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 3iec_1_D DATA FIRST_RESID 49 DATA SEQUENCE HIGNYRLLKT IGXXXXAKVK LARHILTGKE VAVKIIDKTQ LNSSSLQKLF DATA SEQUENCE REVRIMKVLN HPNIVKLFEV IETEKTLYLV MEYASGGEVF DYLVAHGWMK DATA SEQUENCE EKEARAKFRQ IVSAVQYCHQ KFIVHRDLKA ENLLLDADMN IKIADFGFSN DATA SEQUENCE EFTFGNKLDT FCGSPPYAAP ELFQGKKYDG PEVDVWSLGV ILYTLVSGSL DATA SEQUENCE PFDGQNLKEL RERVLRGKYR IPFYMSTDCE NLLKKFLILN PSKRGTLEQI DATA SEQUENCE MKDRWMNVGH EDDELKPYVE PLPDYKDPRR TELMVSMGYT REEIQDSLVG DATA SEQUENCE QRYNEVMATY LLLGY 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 49 H HA 0.000 nan 4.556 nan 0.000 0.296 49 H C 0.000 175.310 175.328 -0.030 0.000 0.993 49 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 49 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 50 I N 4.283 124.929 120.570 0.127 0.000 2.548 50 I HA 0.464 4.635 4.170 0.001 0.000 0.287 50 I C 0.722 176.881 176.117 0.069 0.000 1.103 50 I CA 0.799 62.087 61.300 -0.020 0.000 1.049 50 I CB 0.886 38.682 38.000 -0.340 0.000 1.232 50 I HN 0.935 nan 8.210 nan 0.000 0.429 51 G N 7.688 116.508 108.800 0.034 0.000 2.614 51 G HA2 -0.356 3.604 3.960 0.001 0.000 0.303 51 G HA3 -0.356 3.604 3.960 0.001 0.000 0.303 51 G C 0.444 175.385 174.900 0.067 0.000 1.270 51 G CA 0.465 45.612 45.100 0.078 0.000 0.988 51 G HN 0.698 nan 8.290 nan 0.000 0.551 52 N N 1.109 119.793 118.700 -0.027 0.000 2.416 52 N HA 0.209 4.949 4.740 0.001 0.000 0.215 52 N C -0.616 174.546 175.510 -0.580 0.000 1.208 52 N CA 0.638 53.491 53.050 -0.329 0.000 0.834 52 N CB -0.218 37.977 38.487 -0.488 0.000 1.072 52 N HN 0.433 nan 8.380 nan 0.000 0.472 53 Y N -0.312 119.984 120.300 -0.007 0.000 2.425 53 Y HA 0.374 4.925 4.550 0.001 0.000 0.344 53 Y C 0.469 176.269 175.900 -0.166 0.000 0.969 53 Y CA -1.141 56.925 58.100 -0.057 0.000 1.052 53 Y CB 1.536 39.985 38.460 -0.018 0.000 1.215 53 Y HN -0.220 nan 8.280 nan 0.000 0.451 54 R N 3.384 123.794 120.500 -0.151 0.000 2.207 54 R HA 0.538 4.879 4.340 0.001 0.000 0.334 54 R C -1.426 174.795 176.300 -0.133 0.000 1.013 54 R CA -0.340 55.549 56.100 -0.351 0.000 0.858 54 R CB 0.339 30.401 30.300 -0.395 0.000 1.094 54 R HN 0.760 nan 8.270 nan 0.000 0.457 55 L N 5.962 127.124 121.223 -0.103 0.000 2.371 55 L HA 0.291 4.632 4.340 0.001 0.000 0.272 55 L C 0.176 177.012 176.870 -0.056 0.000 1.124 55 L CA -0.210 54.602 54.840 -0.047 0.000 0.816 55 L CB 0.713 42.765 42.059 -0.011 0.000 1.129 55 L HN 0.588 nan 8.230 nan 0.000 0.448 56 L N 1.752 122.943 121.223 -0.053 0.000 2.778 56 L HA 0.472 4.812 4.340 0.001 0.000 0.246 56 L C 0.021 176.865 176.870 -0.043 0.000 1.820 56 L CA -1.093 53.715 54.840 -0.054 0.000 1.986 56 L CB 0.641 42.657 42.059 -0.072 0.000 2.298 56 L HN 0.520 nan 8.230 nan 0.000 0.580 57 K N -0.035 120.338 120.400 -0.045 0.000 2.258 57 K HA 0.219 4.540 4.320 0.001 0.000 0.264 57 K C -0.655 175.928 176.600 -0.028 0.000 1.007 57 K CA -0.396 55.875 56.287 -0.027 0.000 0.941 57 K CB 0.443 32.932 32.500 -0.017 0.000 0.966 57 K HN 0.302 nan 8.250 nan 0.000 0.480 58 T N 2.217 116.766 114.554 -0.009 0.000 2.919 58 T HA 0.178 4.528 4.350 0.001 0.000 0.302 58 T C 1.002 175.708 174.700 0.009 0.000 1.031 58 T CA -0.346 61.754 62.100 -0.002 0.000 1.127 58 T CB 0.113 68.984 68.868 0.005 0.000 0.952 58 T HN 0.741 nan 8.240 nan 0.000 0.540 59 I N -0.982 119.599 120.570 0.018 0.000 4.338 59 I HA 0.568 4.739 4.170 0.001 0.000 0.329 59 I C 0.686 176.834 176.117 0.052 0.000 1.378 59 I CA -0.565 60.766 61.300 0.051 0.000 1.170 59 I CB 0.535 38.588 38.000 0.089 0.000 1.206 59 I HN 0.650 nan 8.210 nan 0.000 0.432 66 K N 2.136 122.516 120.400 -0.033 0.000 2.184 66 K HA 0.532 4.852 4.320 0.001 0.000 0.259 66 K C -0.928 175.663 176.600 -0.015 0.000 1.119 66 K CA 0.004 56.277 56.287 -0.023 0.000 0.991 66 K CB 0.105 32.587 32.500 -0.030 0.000 1.522 66 K HN 0.526 nan 8.250 nan 0.000 0.405 67 V N 4.335 124.248 119.914 -0.002 0.000 2.481 67 V HA 0.415 4.535 4.120 0.001 0.000 0.286 67 V C 0.019 176.116 176.094 0.006 0.000 1.042 67 V CA -0.684 61.621 62.300 0.008 0.000 0.928 67 V CB 1.473 33.311 31.823 0.025 0.000 0.986 67 V HN 0.559 nan 8.190 nan 0.000 0.462 68 K N 3.102 123.502 120.400 -0.000 0.000 2.371 68 K HA 0.568 4.889 4.320 0.001 0.000 0.251 68 K C -1.160 175.404 176.600 -0.060 0.000 0.934 68 K CA -0.978 55.298 56.287 -0.019 0.000 0.798 68 K CB 2.482 34.982 32.500 -0.000 0.000 1.204 68 K HN 0.455 nan 8.250 nan 0.000 0.427 69 L N 2.211 123.368 121.223 -0.110 0.000 2.397 69 L HA 0.499 4.839 4.340 0.001 0.000 0.271 69 L C -0.781 176.009 176.870 -0.133 0.000 1.148 69 L CA 0.588 55.300 54.840 -0.214 0.000 0.825 69 L CB 1.010 42.879 42.059 -0.316 0.000 1.117 69 L HN 0.810 nan 8.230 nan 0.000 0.456 70 A N 5.268 128.018 122.820 -0.118 0.000 2.594 70 A HA 0.779 5.100 4.320 0.001 0.000 0.291 70 A C -1.130 176.461 177.584 0.011 0.000 1.105 70 A CA -0.814 51.205 52.037 -0.030 0.000 0.694 70 A CB 1.280 20.289 19.000 0.016 0.000 1.291 70 A HN 0.694 nan 8.150 nan 0.000 0.410 71 R N 0.906 121.431 120.500 0.043 0.000 2.480 71 R HA 0.342 4.682 4.340 0.001 0.000 0.306 71 R C -0.967 175.382 176.300 0.082 0.000 0.958 71 R CA -0.523 55.600 56.100 0.039 0.000 0.861 71 R CB 0.893 31.174 30.300 -0.031 0.000 1.171 71 R HN 0.970 nan 8.270 nan 0.000 0.445 72 H N 6.492 125.544 119.070 -0.031 0.000 2.767 72 H HA 0.048 4.604 4.556 0.001 0.000 0.316 72 H C 1.332 176.538 175.328 -0.203 0.000 1.059 72 H CA 0.231 56.133 56.048 -0.243 0.000 1.461 72 H CB 0.966 30.571 29.762 -0.262 0.000 1.475 72 H HN 0.760 nan 8.280 nan 0.000 0.531 73 I N 2.513 122.726 120.570 -0.595 0.000 2.252 73 I HA -0.214 3.957 4.170 0.001 0.000 0.245 73 I C 1.447 177.383 176.117 -0.303 0.000 1.102 73 I CA 1.024 62.112 61.300 -0.353 0.000 1.385 73 I CB -0.150 37.695 38.000 -0.257 0.000 1.064 73 I HN 0.447 nan 8.210 nan 0.000 0.414 74 L N 1.235 122.182 121.223 -0.460 0.000 2.240 74 L HA -0.037 4.304 4.340 0.001 0.000 0.211 74 L C 2.616 179.487 176.870 0.002 0.000 1.106 74 L CA 1.612 56.358 54.840 -0.157 0.000 0.793 74 L CB -0.646 41.377 42.059 -0.060 0.000 0.927 74 L HN 0.500 nan 8.230 nan 0.000 0.446 75 T N -5.012 109.616 114.554 0.124 0.000 2.990 75 T HA 0.241 4.591 4.350 0.001 0.000 0.250 75 T C 1.517 176.236 174.700 0.032 0.000 1.041 75 T CA 0.455 62.619 62.100 0.106 0.000 1.010 75 T CB 0.678 69.609 68.868 0.106 0.000 1.003 75 T HN 0.339 nan 8.240 nan 0.000 0.499 76 G N 2.116 110.924 108.800 0.014 0.000 2.153 76 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 76 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 76 G C -0.010 174.877 174.900 -0.022 0.000 0.994 76 G CA 0.142 45.234 45.100 -0.014 0.000 0.698 76 G HN 0.592 nan 8.290 nan 0.000 0.521 77 K N 0.753 121.132 120.400 -0.036 0.000 2.174 77 K HA 0.353 4.674 4.320 0.001 0.000 0.275 77 K C 0.447 177.002 176.600 -0.074 0.000 1.015 77 K CA -0.422 55.792 56.287 -0.121 0.000 0.933 77 K CB 1.200 33.512 32.500 -0.312 0.000 1.025 77 K HN 0.455 nan 8.250 nan 0.000 0.463 78 E N 1.635 121.796 120.200 -0.065 0.000 2.313 78 E HA 0.212 4.562 4.350 0.001 0.000 0.276 78 E C -0.194 176.409 176.600 0.005 0.000 1.031 78 E CA -0.465 55.922 56.400 -0.022 0.000 0.857 78 E CB 1.230 30.938 29.700 0.012 0.000 1.040 78 E HN 0.356 nan 8.360 nan 0.000 0.408 79 V N -1.082 118.839 119.914 0.011 0.000 3.160 79 V HA 0.863 4.983 4.120 0.001 0.000 0.310 79 V C -0.842 175.257 176.094 0.008 0.000 1.181 79 V CA -1.159 61.196 62.300 0.092 0.000 1.047 79 V CB 1.745 33.645 31.823 0.129 0.000 1.068 79 V HN 0.643 nan 8.190 nan 0.000 0.441 80 A N 1.172 124.050 122.820 0.097 0.000 2.288 80 A HA 0.813 5.134 4.320 0.001 0.000 0.320 80 A C -0.599 176.997 177.584 0.020 0.000 1.217 80 A CA -0.611 51.455 52.037 0.048 0.000 0.840 80 A CB 1.167 20.268 19.000 0.168 0.000 1.179 80 A HN 1.353 nan 8.150 nan 0.000 0.504 81 V N 3.718 123.622 119.914 -0.017 0.000 2.313 81 V HA 0.250 4.371 4.120 0.001 0.000 0.278 81 V C 0.335 176.441 176.094 0.020 0.000 1.017 81 V CA -0.587 61.702 62.300 -0.019 0.000 0.823 81 V CB 1.044 32.837 31.823 -0.051 0.000 1.010 81 V HN 0.914 nan 8.190 nan 0.000 0.443 82 K N 5.359 125.768 120.400 0.016 0.000 2.339 82 K HA 0.489 4.810 4.320 0.001 0.000 0.286 82 K C -0.746 