nan 0.000 0.423 26 S N -0.154 115.523 115.700 -0.040 0.000 2.501 26 S HA 0.656 5.121 4.470 -0.007 0.000 0.301 26 S C -2.075 172.498 174.600 -0.046 0.000 1.096 26 S CA -1.622 56.550 58.200 -0.045 0.000 1.063 26 S CB 1.283 64.466 63.200 -0.029 0.000 1.042 26 S HN 0.333 nan 8.310 nan 0.000 0.494 27 P HA -0.059 nan 4.420 nan 0.000 0.221 27 P C 1.048 178.334 177.300 -0.023 0.000 1.145 27 P CA 0.880 63.955 63.100 -0.041 0.000 0.795 27 P CB 0.004 31.678 31.700 -0.043 0.000 0.775 28 S N -3.109 112.578 115.700 -0.021 0.000 2.603 28 S HA 0.133 4.598 4.470 -0.007 0.000 0.220 28 S C 1.158 175.748 174.600 -0.016 0.000 0.967 28 S CA 0.268 58.460 58.200 -0.014 0.000 0.920 28 S CB -0.431 62.763 63.200 -0.010 0.000 0.773 28 S HN 0.004 nan 8.310 nan 0.000 0.529 29 S N 0.287 115.975 115.700 -0.019 0.000 2.646 29 S HA 0.328 4.793 4.470 -0.007 0.000 0.217 29 S C -0.634 173.956 174.600 -0.018 0.000 0.836 29 S CA -0.451 57.738 58.200 -0.018 0.000 1.094 29 S CB 0.224 63.415 63.200 -0.015 0.000 1.557 29 S HN 0.344 nan 8.310 nan 0.000 0.449 30 V N 1.819 121.722 119.914 -0.019 0.000 2.716 30 V HA 0.831 4.947 4.120 -0.007 0.000 0.304 30 V C -0.074 176.015 176.094 -0.007 0.000 1.053 30 V CA -0.071 62.222 62.300 -0.012 0.000 0.984 30 V CB 1.883 33.698 31.823 -0.014 0.000 1.021 30 V HN 0.497 nan 8.190 nan 0.000 0.467 31 S N 4.346 120.048 115.700 0.004 0.000 2.473 31 S HA 0.518 4.984 4.470 -0.007 0.000 0.307 31 S C -0.222 174.393 174.600 0.024 0.000 1.094 31 S CA -0.592 57.610 58.200 0.003 0.000 1.070 31 S CB 0.846 64.043 63.200 -0.004 0.000 1.019 31 S HN 0.974 nan 8.310 nan 0.000 0.480 32 K N 2.702 123.118 120.400 0.026 0.000 3.451 32 K HA -0.091 4.225 4.320 -0.007 0.000 0.273 32 K C -2.609 174.094 176.600 0.172 0.000 0.944 32 K CA 0.623 56.948 56.287 0.064 0.000 0.734 32 K CB -1.028 31.455 32.500 -0.029 0.000 1.437 32 K HN 0.504 nan 8.250 nan 0.000 0.454 33 P HA 0.260 nan 4.420 nan 0.000 0.277 33 P C -0.433 176.951 177.300 0.140 0.000 1.240 33 P CA -0.416 62.761 63.100 0.129 0.000 0.798 33 P CB 1.063 32.800 31.700 0.062 0.000 0.979 34 I N 2.263 122.875 120.570 0.070 0.000 2.512 34 I HA 0.262 4.428 4.170 -0.007 0.000 0.287 34 I C -1.329 174.766 176.117 -0.037 0.000 1.069 34 I CA -1.415 59.854 61.300 -0.053 0.000 1.056 34 I CB 1.669 39.518 38.000 -0.252 0.000 1.229 34 I HN 0.104 nan 8.210 nan 0.000 0.429 35 L N 8.494 129.691 121.223 -0.043 0.000 2.290 35 L HA 0.505 4.840 4.340 -0.007 0.000 0.284 35 L C -1.283 175.552 176.870 -0.058 0.000 1.078 35 L CA 0.085 54.914 54.840 -0.018 0.000 0.815 35 L CB 0.972 43.033 42.059 0.003 0.000 1.162 35 L HN 0.507 nan 8.230 nan 0.000 0.435 36 L N 6.199 127.401 121.223 -0.035 0.000 2.296 36 L HA 0.553 4.888 4.340 -0.007 0.000 0.286 36 L C -0.742 176.176 176.870 0.080 0.000 1.023 36 L CA -0.852 53.870 54.840 -0.196 0.000 0.812 36 L CB 1.681 43.428 42.059 -0.521 0.000 1.223 36 L HN 0.284 nan 8.230 nan 0.000 0.421 37 V N 4.616 124.625 119.914 0.159 0.000 2.357 37 V HA 0.374 4.490 4.120 -0.007 0.000 0.284 37 V C -1.894 174.520 176.094 0.533 0.000 1.018 37 V CA -1.656 60.825 62.300 0.301 0.000 0.841 37 V CB 1.398 33.333 31.823 0.186 0.000 0.991 37 V HN 0.596 nan 8.190 nan 0.000 0.437 38 P HA 0.214 nan 4.420 nan 0.000 0.273 38 P C 0.208 177.598 177.300 0.149 0.000 1.250 38 P CA 0.154 63.450 63.100 0.327 0.000 0.793 38 P CB 1.087 32.906 31.700 0.199 0.000 1.011 39 G N -0.089 108.731 108.800 0.034 0.000 2.535 39 G HA2 0.360 4.316 3.960 -0.007 0.000 0.303 39 G HA3 0.360 4.316 3.960 -0.007 0.000 0.303 39 G C -0.525 174.265 174.900 -0.184 0.000 1.237 39 G CA -0.401 44.519 45.100 -0.300 0.000 0.986 39 G HN 0.431 nan 8.290 nan 0.000 0.494 40 T N -0.173 114.243 114.554 -0.230 0.000 2.928 40 T HA 0.391 4.737 4.350 -0.007 0.000 0.305 40 T C 1.426 176.088 174.700 -0.064 0.000 1.035 40 T CA 1.318 63.350 62.100 -0.114 0.000 1.145 40 T CB 0.835 69.628 68.868 -0.125 0.000 0.963 40 T HN 1.833 nan 8.240 nan 0.000 0.545 41 G N 2.207 111.018 108.800 0.018 0.000 2.143 41 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.248 41 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.248 41 G C 0.266 175.208 174.900 0.069 0.000 0.991 41 G CA 0.374 45.496 45.100 0.036 0.000 0.689 41 G HN 1.297 nan 8.290 nan 0.000 0.522 42 T N -3.033 111.615 114.554 0.158 0.000 2.812 42 T HA 0.836 5.181 4.350 -0.007 0.000 0.294 42 T C -0.035 174.804 174.700 0.230 0.000 1.159 42 T CA 0.465 62.679 62.100 0.190 0.000 1.008 42 T CB 2.254 71.187 68.868 0.107 0.000 1.289 42 T HN 1.337 nan 8.240 nan 0.000 0.514 43 T N -2.187 112.480 114.554 0.188 0.000 2.949 43 T HA 0.648 4.993 4.350 -0.007 0.000 0.287 43 T C 1.672 176.406 174.700 0.056 0.000 1.034 43 T CA -0.197 61.969 62.100 0.111 0.000 1.018 43 T CB 1.022 69.953 68.868 0.105 0.000 1.135 43 T HN 0.978 nan 8.240 nan 0.000 0.532 44 G N 0.965 109.823 108.800 0.097 0.000 2.514 44 G HA2 -0.107 3.849 3.960 -0.007 0.000 0.217 44 G HA3 -0.107 3.849 3.960 -0.007 0.000 0.217 44 G C -0.956 173.829 174.900 -0.191 0.000 1.198 44 G CA 0.938 46.096 45.100 0.097 0.000 0.780 44 G HN 0.649 nan 8.290 nan 0.000 0.565 45 P HA -0.051 nan 4.420 nan 0.000 0.217 45 P C 1.931 179.101 177.300 -0.218 0.000 1.150 45 P CA 1.229 64.073 63.100 -0.426 0.000 0.832 45 P CB -0.046 31.444 31.700 -0.349 0.000 0.787 46 Q N -0.914 118.807 119.800 -0.131 0.000 2.135 46 Q HA -0.117 4.219 4.340 -0.007 0.000 0.204 46 Q C 2.131 178.024 176.000 -0.179 0.000 0.981 46 Q CA 1.665 57.407 55.803 -0.101 0.000 0.856 46 Q CB -0.447 28.283 28.738 -0.013 0.000 0.902 46 Q HN 0.232 nan 8.270 nan 0.000 0.425 47 S N -0.583 114.943 115.700 -0.290 0.000 2.406 47 S HA 0.006 4.472 4.470 -0.007 0.000 0.224 47 S C 1.062 175.173 174.600 -0.816 0.000 1.030 47 S CA 0.802 58.641 58.200 -0.601 0.000 0.958 47 S CB 0.121 62.782 63.200 -0.897 0.000 0.811 47 S HN 0.294 nan 8.310 nan 0.000 0.489 48 F N 1.199 121.090 119.950 -0.098 0.000 2.752 48 F HA 0.214 4.737 4.527 -0.006 0.000 0.310 48 F C 1.514 177.228 175.800 -0.143 0.000 1.097 48 F CA -0.376 57.569 58.000 -0.091 0.000 1.238 48 F CB -0.243 38.752 39.000 -0.007 0.000 1.061 48 F HN 0.089 nan 8.300 nan 0.000 0.591 49 D N -0.030 120.327 120.400 -0.072 0.000 2.378 49 D HA -0.118 4.517 4.640 -0.007 0.000 0.222 49 D C 1.475 177.720 176.300 -0.091 0.000 0.980 49 D CA 1.238 55.176 54.000 -0.104 0.000 0.907 49 D CB -0.681 40.022 40.800 -0.162 0.000 0.899 49 D HN 0.297 nan 8.370 nan 0.000 0.527 50 S N -1.588 114.047 115.700 -0.108 0.000 2.539 50 S HA 0.159 4.625 4.470 -0.007 0.000 0.221 50 S C 0.709 175.209 174.600 -0.167 0.000 0.987 50 S CA 0.042 58.162 58.200 -0.133 0.000 0.929 50 S CB -0.406 62.706 63.200 -0.147 0.000 0.832 50 S HN 0.493 nan 8.310 nan 0.000 0.492 51 N N -0.629 117.986 118.700 -0.143 0.000 3.234 51 N HA 0.249 4.984 4.740 -0.007 0.000 0.237 51 N C 0.653 176.012 175.510 -0.252 0.000 1.372 51 N CA -0.515 52.383 53.050 -0.253 0.000 1.273 51 N CB -0.630 37.694 38.487 -0.272 0.000 0.973 51 N HN 0.201 nan 8.380 nan 0.000 0.898 52 W N 0.876 122.206 121.300 0.049 0.000 2.699 52 W HA 0.397 5.054 4.660 -0.005 0.000 0.249 52 W C 1.511 178.043 176.519 0.022 0.000 1.280 52 W CA 0.036 57.403 57.345 0.036 0.000 1.345 52 W CB -0.114 29.341 29.460 -0.008 0.000 1.128 52 W HN 0.190 nan 8.180 nan 0.000 0.642 53 I N 1.412 122.100 120.570 0.197 0.000 2.193 53 I HA -0.198 3.967 4.170 -0.007 0.000 0.240 53 I C -0.181 176.004 176.117 0.113 0.000 1.084 53 I CA 1.054 62.442 61.300 0.147 0.000 1.365 53 I CB -1.567 36.462 38.000 0.050 0.000 1.064 53 I HN -0.202 nan 8.210 nan 0.000 0.410 54 P HA -0.099 nan 4.420 nan 0.000 0.220 54 P C 1.967 179.263 177.300 -0.006 0.000 1.152 54 P CA 1.392 64.494 63.100 0.003 0.000 0.812 54 P CB 0.070 31.737 31.700 -0.055 0.000 0.792 55 L N 0.586 121.769 121.223 -0.067 0.000 2.027 55 L HA -0.127 4.209 4.340 -0.007 0.000 0.206 55 L C 2.877 179.856 176.870 0.182 0.000 1.074 55 L CA 2.195 56.985 54.840 -0.083 0.000 0.745 55 L CB -1.198 40.587 42.059 -0.457 0.000 0.898 55 L HN 0.100 nan 8.230 nan 0.000 0.433 56 S N -1.857 114.028 115.700 0.307 0.000 2.447 56 S HA -0.138 4.327 4.470 -0.007 0.000 0.233 56 S C 1.868 176.681 174.600 0.354 0.000 1.006 56 S CA 1.375 59.814 58.200 0.399 0.000 0.957 56 S CB -0.552 62.839 63.200 0.318 0.000 0.773 56 S HN 0.329 nan 8.310 nan 0.000 0.507 57 T N 2.494 117.187 114.554 0.232 0.000 2.821 57 T HA -0.046 4.299 4.350 -0.007 0.000 0.267 57 T C 1.889 176.675 174.700 0.143 0.000 1.046 57 T CA 1.465 63.672 62.100 0.180 0.000 1.139 57 T CB -0.341 68.604 68.868 0.128 0.000 0.871 57 T HN 0.568 nan 8.240 nan 0.000 0.454 58 Q N 0.293 120.171 119.800 0.130 0.000 2.291 58 Q HA 0.115 4.450 4.340 -0.007 0.000 0.205 58 Q C 1.787 177.865 176.000 0.130 0.000 0.970 58 Q CA 0.756 56.620 55.803 0.100 0.000 0.876 58 Q CB -0.206 28.572 28.738 0.067 0.000 0.935 58 Q HN 0.464 nan 8.270 nan 0.000 0.455 59 L N -0.747 120.604 121.223 0.213 0.000 2.591 59 L HA 0.160 4.496 4.340 -0.007 0.000 0.228 59 L C 0.914 177.793 176.870 0.016 0.000 1.133 59 L CA 0.303 55.269 54.840 0.210 0.000 0.880 59 L CB 0.133 42.448 42.059 0.427 0.000 1.033 59 L HN 0.371 nan 8.230 nan 0.000 0.450 60 G N -1.151 107.657 108.800 0.013 0.000 2.132 60 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.234 60 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.234 60 G C -0.158 174.621 174.900 -0.201 0.000 0.989 60 G CA -0.394 44.634 45.100 -0.120 0.000 0.676 60 G HN 0.255 nan 8.290 nan 0.000 0.522 61 Y N -0.091 120.254 120.300 0.075 0.000 2.488 61 Y HA 0.670 5.215 4.550 -0.009 0.000 0.325 61 Y C 0.995 176.938 175.900 0.072 0.000 1.204 61 Y CA -0.413 57.728 58.100 0.069 0.000 1.229 61 Y CB 1.595 40.105 38.460 0.083 0.000 1.274 61 Y HN 0.015 nan 8.280 nan 0.000 0.493 62 T N 4.977 119.675 114.554 0.241 0.000 2.801 62 T HA 0.265 4.611 4.350 -0.007 0.000 0.306 62 T C -2.749 172.050 174.700 0.165 0.000 1.020 62 T CA -1.619 60.575 62.100 0.156 0.000 0.948 62 T CB 0.479 69.401 68.868 0.089 0.000 0.962 62 T HN 0.237 nan 8.240 nan 0.000 0.465 63 P HA 0.317 nan 4.420 nan 0.000 0.271 63 P C -0.665 176.753 177.300 0.197 0.000 1.220 63 P CA -0.299 62.944 63.100 0.238 0.000 0.768 63 P CB 