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 2vx5_1_A DATA FIRST_RESID 53 DATA SEQUENCE LPALIDTQAT AETRALYRNL AKLRYKHLLF GHEDSLAYGV HWEGDMDRSD DATA SEQUENCE VRDVTGANPA VYGWELGGLE LGHTANLDAV NFEKMQHWIK AGYSRGGVIT DATA SEQUENCE ISWHVFNPVS GGNSWDKTPA VHELIPGGAR HATLKAYLDT FVAFNEGLAD DATA SEQUENCE VDAQGNKHYP PIIFRPWHEH NGDWFWWGKG HASEQDYIAL WRFTVHYLRD DATA SEQUENCE EKKLRNLIYA YSPDRSRIDM ANFEAGYLYG YPGDAYVDII GLDNYWDVGH DATA SEQUENCE EANTASADEQ KAALTASLKQ LVQIARSKGK IAALTETGNN RLTIDNFWTE DATA SEQUENCE RLLGPISADA DASEIAYVMV WRNANLAREK SEQFFAPFPG QATADDFKRF DATA SEQUENCE YQSEVVLFED ELPPLYR 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 53 L HA 0.000 nan 4.340 nan 0.000 0.249 53 L C 0.000 176.931 176.870 0.101 0.000 1.165 53 L CA 0.000 54.889 54.840 0.081 0.000 0.813 53 L CB 0.000 42.105 42.059 0.077 0.000 0.961 54 P HA 0.598 nan 4.420 nan 0.000 0.269 54 P C -0.225 177.266 177.300 0.319 0.000 1.209 54 P CA 0.884 64.091 63.100 0.178 0.000 0.776 54 P CB 1.074 32.813 31.700 0.065 0.000 0.876 55 A N 2.578 125.597 122.820 0.332 0.000 2.355 55 A HA 0.538 4.858 4.320 0.000 0.000 0.317 55 A C -0.317 177.366 177.584 0.166 0.000 1.094 55 A CA -0.831 51.360 52.037 0.257 0.000 0.764 55 A CB 0.584 19.668 19.000 0.140 0.000 1.230 55 A HN 0.534 nan 8.150 nan 0.000 0.448 56 L N 2.698 123.917 121.223 -0.006 0.000 2.467 56 L HA 0.108 4.448 4.340 0.000 0.000 0.270 56 L C 1.884 178.718 176.870 -0.061 0.000 1.205 56 L CA -0.062 54.654 54.840 -0.206 0.000 0.828 56 L CB 0.603 42.532 42.059 -0.215 0.000 1.101 56 L HN 0.888 nan 8.230 nan 0.000 0.479 57 I N -1.935 118.605 120.570 -0.050 0.000 2.614 57 I HA -0.059 4.111 4.170 0.000 0.000 0.258 57 I C 0.671 176.765 176.117 -0.039 0.000 1.189 57 I CA 0.801 62.073 61.300 -0.047 0.000 1.462 57 I CB -0.186 37.764 38.000 -0.083 0.000 1.092 57 I HN 0.534 nan 8.210 nan 0.000 0.442 58 D N 2.572 122.973 120.400 0.001 0.000 2.411 58 D HA 0.067 4.708 4.640 0.000 0.000 0.225 58 D C 1.426 177.726 176.300 -0.001 0.000 1.156 58 D CA 0.142 54.147 54.000 0.009 0.000 0.874 58 D CB 1.135 41.961 40.800 0.044 0.000 1.034 58 D HN 0.314 nan 8.370 nan 0.000 0.502 59 T N 0.670 115.221 114.554 -0.005 0.000 3.098 59 T HA -0.121 4.230 4.350 0.000 0.000 0.266 59 T C 1.051 175.757 174.700 0.010 0.000 1.145 59 T CA 0.912 63.015 62.100 0.005 0.000 1.092 59 T CB -0.032 68.837 68.868 0.002 0.000 0.908 59 T HN 0.420 nan 8.240 nan 0.000 0.526 60 Q N 0.433 120.234 119.800 0.003 0.000 2.155 60 Q HA 0.562 4.902 4.340 0.000 0.000 0.220 60 Q C 0.585 176.585 176.000 0.000 0.000 0.819 60 Q CA -0.474 55.330 55.803 0.001 0.000 1.032 60 Q CB 0.771 29.503 28.738 -0.010 0.000 1.151 60 Q HN 0.631 nan 8.270 nan 0.000 0.487 61 A N 1.691 124.515 122.820 0.007 0.000 2.586 61 A HA 0.112 4.432 4.320 0.000 0.000 0.231 61 A C 0.840 178.438 177.584 0.023 0.000 1.055 61 A CA 0.260 52.301 52.037 0.008 0.000 0.756 61 A CB 0.009 19.020 19.000 0.018 0.000 0.988 61 A HN 0.378 nan 8.150 nan 0.000 0.509 62 T N -0.454 114.112 114.554 0.019 0.000 2.855 62 T HA 0.352 4.702 4.350 0.000 0.000 0.322 62 T C 1.400 176.154 174.700 0.090 0.000 1.088 62 T CA 0.132 62.261 62.100 0.048 0.000 1.104 62 T CB 0.634 69.536 68.868 0.057 0.000 0.996 62 T HN 1.500 nan 8.240 nan 0.000 0.549 63 A N 1.430 124.314 122.820 0.106 0.000 1.940 63 A HA -0.100 4.221 4.320 0.000 0.000 0.219 63 A C 2.216 179.907 177.584 0.178 0.000 1.176 63 A CA 1.925 54.040 52.037 0.130 0.000 0.631 63 A CB -1.003 18.074 19.000 0.128 0.000 0.814 63 A HN 0.956 nan 8.150 nan 0.000 0.446 64 E N -0.762 119.566 120.200 0.213 0.000 2.107 64 E HA -0.066 4.284 4.350 0.000 0.000 0.191 64 E C 2.061 178.868 176.600 0.344 0.000 0.982 64 E CA 1.591 58.181 56.400 0.316 0.000 0.809 64 E CB -0.390 29.483 29.700 0.289 0.000 0.756 64 E HN 0.595 nan 8.360 nan 0.000 0.459 65 T N 0.344 115.028 114.554 0.218 0.000 2.812 65 T HA -0.113 4.238 4.350 0.000 0.000 0.264 65 T C 1.838 176.655 174.700 0.196 0.000 1.042 65 T CA 1.199 63.412 62.100 0.188 0.000 1.140 65 T CB -0.126 68.795 68.868 0.087 0.000 0.870 65 T HN 0.090 nan 8.240 nan 0.000 0.445 66 R N 1.064 121.664 120.500 0.166 0.000 2.081 66 R HA -0.032 4.308 4.340 0.000 0.000 0.235 66 R C 2.561 178.982 176.300 0.202 0.000 1.131 66 R CA 1.420 57.624 56.100 0.173 0.000 0.960 66 R CB -0.443 29.936 30.300 0.132 0.000 0.856 66 R HN 0.360 nan 8.270 nan 0.000 0.436 67 A N 1.113 124.048 122.820 0.192 0.000 1.902 67 A HA -0.161 4.159 4.320 0.000 0.000 0.217 67 A C 2.035 179.699 177.584 0.133 0.000 1.181 67 A CA 1.296 53.429 52.037 0.161 0.000 0.623 67 A CB -0.640 18.463 19.000 0.171 0.000 0.818 67 A HN 0.402 nan 8.150 nan 0.000 0.443 68 L N -1.708 119.619 121.223 0.173 0.000 2.012 68 L HA -0.170 4.171 4.340 0.000 0.000 0.210 68 L C 2.286 179.258 176.870 0.169 0.000 1.073 68 L CA 2.394 57.292 54.840 0.097 0.000 0.748 68 L CB -0.964 41.224 42.059 0.216 0.000 0.891 68 L HN 0.483 nan 8.230 nan 0.000 0.431 69 Y N 0.436 120.797 120.300 0.100 0.000 2.181 69 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 69 Y C 2.942 178.896 175.900 0.090 0.000 1.146 69 Y CA 2.208 60.373 58.100 0.108 0.000 1.164 69 Y CB -0.282 38.251 38.460 0.121 0.000 0.982 69 Y HN 0.266 nan 8.280 nan 0.000 0.515 70 R N 0.135 120.726 120.500 0.153 0.000 2.081 70 R HA -0.179 4.161 4.340 0.000 0.000 0.235 70 R C 1.816 178.127 176.300 0.020 0.000 1.131 70 R CA 2.143 58.282 56.100 0.064 0.000 0.960 70 R CB -0.416 29.947 30.300 0.104 0.000 0.856 70 R HN 0.479 nan 8.270 nan 0.000 0.436 71 N N -0.169 118.547 118.700 0.027 0.000 2.216 71 N HA -0.064 4.676 4.740 0.000 0.000 0.183 71 N C 1.669 177.177 175.510 -0.003 0.000 1.017 71 N CA 0.934 53.989 53.050 0.008 0.000 0.861 71 N CB 0.026 38.501 38.487 -0.022 0.000 0.986 71 N HN 0.154 nan 8.380 nan 0.000 0.428 72 L N 0.597 121.813 121.223 -0.011 0.000 2.083 72 L HA -0.122 4.218 4.340 0.000 0.000 0.209 72 L C 2.464 179.289 176.870 -0.076 0.000 1.083 72 L CA 0.840 55.675 54.840 -0.010 0.000 0.752 72 L CB -0.493 41.588 42.059 0.038 0.000 0.899 72 L HN 0.236 nan 8.230 nan 0.000 0.433 73 A N -0.042 122.697 122.820 -0.134 0.000 1.969 73 A HA -0.186 4.134 4.320 0.000 0.000 0.218 73 A C 2.316 179.872 177.584 -0.047 0.000 1.169 73 A CA 1.489 53.431 52.037 -0.158 0.000 0.635 73 A CB -0.223 18.675 19.000 -0.169 0.000 0.810 73 A HN 0.340 nan 8.150 nan 0.000 0.445 74 K N -0.630 119.791 120.400 0.035 0.000 2.098 74 K HA 0.165 4.486 4.320 0.000 0.000 0.203 74 K C 1.661 178.359 176.600 0.163 0.000 1.051 74 K CA 0.910 57.284 56.287 0.145 0.000 0.957 74 K CB -0.215 32.347 32.500 0.104 0.000 0.738 74 K HN 0.407 nan 8.250 nan 0.000 0.447 75 L N 1.388 122.662 121.223 0.085 0.000 2.313 75 L HA -0.050 4.290 4.340 0.000 0.000 0.214 75 L C 2.402 179.330 176.870 0.096 0.000 1.119 75 L CA 0.596 55.515 54.840 0.131 0.000 0.809 75 L CB -0.297 41.821 42.059 0.098 0.000 0.933 75 L HN 0.184 nan 8.230 nan 0.000 0.449 76 R N -0.720 119.738 120.500 -0.070 0.000 2.193 76 R HA -0.197 4.144 4.340 0.000 0.000 0.229 76 R C 1.809 177.994 176.300 -0.192 0.000 1.110 76 R CA 1.455 57.454 56.100 -0.167 0.000 0.988 76 R CB -0.783 29.328 30.300 -0.315 0.000 0.871 76 R HN 0.254 nan 8.270 nan 0.000 0.458 77 Y N 1.377 121.686 120.300 0.015 0.000 2.263 77 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 77 Y C 2.317 178.184 175.900 -0.054 0.000 1.130 77 Y CA 1.323 59.414 58.100 -0.015 0.000 1.179 77 Y CB 0.195 38.645 38.460 -0.016 0.000 0.998 77 Y HN -0.092 nan 8.280 nan 0.000 0.532 78 K N -1.782 118.641 120.400 0.038 0.000 2.373 78 K HA 0.230 4.551 4.320 0.000 0.000 0.200 78 K C -0.360 175.956 176.600 -0.472 0.000 1.054 78 K CA 0.106 56.270 56.287 -0.206 0.000 1.065 78 K CB 0.134 32.470 32.500 -0.273 0.000 0.886 78 K HN 0.275 nan 8.250 nan 0.000 0.546 79 H N -1.225 117.864 119.070 0.031 0.000 2.946 79 H HA 0.591 5.147 4.556 0.000 0.000 0.365 79 H C -1.530 173.818 175.328 0.033 0.000 1.197 79 H CA -1.147 54.915 56.048 0.022 0.000 1.131 79 H CB 1.842 31.619 29.762 0.026 0.000 1.849 79 H HN -0.010 nan 8.280 nan 0.000 0.555 80 L N 2.151 123.498 121.223 0.208 0.000 2.441 80 L HA 0.300 4.640 4.340 0.000 0.000 0.270 80 L C -1.611 175.379 176.870 0.200 0.000 0.973 80 L CA -0.504 54.441 54.840 0.174 0.000 0.842 80 L CB 1.087 43.231 42.059 0.143 0.000 1.239 80 L HN 0.306 nan 8.230 nan 0.000 0.406 81 L N 4.944 126.301 121.223 0.224 0.000 2.349 81 L HA 0.358 4.698 4.340 0.000 0.000 0.275 81 L C -0.399 176.629 176.870 0.264 0.000 1.115 81 L CA 0.462 55.424 54.840 0.204 0.000 0.820 81 L CB 0.587 42.731 42.059 0.142 0.000 1.135 81 L HN 0.541 nan 8.230 nan 0.000 0.445 82 F N 2.200 122.176 119.950 0.043 0.000 2.408 82 F HA 0.716 5.243 4.527 0.000 0.000 0.344 82 F C 0.509 176.251 175.800 -0.096 0.000 1.112 82 F CA -0.548 57.462 58.000 0.017 0.000 1.096 82 F CB 1.023 39.910 39.000 -0.187 0.000 1.129 82 F HN 0.418 nan 8.300 nan 0.000 0.486 83 G N 3.406 111.668 108.800 -0.897 0.000 2.498 83 G HA2 0.505 4.466 3.960 0.000 0.000 0.312 83 G HA3 0.505 4.466 3.960 0.000 0.000 0.312 83 G C -2.315 172.024 174.900 -0.935 0.000 1.230 83 G CA -0.584 44.044 45.100 -0.786 0.000 0.968 83 G HN 0.862 nan 8.290 nan 0.000 0.481 84 H N -0.331 118.330 119.070 -0.681 0.000 2.865 84 H HA 0.530 5.086 4.556 0.000 0.000 0.362 84 H C -0.879 174.198 175.328 -0.419 0.000 1.114 84 H CA -0.776 55.019 56.048 -0.421 0.000 1.208 84 H CB 2.304 31.901 29.762 -0.275 0.000 1.727 84 H HN 0.492 nan 8.280 nan 0.000 0.534 85 E N 2.271 122.040 120.200 -0.718 0.000 2.338 85 E HA 0.199 4.549 4.350 0.000 0.000 0.272 85 E C -0.384 175.494 176.600 -1.204 0.000 1.029 85 E CA 0.123 55.954 56.400 -0.948 0.000 0.872 85 E CB 0.323 29.329 29.700 -1.156 0.000 1.015 85 E HN 0.656 nan 8.360 nan 0.000 0.417 86 D N 2.334 121.978 120.400 -1.261 0.000 2.751 86 D HA -0.198 4.442 4.640 0.000 0.000 0.233 86 D C 0.513 176.117 176.300 -1.161 0.000 1.149 86 D CA 1.170 54.395 54.000 -1.291 0.000 0.682 86 D CB -1.461 38.778 40.800 -0.936 0.000 1.068 86 D HN 0.321 nan 8.370 nan 0.000 0.429 87 S N -1.322 113.805 115.700 -0.956 0.000 2.423 87 S HA 0.018 4.488 4.470 0.000 0.000 0.231 87 S C 1.721 176.207 174.600 -0.190 0.000 1.014 87 S CA 0.650 58.601 58.200 -0.415 0.000 0.965 87 S CB 0.159 63.321 63.200 -0.063 0.000 0.785 87 S HN 0.480 nan 8.310 nan 0.000 0.495 88 L N 0.218 121.265 121.223 -0.294 0.000 2.585 88 L HA 0.328 4.668 4.340 0.000 0.000 0.226 88 L C 2.349 178.722 176.870 -0.827 0.000 1.113 88 L CA 0.518 55.145 54.840 -0.355 0.000 0.876 88 L CB -0.214 41.572 42.059 -0.456 0.000 1.072 88 L HN 0.287 nan 8.230 nan 0.000 0.468 89 A N 0.078 122.373 122.820 -0.875 0.000 1.935 89 A HA 0.077 4.397 4.320 0.000 0.000 0.214 89 A C 0.480 177.743 177.584 -0.535 0.000 1.178 89 A CA 1.068 52.565 52.037 -0.900 0.000 0.640 89 A CB 0.015 18.769 19.000 -0.410 0.000 0.825 89 A HN 0.442 nan 8.150 nan 0.000 0.447 90 Y N -5.133 114.766 120.300 -0.669 0.000 2.814 90 Y HA 0.593 5.143 4.550 0.000 0.000 0.348 90 Y C -0.157 174.981 175.900 -1.269 0.000 1.245 90 Y CA -1.326 56.011 58.100 -1.272 0.000 1.086 90 Y CB 0.024 38.075 38.460 -0.681 0.000 1.373 90 Y HN 0.308 nan 8.280 nan 0.000 0.451 91 G N -0.157 107.782 108.800 -1.436 0.000 2.949 91 G HA2 0.492 4.452 3.960 0.000 0.000 0.285 91 G HA3 0.492 4.452 3.960 0.000 0.000 0.285 91 G C -0.361 174.267 174.900 -0.453 0.000 1.395 91 G CA -0.464 44.254 45.100 -0.636 0.000 0.901 91 G HN 0.767 nan 8.290 nan 0.000 0.519 92 V N 0.372 120.053 119.914 -0.390 0.000 2.407 92 V HA -0.081 4.039 4.120 0.000 0.000 0.248 92 V C 1.528 177.182 176.094 -0.734 0.000 1.055 92 V CA 1.516 63.427 62.300 -0.649 0.000 1.049 92 V CB -0.588 30.556 31.823 -1.133 0.000 0.662 92 V HN 0.658 nan 8.190 nan 0.000 0.455 93 H N -1.812 117.094 119.070 -0.273 0.000 2.674 93 H HA 0.192 4.748 4.556 0.000 0.000 0.274 93 H C -0.101 175.279 175.328 0.085 0.000 1.121 93 H CA -0.184 55.785 56.048 -0.132 0.000 1.132 93 H CB 0.453 30.115 29.762 -0.168 0.000 1.606 93 H HN 0.674 nan 8.280 nan 0.000 0.558 94 W N 0.264 121.579 121.300 0.024 0.000 3.213 94 W HA 0.657 5.317 4.660 0.000 0.000 0.318 94 W C -1.798 174.770 176.519 0.081 0.000 1.248 94 W CA -0.856 56.521 57.345 0.052 0.000 1.187 94 W CB 1.707 31.202 29.460 0.059 0.000 1.403 94 W HN -0.027 nan 8.180 nan 0.000 0.556 95 E N 0.585 120.950 120.200 0.275 0.000 2.381 95 E HA 0.460 4.810 4.350 0.000 0.000 0.286 95 E C 0.165 176.975 176.600 0.349 0.000 0.960 95 E CA 0.277 56.781 56.400 0.174 0.000 0.793 95 E CB 1.459 31.158 29.700 -0.001 0.000 1.225 95 E HN 1.003 nan 8.360 nan 0.000 0.420 96 G N 3.956 113.020 108.800 0.439 0.000 2.905 96 G HA2 -0.191 3.769 3.960 0.000 0.000 0.196 96 G HA3 -0.191 3.769 3.960 0.000 0.000 0.196 96 G C -0.171 174.959 174.900 0.382 0.000 1.044 96 G CA -0.128 45.179 45.100 0.346 0.000 0.778 96 G HN 0.592 nan 8.290 nan 0.000 0.474 97 D N 1.467 122.129 120.400 0.436 0.000 2.493 97 D HA 0.213 4.853 4.640 0.000 0.000 0.240 97 D C 1.569 178.114 176.300 0.409 0.000 1.142 97 D CA 0.011 54.172 54.000 0.270 0.000 0.872 97 D CB 0.588 41.378 