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 2onl_1_D DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDXXX XXXXXXXXXX XXVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGD QAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT SHNSLTTPCY TPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFXX XXXXXXXXXX XXXXXXXXYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWEDVKEE MTSALATMRV DYEQIKIKKI EDASNPLLLK RRKKARAL 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.888 175.800 0.147 0.000 0.967 46 F CA 0.000 58.055 58.000 0.092 0.000 1.383 46 F CB 0.000 39.048 39.000 0.080 0.000 1.145 47 H N 1.217 120.246 119.070 -0.068 0.000 2.792 47 H HA 0.574 5.130 4.556 0.000 0.000 0.298 47 H C -1.070 174.130 175.328 -0.213 0.000 1.042 47 H CA -0.777 55.172 56.048 -0.164 0.000 1.300 47 H CB 1.237 31.008 29.762 0.016 0.000 1.431 47 H HN 0.793 nan 8.280 nan 0.000 0.496 48 V N 6.664 126.207 119.914 -0.618 0.000 2.539 48 V HA 0.053 4.173 4.120 0.000 0.000 0.300 48 V C -0.254 175.743 176.094 -0.162 0.000 1.019 48 V CA 0.294 62.378 62.300 -0.359 0.000 1.160 48 V CB -0.445 31.185 31.823 -0.322 0.000 0.901 48 V HN 0.733 nan 8.190 nan 0.000 0.481 49 K N 4.960 125.386 120.400 0.044 0.000 2.221 49 K HA 0.470 4.791 4.320 0.000 0.000 0.243 49 K C -0.019 176.664 176.600 0.140 0.000 0.968 49 K CA -0.459 55.876 56.287 0.080 0.000 0.846 49 K CB 1.484 34.045 32.500 0.101 0.000 1.141 49 K HN 0.544 nan 8.250 nan 0.000 0.434 50 S N 0.203 116.000 115.700 0.161 0.000 2.554 50 S HA 0.179 4.649 4.470 0.000 0.000 0.290 50 S C 0.449 175.305 174.600 0.427 0.000 1.309 50 S CA 0.442 58.770 58.200 0.213 0.000 1.047 50 S CB -0.294 63.012 63.200 0.177 0.000 0.828 50 S HN 0.725 nan 8.310 nan 0.000 0.509 51 G N 2.347 111.315 108.800 0.281 0.000 2.504 51 G HA2 0.471 4.431 3.960 0.000 0.000 0.288 51 G HA3 0.471 4.431 3.960 0.000 0.000 0.288 51 G C -0.591 174.140 174.900 -0.281 0.000 1.182 51 G CA -0.848 44.379 45.100 0.212 0.000 0.894 51 G HN 0.848 nan 8.290 nan 0.000 0.521 52 L N 0.289 120.793 121.223 -1.197 0.000 2.360 52 L HA 0.377 4.717 4.340 0.000 0.000 0.276 52 L C 0.403 176.904 176.870 -0.615 0.000 1.121 52 L CA -0.466 53.566 54.840 -1.347 0.000 0.845 52 L CB 0.706 41.590 42.059 -1.959 0.000 1.143 52 L HN 0.663 nan 8.230 nan 0.000 0.452 53 Q N 5.702 125.237 119.800 -0.442 0.000 2.558 53 Q HA 0.415 4.755 4.340 0.000 0.000 0.252 53 Q C -0.927 174.902 176.000 -0.284 0.000 1.015 53 Q CA -0.619 55.011 55.803 -0.287 0.000 0.720 53 Q CB 0.984 29.607 28.738 -0.192 0.000 1.215 53 Q HN 0.613 nan 8.270 nan 0.000 0.500 54 I N 3.105 123.514 120.570 -0.268 0.000 2.742 54 I HA -0.079 4.091 4.170 0.000 0.000 0.287 54 I C 0.257 176.240 176.117 -0.224 0.000 1.186 54 I CA 0.421 61.572 61.300 -0.250 0.000 1.417 54 I CB 0.273 38.168 38.000 -0.175 0.000 1.377 54 I HN 0.494 nan 8.210 nan 0.000 0.556 55 K N 6.680 126.887 120.400 -0.321 0.000 2.312 55 K HA 0.109 4.430 4.320 0.000 0.000 0.287 55 K C 0.314 176.880 176.600 -0.057 0.000 1.062 55 K CA -0.551 55.591 56.287 -0.241 0.000 0.934 55 K CB 0.845 33.067 32.500 -0.463 0.000 1.027 55 K HN 0.270 nan 8.250 nan 0.000 0.478 56 K N 2.500 122.893 120.400 -0.012 0.000 2.520 56 K HA 0.009 4.329 4.320 0.000 0.000 0.205 56 K C -0.256 176.383 176.600 0.064 0.000 1.035 56 K CA -0.029 56.274 56.287 0.026 0.000 1.188 56 K CB -0.387 32.111 32.500 -0.002 0.000 0.894 56 K HN 0.751 nan 8.250 nan 0.000 0.497 57 N N -2.280 116.493 118.700 0.121 0.000 3.184 57 N HA 0.541 5.281 4.740 0.000 0.000 0.353 57 N C -0.571 174.993 175.510 0.089 0.000 1.441 57 N CA -0.998 52.106 53.050 0.091 0.000 0.723 57 N CB 0.459 38.993 38.487 0.079 0.000 1.547 57 N HN -0.131 nan 8.380 nan 0.000 0.624 58 A N -0.470 122.383 122.820 0.055 0.000 2.475 58 A HA 0.355 4.675 4.320 0.000 0.000 0.239 58 A C -0.229 177.327 177.584 -0.047 0.000 1.087 58 A CA 0.174 52.215 52.037 0.007 0.000 0.779 58 A CB -0.428 18.576 19.000 0.007 0.000 1.036 58 A HN 0.615 nan 8.150 nan 0.000 0.506 59 I N -0.748 119.756 120.570 -0.109 0.000 2.865 59 I HA 0.489 4.659 4.170 0.000 0.000 0.302 59 I C 0.411 176.422 176.117 -0.178 0.000 1.140 59 I CA -0.505 60.655 61.300 -0.232 0.000 1.021 59 I CB 1.364 39.222 38.000 -0.236 0.000 1.233 59 I HN 0.981 nan 8.210 nan 0.000 0.427 60 I N 2.578 123.017 120.570 -0.217 0.000 5.699 60 I HA -0.271 3.899 4.170 0.000 0.000 0.195 60 I C -0.033 176.043 176.117 -0.067 0.000 1.815 60 I CA 0.903 62.126 61.300 -0.128 0.000 2.028 60 I CB -1.850 36.087 38.000 -0.105 0.000 3.376 60 I HN 0.529 nan 8.210 nan 0.000 0.177 61 D N 1.434 121.794 120.400 -0.067 0.000 2.350 61 D HA 0.121 4.761 4.640 0.000 0.000 0.213 61 D C 0.584 176.886 176.300 0.003 0.000 1.031 61 D CA 0.879 54.867 54.000 -0.020 0.000 0.861 61 D CB 0.301 41.094 40.800 -0.012 0.000 0.926 61 D HN 0.614 nan 8.370 nan 0.000 0.520 79 L N 3.216 124.445 121.223 0.010 0.000 2.358 79 L HA 0.724 5.064 4.340 0.000 0.000 0.268 79 L C 0.130 176.988 176.870 -0.021 0.000 1.032 79 L CA -0.216 54.624 54.840 -0.000 0.000 0.805 79 L CB 1.554 43.609 42.059 -0.006 0.000 1.253 79 L HN 0.806 nan 8.230 nan 0.000 0.452 80 Q N 2.199 121.980 119.800 -0.033 0.000 2.266 80 Q HA 0.749 5.089 4.340 0.000 0.000 0.261 80 Q C -0.989 174.942 176.000 -0.115 0.000 0.985 80 Q CA -0.600 55.144 55.803 -0.099 0.000 0.873 80 Q CB 1.879 30.550 28.738 -0.111 0.000 1.306 80 Q HN 0.600 nan 8.270 nan 0.000 0.447 81 I N -2.151 118.275 120.570 -0.241 0.000 3.600 81 I HA 0.703 4.873 4.170 0.000 0.000 0.302 81 I C -1.397 174.471 176.117 -0.415 0.000 1.175 81 I CA -1.345 59.870 61.300 -0.140 0.000 1.059 81 I CB 1.752 39.717 38.000 -0.059 0.000 1.359 81 I HN 0.657 nan 8.210 nan 0.000 0.468 82 F N 0.884 120.906 119.950 0.119 0.000 2.670 82 F HA 0.273 4.800 4.527 0.000 0.000 0.332 82 F C -0.254 175.640 175.800 0.156 0.000 1.179 82 F CA -0.596 57.501 58.000 0.162 0.000 1.076 82 F CB 1.135 40.183 39.000 0.080 0.000 1.322 82 F HN 0.452 nan 8.300 nan 0.000 0.515 83 N N 3.880 122.838 118.700 0.430 0.000 2.414 83 N HA -0.054 4.686 4.740 0.000 0.000 0.268 83 N C 1.061 176.697 175.510 0.210 0.000 1.286 83 N CA 0.518 53.734 53.050 0.276 0.000 0.896 83 N CB 0.947 39.666 38.487 0.388 0.000 1.093 83 N HN 0.854 nan 8.380 nan 0.000 0.480 84 K N 3.992 124.469 120.400 0.129 0.000 2.097 84 K HA -0.113 4.207 4.320 0.000 0.000 0.205 84 K C 1.321 177.965 176.600 0.073 0.000 1.050 84 K CA 1.028 57.370 56.287 0.092 0.000 0.938 84 K CB 0.161 32.692 32.500 0.051 0.000 0.718 84 K HN 0.616 nan 8.250 nan 0.000 0.442 85 R N -0.527 120.018 120.500 0.075 0.000 2.310 85 R HA 0.034 4.374 4.340 0.000 0.000 0.202 85 R C 1.478 177.821 176.300 0.071 0.000 0.933 85 R CA 1.218 57.353 56.100 0.060 0.000 1.054 85 R CB 0.165 30.495 30.300 0.051 0.000 0.985 85 R HN 0.165 nan 8.270 nan 0.000 0.489 86 T N -1.745 112.872 114.554 0.104 0.000 2.992 86 T HA -0.058 4.293 4.350 0.000 0.000 0.255 86 T C 0.536 175.313 174.700 0.127 0.000 0.938 86 T CA 0.221 62.389 62.100 0.114 0.000 0.895 86 T CB 0.085 69.045 68.868 0.153 0.000 1.221 86 T HN 0.409 nan 8.240 nan 0.000 0.512 87 Q N 0.915 120.814 119.800 0.165 0.000 2.451 87 Q HA -0.208 4.132 4.340 0.000 0.000 0.305 87 Q C -0.773 175.407 176.000 0.299 0.000 1.345 87 Q CA 0.945 56.865 55.803 0.194 0.000 0.854 87 Q CB -2.493 26.260 28.738 0.024 0.000 1.162 87 Q HN 0.772 nan 8.270 nan 0.000 0.440 88 E N 1.185 121.573 120.200 0.314 0.000 2.322 88 E HA 0.298 4.648 4.350 0.000 0.000 0.257 88 E C -0.174 176.371 176.600 -0.091 0.000 1.155 88 E CA -0.652 55.788 56.400 0.067 0.000 0.936 88 E CB 0.705 30.336 29.700 -0.115 0.000 1.130 88 E HN 0.434 nan 8.360 nan 0.000 0.465 89 K N 1.514 121.659 120.400 -0.425 0.000 2.248 89 K HA 0.371 4.691 4.320 0.000 0.000 0.281 89 K C -1.125 175.015 176.600 -0.767 0.000 1.054 89 K CA -0.043 55.966 56.287 -0.463 0.000 0.903 89 K CB 0.412 32.758 32.500 -0.258 0.000 1.077 89 K HN 0.290 nan 8.250 nan 0.000 0.474 90 F N 0.809 120.605 119.950 -0.257 0.000 2.645 90 F HA 0.581 5.108 4.527 0.000 0.000 0.310 90 F C -0.589 175.106 175.800 -0.176 0.000 1.102 90 F CA -1.069 56.829 58.000 -0.169 0.000 0.952 90 F CB 2.506 41.423 39.000 -0.139 0.000 1.326 90 F HN 0.719 nan 8.300 nan 0.000 0.456 91 A N 1.560 124.462 122.820 0.136 0.000 2.423 91 A HA 0.906 5.226 4.320 0.000 0.000 0.304 91 A C -2.155 175.453 177.584 0.041 0.000 1.104 91 A CA -0.666 51.399 52.037 0.046 0.000 0.757 91 A CB 1.909 20.934 19.000 0.042 0.000 1.313 91 A HN 0.708 nan 8.150 nan 0.000 0.423 92 L N 1.019 122.252 121.223 0.016 0.000 2.563 92 L HA 0.497 4.837 4.340 0.000 0.000 0.259 92 L C -0.517 176.361 176.870 0.013 0.000 1.034 92 L CA -0.201 54.641 54.840 0.004 0.000 0.899 92 L CB 1.032 43.077 42.059 -0.025 0.000 1.159 92 L HN 0.723 nan 8.230 nan 0.000 0.456 93 K N 4.208 124.623 120.400 0.025 0.000 2.185 93 K HA 0.738 5.058 4.320 0.000 0.000 0.271 93 K C -0.946 175.669 176.600 0.025 0.000 1.013 93 K CA -0.022 56.283 56.287 0.031 0.000 0.943 93 K CB 0.872 33.401 32.500 0.048 0.000 0.998 93 K HN 0.636 nan 8.250 nan 0.000 0.468 94 M N 4.972 124.588 119.600 0.026 0.000 2.253 94 M HA 0.389 4.869 4.480 0.000 0.000 0.314 94 M C -1.343 174.972 176.300 0.024 0.000 1.019 94 M CA -1.115 54.201 55.300 0.027 0.000 0.932 94 M CB 1.505 34.126 32.600 0.035 0.000 1.606 94 M HN 0.262 nan 8.290 nan 0.000 0.430 95 L N 2.255 123.490 121.223 0.020 0.000 2.323 95 L HA 0.465 4.805 4.340 0.000 0.000 0.265 95 L C -0.147 176.728 176.870 0.009 0.000 1.012 95 L CA -0.650 54.195 54.840 0.009 0.000 0.820 95 L CB 2.034 44.096 42.059 0.003 0.000 1.334 95 L HN 0.728 nan 8.230 nan 0.000 0.427 96 Q N 0.206 120.006 119.800 0.001 0.000 2.300 96 Q HA 0.142 4.482 4.340 0.000 0.000 0.262 96 Q C -0.217 175.782 176.000 -0.001 0.000 1.109 96 Q CA -0.319 55.484 55.803 0.001 0.000 0.905 96 Q CB 0.467 29.201 28.738 -0.006 0.000 1.280 96 Q HN 0.391 nan 8.270 nan 0.000 0.426 97 D N 3.153 123.556 120.400 0.004 0.000 2.586 97 D HA 0.020 4.660 4.640 0.000 0.000 0.234 97 D C -0.583 175.715 176.300 -0.004 0.000 1.132 97 D CA 0.500 54.500 54.000 0.000 0.000 0.860 97 D CB 0.437 41.239 40.800 0.003 0.000 1.159 97 D HN 0.826 nan 8.370 nan 0.000 0.490 98 C N 1.650 120.947 119.300 -0.006 0.000 3.045 98 C HA 0.230 4.690 4.460 0.000 0.000 0.338 98 C C -2.211 172.777 174.990 -0.003 0.000 1.267 98 C CA -1.165 57.850 59.018 -0.005 0.000 1.177 98 C CB 0.678 28.415 27.740 -0.005 0.000 1.380 98 C HN 0.296 nan 8.230 nan 0.000 0.469 99 P HA -0.126 nan 4.420 nan 0.000 0.220 99 P C 1.205 178.510 177.300 0.009 0.000 1.144 99 P CA 2.127 65.229 63.100 0.003 0.000 0.800 99 P CB 0.165 31.868 31.700 0.005 0.000 0.772 100 K N -0.780 119.623 120.400 0.005 0.000 2.352 100 K HA 0.239 4.559 4.320 0.000 0.000 0.194 100 K C 1.518 178.115 176.600 -0.006 0.000 1.038 100 K CA 0.757 57.047 56.287 0.004 0.000 1.023 100 K CB -0.371 32.129 32.500 0.000 0.000 0.840 100 K HN -0.090 nan 