0.458 32.358 31.700 0.333 0.000 0.848 64 c N 3.888 122.554 118.600 0.112 0.000 2.848 64 c HA 0.852 5.418 4.570 -0.007 0.000 0.317 64 c C -0.584 173.560 174.090 0.091 0.000 1.260 64 c CA -0.049 56.197 56.329 -0.139 0.000 1.656 64 c CB 1.130 43.557 42.510 -0.138 0.000 2.174 64 c HN 0.885 nan 8.230 nan 0.000 0.479 65 W N 0.784 122.111 121.300 0.044 0.000 3.146 65 W HA 0.763 5.418 4.660 -0.008 0.000 0.319 65 W C -1.487 175.075 176.519 0.072 0.000 1.258 65 W CA -1.235 56.149 57.345 0.066 0.000 1.189 65 W CB -0.090 29.447 29.460 0.127 0.000 1.412 65 W HN 0.773 nan 8.180 nan 0.000 0.567 66 I N 0.238 120.996 120.570 0.312 0.000 2.562 66 I HA 0.813 4.979 4.170 -0.007 0.000 0.301 66 I C -0.373 175.860 176.117 0.192 0.000 1.003 66 I CA -1.058 60.353 61.300 0.185 0.000 1.127 66 I CB 2.318 40.396 38.000 0.131 0.000 1.304 66 I HN 0.416 nan 8.210 nan 0.000 0.446 67 S N 4.718 120.445 115.700 0.045 0.000 2.060 67 S HA 0.400 4.866 4.470 -0.007 0.000 0.156 67 S C -2.460 171.936 174.600 -0.340 0.000 1.690 67 S CA -0.892 57.280 58.200 -0.047 0.000 1.238 67 S CB 0.231 63.463 63.200 0.053 0.000 1.150 67 S HN 0.541 nan 8.310 nan 0.000 0.437 68 P HA 0.179 nan 4.420 nan 0.000 0.266 68 P C -2.501 174.530 177.300 -0.448 0.000 1.215 68 P CA -0.922 61.654 63.100 -0.872 0.000 0.763 68 P CB -0.042 31.291 31.700 -0.613 0.000 0.806 69 P HA 0.276 nan 4.420 nan 0.000 0.284 69 P C -2.667 174.542 177.300 -0.152 0.000 1.253 69 P CA -2.039 60.894 63.100 -0.279 0.000 0.800 69 P CB 0.463 32.038 31.700 -0.209 0.000 0.961 70 P HA 0.330 nan 4.420 nan 0.000 0.303 70 P C -0.570 176.675 177.300 -0.091 0.000 1.370 70 P CA -0.774 62.190 63.100 -0.226 0.000 0.854 70 P CB 0.209 31.881 31.700 -0.046 0.000 0.946 71 F N 2.535 122.459 119.950 -0.043 0.000 3.004 71 F HA -0.239 4.283 4.527 -0.007 0.000 0.264 71 F C 1.187 176.958 175.800 -0.048 0.000 0.979 71 F CA 0.257 58.233 58.000 -0.040 0.000 0.896 71 F CB -1.926 37.056 39.000 -0.029 0.000 0.813 71 F HN 0.320 nan 8.300 nan 0.000 0.804 72 M N -1.979 117.633 119.600 0.020 0.000 2.612 72 M HA -0.298 4.178 4.480 -0.007 0.000 0.194 72 M C 0.915 177.224 176.300 0.016 0.000 0.530 72 M CA 0.899 56.199 55.300 -0.001 0.000 0.548 72 M CB -1.981 30.621 32.600 0.003 0.000 2.013 72 M HN 0.596 nan 8.290 nan 0.000 0.711 73 L N -1.748 119.501 121.223 0.042 0.000 2.477 73 L HA 0.076 4.412 4.340 -0.007 0.000 0.220 73 L C 1.309 178.199 176.870 0.033 0.000 1.106 73 L CA 0.167 55.035 54.840 0.047 0.000 0.851 73 L CB -0.082 42.029 42.059 0.086 0.000 0.994 73 L HN 0.344 nan 8.230 nan 0.000 0.462 74 N N 0.098 118.809 118.700 0.018 0.000 2.413 74 N HA -0.006 4.729 4.740 -0.007 0.000 0.266 74 N C -0.327 175.187 175.510 0.006 0.000 1.238 74 N CA -0.405 52.655 53.050 0.018 0.000 0.972 74 N CB 0.455 38.953 38.487 0.018 0.000 1.210 74 N HN -0.111 nan 8.380 nan 0.000 0.547 75 D N -0.416 119.986 120.400 0.003 0.000 2.772 75 D HA -0.093 4.543 4.640 -0.007 0.000 0.227 75 D C 0.475 176.753 176.300 -0.037 0.000 1.114 75 D CA 0.695 54.681 54.000 -0.023 0.000 0.832 75 D CB 0.352 41.144 40.800 -0.014 0.000 1.154 75 D HN 0.444 nan 8.370 nan 0.000 0.514 76 T N 3.807 118.300 114.554 -0.101 0.000 2.881 76 T HA -0.197 4.148 4.350 -0.007 0.000 0.270 76 T C 1.726 176.333 174.700 -0.156 0.000 1.068 76 T CA 1.266 63.281 62.100 -0.142 0.000 1.131 76 T CB -0.004 68.720 68.868 -0.241 0.000 0.871 76 T HN 0.536 nan 8.240 nan 0.000 0.479 77 Q N 0.108 119.803 119.800 -0.175 0.000 2.224 77 Q HA -0.005 4.331 4.340 -0.007 0.000 0.203 77 Q C 2.401 178.509 176.000 0.180 0.000 0.970 77 Q CA 0.831 56.638 55.803 0.007 0.000 0.865 77 Q CB -0.148 28.624 28.738 0.057 0.000 0.922 77 Q HN 0.362 nan 8.270 nan 0.000 0.445 78 V N 1.336 121.317 119.914 0.112 0.000 2.446 78 V HA -0.172 3.944 4.120 -0.007 0.000 0.244 78 V C 1.575 177.785 176.094 0.194 0.000 1.039 78 V CA 1.314 63.701 62.300 0.145 0.000 1.045 78 V CB -0.395 31.500 31.823 0.120 0.000 0.681 78 V HN 0.370 nan 8.190 nan 0.000 0.459 79 N N 0.330 119.124 118.700 0.157 0.000 2.205 79 N HA -0.150 4.586 4.740 -0.007 0.000 0.186 79 N C 1.813 177.433 175.510 0.184 0.000 1.015 79 N CA 1.870 55.022 53.050 0.169 0.000 0.862 79 N CB -0.559 37.960 38.487 0.053 0.000 0.986 79 N HN 0.427 nan 8.380 nan 0.000 0.429 80 T N 1.173 115.822 114.554 0.158 0.000 2.867 80 T HA -0.046 4.300 4.350 -0.007 0.000 0.268 80 T C 1.610 176.331 174.700 0.035 0.000 1.057 80 T CA 0.828 63.026 62.100 0.164 0.000 1.136 80 T CB -0.033 69.043 68.868 0.348 0.000 0.874 80 T HN 0.387 nan 8.240 nan 0.000 0.466 81 E N 0.105 120.307 120.200 0.003 0.000 2.110 81 E HA -0.126 4.219 4.350 -0.007 0.000 0.193 81 E C 1.808 178.154 176.600 -0.422 0.000 0.988 81 E CA 1.042 57.268 56.400 -0.290 0.000 0.804 81 E CB -0.236 29.267 29.700 -0.328 0.000 0.745 81 E HN 0.591 nan 8.360 nan 0.000 0.458 82 Y N 0.405 120.576 120.300 -0.216 0.000 2.224 82 Y HA -0.207 4.339 4.550 -0.008 0.000 0.289 82 Y C 2.421 178.242 175.900 -0.132 0.000 1.146 82 Y CA 1.331 59.328 58.100 -0.172 0.000 1.182 82 Y CB -0.136 38.274 38.460 -0.084 0.000 0.983 82 Y HN 0.070 nan 8.280 nan 0.000 0.524 83 M N -0.870 118.769 119.600 0.064 0.000 2.123 83 M HA -0.171 4.304 4.480 -0.007 0.000 0.263 83 M C 1.962 178.242 176.300 -0.033 0.000 1.069 83 M CA 1.407 56.727 55.300 0.033 0.000 1.133 83 M CB -0.281 32.356 32.600 0.061 0.000 1.356 83 M HN 0.139 nan 8.290 nan 0.000 0.415 84 V N 1.362 121.208 119.914 -0.114 0.000 2.332 84 V HA -0.300 3.815 4.120 -0.007 0.000 0.248 84 V C 2.032 178.114 176.094 -0.020 0.000 1.055 84 V CA 2.302 64.527 62.300 -0.125 0.000 1.038 84 V CB -1.296 30.317 31.823 -0.350 0.000 0.651 84 V HN 0.610 nan 8.190 nan 0.000 0.450 85 N N 0.376 119.016 118.700 -0.100 0.000 2.188 85 N HA -0.120 4.616 4.740 -0.007 0.000 0.184 85 N C 1.726 177.220 175.510 -0.026 0.000 1.018 85 N CA 1.477 54.485 53.050 -0.069 0.000 0.858 85 N CB -0.280 38.023 38.487 -0.306 0.000 0.989 85 N HN 0.408 nan 8.380 nan 0.000 0.426 86 A N 0.567 123.369 122.820 -0.030 0.000 1.877 86 A HA -0.069 4.247 4.320 -0.007 0.000 0.216 86 A C 2.255 179.851 177.584 0.019 0.000 1.186 86 A CA 1.220 53.256 52.037 -0.002 0.000 0.620 86 A CB -0.789 18.219 19.000 0.014 0.000 0.822 86 A HN 0.401 nan 8.150 nan 0.000 0.443 87 I N -0.548 120.036 120.570 0.023 0.000 2.226 87 I HA -0.215 3.951 4.170 -0.007 0.000 0.245 87 I C 2.568 178.729 176.117 0.074 0.000 1.100 87 I CA 1.691 63.017 61.300 0.042 0.000 1.374 87 I CB -0.691 37.318 38.000 0.016 0.000 1.057 87 I HN 0.245 nan 8.210 nan 0.000 0.413 88 T N 0.832 115.421 114.554 0.058 0.000 2.720 88 T HA -0.182 4.163 4.350 -0.007 0.000 0.268 88 T C 2.051 176.821 174.700 0.117 0.000 1.037 88 T CA 1.578 63.728 62.100 0.083 0.000 1.144 88 T CB -0.301 68.616 68.868 0.081 0.000 0.864 88 T HN 0.487 nan 8.240 nan 0.000 0.444 89 A N 1.235 124.102 122.820 0.078 0.000 1.855 89 A HA 0.050 4.366 4.320 -0.007 0.000 0.215 89 A C 2.316 179.936 177.584 0.061 0.000 1.191 89 A CA 1.154 53.226 52.037 0.058 0.000 0.613 89 A CB -0.871 18.143 19.000 0.023 0.000 0.829 89 A HN 0.465 nan 8.150 nan 0.000 0.442 90 L N -2.042 119.217 121.223 0.061 0.000 2.083 90 L HA -0.204 4.132 4.340 -0.007 0.000 0.209 90 L C 2.606 179.525 176.870 0.082 0.000 1.083 90 L CA 1.798 56.670 54.840 0.053 0.000 0.752 90 L CB -0.701 41.386 42.059 0.046 0.000 0.899 90 L HN 0.597 nan 8.230 nan 0.000 0.433 91 Y N 0.848 121.152 120.300 0.006 0.000 2.114 91 Y HA -0.297 4.248 4.550 -0.009 0.000 0.284 91 Y C 2.527 178.432 175.900 0.008 0.000 1.143 91 Y CA 1.516 59.621 58.100 0.009 0.000 1.135 91 Y CB -0.290 38.176 38.460 0.011 0.000 0.980 91 Y HN 0.088 nan 8.280 nan 0.000 0.499 92 A N -0.026 122.845 122.820 0.085 0.000 1.873 92 A HA -0.067 4.248 4.320 -0.007 0.000 0.215 92 A C 2.460 180.011 177.584 -0.056 0.000 1.186 92 A CA 1.619 53.654 52.037 -0.004 0.000 0.616 92 A CB -1.702 17.343 19.000 0.074 0.000 0.823 92 A HN 0.592 nan 8.150 nan 0.000 0.442 93 G N -0.155 108.631 108.800 -0.022 0.000 2.448 93 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.219 93 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.219 93 G C 1.608 176.478 174.900 -0.050 0.000 1.127 93 G CA 1.488 46.571 45.100 -0.029 0.000 0.766 93 G HN 0.897 nan 8.290 nan 0.000 0.552 94 S N -0.662 114.993 115.700 -0.076 0.000 2.634 94 S HA 0.415 4.881 4.470 -0.007 0.000 0.221 94 S C 1.431 175.956 174.600 -0.125 0.000 0.952 94 S CA 0.688 58.839 58.200 -0.081 0.000 0.930 94 S CB -0.001 63.162 63.200 -0.062 0.000 0.780 94 S HN 1.488 nan 8.310 nan 0.000 0.498 95 G N 2.135 110.846 108.800 -0.149 0.000 2.203 95 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.231 95 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.231 95 G C 0.023 174.770 174.900 -0.256 0.000 1.058 95 G CA -0.375 44.633 45.100 -0.153 0.000 0.781 95 G HN 0.498 nan 8.290 nan 0.000 0.496 96 N N -0.726 117.695 118.700 -0.464 0.000 2.738 96 N HA -0.157 4.579 4.740 -0.007 0.000 0.249 96 N C -0.392 174.597 175.510 -0.868 0.000 1.047 96 N CA 1.581 54.079 53.050 -0.919 0.000 0.707 96 N CB -1.135 37.120 38.487 -0.387 0.000 0.937 96 N HN 0.788 nan 8.380 nan 0.000 0.545 97 N N 0.896 119.168 118.700 -0.713 0.000 2.321 97 N HA 0.222 4.958 4.740 -0.007 0.000 0.299 97 N C 0.101 175.606 175.510 -0.009 0.000 1.048 97 N CA -0.537 52.365 53.050 -0.246 0.000 0.836 97 N CB 1.680 40.096 38.487 -0.118 0.000 1.269 97 N HN 0.063 nan 8.380 nan 0.000 0.486 98 K N 1.281 121.806 120.400 0.209 0.000 2.380 98 K HA 0.226 4.541 4.320 -0.007 0.000 0.267 98 K C -0.009 176.688 176.600 0.160 0.000 0.990 98 K CA 0.096 56.543 56.287 0.267 0.000 0.946 98 K CB 0.435 33.039 32.500 0.174 0.000 0.937 98 K HN 0.468 nan 8.250 nan 0.000 0.491 99 L N -0.782 120.527 121.223 0.144 0.000 2.393 99 L HA 0.680 5.016 4.340 -0.007 0.000 0.260 99 L C -2.824 174.075 176.870 0.048 0.000 1.002 99 L CA -2.525 52.375 54.840 0.101 0.000 0.818 99 L CB 2.099 44.217 42.059 0.098 0.000 1.369 99 L HN 0.393 nan 8.230 nan 0.000 0.412 100 P HA 0.312 nan 4.420 nan 0.000 0.281 100 P C -1.137 176.108 177.300 -0.092 0.000 1.249 100 P CA -0.420 62.641 63.100 -0.064 0.000 0.810 100 P CB 2.074 33.690 31.700 -0.139 0.000 1.008 101 V N 3.281 123.136 119.914 -0.099 0.000 2.487 101 V HA 0.395 4.511 4.120 -0.007 0.000 0.298 101 V C 0.127 176.135 176.094 -0.144 0.000 1.028 101 V CA -0.679 61.566 62.300 -0.092 0.000 0.860 101 V CB 1.642 33.443 31.823 -0.036 0.000 0.991 101 V HN 0.450 nan 8.190 nan 0.000 0.427 102 L N 5.542 126.656 121.223 -0.181 0.000 2.349 102 L HA 0.849 5.185 4.340 -0.007 0.000 0.278 102 L C 0.114 176.917 176.870 -0.111 0.000 0.996 102 L CA 0.147 54.848 54.840 -0.232 0.000 0.825 102 L CB 1.949 43.769 42.059 -0.398 0.000 1.243 102 L HN 0.912 nan 8.230 nan 0.000 0.412 103 T N 0.425 115.002 114.554 0.038 0.000 2.916 103 T HA 0.571 4.917 4.350 -0.007 0.000 0.292 103 T C -1.490 173.498 174.700 0.479 0.000 1.064 103 T CA -0.614 61.631 62.100 0.243 0.000 1.011 103 T CB 1.756 70.714 68.868 0.149 0.000 1.152 103 T HN 0.582 nan 8.240 nan 0.000 0.510 104 W N 1.610 123.086 121.300 0.293 0.000 2.900 104 W HA 0.616 5.270 4.660 -0.009 0.000 0.336 104 W C 0.645 177.209 176.519 0.076 0.000 1.064 104 W CA 0.097 57.560 57.345 0.196 0.000 1.237 104 W CB 1.234 30.776 29.460 0.137 0.000 1.391 104 W HN 1.216 nan 8.180 nan 0.000 0.468 105 S N 2.073 117.566 115.700 -0.345 0.000 4.138 105 S HA -0.457 4.009 4.470 -0.007 0.000 0.574 105 S C 1.646 176.111 174.600 -0.225 0.000 1.895 105 S CA 2.243 60.203 58.200 -0.400 0.000 4.239 105 S CB -1.483 61.270 63.200 -0.745 0.000 0.264 105 S HN 0.842 nan 8.310 nan 0.000 0.489 106 Q N 1.051 120.718 119.800 -0.222 0.000 2.197 106 Q HA -0.123 4.212 4.340 -0.007 0.000 0.207 106 Q C 2.137 178.111 176.000 -0.044 0.000 0.984 106 Q CA 2.041 57.771 55.803 -0.122 0.000 0.869 106 Q CB -1.094 27.577 28.738 -0.110 0.000 0.906 106 Q HN 0.801 nan 8.270 nan 0.000 0.426 107 G N -0.242 108.554 108.800 -0.007 0.000 2.450 107 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.220 107 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.220 107 G C 1.230 176.183 174.900 0.088 0.000 1.130 107 G CA 0.772 45.924 45.100 0.086 0.000 0.760 107 G HN 0.531 nan 8.290 nan 0.000 0.557 108 G N 0.704 109.524 108.800 0.033 0.000 2.402 108 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.216 108 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.216 108 G C 1.710 176.695 174.900 0.141 0.000 1.162 108 G CA 0.953 46.075 45.100 0.035 0.000 0.777 108 G HN 0.420 nan 8.290 nan 0.000 0.539 109 L N 0.837 122.089 121.223 0.049 0.000 2.046 109 L HA 0.038 4.373 4.340 -0.007 0.000 0.208 109 L C 2.830 179.856 176.870 0.261 0.000 1.077 109 L CA 1.364 56.317 54.840 0.187 0.000 0.747 109 L CB -0.495 41.604 42.059 0.066 0.000 0.896 109 L HN 0.065 nan 8.230 nan 0.000 0.432 110 V N 0.127 120.146 119.914 0.174 0.000 2.295 110 V HA -0.291 3.824 4.120 -0.007 0.000 0.246 110 V C 2.811 179.064 176.094 0.265 0.000 1.049 110 V CA 1.667 64.089 62.300 0.203 0.000 1.024 110 V CB -1.218 30.681 31.823 0.127 0.000 0.648 110 V HN 0.624 nan 8.190 nan 0.000 0.447 111 A N -0.726 122.221 122.820 0.212 0.000 1.902 111 A HA -0.303 4.012 4.320 -0.007 0.000 0.217 111 A C 2.152 179.861 177.584 0.208 0.000 1.181 111 A CA 2.217 54.363 52.037 0.182 0.000 0.623 111 A CB -0.526 18.556 19.000 0.137 0.000 0.818 111 A HN 0.542 nan 8.150 nan 0.000 0.443 112 Q N -1.404 118.556 119.800 0.267 0.000 2.172 112 Q HA -0.122 4.213 4.340 -0.007 0.000 0.200 112 Q C 1.831 177.987 176.000 0.260 0.000 0.964 112 Q CA 1.296 57.222 55.803 0.204 0.000 0.855 112 Q CB -0.314 28.535 28.738 0.185 0.000 0.918 112 Q HN 0.810 nan 8.270 nan 0.000 0.444 113 W N -0.125 121.302 121.300 0.212 0.000 2.388 113 W HA -0.046 4.612 4.660 -0.004 0.000 0.294 113 W C 1.533 178.296 176.519 0.406 0.000 1.212 113 W CA 1.598 59.150 57.345 0.344 0.000 1.271 113 W CB -0.371 29.297 29.460 0.346 0.000 1.126 113 W HN 0.309 nan 8.180 nan 0.000 0.535 114 G N 1.127 110.210 108.800 0.472 0.000 2.404 114 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.215 114 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.215 114 G C 1.625 176.670 174.900 0.242 0.000 1.174 114 G CA 1.010 46.331 45.100 0.367 0.000 0.780 114 G HN 0.227 nan 8.290 nan 0.000 0.537 115 L N 0.546 121.838 121.223 0.115 0.000 2.131 115 L HA -0.064 4.272 4.340 -0.007 0.000 0.210 115 L C 3.095 179.908 176.870 -0.095 0.000 1.092 115 L CA 1.375 56.223 54.840 0.013 0.000 0.759 115 L CB -0.497 41.554 42.059 -0.013 0.000 0.903 115 L HN 0.179 nan 8.230 nan 0.000 0.435 116 T N -0.843 113.595 114.554 -0.193 0.000 2.809 116 T HA -0.051 4.295 4.350 -0.007 0.000 0.260 116 T C 1.350 175.606 174.700 -0.740 0.000 1.039 116 T CA 1.264 63.043 62.100 -0.534 0.000 1.141 116 T CB -0.140 68.266 68.868 -0.770 0.000 0.869 116 T HN 0.134 nan 8.240 nan 0.000 0.437 117 F N -0.479 119.283 119.950 -0.313 0.000 2.746 117 F HA 0.398 4.924 4.527 -0.003 0.000 0.297 117 F C 0.133 175.605 175.800 -0.546 0.000 1.113 117 F CA -0.496 57.213 58.000 -0.485 0.000 1.367 117 F CB 0.206 38.768 39.000 -0.730 0.000 1.111 117 F HN 0.025 nan 8.300 nan 0.000 0.590 118 F N 0.856 120.738 119.950 -0.114 0.000 2.363 118 F HA 0.380 4.901 4.527 -0.010 0.000 0.366 118 F C -1.820 173.916 175.800 -0.106 0.000 1.083 118 F CA -2.763 55.173 58.000 -0.107 0.000 1.176 118 F CB 0.585 39.559 39.000 -0.045 0.000 1.432 118 F HN -0.208 nan 8.300 nan 0.000 0.482 119 P HA -0.263 nan 4.420 nan 0.000 0.216 119 P C 1.847 179.129 177.300 -0.031 0.000 1.154 119 P CA 2.011 65.084 63.100 -0.046 0.000 0.865 119 P CB 0.131 31.787 31.700 -0.074 0.000 0.789 120 S N -0.338 115.356 115.700 -0.012 0.000 2.465 120 S HA -0.173 4.292 4.470 -0.007 0.000 0.241 120 S C 1.746 176.301 174.600 -0.074 0.000 1.000 120 S CA 1.361 59.538 58.200 -0.040 0.000 0.964 120 S CB -1.563 61.622 63.200 -0.025 0.000 0.763 120 S HN 0.369 nan 8.310 nan 0.000 0.512 121 I N -2.215 118.331 120.570 -0.039 0.000 3.860 121 I HA 0.293 4.459 4.170 -0.007 0.000 0.319 121 I C 2.196 178.264 176.117 -0.082 0.000 1.279 121 I CA -0.349 60.907 61.300 -0.074 0.000 1.220 121 I CB -0.133 37.850 38.000 -0.028 0.000 1.027 121 I HN 0.022 nan 8.210 nan 0.000 0.428 122 R N 1.926 122.385 120.500 -0.067 0.000 2.120 122 R HA -0.070 4.266 4.340 -0.007 0.000 0.234 122 R C 2.244 178.498 176.300 -0.077 0.000 1.123 122 R CA 1.740 57.801 56.100 -0.065 0.000 0.975 122 R CB -0.380 29.882 30.300 -0.063 0.000 0.866 122 R HN 0.592 nan 8.270 nan 0.000 0.446 123 S N 0.285 115.920 115.700 -0.108 0.000 2.558 123 S HA 0.079 4.545 4.470 -0.007 0.000 0.217 123 S C 1.343 175.842 174.600 -0.168 0.000 0.975 123 S CA 0.245 58.379 58.200 -0.110 0.000 0.912 123 S CB 0.249 63.385 63.200 -0.106 0.000 0.776 123 S HN 0.246 nan 8.310 nan 0.000 0.526 124 K N 0.770 121.020 120.400 -0.250 0.000 2.354 124 K HA 0.271 4.587 4.320 -0.007 0.000 0.194 124 K C -0.471 176.103 176.600 -0.043 0.000 1.038 124 K CA 0.085 56.174 56.287 -0.330 0.000 1.052 124 K CB 0.625 32.770 32.500 -0.593 0.000 0.861 124 K HN 0.182 nan 8.250 nan 0.000 0.535 125 V N 2.524 122.415 119.914 -0.038 0.000 2.348 125 V HA -0.008 4.108 4.120 -0.007 0.000 0.270 125 V C 0.693 176.791 176.094 0.008 0.000 1.037 125 V CA -0.132 62.167 62.300 -0.002 0.000 0.872 125 V CB 1.192 33.007 31.823 -0.015 0.000 1.002 125 V HN 0.126 nan 8.190 nan 0.000 0.464 126 D N 4.313 124.731 120.400 0.029 0.000 2.097 126 D HA -0.072 4.564 4.640 -0.007 0.000 0.195 126 D C 0.975 177.276 176.300 0.002 0.000 0.989 126 D CA 1.512 55.529 54.000 0.028 0.000 0.827 126 D CB 0.383 41.212 40.800 0.048 0.000 0.966 126 D HN 0.742 nan 8.370 nan 0.000 0.456 127 R N -1.985 118.505 120.500 -0.016 0.000 2.741 127 R HA 0.478 4.814 4.340 -0.007 0.000 0.276 127 R C -2.107 174.157 176.300 -0.059 0.000 1.028 127 R CA -0.980 55.098 56.100 -0.038 0.000 0.865 127 R CB 0.426 30.702 30.300 -0.040 0.000 1.268 127 R HN 0.074 nan 8.270 nan 0.000 0.475 128 L N 1.348 122.526 121.223 -0.075 0.000 2.406 128 L HA 0.558 4.894 4.340 -0.007 0.000 0.272 128 L C -1.451 175.332 176.870 -0.145 0.000 0.980 128 L CA -0.731 54.056 54.840 -0.089 0.000 0.831 128 L CB 1.999 44.031 42.059 -0.045 0.000 1.253 128 L HN 0.833 nan 8.230 nan 0.000 0.406 129 M N 5.728 125.196 119.600 -0.220 0.000 2.036 129 M HA 0.782 5.257 4.480 -0.007 0.000 0.337 129 M C -1.026 174.996 176.300 -0.463 0.000 1.012 129 M CA -0.353 54.717 55.300 -0.384 0.000 0.962 129 M CB 0.917 33.245 32.600 -0.453 0.000 1.423 129 M HN 0.694 nan 8.290 nan 0.000 0.405 130 A N 4.778 127.352 122.820 -0.410 0.000 2.288 130 A HA 0.791 5.106 4.320 -0.007 0.000 0.320 130 A C -1.472 175.877 177.584 -0.392 0.000 1.217 130 A CA -0.435 51.436 52.037 -0.278 0.000 0.840 130 A CB 0.281 19.248 19.000 -0.055 0.000 1.179 130 A HN 0.722 nan 8.150 nan 0.000 0.504 131 F N 1.882 121.883 119.950 0.084 0.000 2.411 131 F HA 0.529 5.053 4.527 -0.005 0.000 0.352 131 F C 1.100 177.027 175.800 0.211 0.000 1.123 131 F CA 0.383 58.480 58.000 0.162 0.000 1.044 131 F CB 1.726 40.841 39.000 0.192 0.000 1.135 131 F HN 1.004 nan 8.300 nan 0.000 0.461 132 A N 2.937 125.953 122.820 0.328 0.000 2.745 132 A HA -0.173 4.143 4.320 -0.007 0.000 0.296 132 A C -2.512 175.094 177.584 0.037 0.000 1.500 132 A CA -0.246 51.930 52.037 0.232 0.000 0.766 132 A CB -2.207 16.954 19.000 0.267 0.000 1.030 132 A HN 0.362 nan 8.150 nan 0.000 0.489 133 P HA 0.351 nan 4.420 nan 0.000 0.275 133 P C -0.662 176.347 177.300 -0.485 0.000 1.227 133 P CA 0.230 63.083 63.100 -0.411 0.000 0.781 133 P CB 0.787 32.030 31.700 -0.760 0.000 0.906 134 D N 1.985 122.138 120.400 -0.413 0.000 2.736 134 D HA 0.066 4.702 4.640 -0.007 0.000 0.293 134 D C 0.431 176.616 176.300 -0.192 0.000 1.241 134 D CA -0.790 53.055 54.000 -0.260 0.000 0.965 134 D CB -0.553 40.160 40.800 -0.145 0.000 0.992 134 D HN 0.179 nan 8.370 nan 0.000 0.510 135 Y N 0.990 121.283 120.300 -0.013 0.000 2.333 135 Y HA -0.062 4.486 4.550 -0.004 0.000 0.290 135 Y C 1.835 177.755 175.900 0.035 0.000 1.144 135 Y CA 0.811 58.924 58.100 0.021 0.000 1.228 135 Y CB -0.100 38.361 38.460 0.003 0.000 0.985 135 Y HN 0.131 nan 8.280 nan 0.000 0.542 136 K N -0.152 120.327 120.400 0.131 0.000 2.440 136 K HA 0.321 4.637 4.320 -0.007 0.000 0.206 136 K C 0.913 177.540 176.600 0.044 0.000 1.025 136 K CA 0.416 56.758 56.287 0.091 0.000 1.135 136 K CB 0.313 32.853 32.500 0.066 