175.838 176.600 -0.027 0.000 1.050 82 K CA -0.276 56.007 56.287 -0.006 0.000 0.956 82 K CB 0.546 33.036 32.500 -0.017 0.000 0.990 82 K HN 0.622 nan 8.250 nan 0.000 0.475 83 I N 6.908 127.441 120.570 -0.062 0.000 2.354 83 I HA 0.273 4.444 4.170 0.001 0.000 0.286 83 I C -0.503 175.496 176.117 -0.197 0.000 1.007 83 I CA -0.687 60.508 61.300 -0.175 0.000 1.167 83 I CB 1.143 39.084 38.000 -0.097 0.000 1.320 83 I HN 0.476 nan 8.210 nan 0.000 0.458 84 I N 5.197 125.606 120.570 -0.268 0.000 2.382 84 I HA 0.213 4.383 4.170 0.001 0.000 0.286 84 I C -0.247 175.746 176.117 -0.206 0.000 1.002 84 I CA -0.568 60.614 61.300 -0.196 0.000 1.135 84 I CB 1.539 39.434 38.000 -0.174 0.000 1.288 84 I HN 0.452 nan 8.210 nan 0.000 0.448 85 D N 6.403 126.715 120.400 -0.147 0.000 2.343 85 D HA 0.104 4.745 4.640 0.001 0.000 0.255 85 D C 0.685 176.924 176.300 -0.102 0.000 1.187 85 D CA 0.235 54.164 54.000 -0.118 0.000 0.875 85 D CB 1.180 41.932 40.800 -0.080 0.000 1.136 85 D HN 0.440 nan 8.370 nan 0.000 0.469 86 K N 1.531 121.872 120.400 -0.098 0.000 2.284 86 K HA -0.036 4.284 4.320 0.001 0.000 0.198 86 K C 1.903 178.474 176.600 -0.050 0.000 1.048 86 K CA 0.736 56.973 56.287 -0.084 0.000 0.987 86 K CB 0.139 32.586 32.500 -0.088 0.000 0.800 86 K HN 0.553 nan 8.250 nan 0.000 0.486 87 T N -0.098 114.432 114.554 -0.039 0.000 2.759 87 T HA -0.213 4.137 4.350 0.001 0.000 0.269 87 T C 1.929 176.618 174.700 -0.018 0.000 1.042 87 T CA 1.148 63.235 62.100 -0.022 0.000 1.140 87 T CB -0.239 68.618 68.868 -0.017 0.000 0.864 87 T HN 0.197 nan 8.240 nan 0.000 0.455 88 Q N 0.492 120.277 119.800 -0.025 0.000 2.170 88 Q HA 0.166 4.506 4.340 0.001 0.000 0.203 88 Q C 0.634 176.625 176.000 -0.016 0.000 0.976 88 Q CA 0.471 56.262 55.803 -0.019 0.000 0.858 88 Q CB -0.334 28.390 28.738 -0.024 0.000 0.907 88 Q HN 0.551 nan 8.270 nan 0.000 0.433 89 L N 2.666 123.876 121.223 -0.022 0.000 2.426 89 L HA 0.073 4.414 4.340 0.001 0.000 0.271 89 L C 0.422 177.290 176.870 -0.004 0.000 1.169 89 L CA -0.690 54.139 54.840 -0.018 0.000 0.836 89 L CB 0.067 42.105 42.059 -0.035 0.000 1.112 89 L HN 0.278 nan 8.230 nan 0.000 0.465 90 N N 0.383 119.085 118.700 0.003 0.000 2.476 90 N HA 0.080 4.821 4.740 0.001 0.000 0.287 90 N C 0.592 176.115 175.510 0.021 0.000 1.262 90 N CA -0.548 52.509 53.050 0.012 0.000 0.980 90 N CB 0.742 39.236 38.487 0.011 0.000 1.163 90 N HN 0.469 nan 8.380 nan 0.000 0.592 91 S N -0.710 115.005 115.700 0.026 0.000 2.356 91 S HA -0.186 4.285 4.470 0.001 0.000 0.223 91 S C 1.859 176.485 174.600 0.043 0.000 1.032 91 S CA 1.750 59.974 58.200 0.039 0.000 1.005 91 S CB -0.777 62.442 63.200 0.031 0.000 0.867 91 S HN 0.664 nan 8.310 nan 0.000 0.449 92 S N 0.430 116.147 115.700 0.028 0.000 2.359 92 S HA -0.092 4.379 4.470 0.001 0.000 0.224 92 S C 2.081 176.700 174.600 0.032 0.000 1.035 92 S CA 2.076 60.291 58.200 0.026 0.000 1.018 92 S CB -0.761 62.448 63.200 0.014 0.000 0.876 92 S HN 0.566 nan 8.310 nan 0.000 0.448 93 S N 0.835 116.549 115.700 0.024 0.000 2.402 93 S HA 0.124 4.595 4.470 0.001 0.000 0.229 93 S C 1.727 176.329 174.600 0.003 0.000 1.021 93 S CA 0.966 59.175 58.200 0.016 0.000 0.974 93 S CB -0.359 62.844 63.200 0.004 0.000 0.800 93 S HN 0.461 nan 8.310 nan 0.000 0.484 94 L N 1.153 122.388 121.223 0.019 0.000 2.072 94 L HA -0.135 4.205 4.340 0.001 0.000 0.205 94 L C 2.737 179.685 176.870 0.129 0.000 1.079 94 L CA 1.375 56.226 54.840 0.018 0.000 0.752 94 L CB -0.433 41.672 42.059 0.076 0.000 0.906 94 L HN 0.369 nan 8.230 nan 0.000 0.436 95 Q N 0.362 120.261 119.800 0.165 0.000 2.112 95 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 95 Q C 1.968 178.058 176.000 0.150 0.000 0.987 95 Q CA 1.981 57.899 55.803 0.192 0.000 0.858 95 Q CB -0.080 28.717 28.738 0.098 0.000 0.905 95 Q HN 0.324 nan 8.270 nan 0.000 0.420 96 K N -0.171 120.277 120.400 0.081 0.000 2.155 96 K HA -0.092 4.228 4.320 0.001 0.000 0.203 96 K C 2.096 178.720 176.600 0.040 0.000 1.052 96 K CA 0.982 57.308 56.287 0.064 0.000 0.948 96 K CB -0.151 32.386 32.500 0.062 0.000 0.728 96 K HN 0.226 nan 8.250 nan 0.000 0.448 97 L N 0.655 121.866 121.223 -0.020 0.000 2.056 97 L HA -0.078 4.263 4.340 0.001 0.000 0.207 97 L C 1.894 178.692 176.870 -0.122 0.000 1.078 97 L CA 1.553 56.324 54.840 -0.115 0.000 0.749 97 L CB -0.504 41.418 42.059 -0.229 0.000 0.901 97 L HN 0.020 nan 8.230 nan 0.000 0.433 98 F N -0.106 119.837 119.950 -0.012 0.000 2.126 98 F HA -0.241 4.286 4.527 0.001 0.000 0.299 98 F C 2.791 178.579 175.800 -0.021 0.000 1.096 98 F CA 1.742 59.732 58.000 -0.017 0.000 1.255 98 F CB -0.372 38.621 39.000 -0.012 0.000 0.997 98 F HN 0.098 nan 8.300 nan 0.000 0.479 99 R N 0.973 121.576 120.500 0.172 0.000 2.083 99 R HA -0.239 4.101 4.340 0.001 0.000 0.237 99 R C 2.191 178.522 176.300 0.052 0.000 1.137 99 R CA 2.055 58.211 56.100 0.092 0.000 0.951 99 R CB -0.524 29.821 30.300 0.076 0.000 0.851 99 R HN 0.424 nan 8.270 nan 0.000 0.434 100 E N -0.086 120.139 120.200 0.041 0.000 2.110 100 E HA -0.147 4.204 4.350 0.001 0.000 0.193 100 E C 1.826 178.409 176.600 -0.028 0.000 0.988 100 E CA 1.477 57.890 56.400 0.021 0.000 0.804 100 E CB 0.098 29.807 29.700 0.016 0.000 0.745 100 E HN 0.264 nan 8.360 nan 0.000 0.458 101 V N 1.132 121.027 119.914 -0.033 0.000 2.358 101 V HA -0.208 3.913 4.120 0.001 0.000 0.246 101 V C 2.629 178.670 176.094 -0.089 0.000 1.047 101 V CA 2.015 64.270 62.300 -0.075 0.000 1.035 101 V CB -0.645 31.150 31.823 -0.047 0.000 0.658 101 V HN 0.293 nan 8.190 nan 0.000 0.452 102 R N -0.041 120.447 120.500 -0.020 0.000 2.091 102 R HA -0.162 4.179 4.340 0.001 0.000 0.238 102 R C 2.202 178.465 176.300 -0.062 0.000 1.136 102 R CA 1.885 57.970 56.100 -0.025 0.000 0.959 102 R CB -0.302 30.006 30.300 0.014 0.000 0.856 102 R HN 0.474 nan 8.270 nan 0.000 0.437 103 I N 0.112 120.640 120.570 -0.070 0.000 2.286 103 I HA -0.258 3.912 4.170 0.001 0.000 0.245 103 I C 2.354 178.336 176.117 -0.225 0.000 1.104 103 I CA 1.153 62.387 61.300 -0.109 0.000 1.397 103 I CB -0.085 37.878 38.000 -0.062 0.000 1.072 103 I HN 0.257 nan 8.210 nan 0.000 0.417 104 M N 0.128 119.565 119.600 -0.272 0.000 2.159 104 M HA -0.205 4.276 4.480 0.001 0.000 0.263 104 M C 2.173 178.307 176.300 -0.276 0.000 1.063 104 M CA 1.681 56.769 55.300 -0.353 0.000 1.110 104 M CB -0.377 32.042 32.600 -0.301 0.000 1.374 104 M HN 0.088 nan 8.290 nan 0.000 0.411 105 K N -0.145 120.083 120.400 -0.287 0.000 2.152 105 K HA -0.123 4.198 4.320 0.001 0.000 0.206 105 K C 1.814 178.431 176.600 0.028 0.000 1.048 105 K CA 1.129 57.264 56.287 -0.254 0.000 0.933 105 K CB -0.229 32.123 32.500 -0.247 0.000 0.721 105 K HN 0.191 nan 8.250 nan 0.000 0.447 106 V N 1.567 121.472 119.914 -0.014 0.000 2.719 106 V HA -0.075 4.046 4.120 0.001 0.000 0.252 106 V C 1.043 177.183 176.094 0.078 0.000 1.065 106 V CA 0.818 63.141 62.300 0.039 0.000 1.086 106 V CB -0.212 31.606 31.823 -0.009 0.000 0.700 106 V HN 0.195 nan 8.190 nan 0.000 0.467 107 L N 1.630 122.868 121.223 0.026 0.000 2.290 107 L HA 0.375 4.715 4.340 0.001 0.000 0.284 107 L C -0.017 176.975 176.870 0.203 0.000 1.078 107 L CA 0.032 54.953 54.840 0.135 0.000 0.815 107 L CB 0.489 42.505 42.059 -0.071 0.000 1.162 107 L HN 0.145 nan 8.230 nan 0.000 0.435 108 N N 3.131 122.035 118.700 0.340 0.000 2.648 108 N HA 0.255 4.995 4.740 0.001 0.000 0.261 108 N C -1.440 174.047 175.510 -0.038 0.000 1.138 108 N CA -0.316 52.828 53.050 0.157 0.000 0.804 108 N CB 0.473 39.070 38.487 0.185 0.000 1.237 108 N HN 0.544 nan 8.380 nan 0.000 0.532 109 H N 2.934 121.850 119.070 -0.256 0.000 3.038 109 H HA 0.371 4.928 4.556 0.001 0.000 0.362 109 H C -2.383 172.725 175.328 -0.367 0.000 1.167 109 H CA -1.298 54.379 56.048 -0.618 0.000 1.197 109 H CB 2.677 31.979 29.762 -0.768 0.000 1.840 109 H HN 0.226 nan 8.280 nan 0.000 0.540 110 P HA 0.026 nan 4.420 nan 0.000 0.233 110 P C -0.147 177.134 177.300 -0.032 0.000 1.167 110 P CA 0.721 63.682 63.100 -0.232 0.000 0.770 110 P CB 0.373 31.895 31.700 -0.296 0.000 0.837 111 N N -0.425 118.397 118.700 0.204 0.000 2.328 111 N HA 0.249 4.989 4.740 0.001 0.000 0.247 111 N C -0.139 175.419 175.510 0.079 0.000 1.165 111 N CA -0.104 53.018 53.050 0.120 0.000 0.873 111 N CB 0.274 