8.250 nan 0.000 0.519 101 A N 0.358 123.174 122.820 -0.007 0.000 2.348 101 A HA 0.252 4.572 4.320 0.000 0.000 0.224 101 A C 1.768 179.357 177.584 0.009 0.000 1.227 101 A CA -0.184 51.850 52.037 -0.005 0.000 0.885 101 A CB -0.178 18.814 19.000 -0.013 0.000 0.933 101 A HN 0.276 nan 8.150 nan 0.000 0.506 102 R N -0.606 119.899 120.500 0.009 0.000 2.250 102 R HA 0.169 4.509 4.340 0.000 0.000 0.194 102 R C 1.737 178.052 176.300 0.025 0.000 0.927 102 R CA 0.067 56.169 56.100 0.004 0.000 1.052 102 R CB 0.015 30.309 30.300 -0.010 0.000 1.055 102 R HN 0.381 nan 8.270 nan 0.000 0.537 103 R N 0.574 121.096 120.500 0.037 0.000 2.119 103 R HA -0.103 4.237 4.340 0.000 0.000 0.222 103 R C 1.940 178.300 176.300 0.099 0.000 1.088 103 R CA 1.609 57.745 56.100 0.060 0.000 0.984 103 R CB 0.033 30.363 30.300 0.051 0.000 0.884 103 R HN 0.340 nan 8.270 nan 0.000 0.447 104 E N 1.239 121.497 120.200 0.096 0.000 2.112 104 E HA -0.118 4.232 4.350 0.000 0.000 0.190 104 E C 1.899 178.612 176.600 0.189 0.000 0.979 104 E CA 1.269 57.761 56.400 0.153 0.000 0.814 104 E CB -0.486 29.282 29.700 0.114 0.000 0.762 104 E HN 0.182 nan 8.360 nan 0.000 0.460 105 V N -0.197 119.786 119.914 0.115 0.000 2.626 105 V HA -0.180 3.940 4.120 0.000 0.000 0.252 105 V C 2.347 178.516 176.094 0.125 0.000 1.067 105 V CA 2.023 64.373 62.300 0.083 0.000 1.081 105 V CB -0.609 31.220 31.823 0.010 0.000 0.686 105 V HN 0.421 nan 8.190 nan 0.000 0.468 106 E N 0.730 121.012 120.200 0.136 0.000 2.158 106 E HA -0.119 4.231 4.350 0.000 0.000 0.191 106 E C 2.075 178.869 176.600 0.323 0.000 0.982 106 E CA 1.268 57.792 56.400 0.206 0.000 0.823 106 E CB -0.106 29.670 29.700 0.127 0.000 0.766 106 E HN 0.689 nan 8.360 nan 0.000 0.468 107 L N 0.130 121.518 121.223 0.275 0.000 2.005 107 L HA -0.149 4.191 4.340 0.000 0.000 0.207 107 L C 2.876 179.965 176.870 0.363 0.000 1.072 107 L CA 1.760 56.792 54.840 0.319 0.000 0.744 107 L CB -0.850 41.413 42.059 0.339 0.000 0.895 107 L HN 0.322 nan 8.230 nan 0.000 0.433 108 H N -1.180 117.960 119.070 0.118 0.000 2.319 108 H HA -0.308 4.249 4.556 0.000 0.000 0.299 108 H C 2.166 177.370 175.328 -0.206 0.000 1.092 108 H CA 2.075 57.812 56.048 -0.518 0.000 1.302 108 H CB -0.127 29.153 29.762 -0.803 0.000 1.373 108 H HN 0.422 nan 8.280 nan 0.000 0.497 109 W N 2.838 124.119 121.300 -0.033 0.000 2.315 109 W HA -0.288 4.372 4.660 0.000 0.000 0.323 109 W C 2.685 179.232 176.519 0.047 0.000 1.233 109 W CA 2.401 59.713 57.345 -0.056 0.000 1.267 109 W CB -0.383 29.040 29.460 -0.062 0.000 1.160 109 W HN 0.247 nan 8.180 nan 0.000 0.474 110 R N 0.644 121.077 120.500 -0.110 0.000 2.355 110 R HA -0.023 4.317 4.340 0.000 0.000 0.219 110 R C 1.407 177.624 176.300 -0.138 0.000 1.107 110 R CA 1.458 57.333 56.100 -0.374 0.000 1.021 110 R CB -0.876 29.401 30.300 -0.038 0.000 0.852 110 R HN 0.239 nan 8.270 nan 0.000 0.475 111 A N 0.114 122.943 122.820 0.014 0.000 2.431 111 A HA 0.192 4.512 4.320 0.000 0.000 0.239 111 A C 1.656 179.285 177.584 0.075 0.000 1.230 111 A CA -0.164 51.990 52.037 0.196 0.000 0.928 111 A CB 0.340 19.567 19.000 0.379 0.000 1.006 111 A HN 0.285 nan 8.150 nan 0.000 0.520 112 S N -0.059 115.610 115.700 -0.051 0.000 2.537 112 S HA -0.166 4.304 4.470 0.000 0.000 0.240 112 S C 1.890 176.432 174.600 -0.096 0.000 0.981 112 S CA 1.365 59.531 58.200 -0.057 0.000 0.948 112 S CB -0.276 62.857 63.200 -0.111 0.000 0.759 112 S HN 0.717 nan 8.310 nan 0.000 0.531 113 Q N 0.250 119.979 119.800 -0.118 0.000 1.948 113 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 113 Q C 1.229 177.070 176.000 -0.264 0.000 0.992 113 Q CA 1.204 56.922 55.803 -0.142 0.000 0.849 113 Q CB -0.313 28.406 28.738 -0.031 0.000 0.918 113 Q HN 0.529 nan 8.270 nan 0.000 0.421 114 C N 2.420 121.389 119.300 -0.551 0.000 2.409 114 C HA -0.038 4.422 4.460 0.000 0.000 0.398 114 C C -1.291 173.548 174.990 -0.253 0.000 1.507 114 C CA -1.257 57.428 59.018 -0.555 0.000 1.460 114 C CB 0.092 27.407 27.740 -0.709 0.000 2.472 114 C HN 0.424 nan 8.230 nan 0.000 0.614 115 P HA -0.123 nan 4.420 nan 0.000 0.221 115 P C 1.071 178.212 177.300 -0.265 0.000 1.145 115 P CA 1.519 64.468 63.100 -0.251 0.000 0.795 115 P CB -0.190 31.314 31.700 -0.326 0.000 0.775 116 H N -1.462 117.544 119.070 -0.106 0.000 2.555 116 H HA 0.092 4.648 4.556 0.000 0.000 0.269 116 H C 0.940 176.231 175.328 -0.063 0.000 0.988 116 H CA 0.535 56.533 56.048 -0.083 0.000 1.178 116 H CB 0.094 29.803 29.762 -0.089 0.000 1.373 116 H HN 0.171 nan 8.280 nan 0.000 0.588 117 I N 1.681 122.273 120.570 0.037 0.000 2.437 117 I HA 0.098 4.268 4.170 0.000 0.000 0.298 117 I C 0.691 176.849 176.117 0.069 0.000 0.984 117 I CA -0.719 60.627 61.300 0.077 0.000 1.214 117 I CB 2.126 40.198 38.000 0.119 0.000 1.365 117 I HN -0.271 nan 8.210 nan 0.000 0.469 118 V N 5.508 125.489 119.914 0.112 0.000 3.032 118 V HA -0.004 4.116 4.120 0.000 0.000 0.307 118 V C 0.792 176.979 176.094 0.156 0.000 1.097 118 V CA -0.209 62.168 62.300 0.128 0.000 1.191 118 V CB 0.228 32.152 31.823 0.169 0.000 0.964 118 V HN 0.800 nan 8.190 nan 0.000 0.494 119 R N 4.999 125.557 120.500 0.096 0.000 2.246 119 R HA 0.442 4.782 4.340 0.000 0.000 0.332 119 R C -0.390 175.930 176.300 0.033 0.000 0.974 119 R CA -0.685 55.452 56.100 0.060 0.000 0.837 119 R CB 0.912 31.239 30.300 0.045 0.000 1.145 119 R HN 0.801 nan 8.270 nan 0.000 0.467 120 I N 5.893 126.428 120.570 -0.059 0.000 2.441 120 I HA 0.045 4.215 4.170 0.000 0.000 0.287 120 I C 0.543 176.656 176.117 -0.007 0.000 1.049 120 I CA -0.025 61.210 61.300 -0.108 0.000 1.381 120 I CB 1.641 39.473 38.000 -0.279 0.000 1.409 120 I HN 0.725 nan 8.210 nan 0.000 0.523 121 V N 3.149 123.054 119.914 -0.014 0.000 3.085 121 V HA 0.442 4.562 4.120 0.000 0.000 0.245 121 V C 0.081 176.120 176.094 -0.091 0.000 1.114 121 V CA 0.596 62.881 62.300 -0.024 0.000 1.108 121 V CB 0.023 31.823 31.823 -0.038 0.000 0.798 121 V HN 0.800 nan 8.190 nan 0.000 0.471 122 D N -0.068 120.252 120.400 -0.133 0.000 2.861 122 D HA 0.504 5.144 4.640 0.000 0.000 0.216 122 D C -1.301 174.862 176.300 -0.229 0.000 1.323 122 D CA -0.059 53.812 54.000 -0.215 0.000 0.917 122 D CB 2.526 43.202 40.800 -0.207 0.000 1.582 122 D HN 0.099 nan 8.370 nan 0.000 0.576 123 V N 2.904 122.611 119.914 -0.345 0.000 2.427 123 V HA 0.423 4.543 4.120 0.000 0.000 0.286 123 V C -0.793 175.046 176.094 -0.424 0.000 1.034 123 V CA -0.440 61.702 62.300 -0.262 0.000 0.893 123 V CB 0.892 32.578 31.823 -0.228 0.000 0.982 123 V HN 0.393 nan 8.190 nan 0.000 0.452 124 Y N 1.841 122.086 120.300 -0.092 0.000 2.331 124 Y HA 0.364 4.914 4.550 0.000 0.000 0.334 124 Y C 0.490 176.354 175.900 -0.059 0.000 0.960 124 Y CA -0.681 57.373 58.100 -0.076 0.000 1.130 124 Y CB 1.595 40.013 38.460 -0.071 0.000 1.164 124 Y HN 0.510 nan 8.280 nan 0.000 0.458 125 E N 4.578 124.814 120.200 0.059 0.000 1.858 125 E HA 0.080 4.430 4.350 0.000 0.000 0.267 125 E C -0.962 175.681 176.600 0.072 0.000 1.215 125 E CA 0.190 56.616 56.400 0.044 0.000 0.952 125 E CB -0.081 29.620 29.700 0.001 0.000 1.058 125 E HN 0.749 nan 8.360 nan 0.000 0.407 126 N N 3.477 122.222 118.700 0.076 0.000 2.328 126 N HA 0.347 5.087 4.740 0.000 0.000 0.299 126 N C -1.097 174.450 175.510 0.061 0.000 1.179 126 N CA -0.741 52.347 53.050 0.064 0.000 0.793 126 N CB 1.504 40.013 38.487 0.036 0.000 1.366 126 N HN 0.233 nan 8.380 nan 0.000 0.493 127 L N 2.923 124.184 121.223 0.064 0.000 2.301 127 L HA 0.336 4.676 4.340 0.000 0.000 0.278 127 L C -1.420 175.539 176.870 0.149 0.000 1.022 127 L CA -0.458 54.428 54.840 0.077 0.000 0.854 127 L CB 0.176 42.264 42.059 0.049 0.000 1.226 127 L HN 0.461 nan 8.230 nan 0.000 0.429 128 Y N 4.391 124.682 120.300 -0.015 0.000 2.350 128 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 128 Y C 0.437 176.330 175.900 -0.012 0.000 0.961 128 Y CA -1.263 56.827 58.100 -0.017 0.000 1.100 128 Y CB 1.750 40.197 38.460 -0.021 0.000 1.179 128 Y HN 0.654 nan 8.280 nan 0.000 0.454 129 A N 4.172 126.727 122.820 -0.441 0.000 1.938 129 A HA 0.049 4.369 4.320 0.000 0.000 0.256 129 A C 1.407 178.857 177.584 -0.224 0.000 1.315 129 A CA 1.509 53.279 52.037 -0.445 0.000 0.744 129 A CB -1.937 16.604 19.000 -0.764 0.000 1.186 129 A HN 2.422 nan 8.150 nan 0.000 0.294 130 G N 0.786 109.517 108.800 -0.115 0.000 2.361 130 G HA2 -0.219 3.741 3.960 0.000 0.000 0.294 130 G HA3 -0.219 3.741 3.960 0.000 0.000 0.294 130 G C 0.150 175.015 174.900 -0.059 0.000 1.004 130 G CA 1.039 46.097 45.100 -0.070 0.000 0.870 130 G HN 1.654 nan 8.290 nan 0.000 0.510 131 R N -0.487 119.983 120.500 -0.050 0.000 2.515 131 R HA 0.254 4.594 4.340 0.000 0.000 0.278 131 R C -0.062 176.244 176.300 0.009 0.000 1.107 131 R CA -0.831 55.255 56.100 -0.025 0.000 0.945 131 R CB 0.967 31.245 30.300 -0.037 0.000 1.219 131 R HN 0.545 nan 8.270 nan 0.000 0.434 132 K N 0.517 120.923 120.400 0.010 0.000 2.383 132 K HA 0.343 4.663 4.320 0.000 0.000 0.286 132 K C -0.553 176.064 176.600 0.029 0.000 1.051 132 K CA -0.247 56.053 56.287 0.021 0.000 0.974 132 K CB 0.750 33.257 32.500 0.011 0.000 0.968 132 K HN 0.401 nan 8.250 nan 0.000 0.475 133 C N 4.798 124.126 119.300 0.046 0.000 2.364 133 C HA 0.260 4.720 4.460 0.000 0.000 0.324 133 C C -0.678 174.339 174.990 0.045 0.000 1.234 133 C CA -0.959 58.088 59.018 0.049 0.000 1.417 133 C CB 0.540 28.326 27.740 0.077 0.000 2.101 133 C HN 0.847 nan 8.230 nan 0.000 0.466 134 L N 5.774 127.016 121.223 0.031 0.000 2.433 134 L HA 0.369 4.709 4.340 0.000 0.000 0.284 134 L C -0.433 176.459 176.870 0.036 0.000 1.120 134 L CA 0.455 55.310 54.840 0.026 0.000 0.879 134 L CB 0.007 42.070 42.059 0.006 0.000 1.232 134 L HN 0.512 nan 8.230 nan 0.000 0.454 135 L N 6.690 127.952 121.223 0.065 0.000 2.288 135 L HA 0.401 4.741 4.340 0.000 0.000 0.283 135 L C -0.062 176.862 176.870 0.091 0.000 1.072 135 L CA 0.075 54.953 54.840 0.063 0.000 0.862 135 L CB 0.410 42.489 42.059 0.034 0.000 1.245 135 L HN 0.402 nan 8.230 nan 0.000 0.432 136 I N 3.050 123.642 120.570 0.036 0.000 2.428 136 I HA 0.266 4.437 4.170 0.000 0.000 0.289 136 I C -0.142 175.980 176.117 0.008 0.000 1.019 136 I CA -0.477 60.827 61.300 0.006 0.000 1.351 136 I CB 1.182 39.160 38.000 -0.037 0.000 1.412 136 I HN 0.128 nan 8.210 nan 0.000 0.513 137 V N 6.952 126.860 119.914 -0.009 0.000 2.350 137 V HA 0.472 4.592 4.120 0.000 0.000 0.285 137 V C -0.072 176.002 176.094 -0.032 0.000 1.014 137 V CA -0.546 61.733 62.300 -0.035 0.000 0.831 137 V CB 0.899 32.661 31.823 -0.101 0.000 1.000 137 V HN 0.693 nan 8.190 nan 0.000 0.433 138 M N 2.140 121.764 119.600 0.039 0.000 2.664 138 M HA 0.605 5.085 4.480 0.000 0.000 0.314 138 M C 0.022 176.446 176.300 0.206 0.000 1.200 138 M CA -0.656 54.692 55.300 0.081 0.000 0.916 138 M CB 1.060 33.686 32.600 0.043 0.000 1.717 138 M HN 0.668 nan 8.290 nan 0.000 0.470 139 E N 0.668 120.984 120.200 0.194 0.000 2.459 139 E HA 