40.800 -0.017 0.000 1.173 97 D HN 0.077 nan 8.370 nan 0.000 0.467 98 M N 2.063 121.858 119.600 0.325 0.000 2.561 98 M HA 0.010 4.491 4.480 0.000 0.000 0.238 98 M C 0.252 176.882 176.300 0.550 0.000 1.131 98 M CA 0.438 56.016 55.300 0.463 0.000 1.046 98 M CB -0.479 32.224 32.600 0.170 0.000 1.532 98 M HN 0.283 nan 8.290 nan 0.000 0.497 99 D N 0.768 121.358 120.400 0.316 0.000 2.823 99 D HA 0.293 4.933 4.640 0.000 0.000 0.255 99 D C -0.798 175.543 176.300 0.068 0.000 1.257 99 D CA -0.014 54.130 54.000 0.240 0.000 0.803 99 D CB 0.836 41.753 40.800 0.196 0.000 1.384 99 D HN 0.071 nan 8.370 nan 0.000 0.541 100 R N 0.529 121.035 120.500 0.008 0.000 2.707 100 R HA 0.747 5.087 4.340 0.000 0.000 0.272 100 R C -1.857 174.447 176.300 0.007 0.000 1.011 100 R CA -0.690 55.276 56.100 -0.224 0.000 0.893 100 R CB 1.864 31.657 30.300 -0.845 0.000 1.233 100 R HN 0.109 nan 8.270 nan 0.000 0.464 101 S N 0.996 116.732 115.700 0.061 0.000 2.543 101 S HA 0.194 4.664 4.470 0.000 0.000 0.271 101 S C -0.338 174.438 174.600 0.293 0.000 1.148 101 S CA -0.700 57.685 58.200 0.308 0.000 0.914 101 S CB 1.604 64.952 63.200 0.247 0.000 1.096 101 S HN 0.700 nan 8.310 nan 0.000 0.471 102 D N 2.732 123.402 120.400 0.450 0.000 2.158 102 D HA -0.113 4.527 4.640 0.000 0.000 0.197 102 D C 2.009 178.433 176.300 0.206 0.000 0.995 102 D CA 1.347 55.554 54.000 0.345 0.000 0.846 102 D CB -0.095 40.906 40.800 0.334 0.000 0.941 102 D HN 0.361 nan 8.370 nan 0.000 0.456 103 V N 0.496 120.530 119.914 0.199 0.000 2.343 103 V HA -0.198 3.923 4.120 0.000 0.000 0.247 103 V C 2.536 178.776 176.094 0.244 0.000 1.051 103 V CA 1.527 63.983 62.300 0.261 0.000 1.036 103 V CB -0.365 31.648 31.823 0.317 0.000 0.654 103 V HN 0.155 nan 8.190 nan 0.000 0.451 104 R N -0.171 120.432 120.500 0.172 0.000 2.090 104 R HA -0.147 4.193 4.340 0.000 0.000 0.228 104 R C 1.964 178.289 176.300 0.043 0.000 1.110 104 R CA 1.553 57.707 56.100 0.090 0.000 0.973 104 R CB -0.261 30.091 30.300 0.086 0.000 0.869 104 R HN 0.488 nan 8.270 nan 0.000 0.440 105 D N -0.165 120.272 120.400 0.062 0.000 2.178 105 D HA -0.113 4.528 4.640 0.000 0.000 0.201 105 D C 1.779 178.107 176.300 0.046 0.000 0.980 105 D CA 0.924 54.946 54.000 0.037 0.000 0.842 105 D CB 0.165 40.995 40.800 0.050 0.000 0.948 105 D HN 0.101 nan 8.370 nan 0.000 0.472 106 V N 0.401 120.361 119.914 0.077 0.000 2.500 106 V HA -0.097 4.023 4.120 0.000 0.000 0.243 106 V C 2.430 178.523 176.094 -0.003 0.000 1.039 106 V CA 1.972 64.315 62.300 0.073 0.000 1.053 106 V CB -0.217 31.695 31.823 0.148 0.000 0.695 106 V HN 0.332 nan 8.190 nan 0.000 0.463 107 T N -3.655 110.850 114.554 -0.082 0.000 2.990 107 T HA 0.345 4.696 4.350 0.000 0.000 0.250 107 T C 1.586 176.048 174.700 -0.397 0.000 1.041 107 T CA 1.040 62.919 62.100 -0.368 0.000 1.010 107 T CB 0.927 69.300 68.868 -0.825 0.000 1.003 107 T HN 0.895 nan 8.240 nan 0.000 0.499 108 G N 1.240 109.919 108.800 -0.201 0.000 2.176 108 G HA2 0.047 4.007 3.960 0.000 0.000 0.253 108 G HA3 0.047 4.007 3.960 0.000 0.000 0.253 108 G C 0.197 175.024 174.900 -0.120 0.000 0.979 108 G CA -0.140 44.881 45.100 -0.132 0.000 0.641 108 G HN 1.333 nan 8.290 nan 0.000 0.530 109 A N -0.491 122.211 122.820 -0.196 0.000 2.401 109 A HA 0.781 5.101 4.320 0.000 0.000 0.310 109 A C -0.103 177.574 177.584 0.155 0.000 1.075 109 A CA -0.242 51.779 52.037 -0.026 0.000 0.746 109 A CB 0.871 19.812 19.000 -0.099 0.000 1.277 109 A HN 0.390 nan 8.150 nan 0.000 0.425 110 N N 2.039 120.852 118.700 0.187 0.000 2.444 110 N HA 0.378 5.118 4.740 0.000 0.000 0.255 110 N C -2.442 173.123 175.510 0.092 0.000 1.255 110 N CA -0.910 52.242 53.050 0.171 0.000 0.933 110 N CB 0.624 39.247 38.487 0.227 0.000 1.143 110 N HN 0.484 nan 8.380 nan 0.000 0.453 111 P HA -0.043 nan 4.420 nan 0.000 0.269 111 P C -0.373 176.689 177.300 -0.397 0.000 1.215 111 P CA 0.020 62.906 63.100 -0.357 0.000 0.780 111 P CB 0.743 32.145 31.700 -0.497 0.000 0.898 112 A N 2.731 125.398 122.820 -0.255 0.000 1.968 112 A HA 0.052 4.372 4.320 0.000 0.000 0.217 112 A C 0.960 178.440 177.584 -0.173 0.000 1.169 112 A CA 1.251 53.219 52.037 -0.114 0.000 0.638 112 A CB -0.435 18.566 19.000 0.002 0.000 0.812 112 A HN 0.436 nan 8.150 nan 0.000 0.446 113 V N -0.126 119.603 119.914 -0.309 0.000 2.448 113 V HA 0.385 4.505 4.120 0.000 0.000 0.295 113 V C -1.373 174.506 176.094 -0.359 0.000 1.025 113 V CA -0.603 61.545 62.300 -0.254 0.000 0.859 113 V CB 0.999 32.645 31.823 -0.295 0.000 0.988 113 V HN 0.371 nan 8.190 nan 0.000 0.431 114 Y N 2.429 122.675 120.300 -0.090 0.000 2.342 114 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 114 Y C 0.890 176.619 175.900 -0.285 0.000 0.965 114 Y CA -0.425 57.561 58.100 -0.190 0.000 1.159 114 Y CB 1.815 40.317 38.460 0.069 0.000 1.157 114 Y HN 0.717 nan 8.280 nan 0.000 0.486 115 G N 2.521 111.089 108.800 -0.387 0.000 2.377 115 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 115 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 115 G C -1.498 172.959 174.900 -0.738 0.000 1.150 115 G CA -0.409 44.474 45.100 -0.362 0.000 0.847 115 G HN 0.681 nan 8.290 nan 0.000 0.501 116 W N -0.280 121.010 121.300 -0.017 0.000 3.029 116 W HA 0.591 5.252 4.660 0.000 0.000 0.339 116 W C -0.395 176.120 176.519 -0.007 0.000 1.198 116 W CA -0.747 56.591 57.345 -0.012 0.000 1.148 116 W CB 2.431 31.938 29.460 0.078 0.000 1.451 116 W HN 0.537 nan 8.180 nan 0.000 0.564 117 E N 0.769 121.144 120.200 0.293 0.000 2.278 117 E HA 0.392 4.742 4.350 0.000 0.000 0.272 117 E C -0.990 175.708 176.600 0.163 0.000 0.890 117 E CA -0.370 56.152 56.400 0.203 0.000 0.770 117 E CB 1.320 31.161 29.700 0.235 0.000 1.212 117 E HN 0.542 nan 8.360 nan 0.000 0.415 118 L N 2.824 124.021 121.223 -0.043 0.000 2.607 118 L HA 0.425 4.765 4.340 0.000 0.000 0.228 118 L C 1.187 178.110 176.870 0.087 0.000 1.123 118 L CA 0.032 54.707 54.840 -0.274 0.000 0.890 118 L CB 0.289 41.565 42.059 -1.306 0.000 1.103 118 L HN 0.695 nan 8.230 nan 0.000 0.468 119 G N 0.067 109.121 108.800 0.423 0.000 2.150 119 G HA2 0.273 4.234 3.960 0.000 0.000 0.250 119 G HA3 0.273 4.234 3.960 0.000 0.000 0.250 119 G C 1.078 176.417 174.900 0.732 0.000 1.179 119 G CA 0.634 46.151 45.100 0.694 0.000 0.934 119 G HN 0.450 nan 8.290 nan 0.000 0.453 120 G N 1.733 110.932 108.800 0.666 0.000 2.259 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 120 G C 1.278 176.226 174.900 0.081 0.000 1.001 120 G CA 0.641 45.879 45.100 0.230 0.000 0.627 120 G HN 1.197 nan 8.290 nan 0.000 0.501 121 L N 2.009 123.333 121.223 0.168 0.000 2.079 121 L HA 0.031 4.371 4.340 0.000 0.000 0.210 121 L C 2.799 179.599 176.870 -0.117 0.000 1.081 121 L CA 3.073 57.749 54.840 -0.272 0.000 0.752 121 L CB -0.271 41.354 42.059 -0.723 0.000 0.896 121 L HN 0.563 nan 8.230 nan 0.000 0.433 122 E N -0.380 119.815 120.200 -0.008 0.000 2.347 122 E HA -0.194 4.156 4.350 0.000 0.000 0.196 122 E C 1.732 178.168 176.600 -0.273 0.000 1.008 122 E CA 1.142 57.443 56.400 -0.165 0.000 0.852 122 E CB -0.478 28.844 29.700 -0.630 0.000 0.783 122 E HN 0.621 nan 8.360 nan 0.000 0.505 123 L N 0.053 121.074 121.223 -0.336 0.000 2.607 123 L HA 0.293 4.633 4.340 0.000 0.000 0.228 123 L C 1.220 177.972 176.870 -0.197 0.000 1.123 123 L CA 0.269 54.889 54.840 -0.366 0.000 0.890 123 L CB 0.029 41.602 42.059 -0.811 0.000 1.103 123 L HN 0.315 nan 8.230 nan 0.000 0.468 124 G N -0.081 108.662 108.800 -0.095 0.000 2.143 124 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 124 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 124 G C 0.153 175.162 174.900 0.182 0.000 0.991 124 G CA -0.044 45.084 45.100 0.045 0.000 0.689 124 G HN 0.542 nan 8.290 nan 0.000 0.522 125 H N 0.005 119.142 119.070 0.113 0.000 2.771 125 H HA 0.317 4.874 4.556 0.000 0.000 0.364 125 H C 2.053 177.562 175.328 0.302 0.000 1.133 125 H CA 0.375 56.525 56.048 0.169 0.000 1.423 125 H CB 0.887 30.747 29.762 0.163 0.000 1.425 125 H HN 0.315 nan 8.280 nan 0.000 0.606 126 T N -0.459 114.293 114.554 0.329 0.000 3.067 126 T HA 0.258 4.608 4.350 0.000 0.000 0.261 126 T C 0.712 175.534 174.700 0.205 0.000 1.110 126 T CA 0.258 62.526 62.100 0.281 0.000 1.113 126 T CB 0.333 69.282 68.868 0.135 0.000 0.917 126 T HN 0.580 nan 8.240 nan 0.000 0.499 127 A N 1.919 124.771 122.820 0.054 0.000 2.515 127 A HA 0.681 5.001 4.320 0.000 0.000 0.296 127 A C -0.154 177.221 177.584 -0.348 0.000 1.094 127 A CA -1.028 50.805 52.037 -0.340 0.000 0.718 127 A CB 1.226 20.142 19.000 -0.139 0.000 1.307 127 A HN 0.386 nan 8.150 nan 0.000 0.408 128 N N -0.018 118.305 118.700 -0.628 0.000 2.322 128 N HA 0.177 4.918 4.740 0.000 0.000 0.270 128 N C 0.848 176.464 175.510 0.176 0.000 1.286 128 N CA 0.054 53.053 53.050 -0.084 0.000 0.948 128 N CB -0.169 38.300 38.487 -0.030 0.000 1.164 128 N HN 0.682 nan 8.380 nan 0.000 0.551 129 L N -3.110 118.322 121.223 0.348 0.000 2.456 129 L HA 0.201 4.542 4.340 0.000 0.000 0.224 129 L C 0.249 177.256 176.870 0.229 0.000 1.148 129 L CA 1.210 56.288 54.840 0.398 0.000 0.825 129 L CB -1.428 40.929 42.059 0.498 0.000 0.937 129 L HN 0.423 nan 8.230 nan 0.000 0.450 130 D N 0.280 120.774 120.400 0.158 0.000 2.424 130 D HA 0.439 5.079 4.640 0.000 0.000 0.220 130 D C 1.241 177.558 176.300 0.029 0.000 1.150 130 D CA 0.692 54.740 54.000 0.079 0.000 0.831 130 D CB 0.659 41.517 40.800 0.096 0.000 0.981 130 D HN 0.344 nan 8.370 nan 0.000 0.500 131 A N -0.124 122.718 122.820 0.036 0.000 2.905 131 A HA -0.202 4.119 4.320 0.000 0.000 0.260 131 A C 0.417 178.015 177.584 0.023 0.000 1.398 131 A CA 0.317 52.356 52.037 0.004 0.000 0.840 131 A CB -2.200 16.791 19.000 -0.015 0.000 1.059 131 A HN 0.166 nan 8.150 nan 0.000 0.647 132 V N 2.216 122.151 119.914 0.035 0.000 2.408 132 V HA 0.174 4.294 4.120 0.000 0.000 0.267 132 V C 1.070 177.096 176.094 -0.113 0.000 1.047 132 V CA -0.143 62.218 62.300 0.103 0.000 0.937 132 V CB 1.074 33.041 31.823 0.240 0.000 0.999 132 V HN 0.649 nan 8.190 nan 0.000 0.472 133 N N 3.459 122.150 118.700 -0.015 0.000 2.454 133 N HA 0.018 4.759 4.740 0.000 0.000 0.260 133 N C 0.631 176.098 175.510 -0.070 0.000 1.218 133 N CA 0.071 53.070 53.050 -0.085 0.000 0.904 133 N CB 0.580 39.054 38.487 -0.021 0.000 1.065 133 N HN 0.467 nan 8.380 nan 0.000 0.462 134 F N 2.192 122.207 119.950 0.107 0.000 2.234 134 F HA -0.058 4.469 4.527 0.001 0.000 0.299 134 F C 2.431 178.275 175.800 0.073 0.000 1.087 134 F CA 0.742 58.840 58.000 0.163 0.000 1.340 134 F CB -0.302 38.828 39.000 0.216 0.000 1.031 134 F HN 0.657 nan 8.300 nan 0.000 0.500 135 E N 0.596 120.880 120.200 0.140 0.000 2.072 135 E HA -0.204 4.146 4.350 0.000 0.000 0.191 135 E C 2.074 178.576 176.600 -0.163 0.000 0.985 135 E CA 1.233 57.618 56.400 -0.026 0.000 0.801 135 E CB 0.011 29.682 29.700 -0.048 0.000 0.750 135 E HN 0.324 nan 8.360 nan 0.000 0.452 136 K N 0.169 120.417 120.400 -0.254 0.000 2.097 136 K HA -0.145 4.176 4.320 0.000 0.000 0.206 136 K C 2.258 178.501 176.600 -0.596 0.000 1.049 136 K CA 1.441 57.346 56.287 -0.636 0.000 0.933 136 K CB -0.194 31.811 32.500 -0.824 0.000 0.717 136 K HN 0.264 nan 8.250 nan 0.000 0.442 137 M N 1.210 120.706 119.600 -0.174 0.000 2.108 137 M HA -0.278 4.203 4.480 0.000 0.000 0.261 137 M C 1.978 178.121 176.300 -0.261 0.000 1.066 137 M CA 1.731 56.939 55.300 -0.153 0.000 1.107 137 M CB 0.022 32.669 32.600 0.079 0.000 1.356 137 M HN 0.134 nan 8.290 nan 0.000 0.406 138 Q N -1.041 118.647 119.800 -0.186 0.000 2.084 138 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 138 Q C 2.161 178.011 176.000 -0.251 0.000 0.978 138 Q CA 1.755 57.371 55.803 -0.312 0.000 0.844 138 Q CB -0.507 27.992 28.738 -0.397 0.000 0.898 138 Q HN 0.669 nan 8.270 nan 0.000 0.426 139 H N -0.446 118.417 119.070 -0.347 0.000 2.321 139 H HA -0.173 4.384 4.556 0.000 0.000 0.300 139 H C 1.503 176.691 175.328 -0.233 0.000 1.087 139 H CA 1.461 57.311 56.048 -0.331 0.000 1.319 139 H CB -0.004 29.479 29.762 -0.466 0.000 1.379 139 H HN 0.382 nan 8.280 nan 0.000 0.501 140 W N 1.029 122.238 121.300 -0.151 0.000 2.388 140 W HA -0.067 4.593 4.660 0.000 0.000 0.294 140 W C 2.700 179.038 176.519 -0.302 0.000 1.212 140 W CA 0.263 57.490 57.345 -0.197 0.000 1.271 140 W CB -0.785 28.567 29.460 -0.180 0.000 1.126 140 W HN 0.223 nan 8.180 nan 0.000 0.535 141 I N 0.517 120.967 120.570 -0.200 0.000 2.179 141 I HA -0.327 3.843 4.170 0.000 0.000 0.242 141 I C 2.376 178.447 176.117 -0.077 0.000 1.088 141 I CA 1.494 62.700 61.300 -0.157 0.000 1.357 141 I CB -0.468 37.408 38.000 -0.207 0.000 1.051 141 I HN -0.139 nan 8.210 nan 0.000 0.409 142 K N 0.700 121.019 120.400 -0.134 0.000 2.097 142 K HA -0.140 4.181 4.320 0.000 0.000 0.206 142 K C 2.235 178.782 176.600 -0.089 0.000 1.049 142 K CA 1.443 57.677 56.287 -0.089 0.000 0.933 142 K CB -0.237 32.166 32.500 -0.162 0.000 0.717 142 K HN 0.319 nan 8.250 nan 0.000 0.442 143 A N 1.208 123.921 122.820 -0.179 0.000 1.873 143 A HA -0.080 4.240 4.320 0.000 0.000 0.215 143 A C 2.432 179.979 177.584 -0.063 0.000 1.186 143 A CA 