38.815 38.487 0.090 0.000 1.125 111 N HN 0.136 nan 8.380 nan 0.000 0.513 112 I N 0.629 121.263 120.570 0.107 0.000 2.498 112 I HA 0.256 4.427 4.170 0.001 0.000 0.290 112 I C -0.129 176.035 176.117 0.078 0.000 1.032 112 I CA -1.241 60.129 61.300 0.116 0.000 1.073 112 I CB 2.303 40.380 38.000 0.129 0.000 1.251 112 I HN -0.233 nan 8.210 nan 0.000 0.426 113 V N 6.343 126.318 119.914 0.101 0.000 2.539 113 V HA -0.056 4.064 4.120 0.001 0.000 0.300 113 V C 0.773 176.842 176.094 -0.041 0.000 1.019 113 V CA 0.374 62.702 62.300 0.047 0.000 1.160 113 V CB -0.011 31.863 31.823 0.085 0.000 0.901 113 V HN 0.609 nan 8.190 nan 0.000 0.481 114 K N 4.137 124.458 120.400 -0.132 0.000 2.218 114 K HA 0.313 4.633 4.320 0.001 0.000 0.276 114 K C -0.554 175.782 176.600 -0.440 0.000 1.022 114 K CA -0.704 55.417 56.287 -0.276 0.000 0.946 114 K CB 1.286 33.582 32.500 -0.341 0.000 1.000 114 K HN 0.496 nan 8.250 nan 0.000 0.468 115 L N 4.090 125.136 121.223 -0.295 0.000 2.305 115 L HA 0.217 4.557 4.340 0.001 0.000 0.281 115 L C -0.006 176.799 176.870 -0.110 0.000 1.085 115 L CA 0.386 55.096 54.840 -0.217 0.000 0.813 115 L CB 0.517 42.438 42.059 -0.230 0.000 1.157 115 L HN 0.630 nan 8.230 nan 0.000 0.436 116 F N 1.675 121.748 119.950 0.205 0.000 2.500 116 F HA 0.373 4.901 4.527 0.001 0.000 0.285 116 F C 0.788 176.777 175.800 0.315 0.000 1.088 116 F CA -0.033 58.111 58.000 0.240 0.000 1.432 116 F CB 0.202 39.288 39.000 0.144 0.000 1.131 116 F HN 0.549 nan 8.300 nan 0.000 0.582 117 E N -0.451 120.005 120.200 0.426 0.000 2.390 117 E HA 0.512 4.863 4.350 0.001 0.000 0.280 117 E C -1.929 174.802 176.600 0.219 0.000 0.992 117 E CA -0.493 56.121 56.400 0.356 0.000 0.790 117 E CB 2.539 32.448 29.700 0.349 0.000 1.248 117 E HN -0.250 nan 8.360 nan 0.000 0.447 118 V N 4.295 124.335 119.914 0.210 0.000 2.444 118 V HA 0.498 4.619 4.120 0.001 0.000 0.294 118 V C -0.379 175.813 176.094 0.164 0.000 1.022 118 V CA -0.543 61.840 62.300 0.140 0.000 0.850 118 V CB 1.337 33.217 31.823 0.094 0.000 0.992 118 V HN 0.517 nan 8.190 nan 0.000 0.426 119 I N 4.097 124.775 120.570 0.180 0.000 2.433 119 I HA 0.540 4.711 4.170 0.001 0.000 0.292 119 I C -0.204 176.064 176.117 0.251 0.000 1.001 119 I CA -0.435 60.986 61.300 0.202 0.000 1.119 119 I CB 1.936 40.027 38.000 0.151 0.000 1.289 119 I HN 0.565 nan 8.210 nan 0.000 0.438 120 E N 4.667 124.981 120.200 0.190 0.000 2.199 120 E HA 0.466 4.816 4.350 0.001 0.000 0.265 120 E C -0.727 175.966 176.600 0.154 0.000 0.882 120 E CA -0.630 55.862 56.400 0.154 0.000 0.759 120 E CB 2.550 32.320 29.700 0.116 0.000 1.148 120 E HN 0.707 nan 8.360 nan 0.000 0.412 121 T N -1.073 113.571 114.554 0.150 0.000 2.905 121 T HA 0.251 4.602 4.350 0.001 0.000 0.283 121 T C 0.990 175.732 174.700 0.070 0.000 1.031 121 T CA -0.768 61.405 62.100 0.121 0.000 1.002 121 T CB 1.254 70.218 68.868 0.160 0.000 1.200 121 T HN 0.360 nan 8.240 nan 0.000 0.560 122 E N 0.228 120.463 120.200 0.059 0.000 2.118 122 E HA -0.142 4.209 4.350 0.001 0.000 0.195 122 E C 1.772 178.384 176.600 0.020 0.000 0.992 122 E CA 1.076 57.500 56.400 0.041 0.000 0.804 122 E CB -0.040 29.683 29.700 0.038 0.000 0.741 122 E HN 0.565 nan 8.360 nan 0.000 0.458 123 K N -0.095 120.313 120.400 0.014 0.000 2.308 123 K HA 0.070 4.390 4.320 0.001 0.000 0.197 123 K C 0.068 176.631 176.600 -0.062 0.000 1.049 123 K CA 0.583 56.862 56.287 -0.014 0.000 0.991 123 K CB 0.882 33.380 32.500 -0.003 0.000 0.836 123 K HN -0.064 nan 8.250 nan 0.000 0.500 124 T N 0.822 115.328 114.554 -0.079 0.000 2.916 124 T HA 0.353 4.704 4.350 0.001 0.000 0.298 124 T C -1.597 172.948 174.700 -0.259 0.000 1.031 124 T CA -0.731 61.227 62.100 -0.238 0.000 0.993 124 T CB 2.143 70.783 68.868 -0.381 0.000 1.045 124 T HN -0.114 nan 8.240 nan 0.000 0.454 125 L N 3.441 124.465 121.223 -0.332 0.000 2.296 125 L HA 0.625 4.965 4.340 0.001 0.000 0.286 125 L C -1.710 174.935 176.870 -0.375 0.000 1.023 125 L CA -0.646 54.057 54.840 -0.228 0.000 0.812 125 L CB 0.380 42.325 42.059 -0.190 0.000 1.223 125 L HN 0.607 nan 8.230 nan 0.000 0.421 126 Y N 5.438 125.719 120.300 -0.032 0.000 2.331 126 Y HA 0.576 5.126 4.550 0.001 0.000 0.338 126 Y C -0.439 175.433 175.900 -0.047 0.000 0.992 126 Y CA -0.758 57.316 58.100 -0.042 0.000 1.121 126 Y CB 1.284 39.721 38.460 -0.037 0.000 1.184 126 Y HN 0.370 nan 8.280 nan 0.000 0.469 127 L N 4.613 125.875 121.223 0.064 0.000 2.280 127 L HA 0.534 4.874 4.340 0.001 0.000 0.287 127 L C -0.798 176.082 176.870 0.016 0.000 1.023 127 L CA -1.021 53.834 54.840 0.024 0.000 0.819 127 L CB 1.182 43.229 42.059 -0.020 0.000 1.212 127 L HN 0.348 nan 8.230 nan 0.000 0.420 128 V N 5.479 125.402 119.914 0.015 0.000 2.364 128 V HA 0.458 4.578 4.120 0.001 0.000 0.272 128 V C 0.368 176.541 176.094 0.131 0.000 1.036 128 V CA -0.245 62.051 62.300 -0.005 0.000 0.880 128 V CB 1.152 32.905 31.823 -0.116 0.000 0.991 128 V HN 0.809 nan 8.190 nan 0.000 0.460 129 M N 2.206 121.894 119.600 0.146 0.000 2.667 129 M HA 0.678 5.159 4.480 0.001 0.000 0.286 129 M C -0.406 176.047 176.300 0.256 0.000 1.270 129 M CA -0.878 54.486 55.300 0.106 0.000 0.826 129 M CB 2.081 34.684 32.600 0.004 0.000 1.743 129 M HN 0.490 nan 8.290 nan 0.000 0.460 130 E N 1.318 121.585 120.200 0.113 0.000 2.465 130 E HA -0.034 4.317 4.350 0.001 0.000 0.260 130 E C -1.845 174.928 176.600 0.289 0.000 0.980 130 E CA -0.003 56.576 56.400 0.298 0.000 0.927 130 E CB 0.523 30.290 29.700 0.111 0.000 0.934 130 E HN 0.527 nan 8.360 nan 0.000 0.459 131 Y N 3.611 124.013 120.300 0.171 0.000 2.350 131 Y HA 0.431 4.982 4.550 0.001 0.000 0.340 131 Y C -0.688 175.274 175.900 0.103 0.000 1.006 131 Y CA -1.236 56.930 58.100 0.111 0.000 1.166 131 Y CB 1.061 39.575 38.460 0.091 0.000 1.168 131 Y HN 0.496 nan 8.280 nan 0.000 0.502 132 A N 4.552 127.228 122.820 -0.240 0.000 2.412 132 A HA 0.399 4.719 4.320 0.001 0.000 0.334 132 A C 0.806 178.059 177.584 -0.551 0.000 1.419 132 A CA 0.031 51.899 52.037 -0.282 0.000 0.930 132 A CB -0.324 18.623 19.000 -0.089 0.000 1.149 132 A HN 0.919 nan 8.150 nan 0.000 0.515 133 S N 1.811 117.098 115.700 -0.687 0.000 2.489 133 S HA -0.028 4.443 4.470 0.001 0.000 0.228 133 S C 1.621 176.100 174.600 -0.203 0.000 0.995 133 S CA 1.035 58.844 58.200 -0.651 0.000 0.934 133 S CB -0.161 62.793 63.200 -0.410 0.000 0.771 133 S HN 0.921 nan 8.310 nan 0.000 0.522 134 G N 1.041 109.766 108.800 -0.125 0.000 2.598 134 G HA2 0.424 4.384 3.960 0.001 0.000 0.215 134 G HA3 0.424 4.384 3.960 0.001 0.000 0.215 134 G C 0.943 175.863 174.900 0.033 0.000 1.131 134 G CA 0.151 45.244 45.100 -0.012 0.000 0.785 134 G HN 1.178 nan 8.290 nan 0.000 0.539 135 G N -0.252 108.549 108.800 0.001 0.000 2.632 135 G HA2 -0.193 3.767 3.960 0.001 0.000 0.224 135 G HA3 -0.193 3.767 3.960 0.001 0.000 0.224 135 G C -0.375 174.565 174.900 0.067 0.000 1.341 135 G CA -0.293 44.838 45.100 0.052 0.000 0.880 135 G HN 0.476 nan 8.290 nan 0.000 0.566 136 E N -0.702 119.561 120.200 0.105 0.000 2.343 136 E HA 0.394 4.745 4.350 0.001 0.000 0.269 136 E C 1.482 178.184 176.600 0.169 0.000 1.047 136 E CA -0.267 56.206 56.400 0.121 0.000 0.874 136 E CB 1.832 31.622 29.700 0.151 0.000 1.033 136 E HN 0.384 nan 8.360 nan 0.000 0.409 137 V N 3.152 123.143 119.914 0.128 0.000 2.392 137 V HA -0.278 3.842 4.120 0.001 0.000 0.249 137 V C 1.719 177.948 176.094 0.225 0.000 1.059 137 V CA 1.735 64.114 62.300 0.132 0.000 1.051 137 V CB -0.577 31.279 31.823 0.055 0.000 0.658 137 V HN 0.727 nan 8.190 nan 0.000 0.455 138 F N 1.568 121.581 119.950 0.105 0.000 2.043 138 F HA -0.283 4.245 4.527 0.001 0.000 0.297 138 F C 2.335 178.211 175.800 0.127 0.000 1.121 138 F CA 2.388 60.458 58.000 0.117 0.000 1.199 138 F CB -0.290 38.762 39.000 0.088 0.000 0.968 138 F HN 0.247 nan 8.300 nan 0.000 0.478 139 D N -1.152 119.496 120.400 0.414 0.000 2.178 139 D HA -0.213 4.428 4.640 0.001 0.000 0.202 139 D C 1.922 178.312 176.300 0.152 0.000 0.974 139 D CA 1.244 55.404 54.000 0.267 0.000 0.841 139 D CB -0.669 40.275 40.800 0.240 0.000 0.953 139 D HN 0.444 nan 8.370 nan 0.000 0.478 140 Y N 1.704 122.054 120.300 0.083 0.000 2.181 140 Y HA -0.146 4.404 4.550 0.001 0.000 0.288 140 Y C 2.256 178.214 175.900 0.096 0.000 1.146 140 