0.067 4.417 4.350 0.000 0.000 0.264 139 E C -1.144 175.502 176.600 0.077 0.000 1.055 139 E CA -0.453 56.040 56.400 0.155 0.000 0.957 139 E CB 0.886 30.637 29.700 0.085 0.000 0.952 139 E HN 0.791 nan 8.360 nan 0.000 0.448 140 C N 5.025 124.322 119.300 -0.005 0.000 2.347 140 C HA 0.406 4.866 4.460 0.000 0.000 0.353 140 C C -0.191 174.797 174.990 -0.004 0.000 1.273 140 C CA -0.610 58.399 59.018 -0.015 0.000 1.861 140 C CB -1.252 26.444 27.740 -0.074 0.000 2.420 140 C HN 0.676 nan 8.230 nan 0.000 0.542 141 L N 6.832 128.069 121.223 0.022 0.000 2.360 141 L HA 0.335 4.675 4.340 0.000 0.000 0.265 141 L C 0.564 177.459 176.870 0.042 0.000 1.066 141 L CA 0.144 55.005 54.840 0.034 0.000 0.929 141 L CB 0.752 42.838 42.059 0.045 0.000 1.306 141 L HN 0.748 nan 8.230 nan 0.000 0.434 142 D N -0.362 120.058 120.400 0.033 0.000 2.340 142 D HA 0.011 4.651 4.640 0.000 0.000 0.220 142 D C 1.783 178.116 176.300 0.055 0.000 1.039 142 D CA 0.326 54.349 54.000 0.038 0.000 0.866 142 D CB 0.243 41.056 40.800 0.023 0.000 0.913 142 D HN 0.404 nan 8.370 nan 0.000 0.523 143 G N 0.607 109.454 108.800 0.079 0.000 2.491 143 G HA2 0.214 4.174 3.960 0.000 0.000 0.218 143 G HA3 0.214 4.174 3.960 0.000 0.000 0.218 143 G C 0.949 175.921 174.900 0.120 0.000 1.180 143 G CA 0.589 45.755 45.100 0.110 0.000 0.774 143 G HN 0.874 nan 8.290 nan 0.000 0.562 144 G N -1.333 107.551 108.800 0.140 0.000 2.465 144 G HA2 0.137 4.097 3.960 0.000 0.000 0.681 144 G HA3 0.137 4.097 3.960 0.000 0.000 0.681 144 G C -0.603 174.395 174.900 0.164 0.000 1.340 144 G CA -0.033 45.147 45.100 0.134 0.000 0.884 144 G HN 0.502 nan 8.290 nan 0.000 0.650 145 E N 0.088 120.371 120.200 0.138 0.000 2.502 145 E HA 0.124 4.474 4.350 0.000 0.000 0.261 145 E C 1.830 178.515 176.600 0.141 0.000 0.974 145 E CA -0.238 56.237 56.400 0.125 0.000 0.936 145 E CB 0.528 30.329 29.700 0.169 0.000 0.926 145 E HN 0.825 nan 8.360 nan 0.000 0.459 146 L N 5.889 127.116 121.223 0.006 0.000 2.051 146 L HA -0.241 4.099 4.340 0.000 0.000 0.214 146 L C 1.393 178.265 176.870 0.002 0.000 1.076 146 L CA 1.978 56.784 54.840 -0.057 0.000 0.758 146 L CB -0.617 41.194 42.059 -0.413 0.000 0.890 146 L HN 0.671 nan 8.230 nan 0.000 0.433 147 F N -0.588 119.458 119.950 0.159 0.000 2.187 147 F HA 0.015 4.543 4.527 0.000 0.000 0.295 147 F C 2.700 178.545 175.800 0.074 0.000 1.091 147 F CA 1.244 59.302 58.000 0.097 0.000 1.308 147 F CB -1.217 37.863 39.000 0.134 0.000 1.030 147 F HN 0.007 nan 8.300 nan 0.000 0.487 148 S N -0.611 115.282 115.700 0.321 0.000 2.507 148 S HA -0.151 4.319 4.470 0.000 0.000 0.235 148 S C 2.033 176.721 174.600 0.147 0.000 0.988 148 S CA 0.701 59.030 58.200 0.215 0.000 0.944 148 S CB -0.210 63.116 63.200 0.210 0.000 0.762 148 S HN 0.186 nan 8.310 nan 0.000 0.526 149 R N 0.691 121.282 120.500 0.151 0.000 2.156 149 R HA 0.301 4.641 4.340 0.000 0.000 0.207 149 R C 1.723 178.063 176.300 0.066 0.000 1.040 149 R CA 0.756 56.910 56.100 0.090 0.000 1.013 149 R CB -0.215 30.137 30.300 0.086 0.000 0.931 149 R HN 0.357 nan 8.270 nan 0.000 0.465 150 I N 0.295 120.933 120.570 0.112 0.000 2.206 150 I HA -0.194 3.976 4.170 0.000 0.000 0.239 150 I C 2.492 178.666 176.117 0.095 0.000 1.078 150 I CA 1.245 62.612 61.300 0.113 0.000 1.367 150 I CB -0.437 37.684 38.000 0.202 0.000 1.078 150 I HN 0.264 nan 8.210 nan 0.000 0.413 151 Q N 1.121 120.968 119.800 0.079 0.000 2.197 151 Q HA -0.257 4.083 4.340 0.000 0.000 0.211 151 Q C -0.164 175.853 176.000 0.029 0.000 0.993 151 Q CA 1.821 57.635 55.803 0.018 0.000 0.883 151 Q CB -0.168 28.557 28.738 -0.021 0.000 0.916 151 Q HN 0.459 nan 8.270 nan 0.000 0.418 152 D N 0.961 121.387 120.400 0.043 0.000 2.494 152 D HA 0.227 4.867 4.640 0.000 0.000 0.217 152 D C -1.001 175.315 176.300 0.027 0.000 1.153 152 D CA 0.142 54.163 54.000 0.034 0.000 0.954 152 D CB 0.502 41.326 40.800 0.039 0.000 1.034 152 D HN 0.114 nan 8.370 nan 0.000 0.518 153 R N 1.064 121.579 120.500 0.025 0.000 2.533 153 R HA 0.507 4.847 4.340 0.000 0.000 0.288 153 R C 0.069 176.377 176.300 0.013 0.000 1.039 153 R CA -0.969 55.142 56.100 0.019 0.000 0.909 153 R CB 2.040 32.358 30.300 0.030 0.000 1.195 153 R HN 0.299 nan 8.270 nan 0.000 0.438 154 G N 1.813 110.618 108.800 0.007 0.000 2.865 154 G HA2 0.191 4.151 3.960 0.000 0.000 0.292 154 G HA3 0.191 4.151 3.960 0.000 0.000 0.292 154 G C -0.228 174.672 174.900 -0.000 0.000 0.800 154 G CA 0.053 45.154 45.100 0.003 0.000 1.838 154 G HN 0.878 nan 8.290 nan 0.000 0.535 155 D N -0.724 119.677 120.400 0.000 0.000 3.068 155 D HA -0.170 4.470 4.640 0.000 0.000 0.218 155 D C 0.906 177.200 176.300 -0.010 0.000 1.145 155 D CA 1.104 55.099 54.000 -0.009 0.000 0.896 155 D CB -0.785 40.006 40.800 -0.014 0.000 1.105 155 D HN 0.644 nan 8.370 nan 0.000 0.423 156 Q N 0.354 120.152 119.800 -0.003 0.000 2.557 156 Q HA 0.257 4.597 4.340 0.000 0.000 0.316 156 Q C -0.805 175.210 176.000 0.024 0.000 1.130 156 Q CA 1.011 56.819 55.803 0.008 0.000 1.065 156 Q CB 0.156 28.898 28.738 0.007 0.000 1.014 156 Q HN 0.343 nan 8.270 nan 0.000 0.397 157 A N 6.188 129.020 122.820 0.019 0.000 2.363 157 A HA 0.506 4.826 4.320 0.000 0.000 0.296 157 A C -1.002 176.599 177.584 0.027 0.000 1.237 157 A CA -0.796 51.241 52.037 -0.000 0.000 0.773 157 A CB 0.235 19.194 19.000 -0.069 0.000 1.153 157 A HN 0.725 nan 8.150 nan 0.000 0.473 158 F N 3.273 123.194 119.950 -0.048 0.000 2.418 158 F HA 0.640 5.167 4.527 0.000 0.000 0.341 158 F C 0.400 176.185 175.800 -0.026 0.000 1.120 158 F CA -0.155 57.830 58.000 -0.025 0.000 1.232 158 F CB 0.680 39.682 39.000 0.003 0.000 1.175 158 F HN 0.530 nan 8.300 nan 0.000 0.569 159 T N 1.481 116.578 114.554 0.904 0.000 2.888 159 T HA 0.236 4.586 4.350 0.000 0.000 0.284 159 T C 0.749 175.757 174.700 0.513 0.000 1.017 159 T CA -0.487 61.818 62.100 0.342 0.000 1.022 159 T CB 1.358 70.325 68.868 0.165 0.000 1.013 159 T HN 0.883 nan 8.240 nan 0.000 0.465 160 E N 1.078 121.425 120.200 0.245 0.000 2.284 160 E HA -0.270 4.080 4.350 0.000 0.000 0.200 160 E C 1.891 178.600 176.600 0.182 0.000 1.008 160 E CA 1.144 57.718 56.400 0.291 0.000 0.829 160 E CB 0.041 29.866 29.700 0.209 0.000 0.744 160 E HN 0.744 nan 8.360 nan 0.000 0.491 161 R N 0.430 120.977 120.500 0.079 0.000 2.062 161 R HA -0.105 4.235 4.340 0.000 0.000 0.226 161 R C 2.162 178.427 176.300 -0.057 0.000 1.125 161 R CA 1.596 57.656 56.100 -0.068 0.000 0.966 161 R CB 0.017 30.277 30.300 -0.065 0.000 0.861 161 R HN 0.184 nan 8.270 nan 0.000 0.433 162 E N 0.485 120.684 120.200 -0.001 0.000 2.058 162 E HA -0.222 4.128 4.350 0.000 0.000 0.194 162 E C 2.041 178.551 176.600 -0.150 0.000 0.997 162 E CA 1.233 57.564 56.400 -0.115 0.000 0.801 162 E CB -0.316 29.250 29.700 -0.223 0.000 0.746 162 E HN 0.463 nan 8.360 nan 0.000 0.450 163 A N 1.361 124.153 122.820 -0.046 0.000 1.917 163 A HA -0.244 4.076 4.320 0.000 0.000 0.219 163 A C 2.395 180.081 177.584 0.170 0.000 1.182 163 A CA 1.938 54.045 52.037 0.116 0.000 0.633 163 A CB -0.659 18.679 19.000 0.562 0.000 0.819 163 A HN 0.167 nan 8.150 nan 0.000 0.448 164 S N -0.637 115.082 115.700 0.032 0.000 2.345 164 S HA -0.156 4.314 4.470 0.000 0.000 0.220 164 S C 1.905 176.465 174.600 -0.068 0.000 1.031 164 S CA 1.511 59.594 58.200 -0.194 0.000 0.996 164 S CB -0.345 62.394 63.200 -0.768 0.000 0.882 164 S HN 0.717 nan 8.310 nan 0.000 0.445 165 E N 0.590 120.733 120.200 -0.094 0.000 2.118 165 E HA -0.151 4.199 4.350 0.000 0.000 0.195 165 E C 2.001 178.595 176.600 -0.009 0.000 0.992 165 E CA 1.079 57.447 56.400 -0.053 0.000 0.804 165 E CB -0.266 29.398 29.700 -0.060 0.000 0.741 165 E HN 0.482 nan 8.360 nan 0.000 0.458 166 I N 0.438 121.001 120.570 -0.011 0.000 2.142 166 I HA -0.266 3.904 4.170 0.000 0.000 0.240 166 I C 2.348 178.478 176.117 0.021 0.000 1.078 166 I CA 0.790 62.086 61.300 -0.006 0.000 1.343 166 I CB -0.094 37.878 38.000 -0.046 0.000 1.046 166 I HN 0.178 nan 8.210 nan 0.000 0.405 167 M N 0.621 120.279 119.600 0.096 0.000 2.149 167 M HA -0.250 4.230 4.480 0.000 0.000 0.261 167 M C 2.166 178.579 176.300 0.188 0.000 1.064 167 M CA 1.736 57.145 55.300 0.182 0.000 1.102 167 M CB -1.030 31.787 32.600 0.361 0.000 1.369 167 M HN 0.101 nan 8.290 nan 0.000 0.408 168 K N -0.810 119.668 120.400 0.130 0.000 2.057 168 K HA -0.091 4.229 4.320 0.000 0.000 0.207 168 K C 2.132 178.719 176.600 -0.021 0.000 1.049 168 K CA 1.799 58.140 56.287 0.090 0.000 0.931 168 K CB -0.157 32.363 32.500 0.033 0.000 0.714 168 K HN 0.152 nan 8.250 nan 0.000 0.440 169 S N 0.523 116.188 115.700 -0.057 0.000 2.344 169 S HA -0.089 4.381 4.470 0.000 0.000 0.217 169 S C 1.845 176.275 174.600 -0.283 0.000 1.033 169 S CA 1.597 59.686 58.200 -0.186 0.000 1.017 169 S CB -0.321 62.867 63.200 -0.019 0.000 0.941 169 S HN 0.320 nan 8.310 nan 0.000 0.430 170 I N 1.266 121.743 120.570 -0.155 0.000 2.151 170 I HA -0.209 3.961 4.170 0.000 0.000 0.243 170 I C 2.562 178.560 176.117 -0.199 0.000 1.080 170 I CA 1.351 62.546 61.300 -0.175 0.000 1.339 170 I CB -0.719 37.198 38.000 -0.139 0.000 1.039 170 I HN 0.401 nan 8.210 nan 0.000 0.409 171 G N -0.315 108.410 108.800 -0.125 0.000 2.432 171 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 171 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 171 G C 1.520 176.347 174.900 -0.121 0.000 1.135 171 G CA 0.684 45.711 45.100 -0.122 0.000 0.767 171 G HN 0.347 nan 8.290 nan 0.000 0.550 172 E N 0.385 120.467 120.200 -0.195 0.000 2.051 172 E HA 0.011 4.361 4.350 0.000 0.000 0.192 172 E C 2.867 179.349 176.600 -0.197 0.000 0.991 172 E CA 1.210 57.453 56.400 -0.261 0.000 0.799 172 E CB -0.269 29.037 29.700 -0.657 0.000 0.748 172 E HN 0.343 nan 8.360 nan 0.000 0.449 173 A N 0.759 123.426 122.820 -0.254 0.000 1.865 173 A HA -0.203 4.117 4.320 0.000 0.000 0.217 173 A C 2.001 179.552 177.584 -0.054 0.000 1.191 173 A CA 1.571 53.556 52.037 -0.087 0.000 0.623 173 A CB -0.653 18.286 19.000 -0.102 0.000 0.826 173 A HN 0.230 nan 8.150 nan 0.000 0.444 174 I N 0.253 120.713 120.570 -0.183 0.000 2.454 174 I HA -0.225 3.945 4.170 0.000 0.000 0.254 174 I C 2.450 178.383 176.117 -0.307 0.000 1.156 174 I CA 1.507 62.619 61.300 -0.313 0.000 1.433 174 I CB -1.534 36.189 38.000 -0.462 0.000 1.082 174 I HN 0.572 nan 8.210 nan 0.000 0.432 175 Q N -0.417 119.302 119.800 -0.135 0.000 2.167 175 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 175 Q C 2.356 178.397 176.000 0.067 0.000 0.970 175 Q CA 1.400 57.187 55.803 -0.027 0.000 0.855 175 Q CB -0.099 28.657 28.738 0.031 0.000 0.911 175 Q HN 0.518 nan 8.270 nan 0.000 0.438 176 Y N 0.565 120.851 120.300 -0.024 0.000 2.114 176 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 176 Y C 1.898 177.827 175.900 0.048 0.000 1.119 176 Y CA 1.489 59.600 58.100 0.018 0.000 1.108 176 Y CB -0.350 38.128 38.460 0.030 0.000 0.995 176 Y HN 0.052 nan 8.280 nan 0.000 0.491 177 L N -0.352 121.002 121.223 