1.894 53.846 52.037 -0.141 0.000 0.616 143 A CB -1.181 17.738 19.000 -0.135 0.000 0.823 143 A HN 0.415 nan 8.150 nan 0.000 0.442 144 G N -1.705 107.019 108.800 -0.128 0.000 2.418 144 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 144 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 144 G C 1.569 176.536 174.900 0.111 0.000 1.158 144 G CA 1.299 46.286 45.100 -0.189 0.000 0.771 144 G HN 0.561 nan 8.290 nan 0.000 0.545 145 Y N 2.798 123.085 120.300 -0.020 0.000 2.224 145 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 145 Y C 3.052 178.944 175.900 -0.012 0.000 1.146 145 Y CA 1.508 59.607 58.100 -0.001 0.000 1.182 145 Y CB -0.506 37.898 38.460 -0.093 0.000 0.983 145 Y HN 0.312 nan 8.280 nan 0.000 0.524 146 S N -0.013 115.594 115.700 -0.156 0.000 2.419 146 S HA -0.164 4.306 4.470 0.000 0.000 0.233 146 S C 1.857 176.375 174.600 -0.136 0.000 1.016 146 S CA 1.103 59.164 58.200 -0.231 0.000 0.974 146 S CB -0.474 62.648 63.200 -0.130 0.000 0.786 146 S HN 0.577 nan 8.310 nan 0.000 0.492 147 R N 0.518 121.003 120.500 -0.025 0.000 2.310 147 R HA 0.264 4.604 4.340 0.000 0.000 0.202 147 R C 1.509 177.863 176.300 0.091 0.000 0.933 147 R CA 0.453 56.582 56.100 0.049 0.000 1.054 147 R CB -0.047 30.323 30.300 0.117 0.000 0.985 147 R HN 0.624 nan 8.270 nan 0.000 0.489 148 G N 0.163 109.019 108.800 0.093 0.000 2.176 148 G HA2 -0.225 3.736 3.960 0.000 0.000 0.232 148 G HA3 -0.225 3.736 3.960 0.000 0.000 0.232 148 G C 0.431 175.543 174.900 0.354 0.000 0.986 148 G CA -0.290 44.943 45.100 0.223 0.000 0.643 148 G HN 0.526 nan 8.290 nan 0.000 0.522 149 G N -0.884 108.142 108.800 0.376 0.000 2.634 149 G HA2 0.573 4.533 3.960 0.000 0.000 0.255 149 G HA3 0.573 4.533 3.960 0.000 0.000 0.255 149 G C 0.147 175.361 174.900 0.523 0.000 1.205 149 G CA 0.307 45.673 45.100 0.444 0.000 0.884 149 G HN 0.980 nan 8.290 nan 0.000 0.549 150 V N 1.320 121.469 119.914 0.393 0.000 2.532 150 V HA 0.374 4.494 4.120 0.000 0.000 0.295 150 V C -0.131 176.154 176.094 0.319 0.000 1.041 150 V CA -0.725 61.773 62.300 0.330 0.000 0.926 150 V CB 1.566 33.451 31.823 0.103 0.000 0.992 150 V HN 0.438 nan 8.190 nan 0.000 0.457 151 I N 3.138 123.876 120.570 0.279 0.000 2.378 151 I HA 0.503 4.673 4.170 0.000 0.000 0.291 151 I C 0.053 176.289 176.117 0.199 0.000 0.992 151 I CA 0.003 61.474 61.300 0.284 0.000 1.154 151 I CB 1.502 39.652 38.000 0.250 0.000 1.315 151 I HN 0.658 nan 8.210 nan 0.000 0.448 152 T N 7.184 121.856 114.554 0.197 0.000 2.893 152 T HA 0.781 5.131 4.350 0.000 0.000 0.293 152 T C -0.917 173.894 174.700 0.186 0.000 1.027 152 T CA -0.364 61.827 62.100 0.153 0.000 0.988 152 T CB 1.252 70.170 68.868 0.083 0.000 1.043 152 T HN 0.366 nan 8.240 nan 0.000 0.461 153 I N 3.839 124.499 120.570 0.150 0.000 2.499 153 I HA 0.423 4.593 4.170 0.000 0.000 0.288 153 I C 0.231 176.317 176.117 -0.051 0.000 1.048 153 I CA -0.806 60.558 61.300 0.107 0.000 1.062 153 I CB 2.346 40.418 38.000 0.120 0.000 1.238 153 I HN 0.739 nan 8.210 nan 0.000 0.426 154 S N 4.455 120.134 115.700 -0.036 0.000 2.747 154 S HA 0.628 5.098 4.470 0.000 0.000 0.300 154 S C -1.362 173.205 174.600 -0.054 0.000 1.121 154 S CA -0.618 57.495 58.200 -0.146 0.000 0.995 154 S CB 2.463 65.605 63.200 -0.097 0.000 1.113 154 S HN 0.648 nan 8.310 nan 0.000 0.547 155 W N 1.893 122.974 121.300 -0.365 0.000 2.680 155 W HA 0.318 4.978 4.660 0.000 0.000 0.305 155 W C -1.665 174.666 176.519 -0.315 0.000 1.033 155 W CA -1.045 56.112 57.345 -0.314 0.000 1.242 155 W CB -0.022 29.108 29.460 -0.550 0.000 1.138 155 W HN 0.889 nan 8.180 nan 0.000 0.358 156 H N 2.738 121.958 119.070 0.249 0.000 3.045 156 H HA 0.268 4.824 4.556 0.000 0.000 0.254 156 H C 0.556 175.989 175.328 0.176 0.000 1.747 156 H CA 0.156 56.275 56.048 0.118 0.000 1.444 156 H CB 0.058 29.873 29.762 0.090 0.000 1.778 156 H HN -0.106 nan 8.280 nan 0.000 0.544 157 V N 3.710 123.671 119.914 0.079 0.000 2.585 157 V HA -0.062 4.059 4.120 0.000 0.000 0.296 157 V C 0.771 177.215 176.094 0.583 0.000 1.035 157 V CA 0.042 62.435 62.300 0.155 0.000 1.084 157 V CB -0.343 31.399 31.823 -0.135 0.000 0.953 157 V HN 0.505 nan 8.190 nan 0.000 0.483 158 F N 3.130 123.322 119.950 0.404 0.000 2.496 158 F HA 0.098 4.625 4.527 0.000 0.000 0.344 158 F C 1.216 177.312 175.800 0.493 0.000 1.155 158 F CA 0.127 58.391 58.000 0.440 0.000 1.302 158 F CB 0.293 39.444 39.000 0.253 0.000 1.159 158 F HN 0.486 nan 8.300 nan 0.000 0.595 159 N N 4.342 123.303 118.700 0.434 0.000 2.431 159 N HA 0.060 4.800 4.740 0.000 0.000 0.265 159 N C -1.730 173.758 175.510 -0.037 0.000 1.184 159 N CA -1.415 51.531 53.050 -0.173 0.000 0.943 159 N CB 1.140 39.504 38.487 -0.206 0.000 1.080 159 N HN 0.208 nan 8.380 nan 0.000 0.477 160 P HA -0.053 nan 4.420 nan 0.000 0.225 160 P C 1.309 178.569 177.300 -0.066 0.000 1.156 160 P CA 0.489 63.588 63.100 -0.001 0.000 0.787 160 P CB 0.601 32.215 31.700 -0.143 0.000 0.802 161 V N 1.068 120.891 119.914 -0.151 0.000 2.407 161 V HA -0.129 3.991 4.120 0.000 0.000 0.245 161 V C 2.723 178.794 176.094 -0.038 0.000 1.041 161 V CA 2.510 64.750 62.300 -0.101 0.000 1.040 161 V CB -1.171 30.576 31.823 -0.127 0.000 0.671 161 V HN 0.312 nan 8.190 nan 0.000 0.455 162 S N -1.046 114.640 115.700 -0.023 0.000 2.497 162 S HA 0.325 4.795 4.470 0.000 0.000 0.218 162 S C 1.711 176.360 174.600 0.082 0.000 1.023 162 S CA 0.880 59.098 58.200 0.029 0.000 0.913 162 S CB 0.974 64.194 63.200 0.034 0.000 0.800 162 S HN 1.083 nan 8.310 nan 0.000 0.505 163 G N 0.872 109.744 108.800 0.119 0.000 2.176 163 G HA2 -0.120 3.840 3.960 0.000 0.000 0.253 163 G HA3 -0.120 3.840 3.960 0.000 0.000 0.253 163 G C 0.557 175.645 174.900 0.313 0.000 0.979 163 G CA 0.031 45.248 45.100 0.194 0.000 0.641 163 G HN 1.060 nan 8.290 nan 0.000 0.530 164 G N 0.331 109.293 108.800 0.270 0.000 2.611 164 G HA2 0.505 4.465 3.960 0.000 0.000 0.273 164 G HA3 0.505 4.465 3.960 0.000 0.000 0.273 164 G C 0.512 175.659 174.900 0.412 0.000 1.305 164 G CA 0.458 45.749 45.100 0.318 0.000 1.010 164 G HN 1.065 nan 8.290 nan 0.000 0.509 165 N N -2.052 116.817 118.700 0.283 0.000 2.431 165 N HA 0.153 4.893 4.740 0.000 0.000 0.289 165 N C 1.238 176.893 175.510 0.242 0.000 1.277 165 N CA 0.017 53.060 53.050 -0.011 0.000 0.972 165 N CB 0.198 38.695 38.487 0.017 0.000 1.143 165 N HN 0.190 nan 8.380 nan 0.000 0.578 166 S N -1.678 114.089 115.700 0.111 0.000 2.442 166 S HA -0.038 4.432 4.470 0.000 0.000 0.236 166 S C 0.756 175.344 174.600 -0.020 0.000 1.007 166 S CA 0.540 58.717 58.200 -0.038 0.000 0.965 166 S CB -0.415 62.410 63.200 -0.625 0.000 0.773 166 S HN 0.531 nan 8.310 nan 0.000 0.504 167 W N 1.659 123.105 121.300 0.243 0.000 3.290 167 W HA 0.241 4.902 4.660 0.001 0.000 0.287 167 W C 0.400 176.991 176.519 0.120 0.000 1.288 167 W CA -0.577 56.878 57.345 0.183 0.000 1.725 167 W CB -0.170 29.377 29.460 0.145 0.000 1.103 167 W HN 0.206 nan 8.180 nan 0.000 0.670 168 D N 1.551 122.159 120.400 0.347 0.000 2.325 168 D HA 0.045 4.685 4.640 0.000 0.000 0.251 168 D C 0.546 176.936 176.300 0.149 0.000 1.196 168 D CA 0.407 54.535 54.000 0.212 0.000 0.866 168 D CB 1.052 41.971 40.800 0.197 0.000 1.101 168 D HN 0.002 nan 8.370 nan 0.000 0.476 169 K N 1.726 122.126 120.400 -0.000 0.000 2.476 169 K HA 0.076 4.396 4.320 0.000 0.000 0.196 169 K C 0.402 176.923 176.600 -0.132 0.000 1.025 169 K CA -0.064 56.086 56.287 -0.228 0.000 1.138 169 K CB 0.270 32.420 32.500 -0.582 0.000 0.860 169 K HN 0.327 nan 8.250 nan 0.000 0.515 170 T N 3.990 118.523 114.554 -0.034 0.000 2.866 170 T HA 0.016 4.366 4.350 0.000 0.000 0.293 170 T C -2.413 172.273 174.700 -0.024 0.000 1.005 170 T CA -0.839 61.243 62.100 -0.029 0.000 1.162 170 T CB 0.272 69.116 68.868 -0.041 0.000 0.968 170 T HN -0.021 nan 8.240 nan 0.000 0.530 171 P HA 0.283 nan 4.420 nan 0.000 0.268 171 P C -0.154 177.139 177.300 -0.013 0.000 1.204 171 P CA -0.030 63.107 63.100 0.062 0.000 0.768 171 P CB 0.690 32.431 31.700 0.069 0.000 0.842 172 A N 2.412 125.238 122.820 0.009 0.000 2.334 172 A HA 0.075 4.395 4.320 0.000 0.000 0.184 172 A C 1.590 179.175 177.584 0.001 0.000 1.594 172 A CA 0.238 52.195 52.037 -0.134 0.000 1.162 172 A CB -0.525 18.124 19.000 -0.585 0.000 1.426 172 A HN 0.289 nan 8.150 nan 0.000 0.494 173 V N 0.184 120.215 119.914 0.195 0.000 2.295 173 V HA -0.276 3.844 4.120 0.000 0.000 0.246 173 V C 2.380 178.509 176.094 0.059 0.000 1.049 173 V CA 2.622 65.022 62.300 0.166 0.000 1.024 173 V CB -0.902 31.050 31.823 0.215 0.000 0.648 173 V HN 0.804 nan 8.190 nan 0.000 0.447 174 H N 0.363 119.432 119.070 -0.000 0.000 2.422 174 H HA -0.137 4.419 4.556 0.000 0.000 0.298 174 H C 2.265 177.551 175.328 -0.070 0.000 1.098 174 H CA 1.802 57.827 56.048 -0.038 0.000 1.315 174 H CB 0.136 29.885 29.762 -0.021 0.000 1.382 174 H HN 0.395 nan 8.280 nan 0.000 0.523 175 E N -0.180 119.995 120.200 -0.042 0.000 2.216 175 E HA -0.058 4.292 4.350 0.000 0.000 0.192 175 E C 2.199 178.706 176.600 -0.155 0.000 0.988 175 E CA 0.516 56.849 56.400 -0.112 0.000 0.834 175 E CB 0.179 29.834 29.700 -0.074 0.000 0.772 175 E HN 0.540 nan 8.360 nan 0.000 0.479 176 L N 1.105 122.241 121.223 -0.145 0.000 2.307 176 L HA 0.131 4.471 4.340 0.000 0.000 0.211 176 L C 1.619 178.408 176.870 -0.134 0.000 1.099 176 L CA -0.016 54.736 54.840 -0.147 0.000 0.816 176 L CB -0.142 41.841 42.059 -0.126 0.000 0.952 176 L HN 0.076 nan 8.230 nan 0.000 0.455 177 I N -2.283 118.153 120.570 -0.223 0.000 3.004 177 I HA 0.235 4.405 4.170 0.000 0.000 0.287 177 I C -2.132 173.618 176.117 -0.612 0.000 1.144 177 I CA -2.156 58.945 61.300 -0.333 0.000 1.353 177 I CB -0.412 37.421 38.000 -0.278 0.000 1.417 177 I HN -0.243 nan 8.210 nan 0.000 0.602 178 P HA 0.044 nan 4.420 nan 0.000 0.261 178 P C 0.703 177.640 177.300 -0.605 0.000 1.173 178 P CA 1.453 63.867 63.100 -1.143 0.000 0.760 178 P CB 0.517 31.807 31.700 -0.683 0.000 0.783 179 G N 1.926 110.423 108.800 -0.505 0.000 2.241 179 G HA2 -0.164 3.797 3.960 0.000 0.000 0.244 179 G HA3 -0.164 3.797 3.960 0.000 0.000 0.244 179 G C 0.609 175.350 174.900 -0.265 0.000 0.998 179 G CA -0.174 44.748 45.100 -0.297 0.000 0.621 179 G HN 0.887 nan 8.290 nan 0.000 0.519 180 G N -0.314 108.296 108.800 -0.318 0.000 2.476 180 G HA2 0.655 4.615 3.960 0.000 0.000 0.269 180 G HA3 0.655 4.615 3.960 0.000 0.000 0.269 180 G C 1.208 176.016 174.900 -0.154 0.000 1.195 180 G CA 0.747 45.689 45.100 -0.263 0.000 0.843 180 G HN 1.272 nan 8.290 nan 0.000 0.545 181 A N 1.348 124.097 122.820 -0.119 0.000 2.019 181 A HA -0.022 4.298 4.320 0.000 0.000 0.219 181 A C 2.131 179.663 177.584 -0.086 0.000 1.164 181 A CA 0.914 52.901 52.037 -0.083 0.000 0.644 181 A CB -0.086 18.877 19.000 -0.062 0.000 0.805 181 A HN 0.559 nan 8.150 nan 0.000 0.449 182 R N -1.668 118.767 120.500 -0.109 0.000 2.515 182 R HA 0.089 4.429 4.340 0.000 0.000 0.294 182 R C 1.191 177.395 176.300 -0.159 0.000 1.021 182 R CA 0.023 56.039 56.100 -0.140 0.000 1.081 182 R CB -0.209 29.989 30.300 -0.170 0.000 1.263 182 R HN 0.703 nan 8.270 nan 0.000 0.557 183 H N 0.938 119.861 119.070 -0.245 0.000 2.422 183 H HA -0.053 4.503 4.556 0.000 0.000 0.298 183 H C 1.805 176.968 175.328 -0.275 0.000 1.098 183 H CA 1.865 57.726 56.048 -0.312 0.000 1.315 183 H CB 0.253 29.814 29.762 -0.335 0.000 1.382 183 H HN 0.274 nan 8.280 nan 0.000 0.523 184 A N -0.959 121.713 122.820 -0.247 0.000 1.972 184 A HA -0.168 4.152 4.320 0.000 0.000 0.219 184 A C 2.485 179.912 177.584 -0.262 0.000 1.169 184 A CA 1.955 53.846 52.037 -0.242 0.000 0.635 184 A CB -0.861 18.063 19.000 -0.126 0.000 0.810 184 A HN 0.536 nan 8.150 nan 0.000 0.446 185 T N -0.049 114.327 114.554 -0.295 0.000 2.777 185 T HA -0.103 4.247 4.350 0.000 0.000 0.266 185 T C 1.813 176.197 174.700 -0.527 0.000 1.040 185 T CA 1.403 63.256 62.100 -0.412 0.000 1.141 185 T CB -0.318 68.256 68.868 -0.490 0.000 0.868 185 T HN 0.322 nan 8.240 nan 0.000 0.444 186 L N 1.324 122.279 121.223 -0.447 0.000 2.046 186 L HA -0.030 4.311 4.340 0.000 0.000 0.208 186 L C 2.166 178.897 176.870 -0.231 0.000 1.077 186 L CA 1.809 56.467 54.840 -0.304 0.000 0.747 186 L CB -0.482 41.420 42.059 -0.261 0.000 0.896 186 L HN 0.096 nan 8.230 nan 0.000 0.432 187 K N -0.690 119.471 120.400 -0.400 0.000 2.057 187 K HA -0.096 4.224 4.320 0.000 0.000 0.207 187 K C 2.087 178.645 176.600 -0.070 0.000 1.049 187 K CA 1.316 57.355 56.287 -0.414 0.000 0.931 187 K CB -0.406 31.858 32.500 -0.393 0.000 0.714 187 K HN 0.466 nan 8.250 nan 0.000 0.440 188 A N 0.850 123.656 122.820 -0.023 0.000 1.902 188 A HA -0.179 4.141 4.320 0.000 0.000 0.217 188 A C 1.894 179.652 177.584 0.290 0.000 1.181 188 A CA 1.288 53.398 52.037 0.121 0.000 0.623 188 A CB -0.680 18.375 19.000 0.091 0.000 0.818 188 A HN 0.217 nan 8.150 nan 0.000 0.443 189 Y N 0.075 120.413 120.300 0.063 0.000 2.114 189 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 189 Y C 2.271 178.330 175.900 0.266 0.000 1.143 189 Y CA 0.944 59.118 58.100 0.123 0.000 1.135 189 Y CB -0.975 37.494 38.460 0.014 0.000 0.980 189 