Y CA 1.203 59.375 58.100 0.121 0.000 1.164 140 Y CB -0.336 38.196 38.460 0.120 0.000 0.982 140 Y HN -0.127 nan 8.280 nan 0.000 0.515 141 L N -1.256 120.107 121.223 0.234 0.000 2.046 141 L HA -0.232 4.109 4.340 0.001 0.000 0.208 141 L C 2.325 179.145 176.870 -0.084 0.000 1.077 141 L CA 1.132 56.018 54.840 0.076 0.000 0.747 141 L CB -0.781 41.287 42.059 0.015 0.000 0.896 141 L HN 0.118 nan 8.230 nan 0.000 0.432 142 V N 0.127 119.940 119.914 -0.168 0.000 2.295 142 V HA -0.297 3.824 4.120 0.001 0.000 0.246 142 V C 2.742 178.730 176.094 -0.176 0.000 1.049 142 V CA 1.889 64.091 62.300 -0.163 0.000 1.024 142 V CB -0.906 30.841 31.823 -0.126 0.000 0.648 142 V HN 0.490 nan 8.190 nan 0.000 0.447 143 A N -1.339 121.330 122.820 -0.251 0.000 1.969 143 A HA -0.187 4.134 4.320 0.001 0.000 0.218 143 A C 1.950 179.153 177.584 -0.634 0.000 1.169 143 A CA 1.603 53.367 52.037 -0.455 0.000 0.635 143 A CB -0.474 18.165 19.000 -0.601 0.000 0.810 143 A HN 0.718 nan 8.150 nan 0.000 0.445 144 H N -2.472 116.377 119.070 -0.370 0.000 2.755 144 H HA 0.280 4.837 4.556 0.001 0.000 0.273 144 H C 1.738 176.780 175.328 -0.478 0.000 1.055 144 H CA 0.675 56.452 56.048 -0.451 0.000 1.191 144 H CB 0.652 30.046 29.762 -0.614 0.000 1.536 144 H HN 0.580 nan 8.280 nan 0.000 0.529 145 G N 1.442 110.112 108.800 -0.217 0.000 4.526 145 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 145 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 145 G C 0.045 175.042 174.900 0.161 0.000 1.428 145 G CA 0.596 45.633 45.100 -0.105 0.000 0.928 145 G HN 0.517 nan 8.290 nan 0.000 0.639 146 W N -1.635 119.661 121.300 -0.007 0.000 2.874 146 W HA 0.816 5.476 4.660 0.001 0.000 0.403 146 W C -0.628 175.920 176.519 0.049 0.000 1.144 146 W CA -1.354 55.994 57.345 0.004 0.000 1.175 146 W CB 0.433 29.860 29.460 -0.055 0.000 1.483 146 W HN 0.326 nan 8.180 nan 0.000 0.591 147 M N 2.127 121.908 119.600 0.302 0.000 2.456 147 M HA 0.408 4.888 4.480 0.001 0.000 0.324 147 M C -0.126 176.372 176.300 0.329 0.000 1.124 147 M CA -0.885 54.535 55.300 0.201 0.000 0.959 147 M CB 1.986 34.691 32.600 0.176 0.000 1.692 147 M HN 0.374 nan 8.290 nan 0.000 0.444 148 K N 1.163 121.697 120.400 0.223 0.000 2.276 148 K HA 0.040 4.360 4.320 0.001 0.000 0.259 148 K C 0.688 177.408 176.600 0.199 0.000 1.001 148 K CA -0.053 56.368 56.287 0.224 0.000 0.927 148 K CB 0.713 33.296 32.500 0.137 0.000 0.969 148 K HN 0.654 nan 8.250 nan 0.000 0.490 149 E N 1.447 121.774 120.200 0.212 0.000 2.110 149 E HA -0.202 4.149 4.350 0.001 0.000 0.193 149 E C 1.453 178.120 176.600 0.111 0.000 0.988 149 E CA 1.116 57.687 56.400 0.284 0.000 0.804 149 E CB 0.140 30.064 29.700 0.374 0.000 0.745 149 E HN 0.346 nan 8.360 nan 0.000 0.458 150 K N 1.022 121.440 120.400 0.030 0.000 2.063 150 K HA -0.198 4.123 4.320 0.001 0.000 0.208 150 K C 1.951 178.548 176.600 -0.004 0.000 1.048 150 K CA 1.173 57.437 56.287 -0.038 0.000 0.928 150 K CB -0.399 32.085 32.500 -0.027 0.000 0.713 150 K HN 0.287 nan 8.250 nan 0.000 0.442 151 E N 0.567 120.792 120.200 0.043 0.000 2.072 151 E HA -0.067 4.284 4.350 0.001 0.000 0.190 151 E C 1.921 178.569 176.600 0.080 0.000 0.982 151 E CA 0.763 57.189 56.400 0.044 0.000 0.803 151 E CB 0.027 29.751 29.700 0.040 0.000 0.755 151 E HN 0.206 nan 8.360 nan 0.000 0.453 152 A N 1.922 124.832 122.820 0.150 0.000 1.908 152 A HA -0.230 4.091 4.320 0.001 0.000 0.218 152 A C 2.229 180.004 177.584 0.318 0.000 1.181 152 A CA 1.714 53.892 52.037 0.237 0.000 0.627 152 A CB -0.638 18.550 19.000 0.313 0.000 0.818 152 A HN 0.263 nan 8.150 nan 0.000 0.445 153 R N -0.388 120.209 120.500 0.163 0.000 2.081 153 R HA -0.080 4.261 4.340 0.001 0.000 0.235 153 R C 2.285 178.619 176.300 0.056 0.000 1.131 153 R CA 1.461 57.528 56.100 -0.055 0.000 0.960 153 R CB -0.446 29.523 30.300 -0.551 0.000 0.856 153 R HN 0.420 nan 8.270 nan 0.000 0.436 154 A N 1.189 124.036 122.820 0.045 0.000 1.883 154 A HA -0.199 4.121 4.320 0.001 0.000 0.217 154 A C 2.044 179.661 177.584 0.056 0.000 1.186 154 A CA 1.837 53.901 52.037 0.046 0.000 0.624 154 A CB -0.377 18.641 19.000 0.030 0.000 0.822 154 A HN 0.265 nan 8.150 nan 0.000 0.444 155 K N -1.373 119.074 120.400 0.078 0.000 2.057 155 K HA -0.036 4.284 4.320 0.001 0.000 0.207 155 K C 1.595 178.287 176.600 0.155 0.000 1.049 155 K CA 1.432 57.767 56.287 0.079 0.000 0.931 155 K CB -0.458 32.077 32.500 0.058 0.000 0.714 155 K HN 0.456 nan 8.250 nan 0.000 0.440 156 F N 1.303 121.298 119.950 0.074 0.000 2.259 156 F HA -0.028 4.500 4.527 0.001 0.000 0.298 156 F C 1.799 177.654 175.800 0.091 0.000 1.088 156 F CA 1.048 59.114 58.000 0.110 0.000 1.358 156 F CB 0.060 39.214 39.000 0.256 0.000 1.040 156 F HN -0.103 nan 8.300 nan 0.000 0.505 157 R N -0.139 120.422 120.500 0.101 0.000 2.091 157 R HA -0.213 4.127 4.340 0.001 0.000 0.238 157 R C 2.173 178.431 176.300 -0.071 0.000 1.136 157 R CA 2.037 58.120 56.100 -0.028 0.000 0.959 157 R CB -0.500 29.750 30.300 -0.083 0.000 0.856 157 R HN 0.423 nan 8.270 nan 0.000 0.437 158 Q N 0.165 119.938 119.800 -0.044 0.000 2.083 158 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 158 Q C 2.199 178.139 176.000 -0.099 0.000 0.969 158 Q CA 1.197 56.978 55.803 -0.038 0.000 0.838 158 Q CB -0.063 28.665 28.738 -0.016 0.000 0.900 158 Q HN 0.361 nan 8.270 nan 0.000 0.436 159 I N 0.049 120.530 120.570 -0.148 0.000 2.208 159 I HA -0.269 3.902 4.170 0.001 0.000 0.245 159 I C 2.173 178.105 176.117 -0.309 0.000 1.097 159 I CA 0.908 62.075 61.300 -0.222 0.000 1.363 159 I CB -0.224 37.648 38.000 -0.213 0.000 1.051 159 I HN 0.036 nan 8.210 nan 0.000 0.413 160 V N -0.344 119.331 119.914 -0.398 0.000 2.379 160 V HA -0.262 3.859 4.120 0.001 0.000 0.245 160 V C 2.580 178.573 176.094 -0.168 0.000 1.044 160 V CA 2.072 64.176 62.300 -0.326 0.000 1.036 160 V CB -0.399 31.223 31.823 -0.335 0.000 0.664 160 V HN 0.464 nan 8.190 nan 0.000 0.453 161 S N 0.010 115.641 115.700 -0.115 0.000 2.359 161 S HA -0.218 4.253 4.470 0.001 0.000 0.224 161 S C 2.159 176.658 174.600 -0.168 0.000 1.035 161 S CA 1.817 60.008 58.200 -0.017 0.000 1.018 161 S CB -0.348 62.910 63.200 0.096 0.000 0.876 161 S HN 0.609 nan 8.310 nan 0.000 0.448 162 A N 0.678 123.258 122.820 -0.401 0.000 1.877 162 A HA -0.024 4.296 4.320 0.001 0.000 0.216 162 A C 2.361 179.763 177.584 -0.304 0.000 1.186 162 A CA 1.949 53.568 52.037 -0.697 0.000 0.620 162 A CB -1.064 17.654 19.000 -0.470 0.000 0.822 162 A HN 0.476 nan 8.150 nan 0.000 0.443 163 V N 0.063 119.829 119.914 -0.248 0.000 2.548 163 V HA -0.205 3.916 4.120 0.001 0.000 0.249 163 V C 2.704 178.543 176.094 -0.425 0.000 1.055 163 V CA 1.920 64.052 62.300 -0.280 0.000 1.065 163 V CB -0.619 31.040 31.823 -0.274 0.000 0.681 163 V HN 0.671 nan 8.190 nan 0.000 0.462 164 Q N -0.367 119.290 119.800 -0.239 0.000 2.119 164 Q HA -0.242 4.099 4.340 0.001 0.000 0.201 164 Q C 2.225 178.222 176.000 -0.005 0.000 0.972 164 Q CA 1.991 57.723 55.803 -0.118 0.000 0.847 164 Q CB -0.308 28.444 28.738 0.024 0.000 0.903 164 Q HN 0.749 nan 8.270 nan 0.000 0.433 165 Y N 0.554 120.808 120.300 -0.076 0.000 2.165 165 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 165 Y C 2.418 178.316 175.900 -0.003 0.000 1.155 165 Y CA 1.688 59.799 58.100 0.019 0.000 1.164 165 Y CB -0.678 37.834 38.460 0.087 0.000 0.978 165 Y HN 0.211 nan 8.280 nan 0.000 0.513 166 C N 0.370 119.561 119.300 -0.182 0.000 2.413 166 C HA -0.230 4.231 4.460 0.001 0.000 0.276 166 C C 2.531 177.496 174.990 -0.043 0.000 1.236 166 C CA 1.757 60.681 59.018 -0.157 0.000 1.735 166 C CB -1.666 26.123 27.740 0.081 0.000 2.031 166 C HN 0.685 nan 8.230 nan 0.000 0.474 167 H N -0.125 118.941 119.070 -0.007 0.000 2.387 167 H HA -0.177 4.379 4.556 0.001 0.000 0.299 167 H C 2.430 177.598 175.328 -0.267 0.000 1.090 167 H CA 1.262 57.341 56.048 0.052 0.000 1.332 167 H CB -0.148 29.712 29.762 0.163 0.000 1.386 167 H HN 0.618 nan 8.280 nan 0.000 0.516 168 Q N 0.833 120.533 119.800 -0.168 0.000 2.096 168 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 168 Q C 1.621 177.245 176.000 -0.626 0.000 0.982 168 Q CA 0.978 56.578 55.803 -0.337 0.000 0.850 168 Q CB 0.124 28.796 28.738 -0.110 0.000 0.901 168 Q HN 0.344 nan 8.270 nan 0.000 0.422 