0.000 0.856 136 K HN 0.350 nan 8.250 nan 0.000 0.502 137 G N 1.170 109.981 108.800 0.018 0.000 2.598 137 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.244 137 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.244 137 G C -0.408 174.466 174.900 -0.042 0.000 1.302 137 G CA -0.040 45.050 45.100 -0.016 0.000 0.903 137 G HN 0.214 nan 8.290 nan 0.000 0.575 138 T N -1.875 112.646 114.554 -0.055 0.000 2.916 138 T HA 0.593 4.939 4.350 -0.007 0.000 0.305 138 T C 1.448 176.111 174.700 -0.061 0.000 1.119 138 T CA 0.692 62.752 62.100 -0.067 0.000 1.008 138 T CB 1.483 70.288 68.868 -0.105 0.000 1.129 138 T HN 1.995 nan 8.240 nan 0.000 0.480 139 V N 3.293 123.176 119.914 -0.052 0.000 2.951 139 V HA 0.175 4.291 4.120 -0.007 0.000 0.255 139 V C 2.264 178.316 176.094 -0.069 0.000 1.088 139 V CA 0.936 63.206 62.300 -0.049 0.000 1.109 139 V CB -1.089 30.715 31.823 -0.031 0.000 0.724 139 V HN 0.832 nan 8.190 nan 0.000 0.471 140 L N 0.913 122.089 121.223 -0.079 0.000 2.265 140 L HA -0.013 4.323 4.340 -0.007 0.000 0.215 140 L C 2.834 179.634 176.870 -0.117 0.000 1.117 140 L CA 1.388 56.173 54.840 -0.091 0.000 0.782 140 L CB -0.757 41.244 42.059 -0.096 0.000 0.914 140 L HN 0.447 nan 8.230 nan 0.000 0.441 141 A N 0.287 123.027 122.820 -0.134 0.000 2.119 141 A HA 0.060 4.376 4.320 -0.007 0.000 0.216 141 A C 2.388 179.842 177.584 -0.216 0.000 1.152 141 A CA 0.964 52.893 52.037 -0.179 0.000 0.708 141 A CB -0.767 18.122 19.000 -0.185 0.000 0.805 141 A HN 0.403 nan 8.150 nan 0.000 0.460 142 G N 1.171 109.872 108.800 -0.165 0.000 2.529 142 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.219 142 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.219 142 G C -0.185 174.607 174.900 -0.180 0.000 1.177 142 G CA 1.471 46.474 45.100 -0.161 0.000 0.773 142 G HN 0.498 nan 8.290 nan 0.000 0.573 143 P HA -0.049 nan 4.420 nan 0.000 0.215 143 P C 2.075 179.278 177.300 -0.160 0.000 1.153 143 P CA 0.788 63.814 63.100 -0.124 0.000 0.853 143 P CB -0.163 31.480 31.700 -0.095 0.000 0.788 144 L N -0.836 120.265 121.223 -0.203 0.000 2.131 144 L HA -0.159 4.177 4.340 -0.007 0.000 0.210 144 L C 1.771 178.430 176.870 -0.351 0.000 1.092 144 L CA 1.446 56.148 54.840 -0.231 0.000 0.759 144 L CB -1.129 40.789 42.059 -0.234 0.000 0.903 144 L HN -0.004 nan 8.230 nan 0.000 0.435 145 D N 0.707 120.781 120.400 -0.544 0.000 2.144 145 D HA -0.109 4.527 4.640 -0.007 0.000 0.200 145 D C 2.289 178.340 176.300 -0.414 0.000 0.978 145 D CA 1.405 54.819 54.000 -0.977 0.000 0.833 145 D CB 0.009 40.044 40.800 -1.275 0.000 0.961 145 D HN 0.285 nan 8.370 nan 0.000 0.470 146 A N 0.520 123.208 122.820 -0.219 0.000 1.930 146 A HA -0.059 4.256 4.320 -0.007 0.000 0.217 146 A C 2.109 179.680 177.584 -0.023 0.000 1.175 146 A CA 0.773 52.772 52.037 -0.064 0.000 0.627 146 A CB -0.586 18.378 19.000 -0.059 0.000 0.815 146 A HN 0.231 nan 8.150 nan 0.000 0.443 147 L N -1.317 119.873 121.223 -0.055 0.000 2.591 147 L HA 0.269 4.605 4.340 -0.007 0.000 0.228 147 L C 1.395 178.270 176.870 0.009 0.000 1.133 147 L CA 0.311 55.138 54.840 -0.022 0.000 0.880 147 L CB -0.288 41.747 42.059 -0.040 0.000 1.033 147 L HN 0.505 nan 8.230 nan 0.000 0.450 148 A N 0.239 123.082 122.820 0.039 0.000 2.822 148 A HA -0.170 4.146 4.320 -0.007 0.000 0.287 148 A C 0.933 178.569 177.584 0.088 0.000 1.479 148 A CA 0.942 53.060 52.037 0.136 0.000 0.779 148 A CB -2.144 16.940 19.000 0.139 0.000 1.022 148 A HN 0.450 nan 8.150 nan 0.000 0.532 149 V N -3.239 116.679 119.914 0.006 0.000 3.085 149 V HA 0.586 4.701 4.120 -0.007 0.000 0.345 149 V C 0.440 176.513 176.094 -0.035 0.000 1.397 149 V CA 0.418 62.715 62.300 -0.006 0.000 1.165 149 V CB 0.359 32.163 31.823 -0.032 0.000 1.153 149 V HN 0.702 nan 8.190 nan 0.000 0.495 150 S N 2.067 117.739 115.700 -0.046 0.000 2.462 150 S HA 0.845 5.310 4.470 -0.007 0.000 0.294 150 S C 0.536 175.211 174.600 0.125 0.000 1.144 150 S CA 0.111 58.242 58.200 -0.115 0.000 1.088 150 S CB 1.581 64.426 63.200 -0.593 0.000 1.009 150 S HN 0.925 nan 8.310 nan 0.000 0.484 151 A N 4.249 127.119 122.820 0.083 0.000 2.346 151 A HA 0.463 4.778 4.320 -0.007 0.000 0.252 151 A C -1.543 176.175 177.584 0.223 0.000 1.089 151 A CA -1.267 50.848 52.037 0.131 0.000 0.797 151 A CB -0.510 18.529 19.000 0.064 0.000 1.047 151 A HN 0.527 nan 8.150 nan 0.000 0.494 152 P HA -0.231 nan 4.420 nan 0.000 0.216 152 P C 1.718 179.093 177.300 0.125 0.000 1.157 152 P CA 2.568 65.751 63.100 0.138 0.000 0.880 152 P CB 0.011 31.740 31.700 0.048 0.000 0.791 153 S N -1.856 113.883 115.700 0.065 0.000 2.453 153 S HA -0.061 4.405 4.470 -0.007 0.000 0.231 153 S C 1.885 176.497 174.600 0.020 0.000 1.005 153 S CA 0.890 59.101 58.200 0.019 0.000 0.949 153 S CB -1.480 61.711 63.200 -0.014 0.000 0.774 153 S HN -0.051 nan 8.310 nan 0.000 0.510 154 V N 0.078 120.010 119.914 0.031 0.000 2.453 154 V HA -0.058 4.058 4.120 -0.007 0.000 0.247 154 V C 2.197 178.270 176.094 -0.036 0.000 1.048 154 V CA 1.466 63.739 62.300 -0.045 0.000 1.049 154 V CB -1.038 30.720 31.823 -0.107 0.000 0.672 154 V HN 0.570 nan 8.190 nan 0.000 0.457 155 W N 0.427 121.697 121.300 -0.051 0.000 2.355 155 W HA -0.172 4.483 4.660 -0.008 0.000 0.309 155 W C 2.729 179.218 176.519 -0.051 0.000 1.206 155 W CA 1.571 58.889 57.345 -0.044 0.000 1.284 155 W CB -0.356 29.081 29.460 -0.040 0.000 1.145 155 W HN 0.209 nan 8.180 nan 0.000 0.502 156 Q N -0.398 119.513 119.800 0.185 0.000 2.224 156 Q HA -0.196 4.139 4.340 -0.007 0.000 0.203 156 Q C 1.671 177.681 176.000 0.016 0.000 0.970 156 Q CA 1.078 56.913 55.803 0.054 0.000 0.865 156 Q CB -0.350 28.363 28.738 -0.042 0.000 0.922 156 Q HN 0.435 nan 8.270 nan 0.000 0.445 157 Q N 0.217 120.016 119.800 -0.001 0.000 2.282 157 Q HA 0.068 4.403 4.340 -0.007 0.000 0.205 157 Q C -0.417 175.563 176.000 -0.033 0.000 0.915 157 Q CA 0.095 55.879 55.803 -0.032 0.000 0.949 157 Q CB 0.595 29.294 28.738 -0.066 0.000 1.035 157 Q HN 0.131 nan 8.270 nan 0.000 0.484 158 T N 1.229 115.778 114.554 -0.007 0.000 2.806 158 T HA 0.136 4.481 4.350 -0.007 0.000 0.290 158 T C 0.202 174.910 174.700 0.013 0.000 0.966 158 T CA -0.305 61.782 62.100 -0.022 0.000 1.060 158 T CB 1.365 70.216 68.868 -0.027 0.000 0.927 158 T HN 0.011 nan 8.240 nan 0.000 0.485 159 T N 3.068 117.621 114.554 -0.000 0.000 2.905 159 T HA 0.345 4.691 4.350 -0.007 0.000 0.299 159 T C 1.506 176.229 174.700 0.040 0.000 1.024 159 T CA 1.132 63.244 62.100 0.020 0.000 1.151 159 T CB 0.084 68.957 68.868 0.008 0.000 0.987 159 T HN 1.014 nan 8.240 nan 0.000 0.535 160 G N 2.846 111.681 108.800 0.059 0.000 2.157 160 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.248 160 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.248 160 G C 0.413 175.365 174.900 0.087 0.000 0.979 160 G CA 0.166 45.309 45.100 0.070 0.000 0.650 160 G HN 1.167 nan 8.290 nan 0.000 0.529 161 S N -0.259 115.497 115.700 0.093 0.000 2.596 161 S HA 0.673 5.139 4.470 -0.007 0.000 0.260 161 S C 1.828 176.492 174.600 0.106 0.000 1.336 161 S CA 0.518 58.783 58.200 0.108 0.000 0.993 161 S CB 1.583 64.848 63.200 0.108 0.000 0.923 161 S HN 1.672 nan 8.310 nan 0.000 0.567 162 A N 0.530 123.406 122.820 0.093 0.000 1.969 162 A HA 0.026 4.342 4.320 -0.007 0.000 0.218 162 A C 2.021 179.690 177.584 0.141 0.000 1.169 162 A CA 1.263 53.360 52.037 0.100 0.000 0.635 162 A CB -0.915 18.121 19.000 0.060 0.000 0.810 162 A HN 0.869 nan 8.150 nan 0.000 0.445 163 L N 0.156 121.434 121.223 0.091 0.000 2.005 163 L HA -0.131 4.205 4.340 -0.007 0.000 0.207 163 L C 2.847 179.869 176.870 0.253 0.000 1.072 163 L CA 2.553 57.437 54.840 0.072 0.000 0.744 163 L CB -0.531 41.423 42.059 -0.176 0.000 0.895 163 L HN 0.549 nan 8.230 nan 0.000 0.433 164 T N -5.305 109.357 114.554 0.181 0.000 2.995 164 T HA -0.114 4.232 4.350 -0.007 0.000 0.269 164 T C 1.675 176.514 174.700 0.232 0.000 1.091 164 T CA 1.456 63.687 62.100 0.219 0.000 1.128 164 T CB -0.743 68.212 68.868 0.144 0.000 0.891 164 T HN 0.320 nan 8.240 nan 0.000 0.492 165 T N 1.927 116.609 114.554 0.213 0.000 2.770 165 T HA 0.222 4.568 4.350 -0.007 0.000 0.263 165 T C 2.501 177.355 174.700 0.257 0.000 1.039 165 T CA 1.046 63.265 62.100 0.198 0.000 1.142 165 T CB -0.732 68.234 68.868 0.163 0.000 0.868 165 T HN 0.575 nan 8.240 nan 0.000 0.435 166 A N 1.348 124.371 122.820 0.339 0.000 1.902 166 A HA -0.028 4.288 4.320 -0.007 0.000 0.217 166 A C 2.231 180.027 177.584 0.353 0.000 1.181 166 A CA 1.297 53.586 52.037 0.420 0.000 0.623 166 A CB -0.821 18.495 19.000 0.526 0.000 0.818 166 A HN 0.406 nan 8.150 nan 0.000 0.443 167 L N -0.046 121.450 121.223 0.455 0.000 2.017 167 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 167 L C 2.488 179.418 176.870 0.100 0.000 1.073 167 L CA 2.542 57.563 54.840 0.301 0.000 0.745 167 L CB -0.589 41.753 42.059 0.472 0.000 0.894 167 L HN 0.499 nan 8.230 nan 0.000 0.432 168 R N -0.637 119.953 120.500 0.151 0.000 2.073 168 R HA -0.174 4.162 4.340 -0.007 0.000 0.234 168 R C 1.918 178.266 176.300 0.080 0.000 1.134 168 R CA 1.847 58.013 56.100 0.110 0.000 0.952 168 R CB -0.324 30.057 30.300 0.136 0.000 0.850 168 R HN 0.430 nan 8.270 nan 0.000 0.433 169 N N 0.316 119.090 118.700 0.125 0.000 2.453 169 N HA -0.090 4.646 4.740 -0.007 0.000 0.183 169 N C 1.129 176.695 175.510 0.094 0.000 1.041 169 N CA 1.219 54.368 53.050 0.165 0.000 0.900 169 N CB -0.015 38.642 38.487 0.284 0.000 0.961 169 N HN 0.369 nan 8.380 nan 0.000 0.443 170 A N -0.377 122.330 122.820 -0.189 0.000 2.178 170 A HA 0.422 4.738 4.320 -0.007 0.000 0.211 170 A C 1.426 178.782 177.584 -0.380 0.000 1.157 170 A CA 0.816 52.479 52.037 -0.624 0.000 0.780 170 A CB -0.101 18.196 19.000 -1.171 0.000 0.828 170 A HN 0.274 nan 8.150 nan 0.000 0.476 171 G N -2.088 106.593 108.800 -0.199 0.000 2.131 171 G HA2 -0.071 3.884 3.960 -0.007 0.000 0.201 171 G HA3 -0.071 3.884 3.960 -0.007 0.000 0.201 171 G C 0.923 175.734 174.900 -0.148 0.000 1.000 171 G CA 0.253 45.274 45.100 -0.132 0.000 0.680 171 G HN 1.224 nan 8.290 nan 0.000 0.514 172 G N -0.260 108.440 108.800 -0.167 0.000 2.920 172 G HA2 0.354 4.310 3.960 -0.007 0.000 0.208 172 G HA3 0.354 4.310 3.960 -0.007 0.000 