Y HN 0.198 nan 8.280 nan 0.000 0.499 190 L N -0.494 120.962 121.223 0.389 0.000 2.141 190 L HA -0.207 4.133 4.340 0.000 0.000 0.209 190 L C 1.907 179.071 176.870 0.490 0.000 1.094 190 L CA 1.206 56.337 54.840 0.485 0.000 0.763 190 L CB -0.525 41.779 42.059 0.408 0.000 0.908 190 L HN 0.102 nan 8.230 nan 0.000 0.437 191 D N -0.355 120.284 120.400 0.399 0.000 2.178 191 D HA -0.167 4.474 4.640 0.000 0.000 0.201 191 D C 2.275 178.700 176.300 0.209 0.000 0.980 191 D CA 1.899 56.072 54.000 0.288 0.000 0.842 191 D CB -0.165 40.773 40.800 0.230 0.000 0.948 191 D HN 0.412 nan 8.370 nan 0.000 0.472 192 T N -1.530 113.176 114.554 0.253 0.000 2.867 192 T HA -0.170 4.181 4.350 0.000 0.000 0.268 192 T C 1.914 176.695 174.700 0.135 0.000 1.057 192 T CA 0.466 62.662 62.100 0.160 0.000 1.136 192 T CB -0.550 68.398 68.868 0.132 0.000 0.874 192 T HN 0.058 nan 8.240 nan 0.000 0.466 193 F N 2.290 122.276 119.950 0.060 0.000 2.206 193 F HA 0.138 4.665 4.527 0.000 0.000 0.298 193 F C 2.170 177.958 175.800 -0.019 0.000 1.090 193 F CA 0.061 58.002 58.000 -0.098 0.000 1.323 193 F CB -0.674 38.239 39.000 -0.145 0.000 1.028 193 F HN 0.013 nan 8.300 nan 0.000 0.492 194 V N 0.829 120.644 119.914 -0.164 0.000 2.332 194 V HA -0.341 3.779 4.120 0.000 0.000 0.248 194 V C 2.799 178.761 176.094 -0.220 0.000 1.055 194 V CA 1.980 64.112 62.300 -0.279 0.000 1.038 194 V CB -1.715 30.042 31.823 -0.109 0.000 0.651 194 V HN 0.472 nan 8.190 nan 0.000 0.450 195 A N -0.739 122.025 122.820 -0.093 0.000 1.898 195 A HA -0.201 4.119 4.320 0.000 0.000 0.216 195 A C 2.108 179.641 177.584 -0.084 0.000 1.181 195 A CA 1.813 53.810 52.037 -0.067 0.000 0.620 195 A CB -0.684 18.307 19.000 -0.016 0.000 0.819 195 A HN 0.531 nan 8.150 nan 0.000 0.442 196 F N 1.470 121.282 119.950 -0.230 0.000 2.126 196 F HA -0.232 4.295 4.527 0.000 0.000 0.299 196 F C 1.988 177.636 175.800 -0.253 0.000 1.096 196 F CA 2.099 59.960 58.000 -0.232 0.000 1.255 196 F CB -0.327 38.535 39.000 -0.230 0.000 0.997 196 F HN 0.342 nan 8.300 nan 0.000 0.479 197 N N 0.342 118.872 118.700 -0.284 0.000 2.166 197 N HA -0.200 4.540 4.740 0.000 0.000 0.186 197 N C 1.711 177.131 175.510 -0.150 0.000 1.019 197 N CA 1.492 54.339 53.050 -0.338 0.000 0.856 197 N CB -0.282 37.820 38.487 -0.643 0.000 0.993 197 N HN 0.227 nan 8.380 nan 0.000 0.426 198 E N -0.413 119.706 120.200 -0.134 0.000 2.153 198 E HA -0.055 4.295 4.350 0.000 0.000 0.194 198 E C 1.541 178.035 176.600 -0.177 0.000 0.988 198 E CA 1.018 57.375 56.400 -0.071 0.000 0.811 198 E CB -0.745 28.906 29.700 -0.081 0.000 0.746 198 E HN 0.499 nan 8.360 nan 0.000 0.466 199 G N -0.022 108.622 108.800 -0.260 0.000 2.956 199 G HA2 -0.002 3.958 3.960 0.000 0.000 0.207 199 G HA3 -0.002 3.958 3.960 0.000 0.000 0.207 199 G C 1.233 175.926 174.900 -0.346 0.000 1.162 199 G CA -0.085 44.833 45.100 -0.303 0.000 0.796 199 G HN 0.172 nan 8.290 nan 0.000 0.527 200 L N -0.164 120.870 121.223 -0.315 0.000 2.664 200 L HA 0.378 4.719 4.340 0.000 0.000 0.233 200 L C 1.518 178.236 176.870 -0.254 0.000 1.113 200 L CA -0.330 54.350 54.840 -0.268 0.000 0.896 200 L CB 0.284 42.214 42.059 -0.215 0.000 1.163 200 L HN 0.159 nan 8.230 nan 0.000 0.497 201 A N 1.127 123.738 122.820 -0.347 0.000 2.340 201 A HA 0.384 4.705 4.320 0.000 0.000 0.268 201 A C -0.395 176.998 177.584 -0.318 0.000 1.100 201 A CA -0.366 51.346 52.037 -0.543 0.000 0.803 201 A CB 0.213 18.744 19.000 -0.781 0.000 1.043 201 A HN 0.334 nan 8.150 nan 0.000 0.488 202 D N 0.054 120.296 120.400 -0.264 0.000 2.423 202 D HA 0.545 5.185 4.640 0.000 0.000 0.235 202 D C -1.387 174.853 176.300 -0.100 0.000 1.011 202 D CA -0.470 53.443 54.000 -0.144 0.000 0.963 202 D CB 1.768 42.516 40.800 -0.086 0.000 1.349 202 D HN 0.218 nan 8.370 nan 0.000 0.508 203 V N 1.374 121.253 119.914 -0.059 0.000 2.531 203 V HA 0.198 4.318 4.120 0.000 0.000 0.301 203 V C -0.310 175.795 176.094 0.018 0.000 1.034 203 V CA -0.759 61.530 62.300 -0.018 0.000 0.865 203 V CB 1.370 33.160 31.823 -0.055 0.000 0.995 203 V HN 0.741 nan 8.190 nan 0.000 0.424 204 D N 4.380 124.831 120.400 0.085 0.000 2.447 204 D HA 0.387 5.028 4.640 0.000 0.000 0.265 204 D C 1.216 177.531 176.300 0.025 0.000 1.250 204 D CA 0.031 54.064 54.000 0.054 0.000 1.046 204 D CB 1.086 41.947 40.800 0.102 0.000 1.095 204 D HN 0.478 nan 8.370 nan 0.000 0.555 205 A N -0.942 121.886 122.820 0.012 0.000 2.121 205 A HA -0.131 4.189 4.320 0.000 0.000 0.218 205 A C 1.753 179.341 177.584 0.007 0.000 1.154 205 A CA 1.101 53.139 52.037 0.002 0.000 0.679 205 A CB -0.599 18.399 19.000 -0.003 0.000 0.795 205 A HN 0.470 nan 8.150 nan 0.000 0.458 206 Q N -1.721 118.091 119.800 0.021 0.000 2.319 206 Q HA 0.346 4.686 4.340 0.000 0.000 0.202 206 Q C 1.121 177.126 176.000 0.008 0.000 0.896 206 Q CA 0.742 56.555 55.803 0.016 0.000 0.942 206 Q CB 0.441 29.196 28.738 0.027 0.000 1.083 206 Q HN 0.828 nan 8.270 nan 0.000 0.510 207 G N 0.351 109.155 108.800 0.006 0.000 2.157 207 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 207 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 207 G C -0.279 174.605 174.900 -0.026 0.000 0.979 207 G CA -0.084 45.008 45.100 -0.012 0.000 0.650 207 G HN 0.414 nan 8.290 nan 0.000 0.529 208 N N 0.345 119.035 118.700 -0.016 0.000 2.514 208 N HA 0.467 5.207 4.740 0.000 0.000 0.277 208 N C 0.039 175.461 175.510 -0.146 0.000 1.126 208 N CA -0.277 52.720 53.050 -0.089 0.000 0.978 208 N CB 1.015 39.441 38.487 -0.102 0.000 1.106 208 N HN 0.308 nan 8.380 nan 0.000 0.461 209 K N 1.570 121.836 120.400 -0.223 0.000 2.205 209 K HA 0.228 4.549 4.320 0.000 0.000 0.279 209 K C -1.176 175.174 176.600 -0.418 0.000 1.027 209 K CA -0.343 55.790 56.287 -0.257 0.000 0.932 209 K CB 0.399 32.769 32.500 -0.216 0.000 1.032 209 K HN 0.571 nan 8.250 nan 0.000 0.466 210 H N 1.543 120.478 119.070 -0.225 0.000 2.690 210 H HA 0.379 4.935 4.556 0.001 0.000 0.368 210 H C -1.356 173.790 175.328 -0.304 0.000 1.150 210 H CA -0.416 55.555 56.048 -0.129 0.000 1.174 210 H CB 1.142 30.876 29.762 -0.047 0.000 1.684 210 H HN 0.439 nan 8.280 nan 0.000 0.538 211 Y N 0.548 120.843 120.300 -0.008 0.000 2.545 211 Y HA 0.375 4.925 4.550 0.000 0.000 0.348 211 Y C -2.374 173.316 175.900 -0.350 0.000 1.002 211 Y CA -2.697 55.311 58.100 -0.154 0.000 1.039 211 Y CB 1.617 39.969 38.460 -0.179 0.000 1.271 211 Y HN 0.526 nan 8.280 nan 0.000 0.467 212 P HA 0.162 nan 4.420 nan 0.000 0.271 212 P C -2.642 174.371 177.300 -0.477 0.000 1.220 212 P CA -1.248 61.210 63.100 -1.069 0.000 0.768 212 P CB 0.260 31.454 31.700 -0.843 0.000 0.848 213 P HA 0.153 nan 4.420 nan 0.000 0.269 213 P C -0.429 176.852 177.300 -0.032 0.000 1.209 213 P CA 0.588 63.634 63.100 -0.089 0.000 0.776 213 P CB 0.396 32.163 31.700 0.113 0.000 0.876 214 I N 3.095 123.673 120.570 0.013 0.000 2.466 214 I HA 0.255 4.425 4.170 0.000 0.000 0.289 214 I C -0.355 175.818 176.117 0.094 0.000 1.026 214 I CA -0.965 60.385 61.300 0.082 0.000 1.078 214 I CB 1.689 39.764 38.000 0.125 0.000 1.249 214 I HN 0.083 nan 8.210 nan 0.000 0.429 215 I N 6.841 127.491 120.570 0.134 0.000 2.329 215 I HA 0.091 4.261 4.170 0.000 0.000 0.295 215 I C -0.279 175.939 176.117 0.168 0.000 1.109 215 I CA 0.005 61.397 61.300 0.154 0.000 1.297 215 I CB -0.564 37.544 38.000 0.181 0.000 1.433 215 I HN 0.259 nan 8.210 nan 0.000 0.509 216 F N 6.863 126.763 119.950 -0.084 0.000 2.411 216 F HA 0.448 4.975 4.527 0.000 0.000 0.355 216 F C 0.758 176.520 175.800 -0.063 0.000 1.117 216 F CA -0.593 57.309 58.000 -0.164 0.000 1.139 216 F CB 0.439 39.233 39.000 -0.344 0.000 1.120 216 F HN 0.383 nan 8.300 nan 0.000 0.493 217 R N 8.216 128.435 120.500 -0.469 0.000 2.651 217 R HA 0.370 4.710 4.340 0.000 0.000 0.282 217 R C -2.872 173.109 176.300 -0.531 0.000 1.565 217 R CA -1.798 54.141 56.100 -0.268 0.000 1.661 217 R CB 0.505 30.783 30.300 -0.037 0.000 1.189 217 R HN 0.374 nan 8.270 nan 0.000 0.621 218 P HA 0.110 nan 4.420 nan 0.000 0.280 218 P C -0.844 176.131 177.300 -0.541 0.000 1.272 218 P CA -0.223 62.234 63.100 -1.072 0.000 0.819 218 P CB 0.444 31.198 31.700 -1.576 0.000 1.122 219 W N -0.426 120.498 121.300 -0.627 0.000 5.963 219 W HA -0.213 4.447 4.660 0.000 0.000 0.400 219 W C 1.008 177.559 176.519 0.053 0.000 1.530 219 W CA -0.118 56.736 57.345 -0.819 0.000 1.004 219 W CB -2.703 26.446 29.460 -0.518 0.000 2.706 219 W HN 0.458 nan 8.180 nan 0.000 1.495 220 H N -0.216 118.973 119.070 0.197 0.000 2.603 220 H HA 0.333 4.890 4.556 0.000 0.000 0.370 220 H C 0.976 176.659 175.328 0.591 0.000 1.225 220 H CA 0.083 56.352 56.048 0.369 0.000 1.410 220 H CB 0.551 30.431 29.762 0.197 0.000 1.495 220 H HN 0.448 nan 8.280 nan 0.000 0.602 221 E N 0.122 120.519 120.200 0.328 0.000 2.476 221 E HA -0.265 4.085 4.350 0.000 0.000 0.251 221 E C 0.810 177.288 176.600 -0.202 0.000 1.130 221 E CA 0.813 57.252 56.400 0.066 0.000 0.736 221 E CB -1.319 28.525 29.700 0.241 0.000 1.298 221 E HN 0.875 nan 8.360 nan 0.000 0.400 222 H N 0.351 119.344 119.070 -0.128 0.000 2.546 222 H HA -0.028 4.529 4.556 0.000 0.000 0.277 222 H C 1.454 176.548 175.328 -0.389 0.000 1.004 222 H CA 1.306 57.221 56.048 -0.222 0.000 1.231 222 H CB -0.020 29.458 29.762 -0.473 0.000 1.382 222 H HN 0.416 nan 8.280 nan 0.000 0.580 223 N N 1.518 119.662 118.700 -0.927 0.000 2.412 223 N HA 0.025 4.766 4.740 0.000 0.000 0.184 223 N C 1.011 176.060 175.510 -0.767 0.000 1.101 223 N CA 0.515 53.100 53.050 -0.774 0.000 0.881 223 N CB -0.323 37.739 38.487 -0.710 0.000 0.969 223 N HN 0.311 nan 8.380 nan 0.000 0.459 224 G N 0.655 108.853 108.800 -1.003 0.000 2.580 224 G HA2 0.227 4.187 3.960 0.000 0.000 0.278 224 G HA3 0.227 4.187 3.960 0.000 0.000 0.278 224 G C -0.036 174.119 174.900 -1.242 0.000 1.212 224 G CA -0.127 44.035 45.100 -1.562 0.000 0.939 224 G HN 0.339 nan 8.290 nan 0.000 0.513 225 D N -1.934 117.871 120.400 -0.992 0.000 2.501 225 D HA 0.017 4.657 4.640 0.000 0.000 0.224 225 D C 1.091 177.294 176.300 -0.161 0.000 1.202 225 D CA -0.387 53.331 54.000 -0.470 0.000 0.829 225 D CB -0.368 40.252 40.800 -0.299 0.000 1.023 225 D HN 0.639 nan 8.370 nan 0.000 0.499 226 W N -0.350 120.764 121.300 -0.310 0.000 2.812 226 W HA 0.420 5.080 4.660 0.000 0.000 0.263 226 W C -0.152 176.059 176.519 -0.514 0.000 1.284 226 W CA -0.558 56.569 57.345 -0.363 0.000 1.430 226 W CB -0.401 28.790 29.460 -0.449 0.000 1.088 226 W HN -0.319 nan 8.180 nan 0.000 0.623 227 F N 1.717 121.283 119.950 -0.640 0.000 2.432 227 F HA 0.246 4.773 4.527 0.000 0.000 0.329 227 F C 1.605 176.915 175.800 -0.816 0.000 1.076 227 F CA -2.530 54.809 58.000 -1.102 0.000 1.018 227 F CB 0.198 37.874 39.000 -2.206 0.000 1.201 227 F HN 0.031 nan 8.300 nan 0.000 0.489 228 W N 0.573 121.611 121.300 -0.437 0.000 2.525 228 W HA -0.111 4.549 4.660 0.000 0.000 0.259 228 W C 0.726 177.270 176.519 0.043 0.000 1.253 228 W CA 0.512 57.752 57.345 -0.174 0.000 1.262 228 W CB -1.112 28.323 29.460 -0.040 0.000 1.122 228 W HN 0.802 nan 8.180 nan 0.000 0.607 229 W N 2.032 123.271 121.300 -0.101 0.000 3.353 229 W HA 0.641 5.301 4.660 0.001 0.000 0.304 229 W C 0.697 177.266 176.519 0.085 0.000 1.273 229 W CA -0.709 56.633 57.345 -0.006 0.000 1.773 229 W CB -0.882 28.428 29.460 -0.249 0.000 1.095 229 W HN -0.172 nan 8.180 nan 0.000 0.676 230 G N 1.526 110.259 108.800 -0.111 0.000 2.547 230 G HA2 0.215 4.175 3.960 0.000 0.000 0.291 230 G HA3 0.215 4.175 3.960 0.000 0.000 0.291 230 G C -0.677 174.127 174.900 -0.160 0.000 1.211 230 G CA -1.070 43.906 45.100 -0.207 0.000 0.950 230 G HN 0.090 nan 8.290 nan 0.000 0.504 231 K N -0.470 119.747 120.400 -0.304 0.000 2.484 231 K HA 0.325 4.645 4.320 0.000 0.000 0.280 231 K C 1.309 177.621 176.600 -0.480 0.000 1.013 231 K CA 1.231 57.326 56.287 -0.320 0.000 1.029 231 K CB 0.048 32.252 32.500 -0.493 0.000 0.902 231 K HN 1.092 nan 8.250 nan 0.000 0.481 232 G N 3.488 112.055 108.800 -0.388 0.000 2.234 232 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 232 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 232 G C 0.449 175.060 174.900 -0.483 0.000 0.997 232 G CA 0.518 45.320 45.100 -0.496 0.000 0.623 232 G HN 0.882 nan 8.290 nan 0.000 0.514 233 H N -0.015 119.048 119.070 -0.012 0.000 3.255 233 H HA 0.674 5.230 4.556 0.000 0.000 0.256 233 H C 0.958 176.342 175.328 0.092 0.000 1.049 233 H CA 0.533 56.607 56.048 0.042 0.000 1.202 233 H CB 1.167 30.963 29.762 0.057 0.000 1.497 233 H HN 0.820 nan 8.280 nan 0.000 0.503 234 A N 1.147 124.064 122.820 0.161 0.000 2.520 234 A HA 0.511 4.831 4.320 0.000 0.000 0.298 234 A C -0.212 177.445 177.584 0.122 0.000 1.051 234 A CA -0.668 51.472 52.037 0.171 0.000 0.690 234 A CB 1.100 20.253 19.000 0.255 0.000 1.281 234 A HN 0.228 nan 8.150 nan 0.000 0.402 235 S N 0.681 116.441 115.700 0.099 0.000 2.579 235 S HA 0.159 4.630 4.470 0.000 0.000 0.275 235 S C 0.877 175.531 174.600 0.090 0.000 1.345 235 S CA 0.604 58.850 58.200 0.077 0.000 1.031 235 S CB 0.998 64.224 63.200 0.043 0.000 0.892 235 S HN 0.870 nan 8.310 nan 0.000 0.529 236 E N 0.704 120.929 