0.219 0.000 2.137 177 L HA -0.361 3.979 4.340 0.000 0.000 0.213 177 L C 2.371 179.350 176.870 0.182 0.000 1.085 177 L CA 1.941 56.892 54.840 0.184 0.000 0.760 177 L CB -0.607 41.565 42.059 0.189 0.000 0.893 177 L HN 0.464 nan 8.230 nan 0.000 0.434 178 H N -1.802 117.254 119.070 -0.024 0.000 2.403 178 H HA -0.079 4.477 4.556 0.000 0.000 0.298 178 H C 2.509 177.795 175.328 -0.069 0.000 1.059 178 H CA 1.001 57.030 56.048 -0.032 0.000 1.363 178 H CB 0.210 29.963 29.762 -0.015 0.000 1.410 178 H HN 0.432 nan 8.280 nan 0.000 0.528 179 S N 1.561 117.269 115.700 0.012 0.000 2.419 179 S HA -0.124 4.346 4.470 0.000 0.000 0.233 179 S C 1.775 176.276 174.600 -0.165 0.000 1.016 179 S CA 1.150 59.297 58.200 -0.087 0.000 0.974 179 S CB -0.706 62.413 63.200 -0.136 0.000 0.786 179 S HN 0.570 nan 8.310 nan 0.000 0.492 180 I N -1.954 118.488 120.570 -0.214 0.000 3.884 180 I HA 0.362 4.533 4.170 0.000 0.000 0.330 180 I C -0.719 175.344 176.117 -0.090 0.000 1.451 180 I CA -0.608 60.570 61.300 -0.204 0.000 1.165 180 I CB -0.659 37.154 38.000 -0.311 0.000 1.097 180 I HN -0.063 nan 8.210 nan 0.000 0.404 181 N N 2.439 121.104 118.700 -0.059 0.000 2.708 181 N HA -0.160 4.580 4.740 0.000 0.000 0.255 181 N C -0.789 174.713 175.510 -0.012 0.000 1.046 181 N CA 0.899 53.925 53.050 -0.040 0.000 0.715 181 N CB -1.355 37.114 38.487 -0.029 0.000 0.895 181 N HN 0.586 nan 8.380 nan 0.000 0.545 182 I N 0.004 120.580 120.570 0.009 0.000 2.500 182 I HA 0.428 4.598 4.170 0.000 0.000 0.286 182 I C 0.008 176.166 176.117 0.067 0.000 1.063 182 I CA -0.654 60.681 61.300 0.058 0.000 1.062 182 I CB 1.925 39.998 38.000 0.121 0.000 1.223 182 I HN 0.230 nan 8.210 nan 0.000 0.435 183 A N 4.957 127.793 122.820 0.027 0.000 2.366 183 A HA 0.332 4.653 4.320 0.000 0.000 0.322 183 A C -0.358 177.249 177.584 0.039 0.000 1.397 183 A CA -0.270 51.791 52.037 0.040 0.000 0.984 183 A CB -0.478 18.520 19.000 -0.003 0.000 1.149 183 A HN 0.782 nan 8.150 nan 0.000 0.540 184 H N 1.710 120.743 119.070 -0.061 0.000 3.184 184 H HA 0.135 4.691 4.556 0.000 0.000 0.274 184 H C 1.223 176.526 175.328 -0.042 0.000 0.962 184 H CA 0.730 56.686 56.048 -0.154 0.000 1.441 184 H CB 0.452 30.049 29.762 -0.274 0.000 1.518 184 H HN 0.700 nan 8.280 nan 0.000 0.539 185 R N 2.347 122.796 120.500 -0.084 0.000 2.246 185 R HA 0.019 4.360 4.340 0.000 0.000 0.199 185 R C 0.307 176.565 176.300 -0.071 0.000 0.984 185 R CA 0.613 56.684 56.100 -0.048 0.000 1.015 185 R CB 0.550 30.804 30.300 -0.076 0.000 0.930 185 R HN 0.541 nan 8.270 nan 0.000 0.475 186 D N -0.143 120.244 120.400 -0.021 0.000 2.643 186 D HA 0.083 4.723 4.640 0.000 0.000 0.244 186 D C -0.841 175.600 176.300 0.235 0.000 1.257 186 D CA -0.108 53.896 54.000 0.007 0.000 0.831 186 D CB 0.555 41.382 40.800 0.046 0.000 1.043 186 D HN -0.203 nan 8.370 nan 0.000 0.488 187 V N 2.895 122.961 119.914 0.253 0.000 2.441 187 V HA 0.014 4.134 4.120 0.000 0.000 0.279 187 V C 0.578 176.730 176.094 0.096 0.000 0.990 187 V CA 0.710 63.067 62.300 0.096 0.000 1.116 187 V CB -0.591 31.246 31.823 0.023 0.000 0.977 187 V HN 0.225 nan 8.190 nan 0.000 0.470 188 K N 4.691 125.142 120.400 0.085 0.000 2.575 188 K HA 0.501 4.821 4.320 0.000 0.000 0.279 188 K C -2.976 173.678 176.600 0.090 0.000 0.969 188 K CA -1.694 54.655 56.287 0.104 0.000 0.868 188 K CB 1.920 34.484 32.500 0.106 0.000 1.457 188 K HN 0.038 nan 8.250 nan 0.000 0.426 189 P HA -0.202 nan 4.420 nan 0.000 0.212 189 P C 0.532 177.894 177.300 0.103 0.000 1.178 189 P CA 1.663 64.853 63.100 0.152 0.000 0.915 189 P CB 0.064 32.004 31.700 0.401 0.000 0.788 190 E N -0.618 119.652 120.200 0.117 0.000 2.301 190 E HA -0.202 4.148 4.350 0.000 0.000 0.202 190 E C 0.981 177.633 176.600 0.087 0.000 1.017 190 E CA 1.379 57.838 56.400 0.097 0.000 0.831 190 E CB -1.215 28.534 29.700 0.081 0.000 0.742 190 E HN 0.520 nan 8.360 nan 0.000 0.491 191 N N -0.436 118.315 118.700 0.085 0.000 2.235 191 N HA 0.134 4.874 4.740 0.000 0.000 0.209 191 N C -0.619 174.902 175.510 0.019 0.000 1.122 191 N CA -0.154 52.950 53.050 0.090 0.000 0.845 191 N CB 0.688 39.272 38.487 0.161 0.000 1.004 191 N HN -0.005 nan 8.380 nan 0.000 0.499 192 L N 2.213 123.419 121.223 -0.029 0.000 2.324 192 L HA 0.474 4.814 4.340 0.000 0.000 0.274 192 L C -1.145 175.629 176.870 -0.160 0.000 1.012 192 L CA -0.348 54.416 54.840 -0.128 0.000 0.859 192 L CB 0.910 42.859 42.059 -0.183 0.000 1.224 192 L HN 0.007 nan 8.230 nan 0.000 0.429 193 L N 2.825 123.952 121.223 -0.160 0.000 2.301 193 L HA 0.538 4.878 4.340 0.000 0.000 0.264 193 L C -0.688 176.043 176.870 -0.231 0.000 1.016 193 L CA -0.467 54.294 54.840 -0.132 0.000 0.821 193 L CB 1.944 43.999 42.059 -0.008 0.000 1.346 193 L HN 0.193 nan 8.230 nan 0.000 0.429 194 Y N -1.081 119.215 120.300 -0.007 0.000 2.519 194 Y HA 0.416 4.966 4.550 0.000 0.000 0.324 194 Y C 1.038 176.935 175.900 -0.005 0.000 1.214 194 Y CA -0.362 57.730 58.100 -0.012 0.000 1.260 194 Y CB 1.892 40.340 38.460 -0.020 0.000 1.311 194 Y HN 0.643 nan 8.280 nan 0.000 0.505 195 T N -1.599 113.076 114.554 0.202 0.000 3.252 195 T HA 0.035 4.385 4.350 0.000 0.000 0.233 195 T C 0.557 175.291 174.700 0.057 0.000 0.975 195 T CA 0.083 62.237 62.100 0.090 0.000 1.318 195 T CB -0.173 68.734 68.868 0.064 0.000 1.014 195 T HN 0.397 nan 8.240 nan 0.000 0.418 196 S N 0.748 116.473 115.700 0.042 0.000 2.681 196 S HA 0.299 4.770 4.470 0.000 0.000 0.270 196 S C 1.348 175.956 174.600 0.013 0.000 1.209 196 S CA -0.710 57.500 58.200 0.017 0.000 0.988 196 S CB 1.006 64.205 63.200 -0.003 0.000 1.006 196 S HN 0.448 nan 8.310 nan 0.000 0.558 197 K N 1.781 122.178 120.400 -0.004 0.000 2.141 197 K HA 0.051 4.371 4.320 0.000 0.000 0.202 197 K C 0.823 177.391 176.600 -0.054 0.000 1.045 197 K CA 0.492 56.767 56.287 -0.020 0.000 0.971 197 K CB -0.927 31.570 32.500 -0.005 0.000 0.795 197 K HN 0.680 nan 8.250 nan 0.000 0.459 198 R N 1.934 122.409 120.500 -0.042 0.000 2.944 198 R HA 0.177 4.517 4.340 0.000 0.000 0.279 198 R C -2.034 174.222 176.300 -0.073 0.000 1.048 198 R CA -1.146 54.924 56.100 -0.051 0.000 1.196 198 R CB -1.219 29.061 30.300 -0.035 0.000 1.134 198 R HN -0.051 nan 8.270 nan 0.000 0.525 199 P HA -0.025 nan 4.420 nan 0.000 0.272 199 P C -0.416 176.842 177.300 -0.069 0.000 1.248 199 P CA 0.169 63.218 63.100 -0.086 0.000 0.799 199 P CB 0.228 31.889 31.700 -0.066 0.000 0.997 200 N N -2.714 115.945 118.700 -0.067 0.000 2.936 200 N HA -0.201 4.539 4.740 0.000 0.000 0.236 200 N C -0.191 175.301 175.510 -0.030 0.000 0.930 200 N CA 1.017 54.042 53.050 -0.042 0.000 0.966 200 N CB -1.903 36.565 38.487 -0.032 0.000 1.090 200 N HN 0.542 nan 8.380 nan 0.000 0.592 201 A N 0.249 123.037 122.820 -0.053 0.000 2.547 201 A HA 0.397 4.717 4.320 0.000 0.000 0.233 201 A C 0.601 178.246 177.584 0.103 0.000 1.067 201 A CA 0.498 52.534 52.037 -0.001 0.000 0.763 201 A CB 0.180 19.135 19.000 -0.075 0.000 1.007 201 A HN 0.377 nan 8.150 nan 0.000 0.506 202 I N 0.420 121.094 120.570 0.173 0.000 2.648 202 I HA 0.334 4.504 4.170 0.000 0.000 0.304 202 I C -0.642 175.598 176.117 0.205 0.000 1.009 202 I CA -0.735 60.666 61.300 0.167 0.000 1.114 202 I CB 1.817 39.836 38.000 0.031 0.000 1.293 202 I HN 0.573 nan 8.210 nan 0.000 0.449 203 L N 6.456 127.720 121.223 0.069 0.000 2.295 203 L HA 0.466 4.806 4.340 0.000 0.000 0.285 203 L C -0.906 175.909 176.870 -0.092 0.000 1.035 203 L CA 0.082 54.777 54.840 -0.242 0.000 0.806 203 L CB 0.541 42.382 42.059 -0.363 0.000 1.214 203 L HN 0.502 nan 8.230 nan 0.000 0.426 204 K N 5.607 125.928 120.400 -0.133 0.000 2.502 204 K HA 0.538 4.858 4.320 0.000 0.000 0.257 204 K C -1.212 175.348 176.600 -0.066 0.000 0.938 204 K CA -0.948 55.310 56.287 -0.047 0.000 0.819 204 K CB 2.128 34.624 32.500 -0.007 0.000 1.333 204 K HN 0.596 nan 8.250 nan 0.000 0.434 205 L N -0.542 120.651 121.223 -0.050 0.000 2.421 205 L HA 0.669 5.009 4.340 0.000 0.000 0.263 205 L C -0.119 176.799 176.870 0.080 0.000 1.122 205 L CA -0.091 54.711 54.840 -0.062 0.000 0.804 205 L CB 1.771 43.686 42.059 -0.239 0.000 1.150 205 L HN 0.873 nan 8.230 nan 0.000 0.457 206 T N -1.134 113.508 114.554 0.146 0.000 2.804 206 T HA 0.376 4.726 4.350 0.000 0.000 0.290 206 T C -0.570 174.375 174.700 0.409 0.000 1.099 206 T CA 0.054 62.314 62.100 0.266 0.000 1.011 206 T CB 1.262 70.243 68.868 0.190 0.000 1.291 206 T HN 1.023 nan 8.240 nan 0.000 0.523 207 D N 0.490 121.139 120.400 0.416 0.000 3.026 207 D HA -0.136 4.505 4.640 0.000 0.000 0.248 207 D C -1.194 175.340 176.300 0.390 0.000 1.100 207 D CA 0.226 54.444 54.000 0.363 0.000 0.855 207 D CB -1.466 39.483 40.800 0.248 0.000 1.011 207 D HN 0.395 nan 8.370 nan 0.000 0.423 208 F N 0.507 120.490 119.950 0.055 0.000 2.652 208 F HA 0.467 4.994 4.527 0.000 0.000 0.352 208 F C 1.833 177.607 175.800 -0.043 0.000 1.259 208 F CA 0.108 58.081 58.000 -0.046 0.000 1.249 208 F CB 0.657 39.676 39.000 0.032 0.000 1.628 208 F HN 0.250 nan 8.300 nan 0.000 0.654 209 G N -0.193 108.618 108.800 0.018 0.000 2.850 209 G HA2 0.004 3.964 3.960 0.000 0.000 0.211 209 G HA3 0.004 3.964 3.960 0.000 0.000 0.211 209 G C 0.936 175.576 174.900 -0.433 0.000 1.124 209 G CA 0.201 45.182 45.100 -0.197 0.000 0.769 209 G HN 0.444 nan 8.290 nan 0.000 0.535 210 F N 0.970 120.847 119.950 -0.121 0.000 2.752 210 F HA 0.505 5.032 4.527 0.000 0.000 0.310 210 F C 1.653 177.377 175.800 -0.126 0.000 1.097 210 F CA -0.679 57.246 58.000 -0.125 0.000 1.238 210 F CB 0.487 39.400 39.000 -0.146 0.000 1.061 210 F HN 0.068 nan 8.300 nan 0.000 0.591 211 A N 2.402 125.204 122.820 -0.031 0.000 2.591 211 A HA 0.198 4.518 4.320 0.000 0.000 0.244 211 A C 0.331 177.946 177.584 0.053 0.000 1.031 211 A CA 0.571 52.581 52.037 -0.046 0.000 0.767 211 A CB -0.379 18.590 19.000 -0.052 0.000 0.942 211 A HN 0.447 nan 8.150 nan 0.000 0.514 212 K N 2.422 122.851 120.400 0.050 0.000 2.482 212 K HA 0.472 4.792 4.320 0.000 0.000 0.257 212 K C -0.850 175.779 176.600 0.048 0.000 0.969 212 K CA -0.680 55.643 56.287 0.059 0.000 0.842 212 K CB 1.314 33.847 32.500 0.056 0.000 1.359 212 K HN 0.667 nan 8.250 nan 0.000 0.441 213 E N 1.306 121.534 120.200 0.046 0.000 2.316 213 E HA 0.185 4.535 4.350 0.000 0.000 0.275 213 E C -0.939 175.667 176.600 0.011 0.000 1.029 213 E CA -0.421 55.998 56.400 0.032 0.000 0.871 213 E CB 1.201 30.924 29.700 0.038 0.000 1.022 213 E HN 0.487 nan 8.360 nan 0.000 0.418 214 T N 1.514 116.061 114.554 -0.011 0.000 3.038 214 T HA 0.136 4.486 4.350 0.000 0.000 0.344 214 T C 0.624 175.309 174.700 -0.025 0.000 1.054 214 T CA -0.687 61.399 62.100 -0.023 0.000 1.092 214 T CB 1.123 69.960 68.868 -0.052 0.000 1.031 214 T HN 0.645 nan 8.240 nan 0.000 0.482 215 T N -0.679 113.874 114.554 -0.002 0.000 3.023 215 T HA 0.136 4.486 4.350 0.000 0.000 0.249 215 T C 1.811 176.520 174.700 0.015 0.000 1.050 215 T CA 0.852 62.954 62.100 0.004 0.000 1.088 215 T CB 0.257 69.132 