0.208 172 G C 1.243 176.068 174.900 -0.125 0.000 1.159 172 G CA 0.498 45.502 45.100 -0.160 0.000 0.784 172 G HN 0.582 nan 8.290 nan 0.000 0.535 173 L N 1.096 122.294 121.223 -0.042 0.000 2.653 173 L HA 0.218 4.554 4.340 -0.007 0.000 0.232 173 L C 0.122 177.005 176.870 0.021 0.000 1.169 173 L CA 0.222 55.038 54.840 -0.040 0.000 0.951 173 L CB 0.050 42.152 42.059 0.072 0.000 1.181 173 L HN -0.008 nan 8.230 nan 0.000 0.460 174 T N -0.144 114.417 114.554 0.011 0.000 2.886 174 T HA 0.249 4.595 4.350 -0.007 0.000 0.292 174 T C -0.352 174.306 174.700 -0.070 0.000 1.012 174 T CA -0.620 61.519 62.100 0.065 0.000 0.982 174 T CB 1.982 70.912 68.868 0.103 0.000 1.018 174 T HN 0.202 nan 8.240 nan 0.000 0.451 175 Q N 2.837 122.586 119.800 -0.086 0.000 2.386 175 Q HA 0.261 4.597 4.340 -0.007 0.000 0.282 175 Q C 0.075 176.022 176.000 -0.087 0.000 1.050 175 Q CA 0.119 55.854 55.803 -0.113 0.000 0.918 175 Q CB 0.562 29.242 28.738 -0.097 0.000 1.266 175 Q HN 0.700 nan 8.270 nan 0.000 0.423 176 I N 1.262 121.776 120.570 -0.094 0.000 3.445 176 I HA 0.091 4.257 4.170 -0.007 0.000 0.288 176 I C 0.471 176.550 176.117 -0.064 0.000 1.198 176 I CA 0.119 61.369 61.300 -0.083 0.000 1.417 176 I CB 1.081 39.023 38.000 -0.096 0.000 1.205 176 I HN 0.666 nan 8.210 nan 0.000 0.448 177 V N -2.630 117.248 119.914 -0.059 0.000 3.102 177 V HA 0.589 4.704 4.120 -0.007 0.000 0.312 177 V C -2.875 173.190 176.094 -0.048 0.000 1.135 177 V CA -2.641 59.632 62.300 -0.046 0.000 1.022 177 V CB 1.142 32.942 31.823 -0.039 0.000 1.056 177 V HN -0.154 nan 8.190 nan 0.000 0.436 178 P HA 0.231 nan 4.420 nan 0.000 0.258 178 P C -0.440 176.826 177.300 -0.056 0.000 1.187 178 P CA 0.865 63.940 63.100 -0.042 0.000 0.767 178 P CB 0.027 31.709 31.700 -0.030 0.000 0.770 179 T N 2.781 117.295 114.554 -0.067 0.000 2.861 179 T HA 0.491 4.837 4.350 -0.007 0.000 0.287 179 T C -0.338 174.310 174.700 -0.087 0.000 1.003 179 T CA -0.466 61.586 62.100 -0.080 0.000 0.977 179 T CB 1.197 70.014 68.868 -0.085 0.000 0.996 179 T HN 0.092 nan 8.240 nan 0.000 0.448 180 T N 3.931 118.418 114.554 -0.111 0.000 2.792 180 T HA 0.445 4.791 4.350 -0.007 0.000 0.280 180 T C -0.378 174.237 174.700 -0.142 0.000 0.990 180 T CA -0.911 61.115 62.100 -0.123 0.000 0.960 180 T CB 0.565 69.336 68.868 -0.161 0.000 0.939 180 T HN 0.399 nan 8.240 nan 0.000 0.439 181 N N 3.491 122.154 118.700 -0.062 0.000 2.564 181 N HA 0.261 4.997 4.740 -0.007 0.000 0.248 181 N C -1.184 174.397 175.510 0.118 0.000 0.986 181 N CA -0.592 52.467 53.050 0.015 0.000 0.921 181 N CB 1.623 40.173 38.487 0.104 0.000 1.136 181 N HN 0.427 nan 8.380 nan 0.000 0.509 182 L N 4.492 125.726 121.223 0.019 0.000 2.275 182 L HA 0.457 4.792 4.340 -0.007 0.000 0.288 182 L C -0.998 176.089 176.870 0.361 0.000 1.046 182 L CA -0.260 54.659 54.840 0.132 0.000 0.805 182 L CB -0.002 42.107 42.059 0.083 0.000 1.193 182 L HN 0.547 nan 8.230 nan 0.000 0.426 183 Y N 1.931 122.337 120.300 0.175 0.000 2.744 183 Y HA 0.663 5.208 4.550 -0.008 0.000 0.330 183 Y C -1.209 174.818 175.900 0.211 0.000 1.263 183 Y CA -1.247 56.969 58.100 0.193 0.000 1.065 183 Y CB 1.197 39.744 38.460 0.146 0.000 1.306 183 Y HN 0.467 nan 8.280 nan 0.000 0.459 184 S N -0.265 115.613 115.700 0.297 0.000 2.536 184 S HA 0.700 5.166 4.470 -0.007 0.000 0.287 184 S C 0.406 175.128 174.600 0.203 0.000 1.101 184 S CA -0.148 58.149 58.200 0.163 0.000 0.950 184 S CB 1.526 64.819 63.200 0.155 0.000 1.056 184 S HN 1.374 nan 8.310 nan 0.000 0.481 185 A N 2.277 125.170 122.820 0.122 0.000 2.015 185 A HA 0.066 4.382 4.320 -0.007 0.000 0.219 185 A C 1.600 179.246 177.584 0.104 0.000 1.163 185 A CA 1.715 53.831 52.037 0.131 0.000 0.646 185 A CB -0.980 18.072 19.000 0.088 0.000 0.806 185 A HN 1.136 nan 8.150 nan 0.000 0.448 186 T N -1.665 112.937 114.554 0.079 0.000 3.327 186 T HA 0.201 4.547 4.350 -0.007 0.000 0.241 186 T C -0.264 174.478 174.700 0.071 0.000 0.907 186 T CA -0.305 61.826 62.100 0.052 0.000 0.931 186 T CB -0.370 68.505 68.868 0.012 0.000 1.112 186 T HN 0.203 nan 8.240 nan 0.000 0.589 187 D N 2.400 122.864 120.400 0.106 0.000 2.313 187 D HA 0.044 4.680 4.640 -0.007 0.000 0.239 187 D C 1.225 177.559 176.300 0.056 0.000 1.142 187 D CA -0.333 53.744 54.000 0.128 0.000 0.847 187 D CB 1.209 42.123 40.800 0.189 0.000 1.082 187 D HN 0.560 nan 8.370 nan 0.000 0.480 188 E N 4.527 124.750 120.200 0.038 0.000 2.481 188 E HA -0.088 4.258 4.350 -0.007 0.000 0.195 188 E C 0.887 177.444 176.600 -0.071 0.000 1.047 188 E CA 0.311 56.705 56.400 -0.009 0.000 0.867 188 E CB 0.307 30.008 29.700 0.001 0.000 0.858 188 E HN 0.428 nan 8.360 nan 0.000 0.513 189 I N 0.780 121.260 120.570 -0.150 0.000 3.194 189 I HA 0.092 4.258 4.170 -0.007 0.000 0.271 189 I C 0.856 176.812 176.117 -0.268 0.000 1.150 189 I CA 0.251 61.372 61.300 -0.299 0.000 1.440 189 I CB 0.072 37.667 38.000 -0.675 0.000 1.276 189 I HN -0.156 nan 8.210 nan 0.000 0.457 190 V N 3.850 123.626 119.914 -0.231 0.000 2.370 190 V HA 0.444 4.560 4.120 -0.007 0.000 0.279 190 V C -0.306 175.767 176.094 -0.035 0.000 1.029 190 V CA -0.369 61.858 62.300 -0.121 0.000 0.870 190 V CB 1.433 33.215 31.823 -0.069 0.000 0.984 190 V HN 0.303 nan 8.190 nan 0.000 0.451 191 Q N 5.181 124.959 119.800 -0.037 0.000 2.418 191 Q HA 0.476 4.812 4.340 -0.007 0.000 0.282 191 Q C -2.876 173.117 176.000 -0.012 0.000 1.044 191 Q CA -1.738 54.061 55.803 -0.007 0.000 0.813 191 Q CB 3.341 32.075 28.738 -0.007 0.000 1.428 191 Q HN 0.401 nan 8.270 nan 0.000 0.402 192 P HA 0.240 nan 4.420 nan 0.000 0.279 192 P C -0.388 176.941 177.300 0.047 0.000 1.239 192 P CA -0.127 62.989 63.100 0.027 0.000 0.789 192 P CB 1.157 32.871 31.700 0.024 0.000 0.933 193 Q N 1.568 121.429 119.800 0.102 0.000 2.028 193 Q HA 0.095 4.430 4.340 -0.007 0.000 0.207 193 Q C 1.285 177.439 176.000 0.256 0.000 0.776 193 Q CA 0.108 56.037 55.803 0.211 0.000 1.015 193 Q CB 0.655 29.556 28.738 0.271 0.000 1.215 193 Q HN 0.414 nan 8.270 nan 0.000 0.445 194 V N -1.965 118.040 119.914 0.151 0.000 2.788 194 V HA -0.029 4.086 4.120 -0.007 0.000 0.251 194 V C 2.120 178.280 176.094 0.110 0.000 1.068 194 V CA 1.665 64.036 62.300 0.119 0.000 1.090 194 V CB -0.454 31.414 31.823 0.076 0.000 0.710 194 V HN 0.239 nan 8.190 nan 0.000 0.467 195 S N 0.484 116.247 115.700 0.106 0.000 2.481 195 S HA -0.123 4.342 4.470 -0.007 0.000 0.231 195 S C 1.322 175.983 174.600 0.103 0.000 0.996 195 S CA 0.779 59.029 58.200 0.083 0.000 0.942 195 S CB -1.137 62.093 63.200 0.050 0.000 0.768 195 S HN 0.890 nan 8.310 nan 0.000 0.520 196 N N 1.084 119.888 118.700 0.173 0.000 2.738 196 N HA -0.209 4.526 4.740 -0.007 0.000 0.249 196 N C -0.306 175.302 175.510 0.164 0.000 1.047 196 N CA 0.544 53.718 53.050 0.207 0.000 0.707 196 N CB -1.237 37.327 38.487 0.127 0.000 0.937 196 N HN 0.826 nan 8.380 nan 0.000 0.545 197 S N -1.859 113.894 115.700 0.089 0.000 2.752 197 S HA 0.565 5.030 4.470 -0.007 0.000 0.284 197 S C -2.674 171.614 174.600 -0.520 0.000 1.189 197 S CA -0.896 57.217 58.200 -0.144 0.000 0.835 197 S CB 1.970 65.118 63.200 -0.086 0.000 1.192 197 S HN -0.135 nan 8.310 nan 0.000 0.506 198 P HA 0.135 nan 4.420 nan 0.000 0.231 198 P C 1.069 178.143 177.300 -0.376 0.000 1.158 198 P CA 0.662 63.139 63.100 -1.038 0.000 0.763 198 P CB -0.141 31.196 31.700 -0.605 0.000 0.805 199 L N -1.526 119.573 121.223 -0.205 0.000 2.291 199 L HA -0.039 4.297 4.340 -0.007 0.000 0.214 199 L C 0.527 177.371 176.870 -0.043 0.000 1.120 199 L CA 0.623 55.417 54.840 -0.077 0.000 0.799 199 L CB -0.658 41.381 42.059 -0.034 0.000 0.925 199 L HN -0.028 nan 8.230 nan 0.000 0.446 200 D N -0.698 119.679 120.400 -0.039 0.000 2.382 200 D HA -0.040 4.595 4.640 -0.007 0.000 0.245 200 D C 1.098 177.363 176.300 -0.058 0.000 1.120 200 D CA 0.186 54.175 54.000 -0.020 0.000 0.890 200 D CB 1.708 42.523 40.800 0.025 0.000 1.201 200 D HN -0.181 nan 8.370 nan 0.000 0.433 201 S N 0.928 116.578 115.700 -0.083 0.000 2.383 201 S HA -0.154 4.312 4.470 -0.007 0.000 0.229 201 S C 1.680 176.232 174.600 -0.080 0.000 1.030 201 S CA 1.277 59.438 58.200 -0.065 0.000 1.002 201 S CB 0.105 63.258 63.200 -0.079 0.000 0.829 201 S HN 0.401 nan 8.310 nan 0.000 0.467 202 S N -0.328 115.196 115.700 -0.294 0.000 2.562 202 S HA 0.171 4.637 4.470 -0.007 0.000 0.221 202 S C 0.129 174.700 174.600 -0.047 0.000 0.975 202 S CA -0.278 57.733 58.200 -0.316 0.000 0.918 202 S CB -0.196 62.553 63.200 -0.752 0.000 0.772 202 S HN 0.641 nan 8.310 nan 0.000 0.531 203 Y N 2.156 122.346 120.300 -0.182 0.000 2.442 203 Y HA 0.413 4.960 4.550 -0.006 0.000 0.330 203 Y C -0.385 175.392 175.900 -0.205 0.000 1.129 203 Y CA -0.253 57.763 58.100 -0.141 0.000 1.365 203 Y CB 0.269 38.621 38.460 -0.180 0.000 1.233 203 Y HN 0.042 nan 8.280 nan 0.000 0.529 204 L N 7.116 128.042 121.223 -0.495 0.000 2.381 204 L HA 0.344 4.680 4.340 -0.007 0.000 0.274 204 L C -0.982 175.602 176.870 -0.478 0.000 0.988 204 L CA -0.967 53.614 54.840 -0.431 0.000 0.824 204 L CB 1.147 42.971 42.059 -0.392 0.000 1.263 204 L HN 0.504 nan 8.230 nan 0.000 0.410 205 F N 3.696 123.627 119.950 -0.030 0.000 2.572 205 F HA 0.081 4.602 4.527 -0.009 0.000 0.370 205 F C 1.379 177.140 175.800 -0.065 0.000 1.103 205 F CA 0.422 58.452 58.000 0.051 0.000 1.286 205 F CB 0.112 39.172 39.000 0.101 0.000 1.105 205 F HN 0.614 nan 8.300 nan 0.000 0.583 206 N N -0.526 118.263 118.700 0.148 0.000 2.965 206 N HA -0.152 4.583 4.740 -0.007 0.000 0.232 206 N C 0.193 175.682 175.510 -0.035 0.000 0.913 206 N CA 1.009 54.088 53.050 0.050 0.000 0.981 206 N CB -1.363 37.150 38.487 0.044 0.000 1.077 206 N HN 0.805 nan 8.380 nan 0.000 0.589 207 G N 0.232 108.956 108.800 -0.127 0.000 2.477 207 G HA2 0.466 4.421 3.960 -0.007 0.000 0.304 207 G HA3 0.466 4.421 3.960 -0.007 0.000 0.304 207 G C 0.040 174.858 174.900 -0.137 0.000 1.175 207 G CA -0.341 44.669 45.100 -0.150 0.000 0.907 207 G HN 0.082 nan 8.290 nan 0.000 0.509 208 K N 1.375 121.725 120.400 -0.085 0.000 2.150 208 K HA 0.109 4.424 4.320 -0.007 0.000 0.261 208 K C -0.180 176.399 176.600 -0.036 0.000 1.127 208 K CA -0.365 55.900 56.287 -0.036 0.000 0.989 208 K CB -0.605 31.889 32.500 -0.011 0.000 