169 K N -0.035 120.064 120.400 -0.503 0.000 2.551 169 K HA -0.022 4.298 4.320 0.001 0.000 0.192 169 K C -0.504 175.937 176.600 -0.266 0.000 1.027 169 K CA 0.128 56.200 56.287 -0.359 0.000 1.059 169 K CB 0.172 32.431 32.500 -0.401 0.000 0.831 169 K HN 0.178 nan 8.250 nan 0.000 0.508 170 F N -0.270 119.471 119.950 -0.348 0.000 3.080 170 F HA -0.229 4.299 4.527 0.001 0.000 0.292 170 F C -0.016 175.378 175.800 -0.677 0.000 0.891 170 F CA 0.267 57.720 58.000 -0.912 0.000 1.086 170 F CB -2.259 36.214 39.000 -0.877 0.000 1.095 170 F HN -0.010 nan 8.300 nan 0.000 0.633 171 I N 0.052 120.623 120.570 0.002 0.000 2.498 171 I HA 0.599 4.770 4.170 0.001 0.000 0.290 171 I C -0.212 176.243 176.117 0.564 0.000 1.032 171 I CA -1.334 60.123 61.300 0.261 0.000 1.073 171 I CB 1.934 40.015 38.000 0.136 0.000 1.251 171 I HN -0.067 nan 8.210 nan 0.000 0.426 172 V N 2.348 122.572 119.914 0.517 0.000 2.513 172 V HA 0.410 4.530 4.120 0.001 0.000 0.299 172 V C 0.627 176.926 176.094 0.341 0.000 1.035 172 V CA -0.416 62.127 62.300 0.404 0.000 0.889 172 V CB 1.504 33.442 31.823 0.192 0.000 0.988 172 V HN 0.816 nan 8.190 nan 0.000 0.440 173 H N 4.109 123.309 119.070 0.217 0.000 2.329 173 H HA 0.132 4.689 4.556 0.001 0.000 0.306 173 H C 1.482 176.855 175.328 0.075 0.000 1.062 173 H CA 1.836 57.934 56.048 0.083 0.000 1.364 173 H CB 0.350 30.066 29.762 -0.078 0.000 1.409 173 H HN 0.848 nan 8.280 nan 0.000 0.519 174 R N -0.285 120.424 120.500 0.348 0.000 3.994 174 R HA -0.189 4.151 4.340 0.001 0.000 0.403 174 R C -0.581 175.919 176.300 0.334 0.000 1.126 174 R CA 1.153 57.417 56.100 0.274 0.000 1.143 174 R CB -1.467 28.964 30.300 0.220 0.000 1.695 174 R HN 0.332 nan 8.270 nan 0.000 0.555 175 D N -0.030 120.628 120.400 0.429 0.000 2.940 175 D HA 0.203 4.844 4.640 0.001 0.000 0.366 175 D C -0.652 175.618 176.300 -0.050 0.000 1.446 175 D CA -0.252 53.862 54.000 0.190 0.000 0.780 175 D CB 0.409 41.229 40.800 0.032 0.000 1.206 175 D HN 0.114 nan 8.370 nan 0.000 0.454 176 L N 2.069 123.160 121.223 -0.220 0.000 2.500 176 L HA 0.223 4.564 4.340 0.001 0.000 0.272 176 L C 0.586 177.154 176.870 -0.503 0.000 1.149 176 L CA 0.588 55.155 54.840 -0.455 0.000 0.897 176 L CB 0.029 41.877 42.059 -0.352 0.000 1.178 176 L HN 0.118 nan 8.230 nan 0.000 0.473 177 K N 1.858 121.904 120.400 -0.590 0.000 2.615 177 K HA 0.585 4.906 4.320 0.001 0.000 0.291 177 K C 0.194 176.561 176.600 -0.387 0.000 1.017 177 K CA -0.449 55.238 56.287 -1.001 0.000 0.882 177 K CB 1.183 32.981 32.500 -1.170 0.000 1.522 177 K HN 0.172 nan 8.250 nan 0.000 0.412 178 A N 0.879 123.617 122.820 -0.136 0.000 1.948 178 A HA -0.197 4.124 4.320 0.001 0.000 0.220 178 A C 1.611 179.263 177.584 0.114 0.000 1.177 178 A CA 2.141 54.252 52.037 0.123 0.000 0.636 178 A CB -0.861 18.346 19.000 0.346 0.000 0.815 178 A HN 0.821 nan 8.150 nan 0.000 0.449 179 E N 0.047 120.283 120.200 0.061 0.000 2.204 179 E HA -0.105 4.245 4.350 0.001 0.000 0.194 179 E C 1.218 177.793 176.600 -0.041 0.000 0.989 179 E CA 1.306 57.706 56.400 -0.001 0.000 0.824 179 E CB -0.292 29.335 29.700 -0.123 0.000 0.756 179 E HN 0.815 nan 8.360 nan 0.000 0.477 180 N N -0.267 118.377 118.700 -0.093 0.000 2.270 180 N HA 0.143 4.883 4.740 0.001 0.000 0.198 180 N C -0.693 174.759 175.510 -0.096 0.000 1.117 180 N CA -0.153 52.835 53.050 -0.102 0.000 0.845 180 N CB 0.482 38.882 38.487 -0.145 0.000 0.980 180 N HN 0.012 nan 8.380 nan 0.000 0.486 181 L N 2.102 123.285 121.223 -0.066 0.000 2.262 181 L HA 0.433 4.773 4.340 0.001 0.000 0.288 181 L C -0.449 176.415 176.870 -0.011 0.000 1.035 181 L CA -0.427 54.384 54.840 -0.048 0.000 0.820 181 L CB 1.112 43.147 42.059 -0.041 0.000 1.204 181 L HN -0.055 nan 8.230 nan 0.000 0.424 182 L N 4.147 125.363 121.223 -0.011 0.000 2.352 182 L HA 0.601 4.941 4.340 0.001 0.000 0.269 182 L C -0.403 176.452 176.870 -0.026 0.000 1.034 182 L CA -0.788 54.049 54.840 -0.004 0.000 0.806 182 L CB 1.777 43.838 42.059 0.003 0.000 1.244 182 L HN 0.454 nan 8.230 nan 0.000 0.447 183 L N 1.154 122.357 121.223 -0.034 0.000 2.362 183 L HA 0.362 4.702 4.340 0.001 0.000 0.275 183 L C -0.614 176.219 176.870 -0.062 0.000 0.998 183 L CA -0.859 53.948 54.840 -0.056 0.000 0.820 183 L CB 1.925 43.942 42.059 -0.070 0.000 1.270 183 L HN 0.627 nan 8.230 nan 0.000 0.415 184 D N 2.132 122.498 120.400 -0.055 0.000 2.451 184 D HA 0.265 4.906 4.640 0.001 0.000 0.259 184 D C 0.999 177.269 176.300 -0.051 0.000 1.201 184 D CA -0.253 53.708 54.000 -0.064 0.000 1.028 184 D CB 1.093 41.879 40.800 -0.023 0.000 1.095 184 D HN 0.466 nan 8.370 nan 0.000 0.539 185 A N -0.234 122.560 122.820 -0.043 0.000 1.978 185 A HA -0.177 4.144 4.320 0.001 0.000 0.220 185 A C 1.337 178.921 177.584 0.000 0.000 1.170 185 A CA 1.573 53.601 52.037 -0.015 0.000 0.636 185 A CB -0.614 18.391 19.000 0.008 0.000 0.810 185 A HN 0.556 nan 8.150 nan 0.000 0.448 186 D N -0.986 119.413 120.400 -0.001 0.000 2.319 186 D HA 0.116 4.757 4.640 0.001 0.000 0.230 186 D C 0.479 176.770 176.300 -0.016 0.000 1.094 186 D CA 0.186 54.184 54.000 -0.003 0.000 0.856 186 D CB 0.209 41.009 40.800 -0.000 0.000 0.915 186 D HN 0.220 nan 8.370 nan 0.000 0.517 187 M N -0.097 119.488 119.600 -0.026 0.000 2.751 187 M HA -0.212 4.269 4.480 0.001 0.000 0.199 187 M C -0.642 175.617 176.300 -0.069 0.000 0.550 187 M CA 0.501 55.769 55.300 -0.054 0.000 0.640 187 M CB -2.097 30.473 32.600 -0.050 0.000 2.351 187 M HN 0.040 nan 8.290 nan 0.000 0.613 188 N N 0.618 119.290 118.700 -0.047 0.000 2.508 188 N HA 0.463 5.204 4.740 0.001 0.000 0.285 188 N C 0.303 175.787 175.510 -0.043 0.000 1.144 188 N CA -0.508 52.517 53.050 -0.041 0.000 0.978 188 N CB 1.173 39.644 38.487 -0.026 0.000 1.180 188 N HN 0.225 nan 8.380 nan 0.000 0.484 189 I N 1.628 122.176 120.570 -0.038 0.000 2.588 189 I HA 0.039 4.210 4.170 0.001 0.000 0.283 189 I C 0.419 176.527 176.117 -0.015 0.000 1.119 189 I CA 0.229 61.508 61.300 -0.035 0.000 1.419 189 I CB 0.228 38.206 38.000 -0.036 0.000 1.394 189 I HN 0.148 nan 8.210 nan 0.000 0.562 190 K N 7.660 128.054 120.400 -0.009 0.000 2.535 190 K HA 0.502 4.822 4.320 0.001 0.000 0.253 190 K C -0.582 176.033 176.600 0.024 0.000 0.953 190 K CA -0.610 55.688 56.287 0.019 0.000 0.863 190 K CB 2.072 34.589 32.500 0.028 0.000 1.111 190 K HN 0.438 nan 8.250 nan 0.000 0.431 191 I N 1.863 122.456 120.570 0.039 0.000 2.588 191 I HA 0.022 4.192 4.170 0.001 0.000 0.283 191 I C 1.206 177.412 176.117 0.149 0.000 1.119 191 I CA 0.130 61.448 61.300 0.029 0.000 1.419 191 I CB 1.280 39.274 38.000 -0.011 0.000 1.394 191 I HN 0.710 nan 8.210 nan 0.000 0.562 192 A N 4.186 127.052 122.820 0.077 0.000 2.080 192 A HA 0.081 4.401 4.320 0.001 0.000 0.211 192 A C 0.555 178.200 177.584 0.102 0.000 1.708 192 A CA 0.225 52.343 52.037 0.133 0.000 0.825 192 A CB -0.008 19.026 19.000 0.055 0.000 1.261 192 A HN 0.667 nan 8.150 nan 0.000 0.573 193 D N -0.227 120.135 120.400 -0.064 0.000 2.428 193 D HA 0.392 5.032 4.640 0.001 0.000 0.221 193 D C -0.819 175.249 176.300 -0.387 0.000 1.123 193 D CA -0.528 53.402 54.000 -0.117 0.000 0.869 193 D CB -0.079 40.643 40.800 -0.129 0.000 1.032 193 D HN 0.160 nan 8.370 nan 0.000 0.506 194 F N 1.867 121.684 119.950 -0.222 0.000 2.663 194 F HA 0.292 4.819 4.527 0.001 0.000 0.299 194 F C 2.199 177.883 175.800 -0.194 0.000 1.143 194 F CA -0.343 57.465 58.000 -0.320 0.000 1.387 194 F CB 0.468 39.348 39.000 -0.201 0.000 1.019 194 F HN 0.540 nan 8.300 nan 0.000 0.523 195 G N -0.646 108.096 108.800 -0.096 0.000 2.471 195 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 195 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 195 G C 1.375 176.373 174.900 0.164 0.000 1.125 195 G CA 0.335 45.419 45.100 -0.027 0.000 0.775 195 G HN 0.462 nan 8.290 nan 0.000 0.548 196 F N 0.873 120.771 119.950 -0.088 0.000 2.695 196 F HA 0.234 4.762 4.527 0.001 0.000 0.303 196 F C 0.967 176.747 175.800 -0.033 0.000 1.091 196 F CA -0.847 57.123 58.000 -0.051 0.000 1.300 196 F CB 0.612 39.587 39.000 -0.041 0.000 1.071 196 F HN -0.037 nan 8.300 nan 0.000 0.578 197 S N 0.814 116.590 115.700 0.128 0.000 2.593 197 S HA 0.139 4.609 4.470 0.001 0.000 0.269 197 S C -0.227 174.453 174.600 0.133 0.000 1.334 197 S CA -0.156 