68.868 0.012 0.000 0.946 215 T HN 0.320 nan 8.240 nan 0.000 0.480 216 S N -0.367 115.356 115.700 0.038 0.000 2.440 216 S HA 0.314 4.784 4.470 0.000 0.000 0.194 216 S C 0.369 175.029 174.600 0.100 0.000 0.952 216 S CA 0.150 58.397 58.200 0.077 0.000 0.898 216 S CB -0.097 63.163 63.200 0.099 0.000 0.875 216 S HN 0.811 nan 8.310 nan 0.000 0.581 217 H N -0.245 118.823 119.070 -0.004 0.000 2.990 217 H HA 0.620 5.176 4.556 0.000 0.000 0.343 217 H C -1.589 173.743 175.328 0.008 0.000 1.270 217 H CA -0.593 55.457 56.048 0.004 0.000 1.118 217 H CB 1.209 30.974 29.762 0.005 0.000 1.861 217 H HN 0.520 nan 8.280 nan 0.000 0.544 218 N N -0.059 118.280 118.700 -0.602 0.000 3.046 218 N HA 0.439 5.179 4.740 0.000 0.000 0.243 218 N C -1.852 173.488 175.510 -0.283 0.000 1.452 218 N CA -0.583 52.294 53.050 -0.289 0.000 0.882 218 N CB 1.693 40.053 38.487 -0.212 0.000 1.425 218 N HN 0.647 nan 8.380 nan 0.000 0.517 219 S N -0.658 114.987 115.700 -0.092 0.000 2.566 219 S HA 0.869 5.339 4.470 0.000 0.000 0.273 219 S C -1.543 173.067 174.600 0.017 0.000 1.157 219 S CA -0.616 57.589 58.200 0.008 0.000 0.938 219 S CB 0.581 63.803 63.200 0.037 0.000 1.087 219 S HN 0.595 nan 8.310 nan 0.000 0.474 220 L N 1.321 122.566 121.223 0.037 0.000 2.947 220 L HA 0.988 5.328 4.340 0.000 0.000 0.272 220 L C 0.360 177.260 176.870 0.051 0.000 1.071 220 L CA 0.167 55.033 54.840 0.043 0.000 0.987 220 L CB 0.829 42.910 42.059 0.036 0.000 1.577 220 L HN 1.200 nan 8.230 nan 0.000 0.373 221 T N -2.334 112.249 114.554 0.049 0.000 2.647 221 T HA 0.870 5.220 4.350 0.000 0.000 0.302 221 T C -0.709 174.021 174.700 0.051 0.000 1.389 221 T CA 0.205 62.337 62.100 0.052 0.000 1.037 221 T CB 0.857 69.759 68.868 0.057 0.000 1.755 221 T HN 1.037 nan 8.240 nan 0.000 0.467 222 T N 0.512 115.099 114.554 0.055 0.000 2.821 222 T HA 0.797 5.147 4.350 0.000 0.000 0.306 222 T C -1.903 172.834 174.700 0.063 0.000 1.313 222 T CA -0.282 61.852 62.100 0.057 0.000 1.012 222 T CB 1.030 69.933 68.868 0.059 0.000 1.298 222 T HN 0.548 nan 8.240 nan 0.000 0.502 223 P HA 0.370 nan 4.420 nan 0.000 0.238 223 P C -0.520 176.822 177.300 0.069 0.000 1.153 223 P CA 0.233 63.367 63.100 0.057 0.000 0.900 223 P CB 0.376 32.105 31.700 0.049 0.000 1.009 224 C N 0.672 120.030 119.300 0.097 0.000 2.716 224 C HA 0.406 4.866 4.460 0.000 0.000 0.366 224 C C 0.074 175.206 174.990 0.236 0.000 1.073 224 C CA -1.508 57.594 59.018 0.141 0.000 1.260 224 C CB -0.018 27.792 27.740 0.115 0.000 1.755 224 C HN 0.427 nan 8.230 nan 0.000 0.475 225 Y N 1.352 121.676 120.300 0.041 0.000 2.279 225 Y HA 0.434 4.984 4.550 0.000 0.000 0.350 225 Y C 1.195 177.127 175.900 0.054 0.000 1.288 225 Y CA 0.617 58.750 58.100 0.055 0.000 1.547 225 Y CB 0.545 39.044 38.460 0.067 0.000 1.381 225 Y HN 0.708 nan 8.280 nan 0.000 0.630 226 T N -0.725 113.596 114.554 -0.388 0.000 3.480 226 T HA 0.342 4.692 4.350 0.000 0.000 0.229 226 T C -0.925 173.422 174.700 -0.587 0.000 0.944 226 T CA 0.747 62.648 62.100 -0.333 0.000 1.388 226 T CB -0.534 68.273 68.868 -0.102 0.000 1.180 226 T HN 0.694 nan 8.240 nan 0.000 0.414 227 P HA 0.639 nan 4.420 nan 0.000 0.315 227 P C -0.880 175.903 177.300 -0.862 0.000 1.452 227 P CA -0.167 62.572 63.100 -0.601 0.000 1.277 227 P CB 0.115 31.517 31.700 -0.497 0.000 1.615 228 Y N -3.879 116.166 120.300 -0.426 0.000 2.953 228 Y HA 0.580 5.131 4.550 0.000 0.000 0.321 228 Y C -0.288 175.884 175.900 0.452 0.000 1.514 228 Y CA -1.033 57.042 58.100 -0.042 0.000 1.091 228 Y CB 0.411 38.861 38.460 -0.017 0.000 1.700 228 Y HN 0.038 nan 8.280 nan 0.000 0.436 229 Y N -0.175 120.475 120.300 0.583 0.000 2.462 229 Y HA 0.821 5.371 4.550 0.000 0.000 0.346 229 Y C -1.303 174.738 175.900 0.235 0.000 0.976 229 Y CA -1.231 57.162 58.100 0.488 0.000 1.044 229 Y CB 1.228 39.860 38.460 0.287 0.000 1.230 229 Y HN 0.639 nan 8.280 nan 0.000 0.455 230 V N 1.829 121.822 119.914 0.131 0.000 2.975 230 V HA 0.928 5.048 4.120 0.000 0.000 0.318 230 V C 0.118 176.145 176.094 -0.112 0.000 1.077 230 V CA -0.306 61.949 62.300 -0.075 0.000 1.000 230 V CB 1.699 33.496 31.823 -0.042 0.000 1.066 230 V HN 2.048 nan 8.190 nan 0.000 0.452 231 A N 5.734 128.422 122.820 -0.219 0.000 2.410 231 A HA 0.957 5.277 4.320 0.000 0.000 0.289 231 A C -2.735 174.768 177.584 -0.135 0.000 1.200 231 A CA -0.815 51.140 52.037 -0.136 0.000 0.751 231 A CB 0.861 19.789 19.000 -0.119 0.000 1.161 231 A HN 0.770 nan 8.150 nan 0.000 0.459 232 P HA 1.002 nan 4.420 nan 0.000 0.345 232 P C -0.879 176.400 177.300 -0.035 0.000 1.403 232 P CA -0.043 63.021 63.100 -0.060 0.000 1.348 232 P CB 2.157 33.827 31.700 -0.050 0.000 2.287 233 E N -1.140 119.039 120.200 -0.036 0.000 2.421 233 E HA 0.641 4.991 4.350 0.000 0.000 0.276 233 E C -1.335 175.239 176.600 -0.042 0.000 1.154 233 E CA -0.190 56.192 56.400 -0.030 0.000 0.883 233 E CB 0.227 nan 29.700 nan 0.000 1.429 233 E HN 0.668 nan 8.360 nan 0.000 0.436 234 V N -1.461 118.425 119.914 -0.047 0.000 3.352 234 V HA 1.008 5.129 4.120 0.000 0.000 0.299 234 V C 0.690 176.744 176.094 -0.066 0.000 1.228 234 V CA -0.163 62.101 62.300 -0.059 0.000 1.017 234 V CB 1.267 nan 31.823 nan 0.000 1.237 234 V HN 2.203 nan 8.190 nan 0.000 0.472 235 L N 0.732 121.902 121.223 -0.087 0.000 2.462 235 L HA 0.794 5.134 4.340 0.000 0.000 0.255 235 L C 0.773 177.547 176.870 -0.160 0.000 1.076 235 L CA 0.188 54.947 54.840 -0.135 0.000 0.920 235 L CB 0.201 nan 42.059 nan 0.000 1.214 235 L HN 2.629 nan 8.230 nan 0.000 0.472 236 G N 0.739 109.422 108.800 -0.196 0.000 2.207 236 G HA2 0.160 4.120 3.960 0.000 0.000 0.216 236 G HA3 0.160 4.120 3.960 0.000 0.000 0.216 236 G C -1.117 173.714 174.900 -0.116 0.000 1.053 236 G CA 0.596 45.511 45.100 -0.308 0.000 0.764 236 G HN 1.250 nan 8.290 nan 0.000 0.495 237 P HA 0.367 nan 4.420 nan 0.000 0.193 237 P C 1.424 178.740 177.300 0.027 0.000 1.120 237 P CA 1.596 64.692 63.100 -0.005 0.000 0.880 237 P CB 0.335 32.029 31.700 -0.010 0.000 0.728 238 E N -0.971 119.255 120.200 0.044 0.000 2.306 238 E HA 0.066 4.416 4.350 0.000 0.000 0.201 238 E C 1.828 178.446 176.600 0.030 0.000 0.874 238 E CA 0.754 57.173 56.400 0.031 0.000 0.972 238 E CB -0.108 29.626 29.700 0.058 0.000 0.957 238 E HN 0.155 nan 8.360 nan 0.000 0.492 239 K N 0.257 120.703 120.400 0.077 0.000 2.078 239 K HA 0.028 4.348 4.320 0.000 0.000 0.203 239 K C 2.011 178.665 176.600 0.089 0.000 1.043 239 K CA 0.770 57.100 56.287 0.072 0.000 0.960 239 K CB -0.317 32.240 32.500 0.096 0.000 0.761 239 K HN -0.016 nan 8.250 nan 0.000 0.448 240 Y N 2.383 122.680 120.300 -0.005 0.000 2.165 240 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 240 Y C 1.834 177.719 175.900 -0.025 0.000 1.155 240 Y CA 1.620 59.712 58.100 -0.013 0.000 1.164 240 Y CB -0.250 38.198 38.460 -0.020 0.000 0.978 240 Y HN 0.154 nan 8.280 nan 0.000 0.513 241 D N 0.103 120.657 120.400 0.258 0.000 2.103 241 D HA -0.216 4.424 4.640 0.000 0.000 0.190 241 D C 2.060 178.387 176.300 0.045 0.000 0.997 241 D CA 1.818 55.901 54.000 0.138 0.000 0.833 241 D CB -0.091 40.736 40.800 0.044 0.000 0.961 241 D HN 0.372 nan 8.370 nan 0.000 0.447 242 K N 0.375 120.746 120.400 -0.048 0.000 2.103 242 K HA -0.090 4.230 4.320 0.000 0.000 0.207 242 K C 2.253 178.904 176.600 0.084 0.000 1.048 242 K CA 1.162 57.379 56.287 -0.116 0.000 0.930 242 K CB -0.013 32.300 32.500 -0.312 0.000 0.716 242 K HN 0.048 nan 8.250 nan 0.000 0.444 243 S N 1.066 116.778 115.700 0.020 0.000 2.387 243 S HA -0.202 4.268 4.470 0.000 0.000 0.230 243 S C 2.083 176.695 174.600 0.020 0.000 1.035 243 S CA 1.538 59.733 58.200 -0.010 0.000 1.014 243 S CB -0.911 62.195 63.200 -0.158 0.000 0.836 243 S HN 0.399 nan 8.310 nan 0.000 0.466 244 C N 1.707 121.005 119.300 -0.003 0.000 2.434 244 C HA 0.038 4.498 4.460 0.000 0.000 0.298 244 C C 1.708 176.758 174.990 0.100 0.000 1.495 244 C CA 0.020 59.047 59.018 0.014 0.000 1.756 244 C CB -1.651 26.089 27.740 -0.001 0.000 1.647 244 C HN 0.452 nan 8.230 nan 0.000 0.579 245 D N -0.628 119.846 120.400 0.123 0.000 2.597 245 D HA 0.104 4.744 4.640 0.000 0.000 0.261 245 D C 2.038 178.355 176.300 0.028 0.000 1.023 245 D CA 0.419 54.476 54.000 0.094 0.000 0.927 245 D CB -0.165 40.712 40.800 0.129 0.000 1.168 245 D HN 0.094 nan 8.370 nan 0.000 0.491 246 M N -0.300 119.325 119.600 0.041 0.000 2.059 246 M HA -0.047 4.433 4.480 0.000 0.000 0.259 246 M C 1.904 178.213 176.300 0.016 0.000 1.072 246 M CA 1.158 56.443 55.300 -0.025 0.000 1.117 246 M CB -1.316 31.294 32.600 0.018 0.000 1.320 246 M HN 0.225 nan 8.290 nan 0.000 0.408 247 W N 0.248 121.492 121.300 -0.093 0.000 2.304 247 W HA -0.275 4.385 4.660 0.000 0.000 0.315 247 W C 2.646 179.116 176.519 -0.082 0.000 1.233 247 W CA 2.430 59.719 57.345 -0.094 0.000 1.261 247 W CB -0.594 28.809 29.460 -0.096 0.000 1.150 247 W HN 0.179 nan 8.180 nan 0.000 0.494 248 S N 0.135 115.975 115.700 0.234 0.000 2.353 248 S HA -0.225 4.245 4.470 0.000 0.000 0.222 248 S C 1.901 176.427 174.600 -0.122 0.000 1.035 248 S CA 1.641 59.889 58.200 0.079 0.000 1.025 248 S CB -0.763 62.518 63.200 0.136 0.000 0.902 248 S HN 0.254 nan 8.310 nan 0.000 0.440 249 L N 0.758 121.905 121.223 -0.127 0.000 2.127 249 L HA -0.119 4.221 4.340 0.000 0.000 0.211 249 L C 2.546 179.312 176.870 -0.173 0.000 1.089 249 L CA 1.649 56.381 54.840 -0.180 0.000 0.757 249 L CB -1.612 40.258 42.059 -0.315 0.000 0.899 249 L HN 0.464 nan 8.230 nan 0.000 0.434 250 G N -0.464 108.194 108.800 -0.237 0.000 2.434 250 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 250 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 250 G C 1.655 176.333 174.900 -0.369 0.000 1.202 250 G CA 0.830 45.760 45.100 -0.283 0.000 0.788 250 G HN 0.199 nan 8.290 nan 0.000 0.539 251 V N 1.025 120.586 119.914 -0.589 0.000 2.282 251 V HA -0.209 3.911 4.120 0.000 0.000 0.249 251 V C 2.765 178.731 176.094 -0.214 0.000 1.057 251 V CA 1.750 63.711 62.300 -0.564 0.000 1.032 251 V CB -0.515 30.871 31.823 -0.729 0.000 0.645 251 V HN 0.297 nan 8.190 nan 0.000 0.447 252 I N -0.666 119.838 120.570 -0.109 0.000 2.118 252 I HA -0.328 3.842 4.170 0.000 0.000 0.241 252 I C 2.513 178.697 176.117 0.112 0.000 1.070 252 I CA 2.135 63.472 61.300 0.061 0.000 1.327 252 I CB -0.462 37.564 38.000 0.043 0.000 1.034 252 I HN 0.297 nan 8.210 nan 0.000 0.405 253 M N -0.854 118.783 119.600 0.062 0.000 2.073 253 M HA -0.337 4.143 4.480 0.000 0.000 0.258 253 M C 2.495 178.861 176.300 0.111 0.000 1.070 253 M CA 2.168 57.532 55.300 0.107 0.000 1.103 253 M CB -0.598 32.047 32.600 0.075 0.000 1.321 253 M HN 0.296 nan 8.290 nan 0.000 0.405 254 Y N 0.951 121.209 120.300 -0.070 0.000 2.014 254 Y HA -0.321 4.229 4.550 0.000 0.000 0.272 254 Y C 2.213 178.089 175.900 -0.040 0.000 1.164 254 Y CA 2.712 60.748 58.100 -0.106 0.000 1.114 254 Y CB -0.578 37.729 38.460 -0.255 0.000 0.961 254 Y HN 0.244 nan 8.280 nan 0.000 0.489 255 I N -0.414 