1.475 208 K HN 0.369 nan 8.250 nan 0.000 0.391 209 N N 3.523 122.195 118.700 -0.046 0.000 2.406 209 N HA 0.108 4.843 4.740 -0.007 0.000 0.251 209 N C -1.040 174.550 175.510 0.134 0.000 1.069 209 N CA -0.300 52.780 53.050 0.051 0.000 0.947 209 N CB 1.500 39.951 38.487 -0.060 0.000 1.111 209 N HN 0.093 nan 8.380 nan 0.000 0.497 210 V N 2.671 122.651 119.914 0.111 0.000 2.293 210 V HA 0.168 4.283 4.120 -0.007 0.000 0.275 210 V C 0.416 176.420 176.094 -0.151 0.000 1.021 210 V CA -0.721 61.594 62.300 0.024 0.000 0.815 210 V CB 1.163 32.955 31.823 -0.051 0.000 1.025 210 V HN 0.559 nan 8.190 nan 0.000 0.448 211 Q N 3.220 122.840 119.800 -0.300 0.000 2.279 211 Q HA 0.462 4.798 4.340 -0.007 0.000 0.256 211 Q C 1.288 177.213 176.000 -0.124 0.000 0.937 211 Q CA 0.195 55.646 55.803 -0.587 0.000 0.933 211 Q CB 1.786 30.215 28.738 -0.515 0.000 1.189 211 Q HN 0.822 nan 8.270 nan 0.000 0.417 212 A N 3.895 126.717 122.820 0.003 0.000 1.892 212 A HA -0.292 4.023 4.320 -0.007 0.000 0.218 212 A C 1.658 179.259 177.584 0.029 0.000 1.188 212 A CA 1.952 54.087 52.037 0.163 0.000 0.631 212 A CB -0.314 18.902 19.000 0.360 0.000 0.822 212 A HN 0.860 nan 8.150 nan 0.000 0.447 213 Q N -0.514 119.321 119.800 0.058 0.000 2.364 213 Q HA 0.174 4.510 4.340 -0.007 0.000 0.207 213 Q C 2.085 178.086 176.000 0.002 0.000 0.970 213 Q CA 1.221 57.051 55.803 0.045 0.000 0.888 213 Q CB -0.589 28.184 28.738 0.059 0.000 0.951 213 Q HN 0.684 nan 8.270 nan 0.000 0.469 214 A N -0.479 122.343 122.820 0.003 0.000 2.014 214 A HA -0.057 4.258 4.320 -0.007 0.000 0.218 214 A C 2.005 179.604 177.584 0.025 0.000 1.163 214 A CA 1.213 53.265 52.037 0.024 0.000 0.652 214 A CB -0.076 18.951 19.000 0.044 0.000 0.808 214 A HN 0.236 nan 8.150 nan 0.000 0.449 215 V N -2.091 117.826 119.914 0.005 0.000 2.672 215 V HA -0.108 4.008 4.120 -0.007 0.000 0.242 215 V C 1.956 177.953 176.094 -0.162 0.000 1.059 215 V CA 1.472 63.773 62.300 0.001 0.000 1.081 215 V CB -0.121 31.804 31.823 0.169 0.000 0.752 215 V HN 0.607 nan 8.190 nan 0.000 0.472 216 c N 0.591 118.984 118.600 -0.344 0.000 2.791 216 c HA 0.639 5.205 4.570 -0.007 0.000 0.270 216 c C 1.270 175.243 174.090 -0.196 0.000 1.257 216 c CA -0.157 55.891 56.329 -0.470 0.000 1.699 216 c CB -1.258 40.526 42.510 -1.210 0.000 1.904 216 c HN 0.800 nan 8.230 nan 0.000 0.603 217 G N 2.100 110.851 108.800 -0.081 0.000 2.690 217 G HA2 -0.106 3.849 3.960 -0.007 0.000 0.686 217 G HA3 -0.106 3.849 3.960 -0.007 0.000 0.686 217 G C -1.508 173.419 174.900 0.045 0.000 1.277 217 G CA -0.187 44.907 45.100 -0.010 0.000 0.799 217 G HN 0.014 nan 8.290 nan 0.000 0.613 218 P HA -0.094 nan 4.420 nan 0.000 0.219 218 P C 1.867 179.202 177.300 0.058 0.000 1.146 218 P CA 1.270 64.399 63.100 0.049 0.000 0.808 218 P CB 0.081 31.801 31.700 0.033 0.000 0.779 219 L N -2.417 118.845 121.223 0.064 0.000 2.599 219 L HA 0.110 4.445 4.340 -0.007 0.000 0.230 219 L C 1.196 178.126 176.870 0.100 0.000 1.141 219 L CA -0.202 54.675 54.840 0.061 0.000 0.877 219 L CB -0.643 41.444 42.059 0.048 0.000 1.009 219 L HN -0.104 nan 8.230 nan 0.000 0.447 220 F N 1.567 121.487 119.950 -0.051 0.000 2.444 220 F HA 0.305 4.827 4.527 -0.008 0.000 0.360 220 F C -0.135 175.638 175.800 -0.045 0.000 1.106 220 F CA -0.550 57.408 58.000 -0.070 0.000 1.170 220 F CB 0.607 39.527 39.000 -0.133 0.000 1.113 220 F HN -0.387 nan 8.300 nan 0.000 0.521 221 V N 8.457 128.110 119.914 -0.435 0.000 2.444 221 V HA 0.482 4.598 4.120 -0.007 0.000 0.294 221 V C -0.269 175.533 176.094 -0.487 0.000 1.022 221 V CA -0.731 61.362 62.300 -0.344 0.000 0.850 221 V CB 1.511 33.237 31.823 -0.162 0.000 0.992 221 V HN 0.620 nan 8.190 nan 0.000 0.426 222 I N 1.648 122.006 120.570 -0.354 0.000 2.548 222 I HA 0.637 4.803 4.170 -0.007 0.000 0.287 222 I C -0.235 175.851 176.117 -0.052 0.000 1.103 222 I CA -0.697 60.462 61.300 -0.233 0.000 1.049 222 I CB 2.044 39.901 38.000 -0.237 0.000 1.232 222 I HN 0.606 nan 8.210 nan 0.000 0.429 223 D N 4.047 124.444 120.400 -0.005 0.000 2.376 223 D HA -0.025 4.611 4.640 -0.007 0.000 0.281 223 D C 0.963 177.373 176.300 0.184 0.000 1.215 223 D CA 0.250 54.299 54.000 0.082 0.000 1.062 223 D CB 0.151 40.993 40.800 0.071 0.000 1.124 223 D HN 0.786 nan 8.370 nan 0.000 0.550 224 H N -0.943 118.206 119.070 0.133 0.000 2.387 224 H HA 0.026 4.578 4.556 -0.007 0.000 0.299 224 H C 1.808 177.364 175.328 0.380 0.000 1.090 224 H CA 2.615 58.811 56.048 0.246 0.000 1.332 224 H CB -0.314 29.571 29.762 0.204 0.000 1.386 224 H HN 0.448 nan 8.280 nan 0.000 0.516 225 A N -0.715 122.235 122.820 0.216 0.000 1.935 225 A HA 0.122 4.438 4.320 -0.007 0.000 0.214 225 A C 2.650 180.146 177.584 -0.145 0.000 1.178 225 A CA 0.847 52.859 52.037 -0.041 0.000 0.640 225 A CB -0.947 18.020 19.000 -0.055 0.000 0.825 225 A HN 0.525 nan 8.150 nan 0.000 0.447 226 G N -0.414 108.360 108.800 -0.044 0.000 2.448 226 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.219 226 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.219 226 G C 1.642 176.544 174.900 0.004 0.000 1.127 226 G CA 1.263 46.333 45.100 -0.049 0.000 0.766 226 G HN 0.453 nan 8.290 nan 0.000 0.552 227 S N -0.200 115.541 115.700 0.068 0.000 2.419 227 S HA -0.072 4.393 4.470 -0.007 0.000 0.233 227 S C 2.022 176.679 174.600 0.095 0.000 1.016 227 S CA 1.092 59.402 58.200 0.183 0.000 0.974 227 S CB -0.068 63.301 63.200 0.282 0.000 0.786 227 S HN 0.325 nan 8.310 nan 0.000 0.492 228 L N 1.219 122.340 121.223 -0.170 0.000 2.200 228 L HA 0.090 4.426 4.340 -0.007 0.000 0.200 228 L C 2.436 179.109 176.870 -0.329 0.000 1.072 228 L CA 1.705 56.259 54.840 -0.476 0.000 0.787 228 L CB -0.804 40.787 42.059 -0.780 0.000 0.957 228 L HN 0.369 nan 8.230 nan 0.000 0.459 229 T N -2.647 111.740 114.554 -0.279 0.000 3.054 229 T HA 0.087 4.432 4.350 -0.007 0.000 0.259 229 T C 1.102 175.712 174.700 -0.149 0.000 1.092 229 T CA 0.362 62.318 62.100 -0.241 0.000 1.121 229 T CB -0.834 67.879 68.868 -0.259 0.000 0.912 229 T HN 0.463 nan 8.240 nan 0.000 0.489 230 S N 1.187 116.859 115.700 -0.046 0.000 2.576 230 S HA 0.088 4.554 4.470 -0.007 0.000 0.272 230 S C 1.274 175.940 174.600 0.111 0.000 1.352 230 S CA -0.225 58.006 58.200 0.052 0.000 1.021 230 S CB 1.030 64.322 63.200 0.153 0.000 0.887 230 S HN 0.332 nan 8.310 nan 0.000 0.542 231 Q N 0.919 120.804 119.800 0.141 0.000 2.124 231 Q HA -0.113 4.223 4.340 -0.007 0.000 0.202 231 Q C 1.518 177.691 176.000 0.289 0.000 0.977 231 Q CA 1.984 57.892 55.803 0.177 0.000 0.850 231 Q CB -0.658 28.164 28.738 0.140 0.000 0.901 231 Q HN 0.849 nan 8.270 nan 0.000 0.429 232 F N 0.115 120.175 119.950 0.183 0.000 2.146 232 F HA -0.081 4.442 4.527 -0.006 0.000 0.298 232 F C 2.047 177.948 175.800 0.168 0.000 1.096 232 F CA 1.746 59.841 58.000 0.159 0.000 1.275 232 F CB -0.612 38.500 39.000 0.187 0.000 1.008 232 F HN 0.043 nan 8.300 nan 0.000 0.480 233 S N -0.545 115.249 115.700 0.156 0.000 2.382 233 S HA -0.244 4.221 4.470 -0.007 0.000 0.228 233 S C 1.778 176.533 174.600 0.259 0.000 1.027 233 S CA 1.361 59.650 58.200 0.148 0.000 0.991 233 S CB -0.879 62.434 63.200 0.189 0.000 0.823 233 S HN 0.656 nan 8.310 nan 0.000 0.469 234 Y N 2.340 122.705 120.300 0.109 0.000 2.200 234 Y HA -0.101 4.445 4.550 -0.006 0.000 0.290 234 Y C 2.149 178.141 175.900 0.152 0.000 1.137 234 Y CA 0.913 59.083 58.100 0.117 0.000 1.163 234 Y CB -0.594 37.787 38.460 -0.132 0.000 0.988 234 Y HN 0.025 nan 8.280 nan 0.000 0.518 235 V N -0.753 119.114 119.914 -0.078 0.000 2.490 235 V HA -0.274 3.841 4.120 -0.007 0.000 0.250 235 V C 2.248 178.238 176.094 -0.173 0.000 1.061 235 V CA 1.718 63.930 62.300 -0.145 0.000 1.064 235 V CB -0.630 31.204 31.823 0.018 0.000 0.670 235 V HN 0.365 nan 8.190 nan 0.000 0.461 236 V N 0.528 120.275 119.914 -0.278 0.000 2.591 236 V HA -0.014 4.102 4.120 -0.007 0.000 0.249 236 V C 2.526 178.548 176.094 -0.121 0.000 1.053 236 V CA 1.730 63.831 62.300 -0.332 0.000 1.068 236 V CB -0.873 30.569 31.823 -0.635 0.000 0.689 236 V HN 0.583 nan 8.190 nan 0.000 0.462 237 G N -0.201 108.634 108.800 0.057 0.000 2.394 237 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.215 237 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.215 237 G C 1.703 176.628 174.900 0.042 0.000 1.165 237 G CA 0.721 45.892 45.100 0.118 0.000 0.784 237 G HN 0.406 nan 8.290 nan 0.000 0.535 238 R N 0.307 120.791 120.500 -0.026 0.000 2.096 238 R HA -0.045 4.291 4.340 -0.007 0.000 0.235 238 R C 2.668 178.958 176.300 -0.018 0.000 1.127 238 R CA 1.618 57.674 56.100 -0.074 0.000 0.968 238 R CB -0.368 29.735 30.300 -0.329 0.000 0.861 238 R HN 0.360 nan 8.270 nan 0.000 0.440 239 S N -0.216 115.469 115.700 -0.024 0.000 2.356 239 S HA -0.114 4.352 4.470 -0.007 0.000 0.223 239 S C 1.956 176.566 174.600 0.017 0.000 1.032 239 S CA 1.227 59.441 58.200 0.024 0.000 1.005 239 S CB -0.197 63.057 63.200 0.089 0.000 0.867 239 S HN 0.528 nan 8.310 nan 0.000 0.449 240 A N 1.353 124.162 122.820 -0.019 0.000 1.902 240 A HA 0.067 4.383 4.320 -0.007 0.000 0.217 240 A C 2.164 179.733 177.584 -0.026 0.000 1.181 240 A CA 1.457 53.469 52.037 -0.042 0.000 0.623 240 A CB -0.805 18.127 19.000 -0.115 0.000 0.818 240 A HN 0.582 nan 8.150 nan 0.000 0.443 241 L N -1.262 119.952 121.223 -0.015 0.000 2.291 241 L HA -0.081 4.254 4.340 -0.007 0.000 0.214 241 L C 2.595 179.531 176.870 0.109 0.000 1.120 241 L CA 0.642 55.503 54.840 0.036 0.000 0.799 241 L CB -0.333 41.755 42.059 0.047 0.000 0.925 241 L HN 0.232 nan 8.230 nan 0.000 0.446 242 R N -0.589 119.960 120.500 0.081 0.000 2.189 242 R HA 0.141 4.476 4.340 -0.007 0.000 0.203 242 R C 1.130 177.458 176.300 0.048 0.000 1.012 242 R CA 0.099 56.243 56.100 0.074 0.000 1.015 242 R CB -0.273 30.064 30.300 0.062 0.000 0.938 242 R HN 0.134 nan 8.270 nan 0.000 0.472 243 S N 1.385 117.106 115.700 0.036 0.000 2.558 243 S HA -0.053 4.413 4.470 -0.007 0.000 0.293 243 S C 1.310 175.924 174.600 0.022 0.000 1.292 243 S CA 0.383 58.599 58.200 0.025 0.000 1.063 243 S CB 0.698 63.910 63.200 0.019 0.000 0.831 243 S HN 0.480 nan 8.310 nan 0.000 0.499 244 T N 0.861 115.426 114.554 0.018 0.000 3.113 244 T HA -0.005 4.341 4.350 -0.007 0.000 0.256 