58.118 58.200 0.124 0.000 1.015 197 S CB 0.988 64.289 63.200 0.168 0.000 0.912 197 S HN 0.234 nan 8.310 nan 0.000 0.541 198 N N 0.445 119.237 118.700 0.153 0.000 2.484 198 N HA 0.252 4.993 4.740 0.001 0.000 0.269 198 N C -1.646 173.962 175.510 0.163 0.000 1.237 198 N CA -0.608 52.514 53.050 0.121 0.000 0.838 198 N CB 1.373 39.908 38.487 0.079 0.000 1.593 198 N HN 0.506 nan 8.380 nan 0.000 0.485 199 E N 0.528 120.782 120.200 0.091 0.000 2.392 199 E HA 0.401 4.752 4.350 0.001 0.000 0.259 199 E C -0.582 176.081 176.600 0.105 0.000 1.108 199 E CA 0.159 56.586 56.400 0.045 0.000 0.916 199 E CB 0.503 30.178 29.700 -0.041 0.000 0.989 199 E HN 0.425 nan 8.360 nan 0.000 0.432 200 F N -2.033 117.887 119.950 -0.050 0.000 2.643 200 F HA 0.708 5.235 4.527 0.001 0.000 0.314 200 F C -0.955 174.737 175.800 -0.180 0.000 1.096 200 F CA -1.059 56.867 58.000 -0.123 0.000 0.953 200 F CB 1.550 40.458 39.000 -0.152 0.000 1.345 200 F HN 0.242 nan 8.300 nan 0.000 0.468 201 T N -0.803 113.732 114.554 -0.032 0.000 2.985 201 T HA 0.338 4.689 4.350 0.001 0.000 0.315 201 T C 0.240 174.966 174.700 0.044 0.000 1.001 201 T CA -0.467 61.526 62.100 -0.178 0.000 1.016 201 T CB 0.164 68.924 68.868 -0.178 0.000 0.993 201 T HN 0.675 nan 8.240 nan 0.000 0.454 202 F N 2.215 122.302 119.950 0.229 0.000 2.158 202 F HA -0.192 4.335 4.527 0.001 0.000 0.299 202 F C 2.601 178.455 175.800 0.091 0.000 1.060 202 F CA 1.760 59.887 58.000 0.212 0.000 1.284 202 F CB -0.273 38.848 39.000 0.201 0.000 1.035 202 F HN 0.763 nan 8.300 nan 0.000 0.496 203 G N -1.197 107.733 108.800 0.215 0.000 2.598 203 G HA2 -0.124 3.837 3.960 0.001 0.000 0.215 203 G HA3 -0.124 3.837 3.960 0.001 0.000 0.215 203 G C 0.400 175.338 174.900 0.064 0.000 1.131 203 G CA 0.151 45.319 45.100 0.114 0.000 0.785 203 G HN 0.185 nan 8.290 nan 0.000 0.539 204 N N 0.951 119.683 118.700 0.052 0.000 2.518 204 N HA 0.263 5.004 4.740 0.001 0.000 0.254 204 N C -0.591 174.904 175.510 -0.024 0.000 0.979 204 N CA -0.236 52.816 53.050 0.003 0.000 0.930 204 N CB 1.811 40.286 38.487 -0.019 0.000 1.152 204 N HN 0.150 nan 8.380 nan 0.000 0.505 205 K N 1.320 121.689 120.400 -0.052 0.000 2.258 205 K HA 0.291 4.612 4.320 0.001 0.000 0.264 205 K C 0.206 176.657 176.600 -0.249 0.000 1.007 205 K CA -0.417 55.790 56.287 -0.133 0.000 0.941 205 K CB 1.076 33.526 32.500 -0.084 0.000 0.966 205 K HN 0.185 nan 8.250 nan 0.000 0.480 206 L N 1.693 122.604 121.223 -0.520 0.000 2.399 206 L HA 0.103 4.444 4.340 0.001 0.000 0.265 206 L C 0.828 177.325 176.870 -0.622 0.000 1.089 206 L CA 0.575 55.014 54.840 -0.669 0.000 0.802 206 L CB 1.250 42.704 42.059 -1.008 0.000 1.180 206 L HN 0.786 nan 8.230 nan 0.000 0.454 207 D N -0.950 119.164 120.400 -0.477 0.000 2.480 207 D HA 0.003 4.643 4.640 0.001 0.000 0.243 207 D C 0.054 175.762 176.300 -0.986 0.000 1.120 207 D CA 0.267 53.980 54.000 -0.478 0.000 0.835 207 D CB 0.816 41.456 40.800 -0.266 0.000 1.204 207 D HN 0.460 nan 8.370 nan 0.000 0.513 208 T N 0.481 114.631 114.554 -0.673 0.000 2.869 208 T HA 0.280 4.631 4.350 0.001 0.000 0.295 208 T C 0.196 174.498 174.700 -0.664 0.000 0.987 208 T CA -0.131 61.592 62.100 -0.628 0.000 1.109 208 T CB 0.646 69.329 68.868 -0.309 0.000 0.932 208 T HN -0.054 nan 8.240 nan 0.000 0.518 209 F N 1.610 121.517 119.950 -0.071 0.000 2.942 209 F HA 0.265 4.793 4.527 0.001 0.000 0.324 209 F C 1.202 176.840 175.800 -0.270 0.000 1.265 209 F CA -1.222 56.681 58.000 -0.163 0.000 1.255 209 F CB -0.136 38.777 39.000 -0.145 0.000 1.048 209 F HN 0.577 nan 8.300 nan 0.000 0.512 210 C N -0.470 118.666 119.300 -0.274 0.000 2.534 210 C HA 0.970 5.431 4.460 0.001 0.000 0.385 210 C C 0.767 175.589 174.990 -0.280 0.000 1.264 210 C CA -0.259 58.455 59.018 -0.508 0.000 2.342 210 C CB 0.366 27.355 27.740 -1.251 0.000 2.564 210 C HN 0.788 nan 8.230 nan 0.000 0.603 211 G N 1.155 109.932 108.800 -0.038 0.000 2.321 211 G HA2 0.514 4.474 3.960 0.001 0.000 0.296 211 G HA3 0.514 4.474 3.960 0.001 0.000 0.296 211 G C -1.473 173.573 174.900 0.243 0.000 1.287 211 G CA -0.567 44.647 45.100 0.189 0.000 0.846 211 G HN 0.916 nan 8.290 nan 0.000 0.508 212 S N 1.378 117.203 115.700 0.209 0.000 2.449 212 S HA 0.538 5.008 4.470 0.001 0.000 0.310 212 S C -1.612 173.140 174.600 0.252 0.000 1.096 212 S CA -1.016 57.316 58.200 0.220 0.000 1.095 212 S CB 2.337 65.671 63.200 0.222 0.000 1.007 212 S HN 0.357 nan 8.310 nan 0.000 0.474 213 P HA -0.105 nan 4.420 nan 0.000 0.216 213 P C -1.609 175.921 177.300 0.383 0.000 1.157 213 P CA 1.345 64.636 63.100 0.319 0.000 0.880 213 P CB -0.901 30.997 31.700 0.330 0.000 0.791 214 P HA -0.131 nan 4.420 nan 0.000 0.220 214 P C 0.833 178.185 177.300 0.087 0.000 1.148 214 P CA 1.451 64.628 63.100 0.129 0.000 0.803 214 P CB -0.477 31.178 31.700 -0.075 0.000 0.782 215 Y N -1.485 118.978 120.300 0.273 0.000 2.444 215 Y HA 0.424 4.975 4.550 0.001 0.000 0.249 215 Y C 1.287 177.398 175.900 0.353 0.000 1.134 215 Y CA -0.522 57.747 58.100 0.281 0.000 1.261 215 Y CB -0.299 38.264 38.460 0.172 0.000 1.143 215 Y HN -0.192 nan 8.280 nan 0.000 0.523 216 A N 1.269 124.307 122.820 0.364 0.000 2.401 216 A HA 0.640 4.960 4.320 0.001 0.000 0.259 216 A C 0.519 178.045 177.584 -0.098 0.000 1.103 216 A CA -0.220 51.854 52.037 0.062 0.000 0.789 216 A CB -0.107 18.709 19.000 -0.307 0.000 1.035 216 A HN 0.308 nan 8.150 nan 0.000 0.491 217 A N 4.247 126.844 122.820 -0.371 0.000 2.466 217 A HA 0.499 4.819 4.320 0.001 0.000 0.238 217 A C -0.936 176.253 177.584 -0.657 0.000 1.074 217 A CA -0.814 50.665 52.037 -0.930 0.000 0.774 217 A CB -0.192 18.481 19.000 -0.546 0.000 1.015 217 A HN 0.658 nan 8.150 nan 0.000 0.498 218 P HA -0.238 nan 4.420 nan 0.000 0.215 218 P C 1.150 178.318 177.300 -0.219 0.000 1.157 218 P CA 1.729 64.601 63.100 -0.380 0.000 0.868 218 P CB -0.098 31.299 31.700 -0.504 0.000 0.788 219 E N 0.627 120.653 120.200 -0.290 0.000 2.273 219 E HA -0.170 4.180 4.350 0.001 0.000 0.198 219 E C 1.947 178.398 176.600 -0.249 0.000 1.002 219 E CA 1.105 57.379 56.400 -0.210 0.000 0.828 219 E CB -1.185 28.427 29.700 -0.146 0.000 0.747 219 E HN 0.321 nan 8.360 nan 0.000 0.491 220 L N -0.794 120.238 121.223 -0.319 0.000 2.162 220 L HA 0.032 4.372 4.340 0.001 0.000 0.205 220 L C 2.405 179.034 176.870 -0.400 0.000 1.086 220 L CA 0.584 55.222 54.840 -0.336 0.000 0.778 220 L CB -0.464 41.358 42.059 -0.394 0.000 0.928 220 L HN -0.072 nan 8.230 nan 0.000 0.446 221 F N 1.156 120.945 119.950 -0.269 0.000 2.250 221 F HA -0.220 4.307 4.527 0.001 0.000 0.301 221 F C 2.301 177.935 175.800 -0.277 0.000 1.077 221 F CA 1.196 59.057 58.000 -0.232 0.000 1.348 221 F CB -0.343 38.533 39.000 -0.207 0.000 1.040 221 F HN 0.284 nan 8.300 nan 0.000 0.509 222 Q N -0.174 119.534 119.800 -0.153 0.000 2.189 222 Q HA 0.317 4.658 4.340 0.001 0.000 0.221 222 Q C 1.094 176.865 176.000 -0.382 0.000 0.848 222 Q CA 0.299 55.979 55.803 -0.205 0.000 1.007 222 Q CB 0.188 28.842 28.738 -0.140 0.000 1.116 222 Q HN 0.236 nan 8.270 nan 0.000 0.481 223 G N 2.174 110.512 108.800 -0.770 0.000 2.441 223 G HA2 -0.318 3.642 3.960 0.001 0.000 0.298 223 G HA3 -0.318 3.642 3.960 0.001 0.000 0.298 223 G C -0.462 174.016 174.900 -0.703 0.000 0.949 223 G CA 0.516 44.725 45.100 -1.485 0.000 1.072 223 G HN 0.362 nan 8.290 nan 0.000 0.512 224 K N 0.309 120.500 120.400 -0.348 0.000 2.211 224 K HA 0.245 4.566 4.320 0.001 0.000 0.275 224 K C 0.874 177.676 176.600 0.338 0.000 1.024 224 K CA -0.674 55.622 56.287 0.015 0.000 0.887 224 K CB 1.021 33.516 32.500 -0.007 0.000 1.084 224 K HN 0.243 nan 8.250 nan 0.000 0.463 225 K N 3.155 123.748 120.400 0.322 0.000 2.524 225 K HA -0.062 4.259 4.320 0.001 0.000 0.279 225 K C -0.405 176.352 176.600 0.261 0.000 0.993 225 K CA 0.734 57.192 56.287 0.285 0.000 1.030 225 K CB 0.103 32.671 32.500 0.114 0.000 0.891 225 K HN 0.482 nan 8.250 nan 0.000 0.488 226 Y N -1.267 119.073 120.300 0.068 0.000 2.581 226 Y HA 0.283 4.833 4.550 0.001 0.000 0.345 226 Y C 0.312 176.205 175.900 -0.011 0.000 1.036 226 Y CA -1.207 56.908 58.100 0.025 0.000 1.042 226 Y CB 1.052 39.526 38.460 0.022 0.000 1.289 226 Y HN 0.415 nan 8.280 nan 0.000 0.471 227 D N 0.974 121.391 120.400 0.029 0.000 2.123 227 D HA 0.140 4.780 