120.252 120.570 0.160 0.000 2.194 255 I HA -0.381 3.789 4.170 0.000 0.000 0.246 255 I C 2.497 178.668 176.117 0.090 0.000 1.093 255 I CA 1.400 62.746 61.300 0.077 0.000 1.355 255 I CB -0.385 37.645 38.000 0.051 0.000 1.046 255 I HN 0.368 nan 8.210 nan 0.000 0.413 256 L N 0.018 121.377 121.223 0.227 0.000 2.013 256 L HA -0.295 4.045 4.340 0.000 0.000 0.212 256 L C 2.444 179.515 176.870 0.336 0.000 1.073 256 L CA 1.677 56.739 54.840 0.369 0.000 0.753 256 L CB -0.350 41.913 42.059 0.340 0.000 0.890 256 L HN 0.292 nan 8.230 nan 0.000 0.432 257 L N -1.485 119.834 121.223 0.161 0.000 2.007 257 L HA -0.220 4.120 4.340 0.000 0.000 0.205 257 L C 2.659 179.508 176.870 -0.035 0.000 1.073 257 L CA 1.443 56.321 54.840 0.064 0.000 0.744 257 L CB -0.814 41.243 42.059 -0.003 0.000 0.898 257 L HN 0.424 nan 8.230 nan 0.000 0.435 258 C N -0.509 118.709 119.300 -0.135 0.000 2.518 258 C HA 0.282 4.742 4.460 0.000 0.000 0.279 258 C C 1.788 176.873 174.990 0.158 0.000 1.279 258 C CA 0.405 59.406 59.018 -0.028 0.000 1.703 258 C CB -0.801 26.759 27.740 -0.301 0.000 2.072 258 C HN 0.844 nan 8.230 nan 0.000 0.487 259 G N -1.762 107.079 108.800 0.068 0.000 2.175 259 G HA2 -0.138 3.822 3.960 0.000 0.000 0.182 259 G HA3 -0.138 3.822 3.960 0.000 0.000 0.182 259 G C -0.314 174.547 174.900 -0.065 0.000 1.003 259 G CA -0.171 44.928 45.100 -0.002 0.000 0.666 259 G HN 0.510 nan 8.290 nan 0.000 0.506 260 Y N 0.521 120.774 120.300 -0.079 0.000 2.602 260 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 260 Y C -2.220 173.736 175.900 0.094 0.000 1.029 260 Y CA -2.376 55.716 58.100 -0.012 0.000 1.080 260 Y CB 2.907 41.367 38.460 0.001 0.000 1.284 260 Y HN -0.015 nan 8.280 nan 0.000 0.485 261 P HA 0.226 nan 4.420 nan 0.000 0.299 261 P C -2.623 174.241 177.300 -0.726 0.000 1.323 261 P CA -2.459 60.371 63.100 -0.450 0.000 0.896 261 P CB 1.807 32.981 31.700 -0.877 0.000 1.081 262 P HA 0.054 nan 4.420 nan 0.000 0.290 262 P C -0.535 176.572 177.300 -0.322 0.000 1.584 262 P CA 0.498 62.918 63.100 -1.135 0.000 0.813 262 P CB -0.561 30.346 31.700 -1.322 0.000 1.775 285 E N 2.063 122.258 120.200 -0.009 0.000 2.231 285 E HA 0.468 4.818 4.350 0.000 0.000 0.277 285 E C -1.582 175.061 176.600 0.071 0.000 0.999 285 E CA -0.382 56.037 56.400 0.031 0.000 0.827 285 E CB 1.901 31.626 29.700 0.041 0.000 1.101 285 E HN 0.446 nan 8.360 nan 0.000 0.393 286 F N 1.866 121.763 119.950 -0.087 0.000 2.399 286 F HA 0.322 4.849 4.527 0.000 0.000 0.328 286 F C -1.557 174.258 175.800 0.024 0.000 1.084 286 F CA -2.356 55.680 58.000 0.061 0.000 1.053 286 F CB 0.392 39.382 39.000 -0.017 0.000 1.209 286 F HN 0.320 nan 8.300 nan 0.000 0.502 287 P HA -0.062 nan 4.420 nan 0.000 0.269 287 P C -0.785 176.539 177.300 0.039 0.000 1.205 287 P CA -0.174 62.914 63.100 -0.020 0.000 0.780 287 P CB 0.241 31.906 31.700 -0.058 0.000 0.858 288 N N 1.896 120.587 118.700 -0.014 0.000 2.236 288 N HA -0.079 4.661 4.740 0.000 0.000 0.238 288 N C -1.350 174.193 175.510 0.055 0.000 1.244 288 N CA -1.073 51.988 53.050 0.019 0.000 0.848 288 N CB -0.507 37.982 38.487 0.004 0.000 1.094 288 N HN 0.341 nan 8.380 nan 0.000 0.448 289 P HA -0.177 nan 4.420 nan 0.000 0.215 289 P C 0.273 177.589 177.300 0.027 0.000 1.163 289 P CA 2.174 65.286 63.100 0.020 0.000 0.894 289 P CB -0.221 31.482 31.700 0.004 0.000 0.791 290 E N -1.453 118.767 120.200 0.033 0.000 2.795 290 E HA 0.251 4.601 4.350 0.000 0.000 0.226 290 E C -0.061 176.583 176.600 0.073 0.000 1.088 290 E CA -0.732 55.683 56.400 0.025 0.000 0.812 290 E CB -1.035 28.663 29.700 -0.002 0.000 1.328 290 E HN 0.304 nan 8.360 nan 0.000 0.410 291 W N 1.417 122.651 121.300 -0.111 0.000 2.848 291 W HA 0.404 5.064 4.660 0.000 0.000 0.288 291 W C 1.828 178.218 176.519 -0.216 0.000 1.060 291 W CA 2.084 59.325 57.345 -0.173 0.000 1.712 291 W CB 0.640 29.973 29.460 -0.213 0.000 1.155 291 W HN 0.720 nan 8.180 nan 0.000 0.540 292 S N -0.809 114.826 115.700 -0.108 0.000 2.874 292 S HA 0.156 4.626 4.470 0.000 0.000 0.257 292 S C 0.336 174.920 174.600 -0.027 0.000 0.975 292 S CA 0.023 57.991 58.200 -0.386 0.000 1.326 292 S CB -0.403 62.057 63.200 -1.233 0.000 1.215 292 S HN 0.064 nan 8.310 nan 0.000 0.679 293 E N 1.829 122.065 120.200 0.060 0.000 2.354 293 E HA 0.399 4.749 4.350 0.000 0.000 0.252 293 E C 0.626 177.248 176.600 0.035 0.000 1.330 293 E CA -0.062 56.377 56.400 0.065 0.000 1.658 293 E CB -0.573 29.196 29.700 0.116 0.000 1.460 293 E HN 0.215 nan 8.360 nan 0.000 0.435 294 V N 0.501 120.418 119.914 0.005 0.000 3.444 294 V HA -0.063 4.057 4.120 0.000 0.000 0.271 294 V C 0.462 176.571 176.094 0.025 0.000 1.188 294 V CA 0.662 62.963 62.300 0.002 0.000 1.168 294 V CB -1.240 30.573 31.823 -0.016 0.000 0.810 294 V HN 0.332 nan 8.190 nan 0.000 0.500 295 S N 1.725 117.448 115.700 0.039 0.000 2.593 295 S HA 0.011 4.481 4.470 0.000 0.000 0.300 295 S C 0.347 174.968 174.600 0.035 0.000 1.267 295 S CA -0.171 58.064 58.200 0.060 0.000 1.065 295 S CB -0.009 63.224 63.200 0.056 0.000 0.807 295 S HN 0.704 nan 8.310 nan 0.000 0.499 296 E N 2.178 122.411 120.200 0.056 0.000 2.415 296 E HA -0.048 4.302 4.350 0.000 0.000 0.262 296 E C 0.972 177.557 176.600 -0.024 0.000 1.038 296 E CA -0.151 56.270 56.400 0.035 0.000 0.921 296 E CB 0.342 30.098 29.700 0.094 0.000 0.950 296 E HN 0.855 nan 8.360 nan 0.000 0.438 297 E N 0.894 121.071 120.200 -0.038 0.000 2.510 297 E HA -0.107 4.244 4.350 0.000 0.000 0.202 297 E C 1.128 177.682 176.600 -0.078 0.000 1.072 297 E CA 0.246 56.597 56.400 -0.082 0.000 0.883 297 E CB 0.044 29.700 29.700 -0.074 0.000 0.818 297 E HN 0.271 nan 8.360 nan 0.000 0.548 298 V N 0.514 120.398 119.914 -0.051 0.000 3.125 298 V HA -0.026 4.094 4.120 0.000 0.000 0.249 298 V C 1.880 177.878 176.094 -0.160 0.000 1.113 298 V CA 0.792 63.067 62.300 -0.042 0.000 1.106 298 V CB 0.263 32.114 31.823 0.047 0.000 0.768 298 V HN 0.079 nan 8.190 nan 0.000 0.468 299 K N 0.573 120.832 120.400 -0.235 0.000 2.365 299 K HA 0.019 4.339 4.320 0.000 0.000 0.197 299 K C 1.901 178.387 176.600 -0.190 0.000 1.042 299 K CA 1.100 57.123 56.287 -0.440 0.000 0.987 299 K CB -0.088 32.150 32.500 -0.438 0.000 0.779 299 K HN 0.659 nan 8.250 nan 0.000 0.484 300 M N -2.077 117.448 119.600 -0.126 0.000 2.435 300 M HA 0.092 4.572 4.480 0.000 0.000 0.265 300 M C 1.642 177.859 176.300 -0.138 0.000 1.104 300 M CA 1.326 56.532 55.300 -0.156 0.000 1.140 300 M CB -0.310 32.016 32.600 -0.457 0.000 1.372 300 M HN -0.115 nan 8.290 nan 0.000 0.456 301 L N 0.069 121.227 121.223 -0.108 0.000 2.068 301 L HA -0.042 4.298 4.340 0.000 0.000 0.204 301 L C 2.634 179.508 176.870 0.008 0.000 1.076 301 L CA 0.943 55.752 54.840 -0.050 0.000 0.753 301 L CB -0.451 41.586 42.059 -0.037 0.000 0.910 301 L HN 0.473 nan 8.230 nan 0.000 0.439 302 I N -0.037 120.503 120.570 -0.049 0.000 2.127 302 I HA -0.357 3.813 4.170 0.000 0.000 0.241 302 I C 2.640 178.787 176.117 0.049 0.000 1.075 302 I CA 1.519 62.782 61.300 -0.061 0.000 1.334 302 I CB -0.445 37.396 38.000 -0.265 0.000 1.040 302 I HN 0.290 nan 8.210 nan 0.000 0.405 303 R N 1.517 122.079 120.500 0.103 0.000 2.119 303 R HA -0.239 4.101 4.340 0.000 0.000 0.246 303 R C 1.966 178.495 176.300 0.382 0.000 1.146 303 R CA 2.535 58.802 56.100 0.280 0.000 0.962 303 R CB -1.178 29.467 30.300 0.574 0.000 0.863 303 R HN 0.582 nan 8.270 nan 0.000 0.442 304 N N -1.067 117.871 118.700 0.395 0.000 2.216 304 N HA -0.042 4.698 4.740 0.000 0.000 0.183 304 N C 0.645 176.302 175.510 0.246 0.000 1.017 304 N CA 0.781 54.083 53.050 0.421 0.000 0.861 304 N CB 0.054 38.658 38.487 0.195 0.000 0.986 304 N HN 0.092 nan 8.380 nan 0.000 0.428 305 L N 0.775 122.090 121.223 0.153 0.000 2.645 305 L HA 0.131 4.471 4.340 0.000 0.000 0.234 305 L C 0.910 177.840 176.870 0.100 0.000 1.165 305 L CA 0.277 55.185 54.840 0.114 0.000 0.944 305 L CB 0.105 42.220 42.059 0.093 0.000 1.149 305 L HN 0.213 nan 8.230 nan 0.000 0.446 306 L N -1.095 120.181 121.223 0.088 0.000 2.664 306 L HA 0.160 4.500 4.340 0.000 0.000 0.233 306 L C 1.698 178.571 176.870 0.006 0.000 1.113 306 L CA 0.081 54.940 54.840 0.032 0.000 0.896 306 L CB 0.092 42.144 42.059 -0.012 0.000 1.163 306 L HN 0.175 nan 8.230 nan 0.000 0.497 307 K N -0.332 120.088 120.400 0.033 0.000 2.348 307 K HA 0.108 4.428 4.320 0.000 0.000 0.194 307 K C 1.022 177.725 176.600 0.170 0.000 1.052 307 K CA 0.370 56.714 56.287 0.095 0.000 1.004 307 K CB -0.002 32.508 32.500 0.018 0.000 0.873 307 K HN 0.167 nan 8.250 nan 0.000 0.523 308 T N 0.982 115.609 114.554 0.121 0.000 3.162 308 T HA 0.151 4.501 4.350 0.000 0.000 0.264 308 T C 0.594 175.325 174.700 0.051 0.000 0.959 308 T CA -0.102 62.051 62.100 0.090 0.000 1.118 308 T CB 0.197 69.114 68.868 0.082 0.000 0.979 308 T HN -0.006 nan 8.240 nan 0.000 0.679 309 E N 1.885 122.095 120.200 0.016 0.000 2.474 309 E HA 0.129 4.479 4.350 0.000 0.000 0.195 309 E C -1.580 174.944 176.600 -0.126 0.000 1.039 309 E CA -0.702 55.652 56.400 -0.076 0.000 0.881 309 E CB -0.560 29.040 29.700 -0.168 0.000 0.970 309 E HN 0.578 nan 8.360 nan 0.000 0.486 310 P HA -0.102 nan 4.420 nan 0.000 0.272 310 P C 1.173 178.478 177.300 0.009 0.000 1.239 310 P CA 0.474 63.571 63.100 -0.006 0.000 0.807 310 P CB 0.372 32.085 31.700 0.022 0.000 0.951 311 T N -0.482 114.093 114.554 0.037 0.000 2.684 311 T HA -0.265 4.085 4.350 0.000 0.000 0.267 311 T C 0.879 175.605 174.700 0.044 0.000 1.032 311 T CA 1.838 63.967 62.100 0.048 0.000 1.155 311 T CB -0.942 67.962 68.868 0.059 0.000 0.857 311 T HN 0.623 nan 8.240 nan 0.000 0.457 312 Q N 2.055 121.881 119.800 0.044 0.000 2.780 312 Q HA 0.206 4.547 4.340 0.000 0.000 0.234 312 Q C -0.610 175.419 176.000 0.047 0.000 1.355 312 Q CA -0.386 55.446 55.803 0.048 0.000 0.919 312 Q CB -0.523 28.245 28.738 0.051 0.000 1.645 312 Q HN 0.465 nan 8.270 nan 0.000 0.568 313 R N 1.323 121.850 120.500 0.045 0.000 2.439 313 R HA 0.373 4.713 4.340 0.000 0.000 0.310 313 R C -0.550 175.788 176.300 0.062 0.000 0.955 313 R CA -0.912 55.216 56.100 0.047 0.000 0.853 313 R CB 0.883 31.196 30.300 0.020 0.000 1.171 313 R HN 0.512 nan 8.270 nan 0.000 0.449 314 M N 3.246 122.892 119.600 0.077 0.000 2.274 314 M HA -0.052 4.428 4.480 0.000 0.000 0.377 314 M C -0.163 176.197 176.300 0.100 0.000 1.428 314 M CA 0.879 56.239 55.300 0.099 0.000 0.907 314 M CB 0.520 33.194 32.600 0.124 0.000 1.974 314 M HN 0.971 nan 8.290 nan 0.000 0.479 315 T N 2.469 117.089 114.554 0.109 0.000 2.918 315 T HA 0.129 4.479 4.350 0.000 0.000 0.302 315 T C 0.988 175.771 174.700 0.138 0.000 1.045 315 T CA -0.944 61.223 62.100 0.111 0.000 1.114 315 T CB 0.895 69.820 68.868 0.096 0.000 0.965 315 T HN 0.701 nan 8.240 nan 0.000 0.540 316 I N 2.668 123.313 120.570 0.124 0.000 2.567 316 I HA -0.106 4.064 4.170 0.000 0.000 0.257 316 I C 2.411 178.632 176.117 0.174 0.000 1.184 316 I CA 1.925 63.285 61.300 0.099 0.000 1.451 316 I CB -1.162 36.847 38.000 0.015 0.000 1.089 316 I HN 1.021 nan 8.210 nan 0.000 0.441 317 T N -2.368 112.272 114.554 0.143 0.000 2.812 317 T HA -0.084 4.266 4.350 0.000 0.000 0.264 317 T C 1.738 176.526 174.700 0.147 0.000 1.042 317 T CA 0.952 63.129 62.100 0.128 0.000 1.140 317 T CB -0.437 68.484 68.868 0.090 0.000 0.870 317 T HN 0.286 nan 8.240 nan 0.000 0.445 318 E N 0.461 120.756 120.200 0.159 0.000 2.208 318 E HA 0.056 4.406 4.350 0.000 0.000 0.193 318 E C 1.616 178.356 176.600 0.234 0.000 0.988 318 E CA 0.511 57.011 56.400 0.166 0.000 0.828 318 E CB -0.336 29.454 29.700 0.150 0.000 0.763 318 E HN 0.699 nan 8.360 nan 0.000 0.478 319 F N 0.085 120.094 119.950 0.098 0.000 2.416 319 F HA -0.037 4.490 4.527 0.000 0.000 0.296 319 F C 1.937 177.806 175.800 0.115 0.000 1.099 319 F CA 0.599 58.651 58.000 0.087 0.000 1.427 319 F CB 0.255 39.273 39.000 0.029 0.000 1.079 319 F HN -0.102 nan 8.300 nan 0.000 0.536 320 M N -0.152 119.611 119.600 0.273 0.000 2.476 320 M HA 0.075 4.555 4.480 0.000 0.000 0.262 320 M C 0.526 176.881 176.300 0.091 0.000 1.111 320 M CA 0.705 56.108 55.300 0.171 0.000 1.127 320 M CB -0.894 31.807 32.600 0.168 0.000 1.376 320 M HN -0.039 nan 8.290 nan 0.000 0.465 321 N N 0.683 119.439 118.700 0.094 0.000 2.758 321 N HA 0.028 4.768 4.740 0.000 0.000 0.293 321 N C -0.739 174.788 175.510 0.029 0.000 1.273 321 N CA 0.163 53.243 53.050 0.051 0.000 1.022 321 N CB -0.186 38.327 38.487 0.044 0.000 1.334 321 N HN 0.225 nan 8.380 nan 0.000 0.519 322 H N -0.176 118.864 119.070 -0.049 0.000 2.495 322 H HA 0.276 4.832 4.556 0.000 0.000 0.348 322 H C -1.737 173.572 175.328 -0.032 0.000 1.113 322 H CA -1.754 54.258 56.048 -0.060 0.000 1.195 322 H CB 2.603 32.277 29.762 -0.147 0.000 1.521 322 H HN -0.055 nan 8.280 nan 0.000 0.509 323 P HA -0.158 nan 4.420 nan 0.000 0.213 323 P C 1.458 178.885 177.300 0.211 0.000 1.170 323 P CA 1.199 64.327 63.100 0.047 0.000 0.898 323 P CB 0.006 31.691 31.700 -0.025 0.000 0.787 324 W N -0.139 121.326 121.300 0.276 0.000 2.305 324 W HA -0.229 4.431 4.660 0.000 0.000 0.308 324 W C 1.874 178.386 176.519 -0.011 0.000 1.226 324 W CA 1.486 58.886 57.345 0.092 0.000 1.253 324 W CB -0.754 28.713 29.460 0.011 0.000 1.146 324 W HN -0.162 nan 8.180 nan 0.000 0.507 325 I N -0.941 119.737 120.570 0.180 0.000 2.400 325 I HA -0.201 3.969 4.170 0.000 0.000 0.248 325 I C 2.433 178.531 176.117 -0.032 0.000 1.109 325 I CA 1.532 62.823 61.300 -0.015 0.000 1.425 325 I CB -1.053 36.800 38.000 -0.246 0.000 1.094 325 I HN 0.027 nan 8.210 nan 0.000 0.425 326 M N -0.401 119.201 119.600 0.004 0.000 2.155 326 M HA -0.046 4.434 4.480 0.000 0.000 0.258 326 M C 0.730 177.014 176.300 -0.027 0.000 1.092 326 M CA 1.147 56.443 55.300 -0.006 0.000 1.153 326 M CB 0.092 32.696 32.600 0.006 0.000 1.316 326 M HN 0.009 nan 8.290 nan 0.000 0.431 327 Q N 1.502 121.283 119.800 -0.030 0.000 3.107 327 Q HA 0.044 4.384 4.340 0.000 0.000 0.268 327 Q C -0.244 175.691 176.000 -0.108 0.000 1.382 327 Q CA -0.323 55.447 55.803 -0.055 0.000 0.927 327 Q CB -0.207 28.506 28.738 -0.042 0.000 1.755 327 Q HN 0.276 nan 8.270 nan 0.000 0.545 328 S N 0.286 115.905 115.700 -0.135 0.000 2.690 328 S HA 0.362 4.832 4.470 0.000 0.000 0.285 328 S C 0.671 175.181 174.600 -0.149 0.000 1.135 328 S CA 0.295 58.367 58.200 -0.215 0.000 1.020 328 S CB 1.069 64.115 63.200 -0.255 0.000 1.159 328 S HN 0.833 nan 8.310 nan 0.000 0.534 329 T N -1.256 113.203 114.554 -0.158 0.000 4.543 329 T HA -0.175 4.175 4.350 0.000 0.000 0.313 329 T C 0.302 174.941 174.700 -0.102 0.000 1.051 329 T CA 1.858 63.892 62.100 -0.110 0.000 2.160 329 T CB -2.051 66.772 68.868 -0.074 0.000 1.904 329 T HN 0.766 nan 8.240 nan 0.000 0.924 330 K N 0.244 120.565 120.400 -0.132 0.000 2.590 330 K HA 0.266 4.586 4.320 0.000 0.000 0.218 330 K C 0.924 177.452 176.600 -0.121 0.000 1.536 330 K CA 0.608 56.833 56.287 -0.103 0.000 1.013 330 K CB 0.940 33.388 32.500 -0.086 0.000 1.265 330 K HN 0.877 nan 8.250 nan 0.000 0.603 331 V N 2.327 122.122 119.914 -0.198 0.000 2.963 331 V HA 0.323 4.443 4.120 0.000 0.000 0.306 331 V C -2.444 173.583 176.094 -0.112 0.000 1.077 331 V CA -1.341 60.830 62.300 -0.215 0.000 1.124 331 V CB 0.148 31.691 31.823 -0.467 0.000 0.987 331 V HN 0.022 nan 8.190 nan 0.000 0.487 332 P HA 0.140 nan 4.420 nan 0.000 0.268 332 P C -0.852 176.442 177.300 -0.011 0.000 1.208 332 P CA 0.161 63.250 63.100 -0.017 0.000 0.777 332 P CB 0.263 31.971 31.700 0.014 0.000 0.875 333 Q N -0.294 119.500 119.800 -0.009 0.000 2.399 333 Q HA 0.144 4.484 4.340 0.000 0.000 0.307 333 Q C -0.280 175.719 176.000 -0.001 0.000 0.933 333 Q CA 0.111 55.916 55.803 0.003 0.000 0.995 333 Q CB -1.115 27.620 28.738 -0.005 0.000 1.191 333 Q HN 0.340 nan 8.270 nan 0.000 0.426 334 T N 3.285 117.839 114.554 0.001 0.000 2.765 334 T HA 0.083 4.434 4.350 0.000 0.000 0.284 334 T C -2.206 172.447 174.700 -0.077 0.000 0.946 334 T CA -1.079 61.003 62.100 -0.030 0.000 1.185 334 T CB -0.068 68.792 68.868 -0.012 0.000 0.887 334 T HN 0.225 nan 8.240 nan 0.000 0.532 335 P HA 0.119 nan 4.420 nan 0.000 0.263 335 P C -0.538 176.571 177.300 -0.319 0.000 1.195 335 P CA -0.055 62.931 63.100 -0.190 0.000 0.762 335 P CB 0.518 32.104 31.700 -0.190 0.000 0.799 336 L N 3.642 124.602 121.223 -0.439 0.000 2.335 336 L HA 0.387 4.727 4.340 0.000 0.000 0.268 336 L C 1.458 177.999 176.870 -0.549 0.000 1.016 336 L CA -0.839 53.689 54.840 -0.519 0.000 0.805 336 L CB 0.426 42.023 42.059 -0.771 0.000 1.311 336 L HN 0.362 nan 8.230 nan 0.000 0.456 337 H N -1.941 116.941 119.070 -0.314 0.000 2.520 337 H HA 0.053 4.609 4.556 0.000 0.000 0.284 337 H C 1.277 176.587 175.328 -0.030 0.000 1.037 337 H CA 0.348 56.303 56.048 -0.155 0.000 1.168 337 H CB -0.132 29.508 29.762 -0.202 0.000 1.497 337 H HN 0.667 nan 8.280 nan 0.000 0.547 338 T N -1.877 112.632 114.554 -0.075 0.000 2.833 338 T HA -0.199 4.151 4.350 0.000 0.000 0.269 338 T C 2.207 176.918 174.700 0.017 0.000 1.054 338 T CA 1.439 63.531 62.100 -0.013 0.000 1.135 338 T CB -0.135 68.749 68.868 0.028 0.000 0.869 338 T HN 0.250 nan 8.240 nan 0.000 0.466 339 S N 0.418 116.129 115.700 0.018 0.000 2.406 339 S HA 0.025 4.495 4.470 0.000 0.000 0.228 339 S C 2.187 176.792 174.600 0.008 0.000 1.020 339 S CA 0.649 58.866 58.200 0.029 0.000 0.965 339 S CB -0.170 63.050 63.200 0.035 0.000 0.798 339 S HN 0.490 nan 8.310 nan 0.000 0.488 340 R N 0.398 120.918 120.500 0.033 0.000 2.055 340 R HA -0.027 4.314 4.340 0.000 0.000 0.228 340 R C 2.068 178.403 176.300 0.059 0.000 1.143 340 R CA 1.619 57.760 56.100 0.068 0.000 0.945 340 R CB -0.549 29.835 30.300 0.141 0.000 0.841 340 R HN 0.286 nan 8.270 nan 0.000 0.429 341 V N 1.736 121.703 119.914 0.089 0.000 2.215 341 V HA -0.324 3.796 4.120 0.000 0.000 0.249 341 V C 2.400 178.415 176.094 -0.131 0.000 1.054 341 V CA 1.925 64.223 62.300 -0.004 0.000 1.012 341 V CB -0.806 31.009 31.823 -0.013 0.000 0.639 341 V HN 0.249 nan 8.190 nan 0.000 0.448 342 L N 0.142 121.232 121.223 -0.221 0.000 1.997 342 L HA -0.244 4.096 4.340 0.000 0.000 0.216 342 L C 2.451 179.210 176.870 -0.185 0.000 1.074 342 L CA 2.462 57.091 54.840 -0.350 0.000 0.763 342 L CB -1.203 40.550 42.059 -0.510 0.000 0.890 342 L HN 0.425 nan 8.230 nan 0.000 0.434 343 K N 0.204 120.542 120.400 -0.105 0.000 2.097 343 K HA -0.221 4.100 4.320 0.000 0.000 0.206 343 K C 2.061 178.650 176.600 -0.017 0.000 1.049 343 K CA 1.666 57.929 56.287 -0.040 0.000 0.933 343 K CB -0.335 32.158 32.500 -0.013 0.000 0.717 343 K HN 0.412 nan 8.250 nan 0.000 0.442 344 E N -0.051 120.138 120.200 -0.019 0.000 2.086 344 E HA -0.206 4.144 4.350 0.000 0.000 0.200 344 E C -0.146 176.453 176.600 -0.003 0.000 1.012 344 E CA 1.622 58.022 56.400 -0.001 0.000 0.812 344 E CB 0.027 29.728 29.700 0.002 0.000 0.743 344 E HN 0.306 nan 8.360 nan 0.000 0.453 345 D N -0.778 119.612 120.400 -0.017 0.000 2.363 345 D HA 0.047 4.688 4.640 0.000 0.000 0.258 345 D C -0.146 176.182 176.300 0.047 0.000 1.259 345 D CA -0.240 53.764 54.000 0.006 0.000 0.921 345 D CB 1.045 41.837 40.800 -0.013 0.000 1.201 345 D HN -0.075 nan 8.370 nan 0.000 0.524 346 K N 1.862 122.302 120.400 0.067 0.000 2.519 346 K HA -0.129 4.191 4.320 0.000 0.000 0.196 346 K C 1.323 178.004 176.600 0.135 0.000 1.041 346 K CA 1.114 57.477 56.287 0.128 0.000 0.954 346 K CB 0.276 32.839 32.500 0.104 0.000 0.774 346 K HN 0.253 nan 8.250 nan 0.000 0.480 347 E N -0.071 120.181 120.200 0.088 0.000 2.201 347 E HA -0.015 4.335 4.350 0.000 0.000 0.193 347 E C 1.728 178.362 176.600 0.058 0.000 0.957 347 E CA 0.682 57.118 56.400 0.061 0.000 0.858 347 E CB 0.014 29.738 29.700 0.038 0.000 0.816 347 E HN 0.433 nan 8.360 nan 0.000 0.475 348 R N -0.078 120.461 120.500 0.065 0.000 2.115 348 R HA -0.054 4.286 4.340 0.000 0.000 0.226 348 R C 2.391 178.763 176.300 0.119 0.000 1.100 348 R CA 1.101 57.235 56.100 0.057 0.000 0.980 348 R CB -1.196 29.112 30.300 0.013 0.000 0.875 348 R HN 0.308 nan 8.270 nan 0.000 0.445 349 W N 2.172 123.425 121.300 -0.078 0.000 2.318 349 W HA -0.200 4.460 4.660 0.000 0.000 0.313 349 W C 1.734 178.235 176.519 -0.029 0.000 1.221 349 W CA 1.501 58.798 57.345 -0.081 0.000 1.266 349 W CB 0.034 29.443 29.460 -0.086 0.000 1.150 349 W HN 0.265 nan 8.180 nan 0.000 0.496 350 E N 0.837 120.972 120.200 -0.109 0.000 2.150 350 E HA -0.252 4.098 4.350 0.000 0.000 0.193 350 E C 1.567 178.066 176.600 -0.168 0.000 0.985 350 E CA 1.678 57.947 56.400 -0.217 0.000 0.814 350 E CB -0.557 29.098 29.700 -0.075 0.000 0.752 350 E HN 0.235 nan 8.360 nan 0.000 0.466 351 D N -0.270 120.085 120.400 -0.076 0.000 2.194 351 D HA -0.075 4.565 4.640 0.000 0.000 0.204 351 D C 1.907 178.186 176.300 -0.036 0.000 0.964 351 D CA 0.387 54.364 54.000 -0.040 0.000 0.846 351 D CB 0.126 40.928 40.800 0.002 0.000 0.962 351 D HN 0.040 nan 8.370 nan 0.000 0.490 352 V N 0.286 120.172 119.914 -0.047 0.000 2.719 352 V HA -0.085 4.035 4.120 0.000 0.000 0.252 352 V C 2.411 178.436 176.094 -0.114 0.000 1.065 352 V CA 1.135 63.445 62.300 0.016 0.000 1.086 352 V CB -0.184 31.707 31.823 0.115 0.000 0.700 352 V HN 0.159 nan 8.190 nan 0.000 0.467 353 K N 0.070 120.259 120.400 -0.352 0.000 2.025 353 K HA -0.181 4.139 4.320 0.000 0.000 0.207 353 K C 2.085 178.596 176.600 -0.149 0.000 1.049 353 K CA 1.780 57.851 56.287 -0.361 0.000 0.933 353 K CB -0.077 32.124 32.500 -0.498 0.000 0.714 353 K HN 0.704 nan 8.250 nan 0.000 0.438 354 E N 0.940 121.070 120.200 -0.117 0.000 2.031 354 E HA -0.219 4.131 4.350 0.000 0.000 0.193 354 E C 1.827 178.398 176.600 -0.048 0.000 0.994 354 E CA 1.233 57.593 56.400 -0.067 0.000 0.800 354 E CB -0.324 29.342 29.700 -0.055 0.000 0.752 354 E HN 0.337 nan 8.360 nan 0.000 0.447 355 E N 0.702 120.881 120.200 -0.035 0.000 2.130 355 E HA -0.207 4.143 4.350 0.000 0.000 0.196 355 E C 2.104 178.667 176.600 -0.062 0.000 0.998 355 E CA 1.328 57.691 56.400 -0.061 0.000 