120.200 0.043 0.000 2.085 236 E HA -0.227 4.123 4.350 0.000 0.000 0.194 236 E C 1.697 178.268 176.600 -0.048 0.000 0.994 236 E CA 1.299 57.632 56.400 -0.112 0.000 0.801 236 E CB -0.102 29.409 29.700 -0.316 0.000 0.743 236 E HN 0.696 nan 8.360 nan 0.000 0.453 237 Q N 0.584 120.369 119.800 -0.025 0.000 2.119 237 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 237 Q C 1.692 177.686 176.000 -0.010 0.000 0.972 237 Q CA 1.213 57.001 55.803 -0.026 0.000 0.847 237 Q CB -0.219 28.508 28.738 -0.018 0.000 0.903 237 Q HN 0.346 nan 8.270 nan 0.000 0.433 238 D N -0.621 119.798 120.400 0.031 0.000 2.144 238 D HA -0.133 4.507 4.640 0.000 0.000 0.200 238 D C 1.706 178.001 176.300 -0.009 0.000 0.978 238 D CA 0.647 54.663 54.000 0.027 0.000 0.833 238 D CB -0.305 40.555 40.800 0.101 0.000 0.961 238 D HN 0.276 nan 8.370 nan 0.000 0.470 239 Y N 1.246 121.510 120.300 -0.061 0.000 2.145 239 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 239 Y C 2.097 177.925 175.900 -0.120 0.000 1.145 239 Y CA 1.355 59.402 58.100 -0.088 0.000 1.148 239 Y CB -0.297 38.145 38.460 -0.029 0.000 0.981 239 Y HN -0.092 nan 8.280 nan 0.000 0.507 240 I N 0.074 120.607 120.570 -0.063 0.000 2.226 240 I HA -0.333 3.837 4.170 0.000 0.000 0.245 240 I C 2.644 178.628 176.117 -0.221 0.000 1.100 240 I CA 1.231 62.428 61.300 -0.171 0.000 1.374 240 I CB -0.678 37.240 38.000 -0.137 0.000 1.057 240 I HN 0.359 nan 8.210 nan 0.000 0.413 241 A N 0.537 123.256 122.820 -0.169 0.000 1.933 241 A HA -0.203 4.117 4.320 0.000 0.000 0.218 241 A C 2.237 179.734 177.584 -0.144 0.000 1.175 241 A CA 1.418 53.371 52.037 -0.139 0.000 0.628 241 A CB -0.699 18.230 19.000 -0.118 0.000 0.814 241 A HN 0.390 nan 8.150 nan 0.000 0.444 242 L N -1.036 120.028 121.223 -0.265 0.000 2.017 242 L HA -0.129 4.211 4.340 0.000 0.000 0.208 242 L C 2.291 178.969 176.870 -0.320 0.000 1.073 242 L CA 2.069 56.687 54.840 -0.371 0.000 0.745 242 L CB -0.648 40.991 42.059 -0.701 0.000 0.894 242 L HN 0.676 nan 8.230 nan 0.000 0.432 243 W N 0.968 121.909 121.300 -0.598 0.000 2.355 243 W HA -0.211 4.449 4.660 0.000 0.000 0.309 243 W C 2.548 178.900 176.519 -0.278 0.000 1.206 243 W CA 2.005 59.110 57.345 -0.399 0.000 1.284 243 W CB -0.291 28.867 29.460 -0.502 0.000 1.145 243 W HN 0.193 nan 8.180 nan 0.000 0.502 244 R N -0.799 119.634 120.500 -0.112 0.000 2.096 244 R HA -0.208 4.132 4.340 0.000 0.000 0.235 244 R C 2.308 178.584 176.300 -0.040 0.000 1.127 244 R CA 1.829 57.727 56.100 -0.337 0.000 0.968 244 R CB -1.205 28.765 30.300 -0.550 0.000 0.861 244 R HN 0.144 nan 8.270 nan 0.000 0.440 245 F N 1.642 121.578 119.950 -0.025 0.000 2.171 245 F HA -0.175 4.352 4.527 0.000 0.000 0.300 245 F C 2.073 177.950 175.800 0.128 0.000 1.090 245 F CA 1.572 59.638 58.000 0.110 0.000 1.293 245 F CB -0.338 38.706 39.000 0.073 0.000 1.013 245 F HN -0.128 nan 8.300 nan 0.000 0.486 246 T N 0.011 114.574 114.554 0.015 0.000 2.720 246 T HA -0.173 4.177 4.350 0.000 0.000 0.268 246 T C 2.177 176.839 174.700 -0.064 0.000 1.037 246 T CA 1.730 63.844 62.100 0.023 0.000 1.144 246 T CB -0.667 68.269 68.868 0.113 0.000 0.864 246 T HN 0.131 nan 8.240 nan 0.000 0.444 247 V N 1.048 120.843 119.914 -0.199 0.000 2.307 247 V HA -0.167 3.953 4.120 0.000 0.000 0.245 247 V C 2.471 178.450 176.094 -0.192 0.000 1.045 247 V CA 1.537 63.656 62.300 -0.302 0.000 1.024 247 V CB -0.653 30.947 31.823 -0.372 0.000 0.651 247 V HN 0.540 nan 8.190 nan 0.000 0.449 248 H N -1.445 117.572 119.070 -0.088 0.000 2.352 248 H HA -0.194 4.362 4.556 0.000 0.000 0.299 248 H C 2.173 177.397 175.328 -0.174 0.000 1.097 248 H CA 2.288 58.276 56.048 -0.101 0.000 1.311 248 H CB -0.364 29.365 29.762 -0.055 0.000 1.377 248 H HN 0.537 nan 8.280 nan 0.000 0.504 249 Y N 1.060 121.136 120.300 -0.374 0.000 2.163 249 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 249 Y C 2.570 178.382 175.900 -0.147 0.000 1.136 249 Y CA 1.147 59.015 58.100 -0.387 0.000 1.147 249 Y CB -0.448 37.612 38.460 -0.667 0.000 0.987 249 Y HN 0.002 nan 8.280 nan 0.000 0.509 250 L N -0.604 120.610 121.223 -0.016 0.000 2.044 250 L HA -0.128 4.212 4.340 0.000 0.000 0.205 250 L C 2.691 179.531 176.870 -0.051 0.000 1.075 250 L CA 1.485 56.312 54.840 -0.022 0.000 0.747 250 L CB -0.482 41.643 42.059 0.110 0.000 0.903 250 L HN 0.078 nan 8.230 nan 0.000 0.435 251 R N -0.181 120.322 120.500 0.004 0.000 2.075 251 R HA -0.105 4.235 4.340 0.000 0.000 0.226 251 R C 1.482 177.756 176.300 -0.043 0.000 1.114 251 R CA 1.517 57.619 56.100 0.003 0.000 0.972 251 R CB 0.168 30.472 30.300 0.007 0.000 0.869 251 R HN 0.327 nan 8.270 nan 0.000 0.437 252 D N -0.510 119.865 120.400 -0.041 0.000 2.431 252 D HA -0.021 4.619 4.640 0.000 0.000 0.235 252 D C 1.580 177.832 176.300 -0.080 0.000 0.980 252 D CA 0.651 54.635 54.000 -0.028 0.000 0.912 252 D CB 0.112 40.944 40.800 0.052 0.000 1.056 252 D HN 0.269 nan 8.370 nan 0.000 0.494 253 E N 0.646 120.760 120.200 -0.143 0.000 2.051 253 E HA -0.022 4.329 4.350 0.000 0.000 0.189 253 E C 1.611 178.053 176.600 -0.262 0.000 0.979 253 E CA 0.660 56.937 56.400 -0.205 0.000 0.803 253 E CB 0.305 29.831 29.700 -0.289 0.000 0.761 253 E HN -0.023 nan 8.360 nan 0.000 0.451 254 K N 0.535 120.725 120.400 -0.350 0.000 2.379 254 K HA 0.077 4.397 4.320 0.000 0.000 0.194 254 K C 0.184 176.662 176.600 -0.203 0.000 1.031 254 K CA 0.159 56.263 56.287 -0.305 0.000 1.037 254 K CB 0.380 32.653 32.500 -0.378 0.000 0.824 254 K HN 0.044 nan 8.250 nan 0.000 0.516 255 K N 0.918 121.218 120.400 -0.167 0.000 3.071 255 K HA -0.180 4.140 4.320 0.000 0.000 0.265 255 K C -0.713 175.791 176.600 -0.160 0.000 1.060 255 K CA 0.135 56.344 56.287 -0.130 0.000 0.767 255 K CB -1.776 30.660 32.500 -0.106 0.000 1.241 255 K HN -0.025 nan 8.250 nan 0.000 0.486 256 L N 1.073 122.184 121.223 -0.187 0.000 2.455 256 L HA 0.024 4.364 4.340 0.000 0.000 0.272 256 L C 1.639 178.391 176.870 -0.196 0.000 1.174 256 L CA 0.766 55.451 54.840 -0.258 0.000 0.869 256 L CB 0.484 42.375 42.059 -0.280 0.000 1.130 256 L HN 0.094 nan 8.230 nan 0.000 0.474 257 R N 2.234 122.582 120.500 -0.253 0.000 2.508 257 R HA 0.178 4.518 4.340 0.000 0.000 0.300 257 R C 0.340 176.547 176.300 -0.154 0.000 0.970 257 R CA 0.088 56.094 56.100 -0.157 0.000 1.102 257 R CB 0.151 30.378 30.300 -0.122 0.000 1.246 257 R HN 0.752 nan 8.270 nan 0.000 0.539 258 N N 0.423 118.977 118.700 -0.243 0.000 2.275 258 N HA 0.082 4.822 4.740 0.000 0.000 0.236 258 N C -0.152 175.267 175.510 -0.152 0.000 1.154 258 N CA -0.082 52.853 53.050 -0.190 0.000 0.866 258 N CB 0.566 38.895 38.487 -0.264 0.000 1.093 258 N HN 0.042 nan 8.380 nan 0.000 0.515 259 L N 0.943 122.066 121.223 -0.167 0.000 2.325 259 L HA 0.603 4.944 4.340 0.000 0.000 0.278 259 L C -0.214 176.535 176.870 -0.203 0.000 1.023 259 L CA -0.903 53.790 54.840 -0.245 0.000 0.811 259 L CB 1.994 43.753 42.059 -0.500 0.000 1.249 259 L HN -0.107 nan 8.230 nan 0.000 0.431 260 I N 2.064 122.536 120.570 -0.164 0.000 2.436 260 I HA 0.308 4.478 4.170 0.000 0.000 0.289 260 I C -1.103 175.012 176.117 -0.003 0.000 1.010 260 I CA -0.563 60.719 61.300 -0.030 0.000 1.098 260 I CB 1.590 39.641 38.000 0.084 0.000 1.266 260 I HN 0.402 nan 8.210 nan 0.000 0.434 261 Y N 4.724 125.150 120.300 0.210 0.000 2.341 261 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 261 Y C 0.494 176.632 175.900 0.396 0.000 0.997 261 Y CA -0.613 57.676 58.100 0.314 0.000 1.149 261 Y CB 1.548 40.210 38.460 0.337 0.000 1.171 261 Y HN 0.586 nan 8.280 nan 0.000 0.494 262 A N 4.073 127.204 122.820 0.518 0.000 2.303 262 A HA 0.505 4.825 4.320 0.000 0.000 0.320 262 A C -1.824 176.153 177.584 0.656 0.000 1.192 262 A CA -0.645 51.700 52.037 0.513 0.000 0.821 262 A CB 0.327 19.559 19.000 0.386 0.000 1.188 262 A HN 0.720 nan 8.150 nan 0.000 0.492 263 Y N 2.855 123.425 120.300 0.450 0.000 2.320 263 Y HA 0.501 5.051 4.550 0.001 0.000 0.334 263 Y C 0.306 176.389 175.900 0.306 0.000 1.055 263 Y CA -0.149 58.131 58.100 0.300 0.000 1.143 263 Y CB 1.613 40.112 38.460 0.066 0.000 1.193 263 Y HN 0.679 nan 8.280 nan 0.000 0.477 264 S N 6.548 122.174 115.700 -0.124 0.000 2.386 264 S HA 0.427 4.897 4.470 0.000 0.000 0.152 264 S C -3.225 171.330 174.600 -0.075 0.000 1.511 264 S CA -1.353 56.850 58.200 0.005 0.000 1.246 264 S CB 0.691 64.011 63.200 0.200 0.000 1.338 264 S HN 0.407 nan 8.310 nan 0.000 0.409 265 P HA 0.185 nan 4.420 nan 0.000 0.269 265 P C -0.543 176.705 177.300 -0.086 0.000 1.217 265 P CA 0.037 62.933 63.100 -0.339 0.000 0.783 265 P CB 0.455 31.825 31.700 -0.550 0.000 0.898 266 D N 1.392 121.735 120.400 -0.094 0.000 2.249 266 D HA 0.034 4.674 4.640 0.000 0.000 0.246 266 D C 1.090 177.387 176.300 -0.005 0.000 1.114 266 D CA -0.358 53.675 54.000 0.055 0.000 0.854 266 D CB 0.692 41.617 40.800 0.210 0.000 1.132 266 D HN 0.206 nan 8.370 nan 0.000 0.461 267 R N 2.533 123.077 120.500 0.074 0.000 2.152 267 R HA -0.129 4.211 4.340 0.000 0.000 0.232 267 R C 1.501 177.762 176.300 -0.065 0.000 1.117 267 R CA 1.367 57.511 56.100 0.073 0.000 0.981 267 R CB -0.323 30.101 30.300 0.207 0.000 0.870 267 R HN 0.481 nan 8.270 nan 0.000 0.451 268 S N -0.158 115.458 115.700 -0.139 0.000 2.507 268 S HA 0.013 4.483 4.470 0.000 0.000 0.235 268 S C 1.248 175.558 174.600 -0.484 0.000 0.988 268 S CA 0.410 58.289 58.200 -0.536 0.000 0.944 268 S CB 0.045 62.891 63.200 -0.589 0.000 0.762 268 S HN 0.194 nan 8.310 nan 0.000 0.526 269 R N 0.497 120.829 120.500 -0.280 0.000 2.613 269 R HA 0.497 4.838 4.340 0.000 0.000 0.361 269 R C -0.690 175.441 176.300 -0.281 0.000 1.072 269 R CA -0.130 55.795 56.100 -0.290 0.000 1.089 269 R CB -0.015 30.105 30.300 -0.301 0.000 1.343 269 R HN 0.468 nan 8.270 nan 0.000 0.571 270 I N 1.108 121.536 120.570 -0.236 0.000 2.404 270 I HA 0.126 4.296 4.170 0.000 0.000 0.293 270 I C 0.038 176.081 176.117 -0.123 0.000 0.992 270 I CA -0.994 60.177 61.300 -0.215 0.000 1.149 270 I CB 1.896 39.721 38.000 -0.291 0.000 1.315 270 I HN -0.180 nan 8.210 nan 0.000 0.446 271 D N 6.925 127.265 120.400 -0.101 0.000 2.346 271 D HA 0.078 4.718 4.640 0.000 0.000 0.260 271 D C 0.916 177.249 176.300 0.055 0.000 1.252 271 D CA -0.082 53.900 54.000 -0.032 0.000 0.895 271 D CB 0.945 41.720 40.800 -0.041 0.000 1.097 271 D HN 0.326 nan 8.370 nan 0.000 0.489 272 M N 3.199 122.859 119.600 0.100 0.000 2.549 272 M HA -0.043 4.438 4.480 0.000 0.000 0.260 272 M C 1.608 177.988 176.300 0.134 0.000 1.076 272 M CA 0.515 55.921 55.300 0.177 0.000 1.090 272 M CB -0.935 31.757 32.600 0.152 0.000 1.418 272 M HN 0.531 nan 8.290 nan 0.000 0.486 273 A N -0.238 122.633 122.820 0.085 0.000 2.178 273 A HA 0.030 4.350 4.320 0.000 0.000 0.211 273 A C 1.078 178.704 177.584 0.069 0.000 1.157 273 A CA 0.775 52.850 52.037 0.064 0.000 0.780 273 A CB -0.236 18.787 19.000 0.039 0.000 0.828 273 A HN 0.470 nan 8.150 nan 0.000 0.476 274 N N -1.477 117.274 118.700 0.086 0.000 2.636 274 N HA 0.184 4.924 4.740 0.000 0.000 0.287 274 N C -0.015 175.557 175.510 0.104 0.000 1.817 274 N CA -0.512 52.584 53.050 0.076 0.000 0.842 274 N CB -0.337 38.168 38.487 0.030 0.000 1.353 274 N HN 0.167 nan 8.380 nan 0.000 0.500 275 F N 0.877 120.839 119.950 0.021 0.000 2.102 275 F HA -0.060 4.467 4.527 0.000 0.000 0.298 275 F C 2.125 177.969 175.800 0.073 0.000 1.105 275 F CA 1.848 59.872 58.000 0.039 0.000 1.239 275 F CB 0.309 39.322 39.000 0.023 0.000 0.991 275 F HN 0.379 nan 8.300 nan 0.000 0.474 276 E N 0.111 120.466 120.200 0.259 0.000 2.077 276 E HA -0.215 4.135 4.350 0.000 0.000 0.193 276 E C 2.252 178.903 176.600 0.085 0.000 0.989 276 E CA 1.028 57.537 56.400 0.182 0.000 0.800 276 E CB -0.323 29.460 29.700 0.138 0.000 0.746 276 E HN 0.461 nan 8.360 nan 0.000 0.452 277 A N 0.697 123.549 122.820 0.053 0.000 1.902 277 A HA -0.095 4.225 4.320 0.000 0.000 0.217 277 A C 2.397 179.988 177.584 0.012 0.000 1.181 277 A CA 1.740 53.797 52.037 0.034 0.000 0.623 277 A CB -1.115 17.901 19.000 0.026 0.000 0.818 277 A HN 0.456 nan 8.150 nan 0.000 0.443 278 G N -2.066 106.699 108.800 -0.057 0.000 2.402 278 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 278 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 278 G C 1.544 176.358 174.900 -0.144 0.000 1.162 278 G CA 1.133 46.154 45.100 -0.131 0.000 0.777 278 G HN 0.563 nan 8.290 nan 0.000 0.539 279 Y N 0.885 121.002 120.300 -0.305 0.000 2.224 279 Y HA 0.069 4.619 4.550 0.000 0.000 0.289 279 Y C 2.194 178.134 175.900 0.067 0.000 1.146 279 Y CA 1.194 59.159 58.100 -0.226 0.000 1.182 279 Y CB 0.022 38.307 38.460 -0.293 0.000 0.983 279 Y HN 0.082 nan 8.280 nan 0.000 0.524 280 L N -0.286 120.995 121.223 0.098 0.000 2.592 280 L HA -0.004 4.336 4.340 0.000 0.000 0.227 280 L C -0.056 176.892 176.870 0.130 0.000 1.127 280 L CA -0.337 54.560 54.840 0.094 0.000 0.884 280 L CB -0.584 41.487 42.059 0.020 0.000 1.065 280 L HN 0.149 nan 8.230 nan 0.000 0.457 281 Y N 1.486 121.787 120.300 0.000 0.000 2.729 281 Y HA 0.205 4.756 4.550 0.001 0.000 0.331 281 Y C 1.389 177.364 175.900 0.125 0.000 1.208 281 Y CA 0.691 