244 T C 1.550 176.256 174.700 0.011 0.000 1.131 244 T CA 0.875 62.984 62.100 0.015 0.000 1.074 244 T CB -0.537 68.338 68.868 0.013 0.000 0.944 244 T HN 0.748 nan 8.240 nan 0.000 0.516 245 T N -2.524 112.035 114.554 0.009 0.000 3.044 245 T HA 0.478 4.824 4.350 -0.007 0.000 0.250 245 T C 1.972 176.672 174.700 0.001 0.000 1.081 245 T CA 0.508 62.611 62.100 0.005 0.000 1.040 245 T CB -0.239 68.632 68.868 0.005 0.000 0.962 245 T HN 0.755 nan 8.240 nan 0.000 0.506 246 G N 0.820 109.621 108.800 0.001 0.000 2.176 246 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.253 246 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.253 246 G C -0.213 174.675 174.900 -0.021 0.000 0.979 246 G CA 0.117 45.213 45.100 -0.008 0.000 0.641 246 G HN 0.701 nan 8.290 nan 0.000 0.530 247 Q N -0.429 119.363 119.800 -0.012 0.000 2.423 247 Q HA 0.718 5.054 4.340 -0.007 0.000 0.278 247 Q C 0.170 176.174 176.000 0.006 0.000 1.097 247 Q CA -0.481 55.312 55.803 -0.017 0.000 0.809 247 Q CB 2.123 30.854 28.738 -0.012 0.000 1.391 247 Q HN 0.858 nan 8.270 nan 0.000 0.428 248 A N 1.722 124.548 122.820 0.010 0.000 2.531 248 A HA 0.153 4.469 4.320 -0.007 0.000 0.236 248 A C -0.349 177.316 177.584 0.135 0.000 1.062 248 A CA 0.319 52.399 52.037 0.072 0.000 0.760 248 A CB 0.183 19.216 19.000 0.055 0.000 0.995 248 A HN 0.586 nan 8.150 nan 0.000 0.501 249 R N 2.361 122.943 120.500 0.136 0.000 2.338 249 R HA 0.310 4.645 4.340 -0.007 0.000 0.317 249 R C 0.847 177.094 176.300 -0.088 0.000 0.968 249 R CA -0.291 55.837 56.100 0.047 0.000 0.849 249 R CB 1.408 31.711 30.300 0.006 0.000 1.128 249 R HN 0.808 nan 8.270 nan 0.000 0.448 250 S N 2.043 117.613 115.700 -0.217 0.000 2.402 250 S HA -0.242 4.224 4.470 -0.007 0.000 0.233 250 S C 1.873 176.124 174.600 -0.582 0.000 1.030 250 S CA 1.700 59.530 58.200 -0.617 0.000 1.003 250 S CB -0.039 63.001 63.200 -0.267 0.000 0.813 250 S HN 0.790 nan 8.310 nan 0.000 0.477 251 A N 1.302 123.956 122.820 -0.277 0.000 2.121 251 A HA -0.073 4.242 4.320 -0.007 0.000 0.218 251 A C 1.435 178.931 177.584 -0.147 0.000 1.154 251 A CA 1.179 53.111 52.037 -0.175 0.000 0.679 251 A CB -0.244 18.701 19.000 -0.091 0.000 0.795 251 A HN 0.311 nan 8.150 nan 0.000 0.458 252 D N -1.993 118.316 120.400 -0.151 0.000 2.350 252 D HA 0.190 4.826 4.640 -0.007 0.000 0.213 252 D C 0.034 176.376 176.300 0.069 0.000 1.031 252 D CA 0.630 54.623 54.000 -0.013 0.000 0.861 252 D CB 0.089 40.928 40.800 0.065 0.000 0.926 252 D HN 0.697 nan 8.370 nan 0.000 0.520 253 Y N -1.978 118.332 120.300 0.016 0.000 2.615 253 Y HA 0.736 5.281 4.550 -0.009 0.000 0.341 253 Y C 0.074 176.026 175.900 0.086 0.000 1.089 253 Y CA -1.374 56.754 58.100 0.046 0.000 1.049 253 Y CB 1.226 39.686 38.460 0.001 0.000 1.296 253 Y HN -0.144 nan 8.280 nan 0.000 0.470 254 G N 0.523 109.510 108.800 0.312 0.000 2.490 254 G HA2 0.271 4.226 3.960 -0.007 0.000 0.308 254 G HA3 0.271 4.226 3.960 -0.007 0.000 0.308 254 G C -0.229 174.755 174.900 0.140 0.000 1.286 254 G CA -0.508 44.702 45.100 0.182 0.000 0.825 254 G HN 0.815 nan 8.290 nan 0.000 0.479 255 I N 0.922 121.509 120.570 0.028 0.000 2.248 255 I HA -0.211 3.955 4.170 -0.007 0.000 0.248 255 I C 3.080 179.171 176.117 -0.042 0.000 1.107 255 I CA 2.275 63.541 61.300 -0.055 0.000 1.373 255 I CB -0.403 37.567 38.000 -0.050 0.000 1.055 255 I HN 0.653 nan 8.210 nan 0.000 0.418 256 T N -2.775 111.787 114.554 0.013 0.000 3.007 256 T HA -0.120 4.225 4.350 -0.007 0.000 0.270 256 T C 1.199 175.936 174.700 0.060 0.000 1.107 256 T CA 1.010 63.126 62.100 0.028 0.000 1.118 256 T CB -0.330 68.560 68.868 0.037 0.000 0.889 256 T HN 0.332 nan 8.240 nan 0.000 0.506 257 D N 0.321 120.786 120.400 0.110 0.000 2.339 257 D HA 0.121 4.757 4.640 -0.007 0.000 0.217 257 D C 0.114 176.533 176.300 0.199 0.000 1.050 257 D CA 0.009 54.132 54.000 0.206 0.000 0.856 257 D CB -0.130 40.867 40.800 0.328 0.000 0.922 257 D HN 0.444 nan 8.370 nan 0.000 0.518 258 c N 2.541 121.097 118.600 -0.073 0.000 3.585 258 c HA 0.128 4.694 4.570 -0.007 0.000 0.575 258 c C 0.816 174.885 174.090 -0.036 0.000 1.068 258 c CA -0.941 55.116 56.329 -0.453 0.000 1.113 258 c CB -2.390 39.664 42.510 -0.760 0.000 1.381 258 c HN 0.122 nan 8.230 nan 0.000 0.635 259 N N 2.253 121.081 118.700 0.212 0.000 2.444 259 N HA 0.279 5.014 4.740 -0.007 0.000 0.262 259 N C -1.311 174.434 175.510 0.392 0.000 0.974 259 N CA -2.140 51.073 53.050 0.271 0.000 0.933 259 N CB 1.918 40.506 38.487 0.168 0.000 1.137 259 N HN 0.157 nan 8.380 nan 0.000 0.498 260 P HA 0.036 nan 4.420 nan 0.000 0.236 260 P C 0.213 177.524 177.300 0.017 0.000 1.177 260 P CA 0.433 63.565 63.100 0.054 0.000 0.773 260 P CB 0.689 32.269 31.700 -0.200 0.000 0.878 261 L N 0.622 121.870 121.223 0.041 0.000 2.439 261 L HA 0.333 4.668 4.340 -0.007 0.000 0.261 261 L C -2.050 174.812 176.870 -0.014 0.000 1.153 261 L CA -2.506 52.331 54.840 -0.004 0.000 0.808 261 L CB -0.530 41.525 42.059 -0.006 0.000 1.126 261 L HN -0.277 nan 8.230 nan 0.000 0.460 262 P HA -0.065 nan 4.420 nan 0.000 0.266 262 P C -0.592 176.640 177.300 -0.113 0.000 1.186 262 P CA -0.038 62.999 63.100 -0.105 0.000 0.767 262 P CB 0.399 32.022 31.700 -0.128 0.000 0.820 263 A N 3.158 125.874 122.820 -0.173 0.000 2.609 263 A HA -0.139 4.176 4.320 -0.007 0.000 0.232 263 A C 1.333 178.776 177.584 -0.235 0.000 1.041 263 A CA 0.556 52.452 52.037 -0.235 0.000 0.753 263 A CB -0.734 17.978 19.000 -0.480 0.000 0.966 263 A HN 0.655 nan 8.150 nan 0.000 0.510 264 N N 0.896 119.480 118.700 -0.193 0.000 2.223 264 N HA -0.136 4.600 4.740 -0.007 0.000 0.185 264 N C 0.287 175.685 175.510 -0.187 0.000 1.016 264 N CA 1.351 54.312 53.050 -0.147 0.000 0.863 264 N CB -0.032 38.405 38.487 -0.084 0.000 0.983 264 N HN 0.714 nan 8.380 nan 0.000 0.429 265 D N 0.502 120.726 120.400 -0.293 0.000 2.363 265 D HA 0.033 4.668 4.640 -0.007 0.000 0.226 265 D C 0.216 176.372 176.300 -0.240 0.000 1.020 265 D CA 0.403 54.243 54.000 -0.266 0.000 0.892 265 D CB 0.059 40.655 40.800 -0.341 0.000 0.900 265 D HN 0.294 nan 8.370 nan 0.000 0.531 266 L N 0.941 122.016 121.223 -0.247 0.000 2.375 266 L HA 0.171 4.507 4.340 -0.007 0.000 0.271 266 L C 1.258 178.044 176.870 -0.141 0.000 1.107 266 L CA -0.551 54.167 54.840 -0.203 0.000 0.806 266 L CB 1.053 42.979 42.059 -0.221 0.000 1.146 266 L HN -0.053 nan 8.230 nan 0.000 0.447 267 T N -1.210 113.275 114.554 -0.115 0.000 2.813 267 T HA 0.164 4.510 4.350 -0.007 0.000 0.297 267 T C -1.900 172.750 174.700 -0.083 0.000 1.036 267 T CA -1.478 60.570 62.100 -0.086 0.000 1.044 267 T CB 0.981 69.807 68.868 -0.070 0.000 0.993 267 T HN 0.360 nan 8.240 nan 0.000 0.535 268 P HA -0.092 nan 4.420 nan 0.000 0.218 268 P C 1.442 178.705 177.300 -0.063 0.000 1.148 268 P CA 1.035 64.098 63.100 -0.061 0.000 0.822 268 P CB 0.081 31.752 31.700 -0.048 0.000 0.784 269 E N -0.171 119.992 120.200 -0.060 0.000 2.072 269 E HA -0.228 4.118 4.350 -0.007 0.000 0.191 269 E C 1.935 178.491 176.600 -0.073 0.000 0.985 269 E CA 1.048 57.412 56.400 -0.059 0.000 0.801 269 E CB -0.202 29.468 29.700 -0.051 0.000 0.750 269 E HN 0.271 nan 8.360 nan 0.000 0.452 270 Q N 0.083 119.832 119.800 -0.085 0.000 2.172 270 Q HA -0.098 4.238 4.340 -0.007 0.000 0.200 270 Q C 2.090 178.019 176.000 -0.119 0.000 0.964 270 Q CA 1.122 56.862 55.803 -0.105 0.000 0.855 270 Q CB 0.127 28.793 28.738 -0.119 0.000 0.918 270 Q HN 0.155 nan 8.270 nan 0.000 0.444 271 K N -0.023 120.310 120.400 -0.111 0.000 2.057 271 K HA -0.101 4.214 4.320 -0.007 0.000 0.206 271 K C 2.096 178.637 176.600 -0.098 0.000 1.050 271 K CA 1.244 57.464 56.287 -0.112 0.000 0.935 271 K CB -0.105 32.337 32.500 -0.098 0.000 0.715 271 K HN 0.018 nan 8.250 nan 0.000 0.439 272 V N 1.675 121.540 119.914 -0.082 0.000 2.287 272 V HA -0.288 3.828 4.120 -0.007 0.000 0.248 272 V C 2.424 178.470 176.094 -0.080 0.000 1.053 272 V CA 2.142 64.399 62.300 -0.072 0.000 1.027 272 V CB -0.742 31.045 31.823 -0.060 0.000 0.646 272 V HN 0.376 nan 8.190 nan 0.000 0.447 273 A N -0.053 122.715 122.820 -0.086 0.000 1.908 273 A HA -0.156 4.159 4.320 -0.007 0.000 0.218 273 A C 2.405 179.918 177.584 -0.118 0.000 1.181 273 A CA 2.221 54.201 52.037 -0.094 0.000 0.627 273 A CB -0.850 18.093 19.000 -0.095 0.000 0.818 273 A HN 0.606 nan 8.150 nan 0.000 0.445 274 A N -0.391 122.347 122.820 -0.137 0.000 1.972 274 A HA 0.198 4.514 4.320 -0.007 0.000 0.219 274 A C 2.397 179.888 177.584 -0.155 0.000 1.169 274 A CA 1.876 53.809 52.037 -0.173 0.000 0.635 274 A CB -0.793 18.094 19.000 -0.188 0.000 0.810 274 A HN 1.053 nan 8.150 nan 0.000 0.446 275 A N -0.640 122.110 122.820 -0.117 0.000 2.014 275 A HA 0.355 4.670 4.320 -0.007 0.000 0.218 275 A C 1.959 179.496 177.584 -0.079 0.000 1.163 275 A CA 1.437 53.418 52.037 -0.093 0.000 0.652 275 A CB -0.470 18.485 19.000 -0.075 0.000 0.808 275 A HN 1.073 nan 8.150 nan 0.000 0.449 276 A N -0.919 121.853 122.820 -0.080 0.000 2.507 276 A HA 0.467 4.783 4.320 -0.007 0.000 0.270 276 A C 1.392 178.938 177.584 -0.064 0.000 1.318 276 A CA -0.070 51.930 52.037 -0.062 0.000 0.924 276 A CB -0.455 18.511 19.000 -0.057 0.000 1.061 276 A HN 0.387 nan 8.150 nan 0.000 0.516 277 L N -0.932 120.236 121.223 -0.091 0.000 2.081 277 L HA -0.153 4.183 4.340 -0.007 0.000 0.212 277 L C 1.891 178.763 176.870 0.002 0.000 1.080 277 L CA 1.754 56.530 54.840 -0.106 0.000 0.754 277 L CB -0.404 41.511 42.059 -0.240 0.000 0.893 277 L HN 0.394 nan 8.230 nan 0.000 0.433 278 L N -1.082 120.166 121.223 0.042 0.000 2.240 278 L HA 0.051 4.387 4.340 -0.007 0.000 0.211 278 L C 2.525 179.415 176.870 0.032 0.000 1.106 278 L CA 1.458 56.355 54.840 0.095 0.000 0.793 278 L CB -1.243 40.878 42.059 0.103 0.000 0.927 278 L HN 0.289 nan 8.230 nan 0.000 0.446 279 A N 0.616 123.434 122.820 -0.004 0.000 1.859 279 A HA -0.172 4.143 4.320 -0.007 0.000 0.217 279 A C 0.106 177.663 177.584 -0.046 0.000 1.198 279 A CA 2.086 54.106 52.037 -0.028 0.000 0.629 279 A CB -1.997 16.981 19.000 -0.037 0.000 0.830 279 A HN 0.330 nan 8.150 nan 0.000 0.446 280 P HA -0.086 nan 4.420 nan 0.000 0.216 280 P C 1.696 178.928 177.300 -0.113 0.000 1.150 280 P CA 1.828 64.873 63.100 -0.093 0.000 0.837 280 