0.806 355 E CB -0.196 29.479 29.700 -0.043 0.000 0.738 355 E HN 0.281 nan 8.360 nan 0.000 0.459 356 M N 0.132 119.759 119.600 0.045 0.000 2.175 356 M HA -0.128 4.352 4.480 0.000 0.000 0.264 356 M C 2.012 178.332 176.300 0.034 0.000 1.063 356 M CA 1.200 56.571 55.300 0.119 0.000 1.119 356 M CB 0.053 32.766 32.600 0.188 0.000 1.377 356 M HN 0.074 nan 8.290 nan 0.000 0.415 357 T N -0.274 114.274 114.554 -0.009 0.000 2.867 357 T HA -0.076 4.274 4.350 0.000 0.000 0.268 357 T C 1.869 176.534 174.700 -0.060 0.000 1.057 357 T CA 1.498 63.580 62.100 -0.031 0.000 1.136 357 T CB 0.001 68.856 68.868 -0.021 0.000 0.874 357 T HN 0.354 nan 8.240 nan 0.000 0.466 358 S N 0.824 116.484 115.700 -0.066 0.000 2.362 358 S HA 0.108 4.578 4.470 0.000 0.000 0.221 358 S C 2.548 177.075 174.600 -0.122 0.000 1.032 358 S CA 0.793 58.941 58.200 -0.085 0.000 0.973 358 S CB -0.443 62.706 63.200 -0.085 0.000 0.849 358 S HN 0.553 nan 8.310 nan 0.000 0.465 359 A N 2.173 124.906 122.820 -0.144 0.000 1.859 359 A HA -0.094 4.226 4.320 0.000 0.000 0.217 359 A C 2.090 179.520 177.584 -0.256 0.000 1.198 359 A CA 1.343 53.256 52.037 -0.207 0.000 0.629 359 A CB -1.077 17.817 19.000 -0.177 0.000 0.830 359 A HN 0.430 nan 8.150 nan 0.000 0.446 360 L N -0.854 120.244 121.223 -0.209 0.000 1.997 360 L HA -0.294 4.046 4.340 0.000 0.000 0.216 360 L C 2.923 179.630 176.870 -0.272 0.000 1.074 360 L CA 1.900 56.582 54.840 -0.263 0.000 0.763 360 L CB -0.963 40.960 42.059 -0.226 0.000 0.890 360 L HN 0.504 nan 8.230 nan 0.000 0.434 361 A N -0.775 121.914 122.820 -0.217 0.000 2.259 361 A HA -0.117 4.203 4.320 0.000 0.000 0.212 361 A C 1.883 179.400 177.584 -0.113 0.000 1.178 361 A CA 1.613 53.556 52.037 -0.157 0.000 0.734 361 A CB -0.691 18.253 19.000 -0.092 0.000 0.774 361 A HN 0.625 nan 8.150 nan 0.000 0.481 362 T N -4.885 109.579 114.554 -0.149 0.000 3.044 362 T HA 0.365 4.715 4.350 0.000 0.000 0.260 362 T C 1.216 175.833 174.700 -0.138 0.000 1.019 362 T CA 0.429 62.453 62.100 -0.126 0.000 0.921 362 T CB -0.115 68.673 68.868 -0.134 0.000 1.053 362 T HN 0.379 nan 8.240 nan 0.000 0.533 363 M N -0.384 119.113 119.600 -0.171 0.000 2.470 363 M HA 0.400 4.880 4.480 0.000 0.000 0.262 363 M C 0.690 176.994 176.300 0.006 0.000 1.211 363 M CA -0.385 54.837 55.300 -0.130 0.000 1.125 363 M CB 0.343 32.748 32.600 -0.324 0.000 1.480 363 M HN -0.084 nan 8.290 nan 0.000 0.541 364 R N 2.575 123.047 120.500 -0.045 0.000 2.473 364 R HA 0.124 4.464 4.340 0.000 0.000 0.315 364 R C -0.529 175.794 176.300 0.039 0.000 0.972 364 R CA 0.079 56.184 56.100 0.009 0.000 1.047 364 R CB 0.492 30.760 30.300 -0.054 0.000 0.932 364 R HN 0.094 nan 8.270 nan 0.000 0.411 365 V N 3.798 123.711 119.914 -0.002 0.000 2.293 365 V HA 0.200 4.321 4.120 0.000 0.000 0.275 365 V C -0.649 175.431 176.094 -0.023 0.000 1.021 365 V CA 0.064 62.321 62.300 -0.071 0.000 0.815 365 V CB 1.319 32.969 31.823 -0.287 0.000 1.025 365 V HN 0.838 nan 8.190 nan 0.000 0.448 366 D N 3.938 124.389 120.400 0.085 0.000 2.900 366 D HA 0.205 4.845 4.640 0.000 0.000 0.175 366 D C 0.230 176.612 176.300 0.137 0.000 1.476 366 D CA 0.944 55.020 54.000 0.126 0.000 1.488 366 D CB 0.359 41.275 40.800 0.193 0.000 1.426 366 D HN 0.650 nan 8.370 nan 0.000 0.295 367 Y N 0.013 120.308 120.300 -0.007 0.000 2.679 367 Y HA 0.654 5.204 4.550 0.000 0.000 0.331 367 Y C -0.154 175.738 175.900 -0.013 0.000 1.183 367 Y CA -1.020 57.078 58.100 -0.003 0.000 1.290 367 Y CB 0.290 38.757 38.460 0.011 0.000 1.489 367 Y HN -0.326 nan 8.280 nan 0.000 0.583 368 E N 1.413 121.502 120.200 -0.185 0.000 2.180 368 E HA 0.406 4.756 4.350 0.000 0.000 0.283 368 E C -0.270 176.097 176.600 -0.389 0.000 1.061 368 E CA 0.352 56.626 56.400 -0.210 0.000 0.861 368 E CB 1.105 30.782 29.700 -0.039 0.000 1.056 368 E HN 0.741 nan 8.360 nan 0.000 0.407 369 Q N 2.482 122.079 119.800 -0.337 0.000 2.834 369 Q HA 0.441 4.781 4.340 0.000 0.000 0.381 369 Q C -0.929 174.973 176.000 -0.163 0.000 0.691 369 Q CA -0.568 55.076 55.803 -0.265 0.000 0.899 369 Q CB 0.426 nan 28.738 nan 0.000 1.163 369 Q HN 0.611 nan 8.270 nan 0.000 0.475 370 I N 0.697 121.187 120.570 -0.133 0.000 2.297 370 I HA 0.592 4.762 4.170 0.000 0.000 0.291 370 I C -0.233 175.837 176.117 -0.079 0.000 1.033 370 I CA -0.310 60.937 61.300 -0.088 0.000 1.253 370 I CB 1.138 39.097 38.000 -0.068 0.000 1.396 370 I HN 0.505 nan 8.210 nan 0.000 0.476 371 K N 7.870 128.229 120.400 -0.068 0.000 2.228 371 K HA 0.371 4.692 4.320 0.000 0.000 0.284 371 K C -0.409 176.163 176.600 -0.046 0.000 1.088 371 K CA -0.134 56.118 56.287 -0.058 0.000 0.941 371 K CB -0.053 32.415 32.500 -0.052 0.000 1.158 371 K HN 0.668 nan 8.250 nan 0.000 0.438 372 I N 4.314 124.857 120.570 -0.045 0.000 2.741 372 I HA -0.112 4.058 4.170 0.000 0.000 0.288 372 I C 0.875 176.974 176.117 -0.031 0.000 1.192 372 I CA 0.385 61.663 61.300 -0.036 0.000 1.426 372 I CB 0.406 38.385 38.000 -0.035 0.000 1.367 372 I HN 0.443 nan 8.210 nan 0.000 0.563 373 K N 6.124 126.508 120.400 -0.027 0.000 2.276 373 K HA 0.125 4.446 4.320 0.000 0.000 0.259 373 K C -0.014 176.573 176.600 -0.021 0.000 1.001 373 K CA -0.438 55.835 56.287 -0.023 0.000 0.927 373 K CB 0.497 32.985 32.500 -0.020 0.000 0.969 373 K HN 0.424 nan 8.250 nan 0.000 0.490 374 K N 1.867 122.256 120.400 -0.019 0.000 2.448 374 K HA -0.010 4.310 4.320 0.000 0.000 0.278 374 K C 1.325 177.916 176.600 -0.015 0.000 1.009 374 K CA -0.068 56.209 56.287 -0.017 0.000 0.995 374 K CB 0.355 32.846 32.500 -0.016 0.000 0.917 374 K HN 0.475 nan 8.250 nan 0.000 0.481 375 I N 2.699 123.261 120.570 -0.014 0.000 2.381 375 I HA -0.350 3.820 4.170 0.000 0.000 0.255 375 I C 2.271 178.382 176.117 -0.011 0.000 1.140 375 I CA 1.651 62.944 61.300 -0.013 0.000 1.404 375 I CB -0.454 37.539 38.000 -0.012 0.000 1.075 375 I HN 0.761 nan 8.210 nan 0.000 0.433 376 E N 0.576 120.770 120.200 -0.011 0.000 2.208 376 E HA -0.182 4.168 4.350 0.000 0.000 0.193 376 E C 0.654 177.248 176.600 -0.010 0.000 0.988 376 E CA 1.058 57.452 56.400 -0.010 0.000 0.828 376 E CB -0.119 29.576 29.700 -0.009 0.000 0.763 376 E HN 0.491 nan 8.360 nan 0.000 0.478 377 D N 0.958 121.351 120.400 -0.012 0.000 2.402 377 D HA 0.220 4.860 4.640 0.000 0.000 0.216 377 D C -0.315 175.977 176.300 -0.013 0.000 1.128 377 D CA 0.095 54.088 54.000 -0.012 0.000 0.833 377 D CB 0.987 41.779 40.800 -0.013 0.000 0.971 377 D HN 0.205 nan 8.370 nan 0.000 0.503 378 A N 0.397 123.210 122.820 -0.013 0.000 2.271 378 A HA 0.548 4.868 4.320 0.000 0.000 0.317 378 A C -0.176 177.401 177.584 -0.011 0.000 1.245 378 A CA -0.413 51.616 52.037 -0.013 0.000 0.857 378 A CB 1.309 20.301 19.000 -0.014 0.000 1.175 378 A HN -0.057 nan 8.150 nan 0.000 0.512 379 S N 1.477 117.170 115.700 -0.011 0.000 2.552 379 S HA 0.652 5.123 4.470 0.000 0.000 0.314 379 S C -0.458 174.136 174.600 -0.009 0.000 1.099 379 S CA -0.660 57.534 58.200 -0.009 0.000 1.070 379 S CB 0.639 63.834 63.200 -0.009 0.000 0.998 379 S HN 1.023 nan 8.310 nan 0.000 0.474 380 N N 3.121 121.815 118.700 -0.009 0.000 2.853 380 N HA 0.590 5.330 4.740 0.000 0.000 0.258 380 N C -2.762 172.744 175.510 -0.007 0.000 1.444 380 N CA -1.451 51.594 53.050 -0.008 0.000 0.837 380 N CB 0.606 39.088 38.487 -0.009 0.000 1.489 380 N HN 0.063 nan 8.380 nan 0.000 0.529 381 P HA -0.182 nan 4.420 nan 0.000 0.214 381 P C 1.506 178.803 177.300 -0.006 0.000 1.169 381 P CA 0.849 63.945 63.100 -0.006 0.000 0.908 381 P CB 0.046 31.743 31.700 -0.005 0.000 0.791 382 L N -0.537 120.683 121.223 -0.006 0.000 1.963 382 L HA -0.201 4.139 4.340 0.000 0.000 0.220 382 L C 2.396 179.263 176.870 -0.006 0.000 1.076 382 L CA 1.903 56.739 54.840 -0.006 0.000 0.772 382 L CB -1.612 40.444 42.059 -0.006 0.000 0.892 382 L HN -0.103 nan 8.230 nan 0.000 0.435 383 L N -1.271 119.948 121.223 -0.007 0.000 2.137 383 L HA -0.287 4.053 4.340 0.000 0.000 0.213 383 L C 2.532 179.399 176.870 -0.006 0.000 1.085 383 L CA 1.353 56.189 54.840 -0.007 0.000 0.760 383 L CB -0.643 41.411 42.059 -0.008 0.000 0.893 383 L HN 0.381 nan 8.230 nan 0.000 0.434 384 L N -0.627 120.592 121.223 -0.006 0.000 2.109 384 L HA -0.169 4.171 4.340 0.000 0.000 0.207 384 L C 2.557 179.424 176.870 -0.005 0.000 1.086 384 L CA 1.151 55.988 54.840 -0.005 0.000 0.760 384 L CB -0.322 41.734 42.059 -0.005 0.000 0.910 384 L HN 0.118 nan 8.230 nan 0.000 0.437 385 K N -0.653 119.744 120.400 -0.005 0.000 2.057 385 K HA -0.089 4.231 4.320 0.000 0.000 0.206 385 K C 2.253 178.851 176.600 -0.004 0.000 1.050 385 K CA 0.863 57.147 56.287 -0.004 0.000 0.935 385 K CB 0.085 32.583 32.500 -0.004 0.000 0.715 385 K HN -0.004 nan 8.250 nan 0.000 0.439 386 R N 0.415 120.913 120.500 -0.004 0.000 2.148 386 R HA 0.009 4.349 4.340 0.000 0.000 0.223 386 R C 1.914 178.212 176.300 -0.004 0.000 1.088 386 R CA 1.131 57.228 56.100 -0.004 0.000 0.985 386 R CB -0.237 30.061 30.300 -0.004 0.000 0.880 386 R HN 0.033 nan 8.270 nan 0.000 0.451 387 R N 0.088 120.585 120.500 -0.004 0.000 2.240 387 R HA 0.105 4.445 4.340 0.000 0.000 0.203 387 R C 1.639 177.936 176.300 -0.004 0.000 1.011 387 R CA 0.818 56.915 56.100 -0.004 0.000 1.007 387 R CB 0.166 30.463 30.300 -0.005 0.000 0.911 387 R HN 0.088 nan 8.270 nan 0.000 0.468 388 K N -0.221 120.177 120.400 -0.004 0.000 2.361 388 K HA 0.011 4.331 4.320 0.000 0.000 0.196 388 K C 1.551 178.150 176.600 -0.003 0.000 1.039 388 K CA 0.550 56.835 56.287 -0.003 0.000 1.001 388 K CB 0.351 32.849 32.500 -0.003 0.000 0.795 388 K HN -0.008 nan 8.250 nan 0.000 0.495 389 K N 0.605 121.003 120.400 -0.003 0.000 2.352 389 K HA 0.134 4.454 4.320 0.000 0.000 0.194 389 K C 1.214 177.813 176.600 -0.003 0.000 1.038 389 K CA 0.353 56.638 56.287 -0.003 0.000 1.023 389 K CB 0.442 32.940 32.500 -0.003 0.000 0.840 389 K HN 0.006 nan 8.250 nan 0.000 0.519 390 A N 0.596 123.414 122.820 -0.003 0.000 2.337 390 A HA 0.193 4.513 4.320 0.000 0.000 0.227 390 A C 1.791 179.374 177.584 -0.003 0.000 1.259 390 A CA 0.347 52.382 52.037 -0.003 0.000 0.870 390 A CB -0.189 18.809 19.000 -0.003 0.000 0.927 390 A HN 0.410 nan 8.150 nan 0.000 0.497 391 R N -0.792 119.706 120.500 -0.003 0.000 2.194 391 R HA 0.627 4.967 4.340 0.000 0.000 0.194 391 R C 1.454 177.753 176.300 -0.002 0.000 0.985 391 R CA 0.897 56.995 56.100 -0.003 0.000 1.104 391 R CB -0.928 nan 30.300 nan 0.000 1.092 391 R HN 0.845 nan 8.270 nan 0.000 0.555 392 A N 0.981 123.800 122.820 -0.002 0.000 3.074 392 A HA 0.676 4.996 4.320 0.000 0.000 0.251 392 A C 0.364 177.947 177.584 -0.002 0.000 1.695 392 A CA 0.788 52.824 52.037 -0.002 0.000 1.343 392 A CB -1.625 nan 19.000 nan 0.000 1.078 392 A HN 1.718 nan 8.150 nan 0.000 0.644 393 L N 0.000 121.222 121.223 -0.002 0.000 2.949 393 L HA 0.000 4.340 4.340 0.000 0.000 0.249 393 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 393 L CB 0.000 nan 42.059 nan 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502