4.640 0.001 0.000 0.200 227 D C 1.336 177.481 176.300 -0.259 0.000 0.976 227 D CA 2.334 56.297 54.000 -0.061 0.000 0.831 227 D CB 0.160 41.001 40.800 0.069 0.000 0.974 227 D HN 1.035 nan 8.370 nan 0.000 0.469 228 G N -0.241 108.444 108.800 -0.192 0.000 3.154 228 G HA2 -0.163 3.798 3.960 0.001 0.000 0.114 228 G HA3 -0.163 3.798 3.960 0.001 0.000 0.114 228 G C -1.664 173.061 174.900 -0.290 0.000 2.421 228 G CA 0.164 45.075 45.100 -0.315 0.000 1.271 228 G HN 0.075 nan 8.290 nan 0.000 0.371 229 P HA -0.064 nan 4.420 nan 0.000 0.215 229 P C 1.654 178.865 177.300 -0.149 0.000 1.153 229 P CA 2.074 64.789 63.100 -0.641 0.000 0.853 229 P CB -0.251 30.939 31.700 -0.851 0.000 0.788 230 E N 0.382 120.562 120.200 -0.032 0.000 2.219 230 E HA -0.118 4.232 4.350 0.001 0.000 0.198 230 E C 1.895 178.588 176.600 0.155 0.000 0.998 230 E CA 1.155 57.614 56.400 0.099 0.000 0.818 230 E CB -1.788 27.972 29.700 0.100 0.000 0.741 230 E HN 0.154 nan 8.360 nan 0.000 0.477 231 V N 1.979 121.955 119.914 0.102 0.000 2.488 231 V HA -0.174 3.947 4.120 0.001 0.000 0.246 231 V C 1.815 178.022 176.094 0.189 0.000 1.046 231 V CA 1.849 64.199 62.300 0.083 0.000 1.053 231 V CB -0.529 31.237 31.823 -0.096 0.000 0.679 231 V HN 0.087 nan 8.190 nan 0.000 0.458 232 D N 0.455 120.975 120.400 0.200 0.000 2.149 232 D HA -0.136 4.504 4.640 0.001 0.000 0.198 232 D C 2.160 178.629 176.300 0.280 0.000 0.990 232 D CA 1.208 55.357 54.000 0.247 0.000 0.839 232 D CB -0.256 40.759 40.800 0.358 0.000 0.948 232 D HN 0.316 nan 8.370 nan 0.000 0.460 233 V N 0.700 120.815 119.914 0.335 0.000 2.343 233 V HA -0.197 3.923 4.120 0.001 0.000 0.247 233 V C 2.184 178.549 176.094 0.452 0.000 1.051 233 V CA 1.294 63.848 62.300 0.423 0.000 1.036 233 V CB -0.519 31.534 31.823 0.384 0.000 0.654 233 V HN 0.402 nan 8.190 nan 0.000 0.451 234 W N 1.243 122.667 121.300 0.207 0.000 2.333 234 W HA -0.228 4.432 4.660 0.001 0.000 0.316 234 W C 2.531 179.124 176.519 0.122 0.000 1.215 234 W CA 2.197 59.639 57.345 0.162 0.000 1.278 234 W CB -0.481 29.038 29.460 0.098 0.000 1.154 234 W HN 0.336 nan 8.180 nan 0.000 0.486 235 S N 1.209 117.119 115.700 0.351 0.000 2.400 235 S HA -0.207 4.263 4.470 0.001 0.000 0.232 235 S C 1.697 176.347 174.600 0.084 0.000 1.025 235 S CA 1.359 59.717 58.200 0.263 0.000 0.993 235 S CB -0.618 62.727 63.200 0.242 0.000 0.808 235 S HN 0.093 nan 8.310 nan 0.000 0.478 236 L N 1.667 122.882 121.223 -0.013 0.000 2.093 236 L HA 0.031 4.371 4.340 0.001 0.000 0.208 236 L C 2.534 179.090 176.870 -0.523 0.000 1.085 236 L CA 1.581 56.324 54.840 -0.161 0.000 0.755 236 L CB -1.884 40.094 42.059 -0.136 0.000 0.904 236 L HN 0.377 nan 8.230 nan 0.000 0.435 237 G N -1.079 107.303 108.800 -0.697 0.000 2.459 237 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 237 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 237 G C 1.686 176.289 174.900 -0.495 0.000 1.183 237 G CA 1.107 45.795 45.100 -0.687 0.000 0.776 237 G HN 0.276 nan 8.290 nan 0.000 0.552 238 V N 1.156 120.835 119.914 -0.392 0.000 2.343 238 V HA -0.165 3.955 4.120 0.001 0.000 0.247 238 V C 2.783 178.827 176.094 -0.083 0.000 1.051 238 V CA 1.528 63.668 62.300 -0.267 0.000 1.036 238 V CB -0.411 31.320 31.823 -0.153 0.000 0.654 238 V HN 0.393 nan 8.190 nan 0.000 0.451 239 I N -0.612 119.983 120.570 0.043 0.000 2.226 239 I HA -0.277 3.893 4.170 0.001 0.000 0.245 239 I C 2.432 178.489 176.117 -0.101 0.000 1.100 239 I CA 1.580 62.944 61.300 0.107 0.000 1.374 239 I CB -0.277 37.813 38.000 0.151 0.000 1.057 239 I HN 0.292 nan 8.210 nan 0.000 0.413 240 L N -0.232 120.760 121.223 -0.384 0.000 2.012 240 L HA -0.303 4.037 4.340 0.001 0.000 0.210 240 L C 2.709 179.336 176.870 -0.405 0.000 1.073 240 L CA 1.885 56.290 54.840 -0.725 0.000 0.748 240 L CB -0.474 40.941 42.059 -1.073 0.000 0.891 240 L HN 0.254 nan 8.230 nan 0.000 0.431 241 Y N 0.596 120.645 120.300 -0.419 0.000 2.165 241 Y HA -0.295 4.256 4.550 0.001 0.000 0.286 241 Y C 2.540 178.318 175.900 -0.204 0.000 1.155 241 Y CA 2.430 60.331 58.100 -0.331 0.000 1.164 241 Y CB -0.334 37.885 38.460 -0.402 0.000 0.978 241 Y HN 0.137 nan 8.280 nan 0.000 0.513 242 T N 0.936 115.496 114.554 0.010 0.000 2.867 242 T HA -0.123 4.227 4.350 0.001 0.000 0.268 242 T C 1.957 176.666 174.700 0.015 0.000 1.057 242 T CA 1.484 63.607 62.100 0.039 0.000 1.136 242 T CB -0.353 68.577 68.868 0.103 0.000 0.874 242 T HN 0.289 nan 8.240 nan 0.000 0.466 243 L N 1.271 122.485 121.223 -0.014 0.000 2.056 243 L HA -0.050 4.291 4.340 0.001 0.000 0.207 243 L C 2.805 179.717 176.870 0.070 0.000 1.078 243 L CA 1.074 55.938 54.840 0.039 0.000 0.749 243 L CB -0.774 41.294 42.059 0.015 0.000 0.901 243 L HN 0.253 nan 8.230 nan 0.000 0.433 244 V N -3.932 115.960 119.914 -0.036 0.000 2.649 244 V HA -0.052 4.069 4.120 0.001 0.000 0.248 244 V C 2.285 178.365 176.094 -0.024 0.000 1.054 244 V CA 1.493 63.796 62.300 0.006 0.000 1.073 244 V CB -0.079 31.690 31.823 -0.090 0.000 0.699 244 V HN 0.481 nan 8.190 nan 0.000 0.463 245 S N -0.321 115.291 115.700 -0.146 0.000 2.497 245 S HA 0.409 4.879 4.470 0.001 0.000 0.218 245 S C 1.839 176.424 174.600 -0.026 0.000 1.023 245 S CA 0.867 58.968 58.200 -0.165 0.000 0.913 245 S CB 0.360 63.334 63.200 -0.376 0.000 0.800 245 S HN 1.836 nan 8.310 nan 0.000 0.505 246 G N 1.264 110.108 108.800 0.073 0.000 2.143 246 G HA2 -0.211 3.750 3.960 0.001 0.000 0.248 246 G HA3 -0.211 3.750 3.960 0.001 0.000 0.248 246 G C 0.093 175.032 174.900 0.066 0.000 0.991 246 G CA 0.496 45.677 45.100 0.135 0.000 0.689 246 G HN 1.679 nan 8.290 nan 0.000 0.522 247 S N -1.441 114.286 115.700 0.045 0.000 2.607 247 S HA 0.807 5.278 4.470 0.001 0.000 0.273 247 S C -0.475 174.202 174.600 0.127 0.000 1.148 247 S CA -1.117 57.125 58.200 0.069 0.000 0.833 247 S CB 2.099 65.338 63.200 0.065 0.000 1.130 247 S HN 0.720 nan 8.310 nan 0.000 0.470 248 L N 2.163 123.425 121.223 0.065 0.000 2.326 248 L HA 0.414 4.755 4.340 0.001 0.000 0.278 248 L C -1.132 175.641 176.870 -0.163 0.000 1.092 248 L CA -2.038 52.778 54.840 -0.040 0.000 0.810 248 L CB 1.179 43.195 42.059 -0.071 0.000 1.153 248 L HN 0.640 nan 8.230 nan 0.000 0.439 249 P HA -0.083 nan 4.420 nan 0.000 0.218 249 P C -0.167 176.569 177.300 -0.941 0.000 1.152 249 P CA 1.148 63.529 63.100 -1.197 0.000 0.826 249 P CB 0.216 30.682 31.700 -2.058 0.000 0.790 250 F N 0.160 119.977 119.950 -0.222 0.000 2.427 250 F HA 0.605 5.133 4.527 0.001 0.000 0.348 250 F C 0.422 176.182 175.800 -0.066 0.000 1.125 250 F CA -0.743 57.196 58.000 -0.101 0.000 0.989 250 F CB 1.238 40.211 39.000 -0.045 0.000 1.165 250 F HN -0.195 nan 8.300 nan 0.000 0.442 251 D N 0.369 120.833 120.400 0.107 0.000 2.779 251 D HA 0.715 5.356 4.640 0.001 0.000 0.331 251 D C -0.526 175.806 176.300 0.053 0.000 1.331 251 D CA -0.226 53.820 54.000 0.076 0.000 0.866 251 D CB 2.261 43.094 40.800 0.056 0.000 1.409 251 D HN 0.694 nan 8.370 nan 0.000 0.486 252 G N -0.637 108.190 108.800 0.045 0.000 2.664 252 G HA2 0.162 4.123 3.960 0.001 0.000 0.303 252 G HA3 0.162 4.123 3.960 0.001 0.000 0.303 252 G C -0.365 174.555 174.900 0.033 0.000 1.243 252 G CA -0.047 45.072 45.100 0.032 0.000 0.826 252 G HN 0.322 nan 8.290 nan 0.000 0.498 253 Q N -0.061 119.755 119.800 0.026 0.000 2.331 253 Q HA 0.057 4.398 4.340 0.001 0.000 0.203 253 Q C 0.376 176.394 176.000 0.030 0.000 0.944 253 Q CA 0.922 56.742 55.803 0.028 0.000 0.892 253 Q CB -0.096 28.655 28.738 0.021 0.000 0.983 253 Q HN 0.661 nan 8.270 nan 0.000 0.482 254 N N -2.049 116.667 118.700 0.027 0.000 2.934 254 N HA 0.042 4.782 4.740 0.001 0.000 0.253 254 N C 0.404 175.931 175.510 0.028 0.000 1.466 254 N CA -0.551 52.517 53.050 0.030 0.000 0.858 254 N CB 0.415 38.915 38.487 0.022 0.000 1.459 254 N HN -0.168 nan 8.380 nan 0.000 0.532 255 L N 0.351 121.595 121.223 0.036 0.000 2.093 255 L HA -0.020 4.320 4.340 0.001 0.000 0.208 255 L C 2.091 178.958 176.870 -0.004 0.000 1.085 255 L CA 1.557 56.422 54.840 0.043 0.000 0.755 255 L CB -1.556 40.549 42.059 0.076 0.000 0.904 255 L HN 0.589 nan 8.230 nan 0.000 0.435 256 K N 0.335 120.727 120.400 -0.012 0.000 2.148 256 K HA -0.159 4.162 4.320 0.001 0.000 0.204 256 K C 1.988 178.548 176.600 -0.067 0.000 1.050 256 K CA 0.821 