P CB -0.132 31.519 31.700 -0.082 0.000 0.786 281 A N 0.147 122.939 122.820 -0.047 0.000 1.877 281 A HA -0.113 4.203 4.320 -0.007 0.000 0.216 281 A C 2.343 179.888 177.584 -0.065 0.000 1.186 281 A CA 2.153 54.168 52.037 -0.038 0.000 0.620 281 A CB -1.615 17.415 19.000 0.050 0.000 0.822 281 A HN 0.196 nan 8.150 nan 0.000 0.443 282 A N -0.286 122.505 122.820 -0.048 0.000 1.930 282 A HA 0.200 4.516 4.320 -0.007 0.000 0.217 282 A C 2.476 180.014 177.584 -0.077 0.000 1.175 282 A CA 1.969 53.973 52.037 -0.055 0.000 0.627 282 A CB -0.923 18.053 19.000 -0.039 0.000 0.815 282 A HN 1.023 nan 8.150 nan 0.000 0.443 283 A N -0.078 122.685 122.820 -0.095 0.000 1.902 283 A HA 0.177 4.493 4.320 -0.007 0.000 0.217 283 A C 2.496 179.990 177.584 -0.150 0.000 1.181 283 A CA 2.010 53.980 52.037 -0.112 0.000 0.623 283 A CB -0.979 17.948 19.000 -0.121 0.000 0.818 283 A HN 1.019 nan 8.150 nan 0.000 0.443 284 A N -0.143 122.546 122.820 -0.220 0.000 1.898 284 A HA -0.048 4.268 4.320 -0.007 0.000 0.216 284 A C 2.125 179.631 177.584 -0.131 0.000 1.181 284 A CA 1.455 53.319 52.037 -0.290 0.000 0.620 284 A CB -0.567 18.145 19.000 -0.480 0.000 0.819 284 A HN 0.495 nan 8.150 nan 0.000 0.442 285 I N -0.503 120.010 120.570 -0.095 0.000 2.142 285 I HA -0.211 3.955 4.170 -0.007 0.000 0.240 285 I C 2.345 178.433 176.117 -0.049 0.000 1.078 285 I CA 1.181 62.447 61.300 -0.057 0.000 1.343 285 I CB -0.369 37.593 38.000 -0.063 0.000 1.046 285 I HN 0.144 nan 8.210 nan 0.000 0.405 286 V N 1.007 120.887 119.914 -0.058 0.000 2.392 286 V HA -0.295 3.821 4.120 -0.007 0.000 0.249 286 V C 2.409 178.482 176.094 -0.035 0.000 1.059 286 V CA 2.127 64.399 62.300 -0.046 0.000 1.051 286 V CB -0.869 30.924 31.823 -0.049 0.000 0.658 286 V HN 0.538 nan 8.190 nan 0.000 0.455 287 A N -0.493 122.302 122.820 -0.043 0.000 2.195 287 A HA 0.425 4.741 4.320 -0.007 0.000 0.210 287 A C 1.497 179.081 177.584 0.000 0.000 1.165 287 A CA 0.728 52.749 52.037 -0.026 0.000 0.806 287 A CB -0.451 18.525 19.000 -0.041 0.000 0.847 287 A HN 0.515 nan 8.150 nan 0.000 0.482 288 G N 0.631 109.434 108.800 0.005 0.000 2.611 288 G HA2 0.426 4.382 3.960 -0.007 0.000 0.273 288 G HA3 0.426 4.382 3.960 -0.007 0.000 0.273 288 G C -2.268 172.658 174.900 0.043 0.000 1.305 288 G CA -0.991 44.135 45.100 0.043 0.000 1.010 288 G HN 0.224 nan 8.290 nan 0.000 0.509 289 P HA 0.221 nan 4.420 nan 0.000 0.269 289 P C -0.941 176.397 177.300 0.064 0.000 1.209 289 P CA 0.258 63.391 63.100 0.055 0.000 0.776 289 P CB 0.915 32.649 31.700 0.056 0.000 0.876 290 K N 1.542 121.984 120.400 0.069 0.000 2.469 290 K HA 0.440 4.756 4.320 -0.007 0.000 0.254 290 K C -0.270 176.403 176.600 0.122 0.000 0.939 290 K CA -0.744 55.602 56.287 0.099 0.000 0.812 290 K CB 2.615 35.156 32.500 0.069 0.000 1.301 290 K HN 0.544 nan 8.250 nan 0.000 0.433 291 Q N 0.399 120.328 119.800 0.215 0.000 2.534 291 Q HA 0.352 4.688 4.340 -0.007 0.000 0.290 291 Q C -1.038 175.156 176.000 0.324 0.000 0.991 291 Q CA -0.969 54.939 55.803 0.175 0.000 0.783 291 Q CB 1.167 29.931 28.738 0.042 0.000 1.470 291 Q HN 0.374 nan 8.270 nan 0.000 0.406 292 N N 0.226 119.008 118.700 0.137 0.000 2.376 292 N HA 0.283 5.019 4.740 -0.007 0.000 0.249 292 N C -1.387 173.997 175.510 -0.211 0.000 1.140 292 N CA 0.024 53.196 53.050 0.204 0.000 0.870 292 N CB -0.184 38.379 38.487 0.128 0.000 1.124 292 N HN 0.680 nan 8.380 nan 0.000 0.505 293 c N -2.339 115.718 118.600 -0.906 0.000 3.292 293 c HA 0.460 5.026 4.570 -0.007 0.000 0.338 293 c C -0.433 172.607 174.090 -1.751 0.000 1.323 293 c CA -1.466 54.042 56.329 -1.368 0.000 1.232 293 c CB 0.894 43.054 42.510 -0.583 0.000 1.517 293 c HN 0.381 nan 8.230 nan 0.000 0.470 294 E N 2.396 121.890 120.200 -1.176 0.000 2.259 294 E HA 0.527 4.872 4.350 -0.007 0.000 0.281 294 E C -2.164 174.230 176.600 -0.343 0.000 1.027 294 E CA -1.486 54.552 56.400 -0.602 0.000 0.838 294 E CB 1.223 30.807 29.700 -0.193 0.000 1.066 294 E HN 0.555 nan 8.360 nan 0.000 0.401 295 P HA -0.067 nan 4.420 nan 0.000 0.266 295 P C -0.775 176.450 177.300 -0.124 0.000 1.193 295 P CA 0.149 63.158 63.100 -0.152 0.000 0.770 295 P CB 0.457 32.097 31.700 -0.101 0.000 0.836 296 D N 1.711 122.048 120.400 -0.106 0.000 2.423 296 D HA 0.088 4.724 4.640 -0.007 0.000 0.238 296 D C 0.671 176.921 176.300 -0.084 0.000 1.142 296 D CA 0.201 54.149 54.000 -0.087 0.000 0.884 296 D CB 0.437 41.192 40.800 -0.074 0.000 1.199 296 D HN 0.246 nan 8.370 nan 0.000 0.438 297 L N 1.554 122.731 121.223 -0.076 0.000 2.397 297 L HA 0.199 4.535 4.340 -0.007 0.000 0.271 297 L C 1.068 177.848 176.870 -0.150 0.000 1.148 297 L CA -0.400 54.385 54.840 -0.092 0.000 0.825 297 L CB 0.430 42.467 42.059 -0.037 0.000 1.117 297 L HN 0.176 nan 8.230 nan 0.000 0.456 298 M N 2.998 122.438 119.600 -0.267 0.000 2.226 298 M HA 0.113 4.589 4.480 -0.007 0.000 0.324 298 M C -1.303 174.774 176.300 -0.371 0.000 1.112 298 M CA -1.371 53.734 55.300 -0.324 0.000 1.176 298 M CB 0.584 32.934 32.600 -0.416 0.000 1.430 298 M HN 0.321 nan 8.290 nan 0.000 0.462 299 P HA -0.245 nan 4.420 nan 0.000 0.217 299 P C 0.994 178.254 177.300 -0.067 0.000 1.158 299 P CA 1.879 64.923 63.100 -0.092 0.000 0.887 299 P CB -0.341 31.352 31.700 -0.012 0.000 0.792 300 Y N -1.505 118.778 120.300 -0.027 0.000 2.333 300 Y HA 0.053 4.599 4.550 -0.006 0.000 0.290 300 Y C 2.067 177.984 175.900 0.028 0.000 1.144 300 Y CA 0.856 58.942 58.100 -0.023 0.000 1.228 300 Y CB -1.652 36.743 38.460 -0.109 0.000 0.985 300 Y HN -0.121 nan 8.280 nan 0.000 0.542 301 A N 0.670 123.305 122.820 -0.309 0.000 2.169 301 A HA 0.157 4.473 4.320 -0.007 0.000 0.210 301 A C 2.161 179.841 177.584 0.159 0.000 1.168 301 A CA 0.007 51.991 52.037 -0.089 0.000 0.813 301 A CB -0.370 18.407 19.000 -0.372 0.000 0.861 301 A HN 0.422 nan 8.150 nan 0.000 0.481 302 R N 0.211 120.718 120.500 0.012 0.000 2.091 302 R HA -0.130 4.205 4.340 -0.007 0.000 0.238 302 R C -0.896 175.392 176.300 -0.021 0.000 1.136 302 R CA 1.878 57.980 56.100 0.004 0.000 0.959 302 R CB -1.459 28.816 30.300 -0.041 0.000 0.856 302 R HN 0.363 nan 8.270 nan 0.000 0.437 303 P HA -0.128 nan 4.420 nan 0.000 0.225 303 P C 0.346 177.407 177.300 -0.397 0.000 1.148 303 P CA 1.211 64.110 63.100 -0.335 0.000 0.779 303 P CB 0.020 31.387 31.700 -0.555 0.000 0.780 304 F N -1.464 118.534 119.950 0.078 0.000 2.765 304 F HA 0.346 4.869 4.527 -0.007 0.000 0.302 304 F C 1.488 177.349 175.800 0.101 0.000 1.111 304 F CA 0.075 58.137 58.000 0.103 0.000 1.359 304 F CB -0.180 38.921 39.000 0.168 0.000 1.097 304 F HN -0.140 nan 8.300 nan 0.000 0.577 305 A N -0.081 122.853 122.820 0.189 0.000 2.663 305 A HA 0.458 4.773 4.320 -0.007 0.000 0.273 305 A C -0.151 177.478 177.584 0.075 0.000 0.932 305 A CA -0.228 51.897 52.037 0.147 0.000 1.055 305 A CB -0.653 18.446 19.000 0.165 0.000 1.206 305 A HN -0.058 nan 8.150 nan 0.000 0.485 306 V N 0.562 120.501 119.914 0.042 0.000 2.617 306 V HA 0.359 4.474 4.120 -0.007 0.000 0.304 306 V C 1.686 177.794 176.094 0.024 0.000 1.040 306 V CA 2.101 64.409 62.300 0.014 0.000 1.149 306 V CB 0.436 32.255 31.823 -0.008 0.000 0.914 306 V HN 1.463 nan 8.190 nan 0.000 0.487 307 G N 3.939 112.749 108.800 0.016 0.000 2.284 307 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.230 307 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.230 307 G C 0.327 175.241 174.900 0.024 0.000 1.021 307 G CA -0.136 44.975 45.100 0.018 0.000 0.619 307 G HN 0.550 nan 8.290 nan 0.000 0.510 308 K N 0.721 121.141 120.400 0.033 0.000 2.219 308 K HA 0.476 4.792 4.320 -0.007 0.000 0.258 308 K C 0.448 177.058 176.600 0.016 0.000 1.008 308 K CA -0.450 55.858 56.287 0.036 0.000 0.928 308 K CB 0.920 33.452 32.500 0.054 0.000 0.983 308 K HN 0.487 nan 8.250 nan 0.000 0.484 309 R N 0.842 121.349 120.500 0.011 0.000 2.387 309 R HA 0.248 4.584 4.340 -0.007 0.000 0.314 309 R C -0.347 175.924 176.300 -0.049 0.000 0.958 309 R CA -0.192 55.898 56.100 -0.017 0.000 0.846 309 R CB 0.893 31.184 30.300 -0.014 0.000 1.147 309 R HN 0.880 nan 8.270 nan 0.000 0.447 310 T N -0.719 113.790 114.554 -0.075 0.000 2.841 310 T HA 0.203 4.548 4.350 -0.007 0.000 0.276 310 T C 1.376 175.985 174.700 -0.153 0.000 1.003 310 T CA -0.792 61.233 62.100 -0.126 0.000 0.995 310 T CB 0.922 69.732 68.868 -0.098 0.000 1.260 310 T HN 0.664 nan 8.240 nan 0.000 0.581 311 c N 0.678 119.164 118.600 -0.190 0.000 2.403 311 c HA -0.031 4.535 4.570 -0.007 0.000 0.279 311 c C 2.989 177.012 174.090 -0.112 0.000 1.269 311 c CA 1.260 57.484 56.329 -0.175 0.000 1.774 311 c CB -1.635 40.768 42.510 -0.178 0.000 1.993 311 c HN 0.919 nan 8.230 nan 0.000 0.496 312 S N -0.870 114.777 115.700 -0.089 0.000 2.548 312 S HA 0.423 4.889 4.470 -0.007 0.000 0.215 312 S C 0.913 175.482 174.600 -0.053 0.000 0.976 312 S CA 0.765 58.927 58.200 -0.063 0.000 0.908 312 S CB 0.163 63.330 63.200 -0.054 0.000 0.781 312 S HN 0.915 nan 8.310 nan 0.000 0.519 313 G N 1.175 109.941 108.800 -0.057 0.000 2.270 313 G HA2 0.004 3.959 3.960 -0.007 0.000 0.268 313 G HA3 0.004 3.959 3.960 -0.007 0.000 0.268 313 G C -1.322 173.557 174.900 -0.035 0.000 1.312 313 G CA -1.068 44.007 45.100 -0.042 0.000 1.050 313 G HN 0.067 nan 8.290 nan 0.000 0.474 314 I N 1.448 122.004 120.570 -0.024 0.000 2.496 314 I HA 0.293 4.459 4.170 -0.007 0.000 0.285 314 I C 1.254 177.362 176.117 -0.016 0.000 1.080 314 I CA -0.182 61.108 61.300 -0.015 0.000 1.404 314 I CB 0.892 38.887 38.000 -0.009 0.000 1.403 314 I HN 0.342 nan 8.210 nan 0.000 0.539 315 V N 6.648 126.556 119.914 -0.010 0.000 2.715 315 V HA 0.314 4.429 4.120 -0.007 0.000 0.299 315 V C 0.581 176.668 176.094 -0.012 0.000 1.054 315 V CA -0.045 62.249 62.300 -0.011 0.000 1.077 315 V CB 1.077 32.902 31.823 0.003 0.000 0.972 315 V HN 1.001 nan 8.190 nan 0.000 0.484 316 T N 2.660 117.202 114.554 -0.021 0.000 2.868 316 T HA 0.626 4.971 4.350 -0.007 0.000 0.306 316 T C -2.824 171.854 174.700 -0.037 0.000 1.224 316 T CA -1.606 60.478 62.100 -0.026 0.000 1.012 316 T CB 1.777 70.631 68.868 -0.024 0.000 1.221 316 T HN 0.407 nan 8.240 nan 0.000 0.499 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 317 P CB 0.000 31.657 31.700 -0.071 0.000 0.726