58.784 58.100 -0.011 0.000 1.521 281 Y CB 0.348 38.725 38.460 -0.139 0.000 1.233 281 Y HN 0.256 nan 8.280 nan 0.000 0.539 282 G N 4.065 112.579 108.800 -0.476 0.000 2.162 282 G HA2 -0.388 3.572 3.960 0.000 0.000 0.260 282 G HA3 -0.388 3.572 3.960 0.000 0.000 0.260 282 G C -0.189 174.739 174.900 0.046 0.000 0.976 282 G CA 0.108 45.079 45.100 -0.215 0.000 0.655 282 G HN 0.864 nan 8.290 nan 0.000 0.533 283 Y N 2.298 122.525 120.300 -0.122 0.000 2.544 283 Y HA 0.403 4.953 4.550 0.000 0.000 0.330 283 Y C -0.545 175.129 175.900 -0.376 0.000 1.136 283 Y CA -0.928 56.926 58.100 -0.411 0.000 1.417 283 Y CB 1.164 39.390 38.460 -0.390 0.000 1.229 283 Y HN 0.065 nan 8.280 nan 0.000 0.532 284 P HA 0.231 nan 4.420 nan 0.000 0.251 284 P C -0.215 176.734 177.300 -0.585 0.000 1.223 284 P CA 1.036 63.674 63.100 -0.769 0.000 0.796 284 P CB 0.468 31.603 31.700 -0.942 0.000 1.068 285 G N 0.876 109.162 108.800 -0.857 0.000 2.525 285 G HA2 -0.128 3.832 3.960 0.000 0.000 0.685 285 G HA3 -0.128 3.832 3.960 0.000 0.000 0.685 285 G C -0.222 174.580 174.900 -0.163 0.000 1.285 285 G CA -0.415 44.547 45.100 -0.231 0.000 0.849 285 G HN -0.136 nan 8.290 nan 0.000 0.653 286 D N 0.365 120.829 120.400 0.107 0.000 2.263 286 D HA 0.037 4.678 4.640 0.000 0.000 0.208 286 D C 2.484 178.783 176.300 -0.001 0.000 0.971 286 D CA 1.685 55.762 54.000 0.128 0.000 0.867 286 D CB -0.114 40.774 40.800 0.146 0.000 0.929 286 D HN 0.937 nan 8.370 nan 0.000 0.492 287 A N -0.778 121.971 122.820 -0.118 0.000 2.259 287 A HA -0.017 4.303 4.320 0.000 0.000 0.208 287 A C 0.554 177.749 177.584 -0.648 0.000 1.201 287 A CA 0.326 52.140 52.037 -0.373 0.000 0.824 287 A CB -0.347 18.361 19.000 -0.488 0.000 0.838 287 A HN 0.235 nan 8.150 nan 0.000 0.485 288 Y N -2.149 118.084 120.300 -0.112 0.000 2.563 288 Y HA 0.367 4.918 4.550 0.000 0.000 0.250 288 Y C -0.088 175.866 175.900 0.090 0.000 1.126 288 Y CA -0.370 57.685 58.100 -0.074 0.000 1.231 288 Y CB 0.976 39.397 38.460 -0.065 0.000 1.288 288 Y HN -0.008 nan 8.280 nan 0.000 0.537 289 V N 0.462 120.468 119.914 0.154 0.000 2.760 289 V HA 0.267 4.387 4.120 0.000 0.000 0.309 289 V C -0.495 175.760 176.094 0.268 0.000 1.077 289 V CA -0.731 61.730 62.300 0.268 0.000 0.910 289 V CB 2.399 34.299 31.823 0.128 0.000 1.008 289 V HN 0.057 nan 8.190 nan 0.000 0.424 290 D N 1.942 122.547 120.400 0.342 0.000 2.463 290 D HA 0.238 4.878 4.640 0.000 0.000 0.237 290 D C 0.174 176.732 176.300 0.430 0.000 1.013 290 D CA 0.801 54.970 54.000 0.283 0.000 0.910 290 D CB 1.010 41.871 40.800 0.102 0.000 1.080 290 D HN 0.225 nan 8.370 nan 0.000 0.498 291 I N 2.394 123.226 120.570 0.437 0.000 2.389 291 I HA 0.207 4.377 4.170 0.000 0.000 0.288 291 I C -0.147 176.221 176.117 0.418 0.000 0.999 291 I CA -0.573 60.978 61.300 0.418 0.000 1.129 291 I CB 2.103 40.356 38.000 0.421 0.000 1.288 291 I HN -0.169 nan 8.210 nan 0.000 0.444 292 I N 6.253 127.037 120.570 0.356 0.000 2.241 292 I HA 0.232 4.402 4.170 0.000 0.000 0.294 292 I C 0.951 177.280 176.117 0.354 0.000 1.145 292 I CA 0.196 61.745 61.300 0.415 0.000 1.261 292 I CB 0.187 38.343 38.000 0.260 0.000 1.475 292 I HN 0.554 nan 8.210 nan 0.000 0.533 293 G N 5.706 114.767 108.800 0.434 0.000 2.531 293 G HA2 0.676 4.636 3.960 0.000 0.000 0.313 293 G HA3 0.676 4.636 3.960 0.000 0.000 0.313 293 G C -1.302 173.812 174.900 0.357 0.000 1.238 293 G CA -0.389 44.889 45.100 0.297 0.000 0.994 293 G HN 0.382 nan 8.290 nan 0.000 0.493 294 L N -0.552 120.816 121.223 0.243 0.000 2.611 294 L HA 0.424 4.764 4.340 0.000 0.000 0.260 294 L C -2.015 174.953 176.870 0.164 0.000 0.924 294 L CA -0.660 54.329 54.840 0.249 0.000 0.901 294 L CB 2.499 44.727 42.059 0.282 0.000 1.369 294 L HN 0.386 nan 8.230 nan 0.000 0.415 295 D N 3.334 123.830 120.400 0.160 0.000 2.329 295 D HA 0.439 5.079 4.640 0.000 0.000 0.232 295 D C -0.705 175.665 176.300 0.118 0.000 1.088 295 D CA 0.256 54.330 54.000 0.123 0.000 0.835 295 D CB 1.197 42.131 40.800 0.223 0.000 1.078 295 D HN 0.374 nan 8.370 nan 0.000 0.495 296 N N 2.662 121.368 118.700 0.010 0.000 2.690 296 N HA 0.076 4.816 4.740 0.000 0.000 0.255 296 N C -0.759 174.770 175.510 0.032 0.000 1.195 296 N CA -0.350 52.760 53.050 0.101 0.000 0.790 296 N CB 0.172 38.744 38.487 0.141 0.000 1.216 296 N HN 0.256 nan 8.380 nan 0.000 0.528 297 Y N 0.082 120.511 120.300 0.215 0.000 2.500 297 Y HA 0.135 4.685 4.550 0.000 0.000 0.270 297 Y C 1.857 177.937 175.900 0.300 0.000 1.134 297 Y CA -0.086 58.158 58.100 0.241 0.000 1.293 297 Y CB 0.233 38.838 38.460 0.243 0.000 1.063 297 Y HN 0.570 nan 8.280 nan 0.000 0.534 298 W N 1.515 122.936 121.300 0.202 0.000 2.379 298 W HA -0.184 4.476 4.660 0.000 0.000 0.307 298 W C 0.378 176.976 176.519 0.131 0.000 1.200 298 W CA 1.637 59.052 57.345 0.116 0.000 1.297 298 W CB 0.038 29.519 29.460 0.036 0.000 1.140 298 W HN 0.065 nan 8.180 nan 0.000 0.507 299 D N 0.491 121.017 120.400 0.210 0.000 2.328 299 D HA -0.030 4.611 4.640 0.000 0.000 0.226 299 D C 1.109 177.449 176.300 0.067 0.000 1.066 299 D CA 0.628 54.679 54.000 0.085 0.000 0.861 299 D CB 0.122 41.008 40.800 0.142 0.000 0.912 299 D HN 0.136 nan 8.370 nan 0.000 0.521 300 V N -3.670 116.316 119.914 0.120 0.000 2.915 300 V HA 0.649 4.769 4.120 0.000 0.000 0.364 300 V C 0.999 177.195 176.094 0.170 0.000 1.354 300 V CA -0.071 62.348 62.300 0.199 0.000 1.213 300 V CB 0.352 32.377 31.823 0.337 0.000 1.268 300 V HN 0.085 nan 8.190 nan 0.000 0.557 301 G N 0.077 108.898 108.800 0.034 0.000 2.135 301 G HA2 -0.214 3.746 3.960 0.000 0.000 0.183 301 G HA3 -0.214 3.746 3.960 0.000 0.000 0.183 301 G C 0.113 174.965 174.900 -0.080 0.000 1.004 301 G CA 0.090 45.165 45.100 -0.041 0.000 0.677 301 G HN 0.901 nan 8.290 nan 0.000 0.512 302 H N 1.425 120.399 119.070 -0.160 0.000 3.094 302 H HA 0.207 4.764 4.556 0.000 0.000 0.320 302 H C 1.925 177.116 175.328 -0.229 0.000 1.000 302 H CA 1.353 57.310 56.048 -0.152 0.000 1.413 302 H CB 0.956 30.662 29.762 -0.094 0.000 1.405 302 H HN 0.539 nan 8.280 nan 0.000 0.586 303 E N 2.826 122.794 120.200 -0.386 0.000 2.267 303 E HA -0.119 4.232 4.350 0.000 0.000 0.197 303 E C 1.698 178.262 176.600 -0.061 0.000 0.998 303 E CA 0.823 57.092 56.400 -0.218 0.000 0.830 303 E CB -0.617 28.930 29.700 -0.256 0.000 0.751 303 E HN 0.669 nan 8.360 nan 0.000 0.491 304 A N 0.392 123.320 122.820 0.181 0.000 2.275 304 A HA 0.203 4.523 4.320 0.000 0.000 0.212 304 A C 1.240 178.831 177.584 0.010 0.000 1.201 304 A CA 0.228 52.390 52.037 0.209 0.000 0.843 304 A CB -0.335 18.932 19.000 0.444 0.000 0.873 304 A HN 0.302 nan 8.150 nan 0.000 0.492 305 N N 1.033 119.502 118.700 -0.385 0.000 2.420 305 N HA 0.118 4.858 4.740 0.000 0.000 0.249 305 N C 1.002 176.338 175.510 -0.291 0.000 1.033 305 N CA 0.745 53.365 53.050 -0.717 0.000 0.944 305 N CB 1.122 38.753 38.487 -1.427 0.000 1.113 305 N HN 0.230 nan 8.380 nan 0.000 0.502 306 T N 0.224 114.706 114.554 -0.121 0.000 3.129 306 T HA 0.258 4.608 4.350 0.000 0.000 0.251 306 T C 0.840 175.505 174.700 -0.058 0.000 1.117 306 T CA -0.249 61.815 62.100 -0.060 0.000 1.034 306 T CB -0.071 68.796 68.868 -0.002 0.000 0.968 306 T HN 0.462 nan 8.240 nan 0.000 0.526 307 A N 2.437 125.208 122.820 -0.082 0.000 2.498 307 A HA 0.529 4.850 4.320 0.000 0.000 0.239 307 A C 0.925 178.472 177.584 -0.063 0.000 1.068 307 A CA -0.238 51.769 52.037 -0.051 0.000 0.766 307 A CB -0.047 18.929 19.000 -0.041 0.000 1.003 307 A HN 0.730 nan 8.150 nan 0.000 0.497 308 S N 1.655 117.335 115.700 -0.035 0.000 2.576 308 S HA 0.346 4.817 4.470 0.000 0.000 0.272 308 S C 1.358 175.936 174.600 -0.036 0.000 1.352 308 S CA -0.087 58.093 58.200 -0.032 0.000 1.021 308 S CB 0.823 64.013 63.200 -0.018 0.000 0.887 308 S HN 1.736 nan 8.310 nan 0.000 0.542 309 A N 1.649 124.450 122.820 -0.033 0.000 1.948 309 A HA -0.148 4.172 4.320 0.000 0.000 0.220 309 A C 1.831 179.403 177.584 -0.021 0.000 1.177 309 A CA 1.916 53.936 52.037 -0.029 0.000 0.636 309 A CB -1.045 17.942 19.000 -0.022 0.000 0.815 309 A HN 0.904 nan 8.150 nan 0.000 0.449 310 D N -0.559 119.832 120.400 -0.015 0.000 2.144 310 D HA -0.094 4.546 4.640 0.000 0.000 0.200 310 D C 1.927 178.224 176.300 -0.005 0.000 0.978 310 D CA 1.365 55.359 54.000 -0.010 0.000 0.833 310 D CB -0.362 40.434 40.800 -0.007 0.000 0.961 310 D HN 0.663 nan 8.370 nan 0.000 0.470 311 E N 0.484 120.682 120.200 -0.004 0.000 2.106 311 E HA -0.135 4.215 4.350 0.000 0.000 0.192 311 E C 2.171 178.777 176.600 0.010 0.000 0.984 311 E CA 0.634 57.038 56.400 0.006 0.000 0.806 311 E CB 0.035 29.741 29.700 0.010 0.000 0.750 311 E HN 0.351 nan 8.360 nan 0.000 0.458 312 Q N 0.644 120.440 119.800 -0.008 0.000 2.079 312 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 312 Q C 2.047 178.052 176.000 0.008 0.000 0.974 312 Q CA 1.110 56.908 55.803 -0.008 0.000 0.840 312 Q CB -0.044 28.667 28.738 -0.045 0.000 0.898 312 Q HN 0.158 nan 8.270 nan 0.000 0.430 313 K N 0.467 120.865 120.400 -0.004 0.000 2.057 313 K HA -0.131 4.189 4.320 0.000 0.000 0.207 313 K C 2.114 178.715 176.600 0.002 0.000 1.049 313 K CA 1.218 57.501 56.287 -0.006 0.000 0.931 313 K CB -0.188 32.303 32.500 -0.015 0.000 0.714 313 K HN 0.131 nan 8.250 nan 0.000 0.440 314 A N 1.400 124.222 122.820 0.005 0.000 1.930 314 A HA -0.089 4.231 4.320 0.000 0.000 0.217 314 A C 2.337 179.928 177.584 0.012 0.000 1.175 314 A CA 1.769 53.808 52.037 0.005 0.000 0.627 314 A CB -0.569 18.435 19.000 0.006 0.000 0.815 314 A HN 0.339 nan 8.150 nan 0.000 0.443 315 A N -0.571 122.268 122.820 0.033 0.000 1.929 315 A HA 0.053 4.373 4.320 0.000 0.000 0.216 315 A C 2.089 179.706 177.584 0.054 0.000 1.176 315 A CA 1.564 53.636 52.037 0.059 0.000 0.628 315 A CB -0.548 18.519 19.000 0.111 0.000 0.816 315 A HN 0.638 nan 8.150 nan 0.000 0.444 316 L N -0.021 121.232 121.223 0.050 0.000 2.017 316 L HA -0.124 4.216 4.340 0.000 0.000 0.208 316 L C 2.425 179.300 176.870 0.009 0.000 1.073 316 L CA 2.894 57.762 54.840 0.047 0.000 0.745 316 L CB -1.181 40.901 42.059 0.039 0.000 0.894 316 L HN 0.363 nan 8.230 nan 0.000 0.432 317 T N 0.003 114.554 114.554 -0.006 0.000 2.746 317 T HA -0.164 4.187 4.350 0.000 0.000 0.267 317 T C 1.899 176.561 174.700 -0.064 0.000 1.039 317 T CA 1.438 63.522 62.100 -0.026 0.000 1.142 317 T CB -0.617 68.239 68.868 -0.021 0.000 0.866 317 T HN 0.531 nan 8.240 nan 0.000 0.444 318 A N 1.873 124.652 122.820 -0.068 0.000 1.930 318 A HA -0.095 4.225 4.320 0.000 0.000 0.217 318 A C 2.605 180.036 177.584 -0.256 0.000 1.175 318 A CA 2.100 54.062 52.037 -0.125 0.000 0.627 318 A CB -0.896 18.056 19.000 -0.079 0.000 0.815 318 A HN 0.607 nan 8.150 nan 0.000 0.443 319 S N 0.051 115.630 115.700 -0.202 0.000 2.368 319 S HA -0.087 4.383 4.470 0.000 0.000 0.225 319 S C 1.869 176.265 174.600 -0.341 0.000 1.030 319 S CA 1.503 59.508 58.200 -0.325 0.000 0.999 319 S CB -0.674 62.555 63.200 0.049 0.000 0.844 319 S HN 0.447 nan 8.310 nan 0.000 0.459 320 L N 1.116 122.243 121.223 -0.160 0.000 2.131 320 L HA 0.086 4.426 4.340 0.000 0.000 0.206 320 L C 2.870 179.650 176.870 -0.152 0.000 1.087 320 L CA 1.283 56.056 54.840 -0.111 0.000 0.767 320 L CB -0.481 41.552 42.059 -0.043 0.000 0.917 320 L HN 0.365 nan 8.230 nan 0.000 0.441 321 K N 0.491 120.791 120.400 -0.167 0.000 2.032 321 K HA -0.239 4.081 4.320 0.000 0.000 0.209 321 K C 2.097 178.575 176.600 -0.203 0.000 1.048 321 K CA 1.689 57.886 56.287 -0.150 0.000 0.927 321 K CB 0.004 32.427 32.500 -0.129 0.000 0.712 321 K HN 0.338 nan 8.250 nan 0.000 0.441 322 Q N 0.276 119.863 119.800 -0.355 0.000 2.123 322 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 322 Q C 2.146 177.960 176.000 -0.309 0.000 0.966 322 Q CA 0.948 56.508 55.803 -0.404 0.000 0.845 322 Q CB -0.051 28.238 28.738 -0.747 0.000 0.907 322 Q HN 0.239 nan 8.270 nan 0.000 0.439 323 L N 0.157 121.181 121.223 -0.332 0.000 2.012 323 L HA -0.183 4.158 4.340 0.000 0.000 0.210 323 L C 2.090 178.869 176.870 -0.151 0.000 1.073 323 L CA 1.510 56.229 54.840 -0.201 0.000 0.748 323 L CB -0.428 41.566 42.059 -0.108 0.000 0.891 323 L HN -0.000 nan 8.230 nan 0.000 0.431 324 V N -0.664 119.178 119.914 -0.120 0.000 2.427 324 V HA -0.303 3.817 4.120 0.000 0.000 0.248 324 V C 2.520 178.576 176.094 -0.062 0.000 1.051 324 V CA 1.883 64.136 62.300 -0.077 0.000 1.048 324 V CB -0.584 31.200 31.823 -0.065 0.000 0.666 324 V HN 0.561 nan 8.190 nan 0.000 0.456 325 Q N -0.518 119.236 119.800 -0.077 0.000 2.084 325 Q HA -0.164 4.177 4.340 0.000 0.000 0.202 325 Q C 2.245 178.218 176.000 -0.045 0.000 0.978 325 Q CA 1.770 57.541 55.803 -0.052 0.000 0.844 325 Q CB -0.224 28.479 28.738 -0.058 0.000 0.898 325 Q HN 0.583 nan 8.270 nan 0.000 0.426 326 I N 0.489 121.016 120.570 -0.072 0.000 2.179 326 I HA -0.278 3.892 4.170 0.000 0.000 0.242 326 I C 2.421 178.511 176.117 -0.045 0.000 1.088 326 I CA 0.979 62.234 61.300 -0.075 0.000 1.357 326 I CB -0.403 37.507 38.000 -0.150 0.000 1.051 326 I HN 0.164 nan 8.210 nan 0.000 0.409 327 A N 0.615 123.413 122.820 -0.037 0.000 1.908 327 A HA -0.258 4.062 4.320 0.000 0.000 0.218 327 A C 2.441 180.042 177.584 0.028 0.000 1.181 327 A CA 1.831 53.878 52.037 0.017 0.000 0.627 327 A CB -0.665 18.346 19.000 0.018 0.000 0.818 327 A HN 0.354 nan 8.150 nan 0.000 0.445 328 R N 0.239 120.746 120.500 0.012 0.000 2.075 328 R HA -0.134 4.207 4.340 0.000 0.000 0.232 328 R C 2.493 178.811 176.300 0.031 0.000 1.126 328 R CA 1.918 58.035 56.100 0.028 0.000 0.963 328 R CB -0.297 30.017 30.300 0.023 0.000 0.858 328 R HN 0.664 nan 8.270 nan 0.000 0.435 329 S N 0.071 115.781 115.700 0.017 0.000 2.419 329 S HA -0.098 4.372 4.470 0.000 0.000 0.233 329 S C 1.501 176.120 174.600 0.030 0.000 1.016 329 S CA 1.053 59.263 58.200 0.018 0.000 0.974 329 S CB 0.002 63.203 63.200 0.003 0.000 0.786 329 S HN 0.353 nan 8.310 nan 0.000 0.492 330 K N 0.431 120.854 120.400 0.039 0.000 2.358 330 K HA 0.313 4.634 4.320 0.000 0.000 0.197 330 K C 0.957 177.613 176.600 0.094 0.000 1.025 330 K CA 0.322 56.648 56.287 0.065 0.000 1.104 330 K CB 0.233 32.775 32.500 0.070 0.000 0.855 330 K HN 0.489 nan 8.250 nan 0.000 0.531 331 G N 2.603 111.455 108.800 0.087 0.000 2.221 331 G HA2 -0.243 3.717 3.960 0.000 0.000 0.265 331 G HA3 -0.243 3.717 3.960 0.000 0.000 0.265 331 G C -0.146 174.842 174.900 0.148 0.000 1.041 331 G CA 0.435 45.597 45.100 0.104 0.000 0.807 331 G HN 0.071 nan 8.290 nan 0.000 0.502 332 K N -0.823 119.664 120.400 0.145 0.000 2.307 332 K HA 0.779 5.099 4.320 0.000 0.000 0.239 332 K C 0.302 176.970 176.600 0.113 0.000 1.083 332 K CA -1.019 55.394 56.287 0.210 0.000 0.913 332 K CB 1.111 33.754 32.500 0.239 0.000 1.322 332 K HN 0.082 nan 8.250 nan 0.000 0.514 333 I N 0.854 121.508 120.570 0.140 0.000 2.474 333 I HA 0.379 4.549 4.170 0.000 0.000 0.294 333 I C -0.051 176.116 176.117 0.083 0.000 1.005 333 I CA -0.961 60.360 61.300 0.035 0.000 1.113 333 I CB 1.245 39.220 38.000 -0.041 0.000 1.289 333 I HN 0.575 nan 8.210 nan 0.000 0.436 334 A N 4.733 127.559 122.820 0.009 0.000 2.295 334 A HA 0.959 5.279 4.320 0.000 0.000 0.318 334 A C -0.334 177.195 177.584 -0.092 0.000 1.134 334 A CA -0.346 51.690 52.037 -0.002 0.000 0.827 334 A CB 1.367 20.350 19.000 -0.028 0.000 1.136 334 A HN 0.969 nan 8.150 nan 0.000 0.493 335 A N 0.464 123.202 122.820 -0.136 0.000 2.589 335 A HA 0.573 4.893 4.320 0.000 0.000 0.296 335 A C -1.469 175.993 177.584 -0.203 0.000 1.062 335 A CA -0.489 51.318 52.037 -0.383 0.000 0.686 335 A CB 1.038 19.396 19.000 -1.069 0.000 1.282 335 A HN 1.632 nan 8.150 nan 0.000 0.404 336 L N 2.848 123.969 121.223 -0.170 0.000 2.328 336 L HA 0.414 4.754 4.340 0.000 0.000 0.280 336 L C 1.422 178.300 176.870 0.013 0.000 1.111 336 L CA 0.843 55.672 54.840 -0.018 0.000 0.909 336 L CB 0.114 42.199 42.059 0.044 0.000 1.277 336 L HN 0.849 nan 8.230 nan 0.000 0.433 337 T N 0.396 114.985 114.554 0.058 0.000 3.043 337 T HA 0.181 4.531 4.350 0.000 0.000 0.263 337 T C 0.451 175.263 174.700 0.186 0.000 1.094 337 T CA 0.393 62.596 62.100 0.171 0.000 1.127 337 T CB -0.035 68.957 68.868 0.206 0.000 0.905 337 T HN 0.585 nan 8.240 nan 0.000 0.490 338 E N -0.173 120.075 120.200 0.080 0.000 2.321 338 E HA 0.580 4.930 4.350 0.000 0.000 0.278 338 E C -1.191 175.188 176.600 -0.368 0.000 0.902 338 E CA -0.577 55.798 56.400 -0.042 0.000 0.758 338 E CB 2.555 32.243 29.700 -0.020 0.000 1.213 338 E HN 0.130 nan 8.360 nan 0.000 0.426 339 T N 0.407 114.678 114.554 -0.472 0.000 2.661 339 T HA 0.779 5.129 4.350 0.000 0.000 0.305 339 T C -1.397 173.176 174.700 -0.212 0.000 1.441 339 T CA 0.260 62.010 62.100 -0.583 0.000 0.999 339 T CB 1.707 70.521 68.868 -0.090 0.000 1.650 339 T HN 0.891 nan 8.240 nan 0.000 0.489 340 G N 1.513 110.384 108.800 0.119 0.000 2.334 340 G HA2 0.272 4.232 3.960 0.000 0.000 0.566 340 G HA3 0.272 4.232 3.960 0.000 0.000 0.566 340 G C -1.749 173.326 174.900 0.292 0.000 1.413 340 G CA -0.474 44.833 45.100 0.345 0.000 0.993 340 G HN 0.884 nan 8.290 nan 0.000 0.642 341 N N 0.405 118.920 118.700 -0.309 0.000 2.511 341 N HA 0.370 5.111 4.740 0.000 0.000 0.249 341 N C -0.061 175.124 175.510 -0.542 0.000 0.971 341 N CA -0.690 52.054 53.050 -0.509 0.000 0.938 341 N CB 0.978 38.751 38.487 -1.190 0.000 1.131 341 N HN 0.620 nan 8.380 nan 0.000 0.505 342 N N 2.865 121.262 118.700 -0.504 0.000 2.411 342 N HA 0.028 4.768 4.740 0.000 0.000 0.265 342 N C -0.015 174.963 175.510 -0.888 0.000 1.266 342 N CA 0.732 53.170 53.050 -1.021 0.000 0.889 342 N CB 0.069 38.160 38.487 -0.661 0.000 1.069 342 N HN 0.713 nan 8.380 nan 0.000 0.476 343 R N 2.016 121.737 120.500 -1.298 0.000 3.922 343 R HA -0.197 4.144 4.340 0.000 0.000 0.447 343 R C -0.038 175.802 176.300 -0.766 0.000 1.035 343 R CA 0.704 55.930 56.100 -1.455 0.000 1.289 343 R CB -2.158 27.682 30.300 -0.767 0.000 1.906 343 R HN 0.696 nan 8.270 nan 0.000 0.540 344 L N 0.392 121.243 121.223 -0.620 0.000 3.823 344 L HA -0.243 4.097 4.340 0.000 0.000 0.525 344 L C 1.400 178.142 176.870 -0.213 0.000 1.247 344 L CA 1.168 55.784 54.840 -0.373 0.000 0.776 344 L CB -1.308 40.687 42.059 -0.106 0.000 1.443 344 L HN 0.527 nan 8.230 nan 0.000 0.831 345 T N -3.997 110.410 114.554 -0.246 0.000 3.081 345 T HA 0.323 4.673 4.350 0.000 0.000 0.250 345 T C 0.671 175.315 174.700 -0.093 0.000 1.100 345 T CA -0.092 61.923 62.100 -0.143 0.000 1.038 345 T CB 0.188 68.961 68.868 -0.158 0.000 0.962 345 T HN 0.352 nan 8.240 nan 0.000 0.516 346 I N 2.787 123.298 120.570 -0.099 0.000 2.325 346 I HA 0.278 4.448 4.170 0.000 0.000 0.291 346 I C -0.060 176.082 176.117 0.042 0.000 1.019 346 I CA -0.878 60.416 61.300 -0.011 0.000 1.302 346 I CB 0.982 39.018 38.000 0.060 0.000 1.401 346 I HN 0.069 nan 8.210 nan 0.000 0.485 347 D N 6.470 126.892 120.400 0.037 0.000 2.493 347 D HA -0.075 4.565 4.640 0.000 0.000 0.240 347 D C 0.483 176.828 176.300 0.076 0.000 1.142 347 D CA 0.759 54.792 54.000 0.055 0.000 0.872 347 D CB 0.364 41.186 40.800 0.037 0.000 1.173 347 D HN 0.473 nan 8.370 nan 0.000 0.467 348 N N 2.782 121.548 118.700 0.110 0.000 2.721 348 N HA -0.289 4.452 4.740 0.000 0.000 0.249 348 N C 0.512 176.072 175.510 0.083 0.000 1.072 348 N CA 0.561 53.686 53.050 0.126 0.000 0.710 348 N CB -1.572 36.965 38.487 0.084 0.000 0.993 348 N HN 0.494 nan 8.380 nan 0.000 0.547 349 F N -0.480 119.412 119.950 -0.097 0.000 2.091 349 F HA -0.206 4.322 4.527 0.000 0.000 0.299 349 F C 1.901 177.519 175.800 -0.303 0.000 1.103 349 F CA 1.967 59.791 58.000 -0.293 0.000 1.228 349 F CB -0.333 38.325 39.000 -0.570 0.000 0.984 349 F HN 0.283 nan 8.300 nan 0.000 0.477 350 W N 0.450 121.703 121.300 -0.078 0.000 2.379 350 W HA -0.140 4.520 4.660 0.000 0.000 0.307 350 W C 2.907 179.361 176.519 -0.109 0.000 1.200 350 W CA 2.296 59.499 57.345 -0.235 0.000 1.297 350 W CB -1.251 28.151 29.460 -0.096 0.000 1.140 350 W HN 0.107 nan 8.180 nan 0.000 0.507 351 T N -2.756 111.927 114.554 0.216 0.000 2.937 351 T HA 0.005 4.355 4.350 0.000 0.000 0.260 351 T C 1.417 176.145 174.700 0.046 0.000 1.051 351 T CA 1.239 63.447 62.100 0.180 0.000 1.141 351 T CB -0.283 68.687 68.868 0.170 0.000 0.879 351 T HN 0.163 nan 8.240 nan 0.000 0.459 352 E N 0.253 120.435 120.200 -0.031 0.000 2.216 352 E HA 0.147 4.497 4.350 0.000 0.000 0.192 352 E C 2.275 178.798 176.600 -0.128 0.000 0.973 352 E CA 0.139 56.507 56.400 -0.054 0.000 0.851 352 E CB 0.291 29.974 29.700 -0.029 0.000 0.804 352 E HN 0.184 nan 8.360 nan 0.000 0.477 353 R N -0.264 120.056 120.500 -0.299 0.000 2.307 353 R HA 0.170 4.510 4.340 0.000 0.000 0.200 353 R C 1.573 177.614 176.300 -0.431 0.000 0.893 353 R CA 0.181 56.060 56.100 -0.368 0.000 1.042 353 R CB 0.254 30.302 30.300 -0.421 0.000 1.059 353 R HN 0.129 nan 8.270 nan 0.000 0.530 354 L N -0.483 120.444 121.223 -0.494 0.000 2.670 354 L HA 0.189 4.529 4.340 0.000 0.000 0.177 354 L C 1.775 178.661 176.870 0.027 0.000 1.181 354 L CA 0.808 55.497 54.840 -0.252 0.000 0.856 354 L CB -0.824 41.028 42.059 -0.346 0.000 1.205 354 L HN -0.021 nan 8.230 nan 0.000 0.506 355 L N 0.196 121.517 121.223 0.163 0.000 2.046 355 L HA 0.056 4.397 4.340 0.000 0.000 0.208 355 L C 2.179 179.109 176.870 0.100 0.000 1.077 355 L CA 2.222 57.201 54.840 0.233 0.000 0.747 355 L CB -1.341 40.921 42.059 0.339 0.000 0.896 355 L HN 0.362 nan 8.230 nan 0.000 0.432 356 G N -0.259 108.573 108.800 0.053 0.000 2.514 356 G HA2 -0.233 3.728 3.960 0.000 0.000 0.217 356 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 356 G C -0.635 174.273 174.900 0.013 0.000 1.198 356 G CA 0.991 46.104 45.100 0.023 0.000 0.780 356 G HN 0.384 nan 8.290 nan 0.000 0.565 357 P HA 0.051 nan 4.420 nan 0.000 0.221 357 P C 1.798 179.104 177.300 0.011 0.000 1.150 357 P CA 0.571 63.670 63.100 -0.001 0.000 0.800 357 P CB -0.001 31.692 31.700 -0.012 0.000 0.787 358 I N -1.255 119.333 120.570 0.030 0.000 2.286 358 I HA -0.167 4.004 4.170 0.000 0.000 0.245 358 I C 1.816 177.948 176.117 0.025 0.000 1.104 358 I CA 1.403 62.726 61.300 0.038 0.000 1.397 358 I CB -0.481 37.566 38.000 0.077 0.000 1.072 358 I HN -0.115 nan 8.210 nan 0.000 0.417 359 S N 0.597 116.314 115.700 0.028 0.000 2.562 359 S HA 0.104 4.575 4.470 0.000 0.000 0.221 359 S C 2.020 176.623 174.600 0.005 0.000 0.975 359 S CA 0.718 58.927 58.200 0.015 0.000 0.918 359 S CB 0.020 63.229 63.200 0.016 0.000 0.772 359 S HN 0.471 nan 8.310 nan 0.000 0.531 360 A N 0.977 123.800 122.820 0.004 0.000 2.066 360 A HA 0.017 4.337 4.320 0.000 0.000 0.218 360 A C 0.880 178.461 177.584 -0.006 0.000 1.157 360 A CA 0.674 52.710 52.037 -0.002 0.000 0.670 360 A CB 0.087 19.085 19.000 -0.003 0.000 0.804 360 A HN 0.406 nan 8.150 nan 0.000 0.453 361 D N -1.792 118.605 120.400 -0.006 0.000 2.863 361 D HA 0.524 5.164 4.640 0.000 0.000 0.245 361 D C 0.615 176.911 176.300 -0.006 0.000 1.211 361 D CA 0.250 54.244 54.000 -0.010 0.000 0.888 361 D CB 1.981 42.769 40.800 -0.020 0.000 1.483 361 D HN -0.019 nan 8.370 nan 0.000 0.533 362 A N 3.695 126.514 122.820 -0.002 0.000 2.067 362 A HA -0.112 4.208 4.320 0.000 0.000 0.219 362 A C 1.428 179.022 177.584 0.017 0.000 1.158 362 A CA 1.181 53.225 52.037 0.011 0.000 0.661 362 A CB 0.024 19.033 19.000 0.014 0.000 0.801 362 A HN 0.584 nan 8.150 nan 0.000 0.452 363 D N 0.338 120.739 120.400 0.001 0.000 2.091 363 D HA -0.007 4.633 4.640 0.000 0.000 0.199 363 D C 2.311 178.597 176.300 -0.024 0.000 0.980 363 D CA 1.495 55.490 54.000 -0.008 0.000 0.831 363 D CB -0.606 40.179 40.800 -0.026 0.000 0.987 363 D HN 0.370 nan 8.370 nan 0.000 0.460 364 A N 1.266 124.067 122.820 -0.032 0.000 1.948 364 A HA -0.201 4.120 4.320 0.000 0.000 0.220 364 A C 2.260 179.833 177.584 -0.017 0.000 1.177 364 A CA 2.469 54.486 52.037 -0.034 0.000 0.636 364 A CB -0.702 18.280 19.000 -0.030 0.000 0.815 364 A HN 0.329 nan 8.150 nan 0.000 0.449 365 S N -0.387 115.309 115.700 -0.006 0.000 2.515 365 S HA -0.064 4.406 4.470 0.000 0.000 0.231 365 S C 1.183 175.775 174.600 -0.014 0.000 0.987 365 S CA 1.040 59.241 58.200 0.002 0.000 0.936 365 S CB -0.350 62.854 63.200 0.007 0.000 0.766 365 S HN 0.679 nan 8.310 nan 0.000 0.528 366 E N 1.312 121.492 120.200 -0.033 0.000 2.502 366 E HA 0.161 4.511 4.350 0.000 0.000 0.194 366 E C 0.576 177.106 176.600 -0.117 0.000 1.062 366 E CA -0.169 56.173 56.400 -0.097 0.000 0.867 366 E CB -0.280 29.367 29.700 -0.089 0.000 0.888 366 E HN 0.826 nan 8.360 nan 0.000 0.510 367 I N -2.313 118.217 120.570 -0.067 0.000 2.813 367 I HA 0.054 4.224 4.170 0.000 0.000 0.287 367 I C 1.142 177.230 176.117 -0.047 0.000 1.196 367 I CA -0.186 61.073 61.300 -0.068 0.000 1.421 367 I CB 1.033 39.003 38.000 -0.051 0.000 1.365 367 I HN -0.221 nan 8.210 nan 0.000 0.591 368 A N 4.853 127.642 122.820 -0.051 0.000 1.984 368 A HA 0.201 4.521 4.320 0.000 0.000 0.214 368 A C 0.554 178.268 177.584 0.216 0.000 1.173 368 A CA 0.882 52.958 52.037 0.065 0.000 0.673 368 A CB -0.291 18.786 19.000 0.128 0.000 0.830 368 A HN 0.927 nan 8.150 nan 0.000 0.453 369 Y N -4.654 115.698 120.300 0.088 0.000 2.638 369 Y HA 0.661 5.211 4.550 0.000 0.000 0.335 369 Y C -1.204 174.781 175.900 0.141 0.000 1.155 369 Y CA -1.628 56.539 58.100 0.113 0.000 1.046 369 Y CB 1.105 39.619 38.460 0.091 0.000 1.303 369 Y HN 0.182 nan 8.280 nan 0.000 0.460 370 V N 4.010 124.148 119.914 0.374 0.000 2.623 370 V HA 0.607 4.728 4.120 0.000 0.000 0.304 370 V C -1.473 174.815 176.094 0.324 0.000 1.054 370 V CA -0.769 61.724 62.300 0.322 0.000 0.882 370 V CB 1.679 33.737 31.823 0.391 0.000 1.002 370 V HN 0.983 nan 8.190 nan 0.000 0.424 371 M N 7.599 127.358 119.600 0.265 0.000 2.311 371 M HA 0.720 5.201 4.480 0.000 0.000 0.325 371 M C -0.997 175.427 176.300 0.207 0.000 1.061 371 M CA -0.688 54.700 55.300 0.147 0.000 0.957 371 M CB 1.783 34.486 32.600 0.172 0.000 1.646 371 M HN 0.727 nan 8.290 nan 0.000 0.434 372 V N 2.583 122.639 119.914 0.237 0.000 2.834 372 V HA 0.560 4.681 4.120 0.000 0.000 0.313 372 V C -0.372 175.952 176.094 0.383 0.000 1.060 372 V CA -0.722 61.803 62.300 0.376 0.000 0.989 372 V CB 1.654 33.859 31.823 0.636 0.000 1.041 372 V HN 1.035 nan 8.190 nan 0.000 0.459 373 W N 3.321 124.601 121.300 -0.033 0.000 1.833 373 W HA 0.401 5.061 4.660 0.000 0.000 0.390 373 W C 0.897 177.549 176.519 0.222 0.000 1.680 373 W CA -0.616 56.649 57.345 -0.133 0.000 1.828 373 W CB 1.080 30.183 29.460 -0.595 0.000 1.357 373 W HN 0.927 nan 8.180 nan 0.000 0.720 374 R N 2.116 122.434 120.500 -0.304 0.000 2.679 374 R HA 0.121 4.461 4.340 0.000 0.000 0.269 374 R C -0.799 175.720 176.300 0.365 0.000 1.076 374 R CA -0.220 55.757 56.100 -0.205 0.000 1.160 374 R CB 0.184 30.221 30.300 -0.437 0.000 1.054 374 R HN 0.273 nan 8.270 nan 0.000 0.507 375 N N 0.816 119.707 118.700 0.318 0.000 3.105 375 N HA 0.202 4.942 4.740 0.000 0.000 0.256 375 N C -0.823 174.876 175.510 0.316 0.000 1.174 375 N CA -0.106 53.175 53.050 0.386 0.000 1.030 375 N CB 1.365 40.060 38.487 0.346 0.000 1.305 375 N HN 0.724 nan 8.380 nan 0.000 0.509 376 A N 1.583 124.550 122.820 0.245 0.000 2.565 376 A HA -0.038 4.282 4.320 0.000 0.000 0.237 376 A C 0.800 178.287 177.584 -0.162 0.000 1.053 376 A CA -0.101 51.935 52.037 -0.002 0.000 0.755 376 A CB 0.051 19.053 19.000 0.003 0.000 0.980 376 A HN 0.620 nan 8.150 nan 0.000 0.506 377 N N 2.103 120.554 118.700 -0.416 0.000 2.431 377 N HA 0.029 4.770 4.740 0.000 0.000 0.265 377 N C 0.865 176.224 175.510 -0.252 0.000 1.184 377 N CA -0.380 52.453 53.050 -0.363 0.000 0.943 377 N CB 0.579 38.798 38.487 -0.446 0.000 1.080 377 N HN 0.638 nan 8.380 nan 0.000 0.477 378 L N 5.994 127.083 121.223 -0.225 0.000 2.017 378 L HA -0.043 4.297 4.340 0.000 0.000 0.208 378 L C 2.190 178.999 176.870 -0.102 0.000 1.073 378 L CA 1.924 56.675 54.840 -0.148 0.000 0.745 378 L CB -0.755 41.212 42.059 -0.152 0.000 0.894 378 L HN 0.714 nan 8.230 nan 0.000 0.432 379 A N -0.944 121.820 122.820 -0.094 0.000 2.121 379 A HA -0.153 4.167 4.320 0.000 0.000 0.218 379 A C 2.446 179.989 177.584 -0.067 0.000 1.154 379 A CA 1.533 53.536 52.037 -0.057 0.000 0.679 379 A CB -0.525 18.455 19.000 -0.033 0.000 0.795 379 A HN 0.548 nan 8.150 nan 0.000 0.458 380 R N -1.487 118.951 120.500 -0.104 0.000 2.142 380 R HA 0.136 4.477 4.340 0.000 0.000 0.204 380 R C 2.003 178.242 176.300 -0.102 0.000 1.059 380 R CA 1.328 57.364 56.100 -0.107 0.000 1.055 380 R CB 0.021 30.227 30.300 -0.157 0.000 0.976 380 R HN 0.366 nan 8.270 nan 0.000 0.483 381 E N 0.182 120.311 120.200 -0.119 0.000 2.415 381 E HA 0.076 4.426 4.350 0.000 0.000 0.197 381 E C 0.867 177.424 176.600 -0.071 0.000 1.007 381 E CA 0.636 56.975 56.400 -0.101 0.000 0.890 381 E CB 0.099 29.725 29.700 -0.122 0.000 0.891 381 E HN 0.251 nan 8.360 nan 0.000 0.496 382 K N -1.484 118.878 120.400 -0.063 0.000 3.553 382 K HA -0.155 4.165 4.320 0.000 0.000 0.303 382 K C 0.460 177.036 176.600 -0.040 0.000 1.327 382 K CA 1.078 57.338 56.287 -0.045 0.000 0.983 382 K CB -3.318 29.158 32.500 -0.040 0.000 1.275 382 K HN 1.576 nan 8.250 nan 0.000 0.453 383 S N -1.437 114.236 115.700 -0.043 0.000 2.607 383 S HA 0.619 5.089 4.470 0.000 0.000 0.273 383 S C -1.089 173.501 174.600 -0.018 0.000 1.148 383 S CA -1.194 56.986 58.200 -0.033 0.000 0.833 383 S CB 2.120 65.294 63.200 -0.045 0.000 1.130 383 S HN 0.239 nan 8.310 nan 0.000 0.470 384 E N 0.891 121.092 120.200 0.002 0.000 2.180 384 E HA 0.270 4.620 4.350 0.000 0.000 0.283 384 E C -0.740 175.852 176.600 -0.013 0.000 1.061 384 E CA -0.064 56.376 56.400 0.066 0.000 0.861 384 E CB 0.846 30.625 29.700 0.133 0.000 1.056 384 E HN 0.512 nan 8.360 nan 0.000 0.407 385 Q N 4.916 124.749 119.800 0.055 0.000 2.275 385 Q HA 0.400 4.740 4.340 0.000 0.000 0.258 385 Q C -1.812 174.252 176.000 0.107 0.000 0.960 385 Q CA -0.645 55.123 55.803 -0.059 0.000 0.801 385 Q CB 0.699 29.461 28.738 0.041 0.000 1.302 385 Q HN 0.505 nan 8.270 nan 0.000 0.433 386 F N 0.872 120.668 119.950 -0.257 0.000 2.703 386 F HA 0.567 5.094 4.527 0.000 0.000 0.308 386 F C -1.609 173.962 175.800 -0.382 0.000 1.126 386 F CA -0.919 57.032 58.000 -0.082 0.000 0.959 386 F CB 0.822 39.868 39.000 0.078 0.000 1.297 386 F HN 0.327 nan 8.300 nan 0.000 0.441 387 F N 1.078 121.260 119.950 0.386 0.000 2.831 387 F HA 0.669 5.196 4.527 0.000 0.000 0.334 387 F C 0.814 176.833 175.800 0.366 0.000 1.071 387 F CA 0.118 58.283 58.000 0.275 0.000 1.172 387 F CB 0.922 40.138 39.000 0.361 0.000 1.054 387 F HN 0.781 nan 8.300 nan 0.000 0.572 388 A N 1.476 124.546 122.820 0.417 0.000 2.337 388 A HA 0.750 5.070 4.320 0.000 0.000 0.331 388 A C -2.526 175.043 177.584 -0.025 0.000 1.137 388 A CA -1.787 50.254 52.037 0.007 0.000 0.807 388 A CB 0.759 19.459 19.000 -0.500 0.000 1.250 388 A HN -0.167 nan 8.150 nan 0.000 0.468 389 P HA 0.528 nan 4.420 nan 0.000 0.275 389 P C -1.000 176.166 177.300 -0.223 0.000 1.266 389 P CA 0.017 62.920 63.100 -0.327 0.000 0.793 389 P CB 0.420 31.921 31.700 -0.332 0.000 1.074 390 F N -4.081 115.799 119.950 -0.117 0.000 2.640 390 F HA 0.737 5.264 4.527 0.000 0.000 0.324 390 F C -2.890 172.913 175.800 0.005 0.000 1.077 390 F CA -3.619 54.361 58.000 -0.033 0.000 0.965 390 F CB -0.598 38.395 39.000 -0.012 0.000 1.351 390 F HN -0.004 nan 8.300 nan 0.000 0.487 391 P HA 0.243 nan 4.420 nan 0.000 0.264 391 P C 0.683 178.071 177.300 0.148 0.000 1.193 391 P CA 1.652 64.836 63.100 0.140 0.000 0.763 391 P CB 0.647 32.426 31.700 0.132 0.000 0.810 392 G N 1.256 110.079 108.800 0.038 0.000 2.217 392 G HA2 -0.231 3.730 3.960 0.000 0.000 0.246 392 G HA3 -0.231 3.730 3.960 0.000 0.000 0.246 392 G C 0.311 175.185 174.900 -0.044 0.000 0.990 392 G CA -0.377 44.743 45.100 0.033 0.000 0.627 392 G HN 0.619 nan 8.290 nan 0.000 0.522 393 Q N 0.644 120.289 119.800 -0.257 0.000 2.392 393 Q HA 0.572 4.913 4.340 0.000 0.000 0.262 393 Q C 1.811 177.722 176.000 -0.148 0.000 1.003 393 Q CA 0.659 56.218 55.803 -0.406 0.000 0.888 393 Q CB 1.094 29.218 28.738 -1.024 0.000 1.260 393 Q HN 0.704 nan 8.270 nan 0.000 0.435 394 A N 2.731 125.514 122.820 -0.063 0.000 1.978 394 A HA -0.162 4.159 4.320 0.000 0.000 0.220 394 A C 1.601 179.216 177.584 0.051 0.000 1.170 394 A CA 2.138 54.180 52.037 0.009 0.000 0.636 394 A CB -0.505 18.511 19.000 0.026 0.000 0.810 394 A HN 0.825 nan 8.150 nan 0.000 0.448 395 T N -3.797 110.805 114.554 0.081 0.000 3.122 395 T HA 0.534 4.884 4.350 0.000 0.000 0.250 395 T C 1.495 176.333 174.700 0.230 0.000 1.067 395 T CA 0.835 63.066 62.100 0.220 0.000 0.966 395 T CB 0.149 69.240 68.868 0.371 0.000 1.002 395 T HN 0.451 nan 8.240 nan 0.000 0.542 396 A N 2.420 125.294 122.820 0.089 0.000 1.883 396 A HA -0.118 4.202 4.320 0.000 0.000 0.217 396 A C 2.166 179.825 177.584 0.126 0.000 1.186 396 A CA 1.770 53.851 52.037 0.075 0.000 0.624 396 A CB -0.766 18.236 19.000 0.004 0.000 0.822 396 A HN 0.468 nan 8.150 nan 0.000 0.444 397 D N -0.616 119.847 120.400 0.105 0.000 2.144 397 D HA -0.111 4.529 4.640 0.000 0.000 0.200 397 D C 1.559 177.935 176.300 0.127 0.000 0.978 397 D CA 1.529 55.585 54.000 0.093 0.000 0.833 397 D CB -0.390 40.453 40.800 0.071 0.000 0.961 397 D HN 0.533 nan 8.370 nan 0.000 0.470 398 D N -1.016 119.502 120.400 0.196 0.000 2.219 398 D HA -0.144 4.497 4.640 0.000 0.000 0.205 398 D C 1.677 178.154 176.300 0.296 0.000 0.970 398 D CA 0.375 54.534 54.000 0.265 0.000 0.851 398 D CB -0.090 40.918 40.800 0.346 0.000 0.943 398 D HN 0.053 nan 8.370 nan 0.000 0.488 399 F N 1.259 121.199 119.950 -0.017 0.000 2.206 399 F HA 0.047 4.574 4.527 0.000 0.000 0.298 399 F C 1.923 177.633 175.800 -0.149 0.000 1.090 399 F CA 1.136 58.887 58.000 -0.416 0.000 1.323 399 F CB -0.025 38.560 39.000 -0.692 0.000 1.028 399 F HN -0.162 nan 8.300 nan 0.000 0.492 400 K N -0.070 120.301 120.400 -0.048 0.000 2.057 400 K HA -0.169 4.151 4.320 0.000 0.000 0.207 400 K C 2.200 178.764 176.600 -0.060 0.000 1.049 400 K CA 1.591 57.825 56.287 -0.088 0.000 0.931 400 K CB -0.206 32.290 32.500 -0.007 0.000 0.714 400 K HN 0.246 nan 8.250 nan 0.000 0.440 401 R N -0.134 120.371 120.500 0.008 0.000 2.081 401 R HA -0.133 4.207 4.340 0.000 0.000 0.235 401 R C 2.236 178.541 176.300 0.008 0.000 1.131 401 R CA 1.448 57.557 56.100 0.015 0.000 0.960 401 R CB -0.418 29.926 30.300 0.075 0.000 0.856 401 R HN 0.174 nan 8.270 nan 0.000 0.436 402 F N 0.776 120.654 119.950 -0.119 0.000 2.095 402 F HA -0.309 4.219 4.527 0.000 0.000 0.298 402 F C 2.294 177.948 175.800 -0.244 0.000 1.104 402 F CA 1.582 59.511 58.000 -0.119 0.000 1.232 402 F CB -0.598 38.343 39.000 -0.100 0.000 0.987 402 F HN 0.005 nan 8.300 nan 0.000 0.475 403 Y N 1.341 121.288 120.300 -0.589 0.000 2.165 403 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 403 Y C 2.360 177.903 175.900 -0.595 0.000 1.155 403 Y CA 2.284 59.782 58.100 -1.003 0.000 1.164 403 Y CB -0.969 36.658 38.460 -1.388 0.000 0.978 403 Y HN 0.274 nan 8.280 nan 0.000 0.513 404 Q N 0.097 119.559 119.800 -0.564 0.000 2.297 404 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 404 Q C 1.067 176.847 176.000 -0.367 0.000 0.962 404 Q CA 0.676 56.166 55.803 -0.522 0.000 0.879 404 Q CB -0.153 28.424 28.738 -0.269 0.000 0.947 404 Q HN 0.352 nan 8.270 nan 0.000 0.462 405 S N 0.927 116.447 115.700 -0.299 0.000 2.563 405 S HA -0.117 4.353 4.470 0.000 0.000 0.294 405 S C 1.159 175.642 174.600 -0.194 0.000 1.279 405 S CA -0.283 57.794 58.200 -0.206 0.000 1.069 405 S CB 0.795 63.878 63.200 -0.194 0.000 0.828 405 S HN 0.272 nan 8.310 nan 0.000 0.497 406 E N 3.540 123.669 120.200 -0.118 0.000 2.153 406 E HA -0.108 4.243 4.350 0.000 0.000 0.194 406 E C 1.726 178.356 176.600 0.049 0.000 0.988 406 E CA 1.253 57.624 56.400 -0.049 0.000 0.811 406 E CB -0.141 29.540 29.700 -0.031 0.000 0.746 406 E HN 0.658 nan 8.360 nan 0.000 0.466 407 V N 0.652 120.558 119.914 -0.014 0.000 2.358 407 V HA -0.154 3.966 4.120 0.000 0.000 0.246 407 V C 1.333 177.504 176.094 0.129 0.000 1.047 407 V CA 0.905 63.218 62.300 0.021 0.000 1.035 407 V CB -0.040 31.753 31.823 -0.050 0.000 0.658 407 V HN -0.015 nan 8.190 nan 0.000 0.452 408 V N 2.274 122.161 119.914 -0.045 0.000 2.488 408 V HA 0.247 4.367 4.120 0.000 0.000 0.277 408 V C -0.166 175.944 176.094 0.027 0.000 1.046 408 V CA -0.040 62.210 62.300 -0.083 0.000 0.986 408 V CB 0.951 32.499 31.823 -0.458 0.000 0.989 408 V HN 0.231 nan 8.190 nan 0.000 0.475 409 L N 5.682 126.989 121.223 0.140 0.000 2.296 409 L HA 0.571 4.911 4.340 0.000 0.000 0.286 409 L C -0.468 176.637 176.870 0.392 0.000 1.023 409 L CA -0.208 54.731 54.840 0.166 0.000 0.812 409 L CB 1.175 43.254 42.059 0.034 0.000 1.223 409 L HN 0.421 nan 8.230 nan 0.000 0.421 410 F N 0.626 120.639 119.950 0.105 0.000 2.452 410 F HA 0.227 4.754 4.527 0.000 0.000 0.353 410 F C 1.670 177.536 175.800 0.110 0.000 1.089 410 F CA -0.831 57.269 58.000 0.167 0.000 1.080 410 F CB 0.600 39.739 39.000 0.232 0.000 1.399 410 F HN 0.547 nan 8.300 nan 0.000 0.492 411 E N 0.356 120.723 120.200 0.279 0.000 2.118 411 E HA -0.232 4.118 4.350 0.000 0.000 0.195 411 E C 1.269 177.974 176.600 0.175 0.000 0.992 411 E CA 1.714 58.224 56.400 0.184 0.000 0.804 411 E CB -0.140 29.670 29.700 0.183 0.000 0.741 411 E HN 0.671 nan 8.360 nan 0.000 0.458 412 D N -0.144 120.378 120.400 0.204 0.000 2.371 412 D HA -0.148 4.492 4.640 0.000 0.000 0.221 412 D C 0.819 177.183 176.300 0.106 0.000 0.986 412 D CA 0.723 54.813 54.000 0.150 0.000 0.899 412 D CB -0.145 40.753 40.800 0.163 0.000 0.902 412 D HN 0.379 nan 8.370 nan 0.000 0.530 413 E N -0.279 119.984 120.200 0.105 0.000 2.526 413 E HA 0.221 4.571 4.350 0.000 0.000 0.208 413 E C 0.326 176.919 176.600 -0.012 0.000 0.997 413 E CA -0.332 56.083 56.400 0.026 0.000 0.961 413 E CB 0.881 30.581 29.700 0.001 0.000 1.030 413 E HN 0.229 nan 8.360 nan 0.000 0.483 414 L N 3.824 125.061 121.223 0.022 0.000 2.416 414 L HA 0.200 4.540 4.340 0.000 0.000 0.272 414 L C -1.641 175.218 176.870 -0.019 0.000 1.161 414 L CA -1.651 53.184 54.840 -0.007 0.000 0.845 414 L CB -0.089 41.986 42.059 0.027 0.000 1.119 414 L HN -0.042 nan 8.230 nan 0.000 0.464 415 P HA 0.253 nan 4.420 nan 0.000 0.275 415 P C -2.668 174.618 177.300 -0.024 0.000 1.266 415 P CA -1.597 61.485 63.100 -0.030 0.000 0.793 415 P CB -0.417 31.261 31.700 -0.036 0.000 1.074 416 P HA 0.216 nan 4.420 nan 0.000 0.275 416 P C 0.501 177.769 177.300 -0.053 0.000 1.276 416 P CA 0.183 63.282 63.100 -0.002 0.000 0.782 416 P CB 0.052 31.766 31.700 0.024 0.000 0.851 417 L N 1.962 123.078 121.223 -0.178 0.000 2.509 417 L HA 0.018 4.358 4.340 0.000 0.000 0.222 417 L C 0.666 177.294 176.870 -0.403 0.000 1.123 417 L CA 0.914 55.529 54.840 -0.376 0.000 0.856 417 L CB -0.302 41.365 42.059 -0.653 0.000 0.985 417 L HN 0.372 nan 8.230 nan 0.000 0.456 418 Y N -0.299 120.061 120.300 0.101 0.000 2.636 418 Y HA 0.342 4.892 4.550 0.000 0.000 0.260 418 Y C 0.535 176.495 175.900 0.101 0.000 1.177 418 Y CA -0.869 57.309 58.100 0.130 0.000 1.209 418 Y CB -0.005 38.555 38.460 0.167 0.000 1.166 418 Y HN 0.014 nan 8.280 nan 0.000 0.531 419 R N 0.000 120.592 120.500 0.153 0.000 2.786 419 R HA 0.000 4.340 4.340 0.000 0.000 0.208 419 R CA 0.000 56.165 56.100 0.109 0.000 0.921 419 R CB 0.000 30.355 30.300 0.091 0.000 0.687 419 R HN 0.000 nan 8.270 nan 0.000 0.535