57.081 56.287 -0.045 0.000 0.942 256 K CB -0.240 32.244 32.500 -0.027 0.000 0.724 256 K HN 0.411 nan 8.250 nan 0.000 0.446 257 E N 0.787 120.963 120.200 -0.040 0.000 2.072 257 E HA -0.155 4.195 4.350 0.001 0.000 0.191 257 E C 1.857 178.425 176.600 -0.052 0.000 0.985 257 E CA 0.547 56.925 56.400 -0.037 0.000 0.801 257 E CB -0.021 29.673 29.700 -0.011 0.000 0.750 257 E HN 0.075 nan 8.360 nan 0.000 0.452 258 L N 1.832 123.028 121.223 -0.045 0.000 1.989 258 L HA -0.218 4.123 4.340 0.001 0.000 0.211 258 L C 2.289 179.023 176.870 -0.227 0.000 1.071 258 L CA 2.060 56.867 54.840 -0.055 0.000 0.749 258 L CB -1.188 40.877 42.059 0.010 0.000 0.890 258 L HN 0.094 nan 8.230 nan 0.000 0.431 259 R N -0.282 120.006 120.500 -0.353 0.000 2.112 259 R HA -0.250 4.090 4.340 0.001 0.000 0.242 259 R C 2.201 178.218 176.300 -0.472 0.000 1.137 259 R CA 2.393 58.089 56.100 -0.673 0.000 0.944 259 R CB -0.328 29.704 30.300 -0.446 0.000 0.857 259 R HN 0.632 nan 8.270 nan 0.000 0.435 260 E N -0.398 119.649 120.200 -0.255 0.000 2.038 260 E HA -0.234 4.116 4.350 0.001 0.000 0.195 260 E C 2.295 178.807 176.600 -0.147 0.000 1.000 260 E CA 1.678 57.976 56.400 -0.170 0.000 0.803 260 E CB -0.100 29.542 29.700 -0.096 0.000 0.750 260 E HN 0.355 nan 8.360 nan 0.000 0.448 261 R N 0.290 120.731 120.500 -0.099 0.000 2.081 261 R HA -0.126 4.215 4.340 0.001 0.000 0.235 261 R C 2.470 178.722 176.300 -0.081 0.000 1.131 261 R CA 1.159 57.265 56.100 0.009 0.000 0.960 261 R CB -0.417 29.959 30.300 0.127 0.000 0.856 261 R HN 0.049 nan 8.270 nan 0.000 0.436 262 V N 1.482 121.196 119.914 -0.334 0.000 2.287 262 V HA -0.257 3.864 4.120 0.001 0.000 0.248 262 V C 2.313 178.147 176.094 -0.433 0.000 1.053 262 V CA 1.763 63.672 62.300 -0.651 0.000 1.027 262 V CB -0.432 31.006 31.823 -0.643 0.000 0.646 262 V HN 0.307 nan 8.190 nan 0.000 0.447 263 L N -0.700 120.302 121.223 -0.368 0.000 2.046 263 L HA -0.207 4.134 4.340 0.001 0.000 0.208 263 L C 2.790 179.579 176.870 -0.135 0.000 1.077 263 L CA 1.727 56.417 54.840 -0.249 0.000 0.747 263 L CB -0.676 41.249 42.059 -0.224 0.000 0.896 263 L HN 0.263 nan 8.230 nan 0.000 0.432 264 R N -0.039 120.406 120.500 -0.092 0.000 2.103 264 R HA -0.140 4.201 4.340 0.001 0.000 0.242 264 R C 1.525 177.862 176.300 0.062 0.000 1.142 264 R CA 1.076 57.170 56.100 -0.010 0.000 0.960 264 R CB -0.479 29.828 30.300 0.013 0.000 0.858 264 R HN 0.562 nan 8.270 nan 0.000 0.439 265 G N 0.798 109.661 108.800 0.105 0.000 2.143 265 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 265 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 265 G C -0.244 174.941 174.900 0.475 0.000 0.991 265 G CA 0.237 45.523 45.100 0.310 0.000 0.689 265 G HN 0.231 nan 8.290 nan 0.000 0.522 266 K N -0.361 120.278 120.400 0.399 0.000 2.207 266 K HA 0.685 5.005 4.320 0.001 0.000 0.255 266 K C -0.379 176.386 176.600 0.275 0.000 0.941 266 K CA -0.750 55.679 56.287 0.237 0.000 0.825 266 K CB 1.900 34.435 32.500 0.059 0.000 1.119 266 K HN 0.549 nan 8.250 nan 0.000 0.430 267 Y N -1.727 118.543 120.300 -0.051 0.000 2.609 267 Y HA 0.468 5.019 4.550 0.001 0.000 0.336 267 Y C -0.933 174.871 175.900 -0.160 0.000 1.129 267 Y CA -1.397 56.550 58.100 -0.254 0.000 1.040 267 Y CB 1.217 39.283 38.460 -0.655 0.000 1.310 267 Y HN 0.413 nan 8.280 nan 0.000 0.460 268 R N 2.216 122.686 120.500 -0.050 0.000 2.297 268 R HA 0.592 4.932 4.340 0.001 0.000 0.308 268 R C -1.562 174.788 176.300 0.083 0.000 1.029 268 R CA -0.716 55.362 56.100 -0.036 0.000 0.929 268 R CB 0.703 30.994 30.300 -0.015 0.000 1.046 268 R HN 0.777 nan 8.270 nan 0.000 0.461 269 I N 7.002 127.557 120.570 -0.024 0.000 2.312 269 I HA 0.258 4.428 4.170 0.001 0.000 0.291 269 I C -1.879 174.142 176.117 -0.161 0.000 1.031 269 I CA -2.229 59.039 61.300 -0.052 0.000 1.293 269 I CB 1.099 39.040 38.000 -0.098 0.000 1.403 269 I HN 0.505 nan 8.210 nan 0.000 0.484 270 P HA 0.077 nan 4.420 nan 0.000 0.271 270 P C 0.689 177.700 177.300 -0.482 0.000 1.218 270 P CA -0.296 62.510 63.100 -0.490 0.000 0.780 270 P CB 0.467 31.551 31.700 -1.027 0.000 0.901 271 F N 2.314 122.020 119.950 -0.406 0.000 2.202 271 F HA -0.238 4.290 4.527 0.001 0.000 0.301 271 F C 1.831 177.499 175.800 -0.221 0.000 1.082 271 F CA 1.518 59.374 58.000 -0.240 0.000 1.313 271 F CB -0.469 38.463 39.000 -0.114 0.000 1.024 271 F HN 0.405 nan 8.300 nan 0.000 0.495 272 Y N -1.440 118.853 120.300 -0.011 0.000 2.516 272 Y HA 0.088 4.639 4.550 0.001 0.000 0.291 272 Y C 1.265 177.082 175.900 -0.140 0.000 1.131 272 Y CA -0.307 57.743 58.100 -0.083 0.000 1.281 272 Y CB -1.393 37.022 38.460 -0.076 0.000 1.013 272 Y HN 0.036 nan 8.280 nan 0.000 0.554 273 M N 2.819 122.184 119.600 -0.392 0.000 2.238 273 M HA 0.107 4.587 4.480 0.001 0.000 0.350 273 M C 0.480 176.697 176.300 -0.138 0.000 1.321 273 M CA 0.097 55.268 55.300 -0.216 0.000 1.097 273 M CB 0.462 32.849 32.600 -0.355 0.000 1.713 273 M HN 0.467 nan 8.290 nan 0.000 0.455 274 S N 3.295 118.978 115.700 -0.027 0.000 2.579 274 S HA 0.083 4.554 4.470 0.001 0.000 0.275 274 S C 0.884 175.463 174.600 -0.035 0.000 1.345 274 S CA -0.156 58.045 58.200 0.001 0.000 1.031 274 S CB 0.954 64.228 63.200 0.124 0.000 0.892 274 S HN 0.818 nan 8.310 nan 0.000 0.529 275 T N 1.696 116.232 114.554 -0.031 0.000 2.720 275 T HA -0.120 4.231 4.350 0.001 0.000 0.268 275 T C 1.154 175.856 174.700 0.004 0.000 1.037 275 T CA 1.764 63.845 62.100 -0.032 0.000 1.144 275 T CB -0.590 68.263 68.868 -0.026 0.000 0.864 275 T HN 0.691 nan 8.240 nan 0.000 0.444 276 D N 0.380 120.823 120.400 0.072 0.000 2.144 276 D HA -0.080 4.560 4.640 0.001 0.000 0.199 276 D C 2.319 178.645 176.300 0.044 0.000 0.984 276 D CA 0.690 54.771 54.000 0.134 0.000 0.834 276 D CB -0.622 40.346 40.800 0.279 0.000 0.955 276 D HN 0.368 nan 8.370 nan 0.000 0.465 277 C N 1.143 120.395 119.300 -0.080 0.000 2.446 277 C HA -0.095 4.366 4.460 0.001 0.000 0.277 277 C C 2.598 177.415 174.990 -0.289 0.000 1.275 277 C CA 1.061 59.780 59.018 -0.498 0.000 1.727 277 C CB -0.858 26.584 27.740 -0.497 0.000 2.010 277 C HN 0.360 nan 8.230 nan 0.000 0.486 278 E N 0.384 120.495 120.200 -0.148 0.000 2.077 278 E HA -0.229 4.121 4.350 0.001 0.000 0.193 278 E C 1.777 178.358 176.600 -0.032 0.000 0.989 278 E CA 1.728 58.085 56.400 -0.073 0.000 0.800 278 E CB -0.411 29.248 29.700 -0.068 0.000 0.746 278 E HN 0.777 nan 8.360 nan 0.000 0.452 279 N N 0.518 119.201 118.700 -0.028 0.000 2.166 279 N HA -0.136 4.604 4.740 0.001 0.000 0.186 279 N C 2.085 177.595 175.510 0.001 0.000 1.019 279 N CA 0.710 53.759 53.050 -0.000 0.000 0.856 279 N CB -0.052 38.446 38.487 0.018 0.000 0.993 279 N HN 0.173 nan 8.380 nan 0.000 0.426 280 L N 1.100 122.308 121.223 -0.025 0.000 2.046 280 L HA -0.129 4.212 4.340 0.001 0.000 0.208 280 L C 2.007 178.916 176.870 0.065 0.000 1.077 280 L CA 1.126 55.966 54.840 -0.001 0.000 0.747 280 L CB -0.185 41.847 42.059 -0.045 0.000 0.896 280 L HN 0.264 nan 8.230 nan 0.000 0.432 281 L N -0.284 120.964 121.223 0.041 0.000 2.131 281 L HA -0.269 4.072 4.340 0.001 0.000 0.210 281 L C 2.573 179.528 176.870 0.143 0.000 1.092 281 L CA 1.295 56.204 54.840 0.115 0.000 0.759 281 L CB -0.418 41.660 42.059 0.032 0.000 0.903 281 L HN 0.245 nan 8.230 nan 0.000 0.435 282 K N 0.217 120.683 120.400 0.110 0.000 2.211 282 K HA -0.186 4.135 4.320 0.001 0.000 0.204 282 K C 1.771 178.409 176.600 0.063 0.000 1.047 282 K CA 1.182 57.532 56.287 0.104 0.000 0.935 282 K CB -0.049 32.486 32.500 0.060 0.000 0.728 282 K HN 0.398 nan 8.250 nan 0.000 0.452 283 K N -0.637 119.755 120.400 -0.014 0.000 2.426 283 K HA 0.030 4.350 4.320 0.001 0.000 0.193 283 K C 1.284 177.776 176.600 -0.180 0.000 1.028 283 K CA 0.574 56.787 56.287 -0.123 0.000 1.047 283 K CB 0.215 32.575 32.500 -0.233 0.000 0.821 283 K HN 0.051 nan 8.250 nan 0.000 0.513 284 F N 0.716 120.681 119.950 0.024 0.000 2.399 284 F HA 0.164 4.692 4.527 0.001 0.000 0.282 284 F C 1.145 176.928 175.800 -0.028 0.000 1.027 284 F CA 0.078 58.082 58.000 0.006 0.000 1.333 284 F CB 0.151 39.111 39.000 -0.066 0.000 1.132 284 F HN -0.215 nan 8.300 nan 0.000 0.590 285 L N 2.357 123.611 121.223 0.051 0.000 2.536 285 L HA 0.281 4.622 4.340 0.001 0.000 0.242 285 L C -0.883 176.144 176.870 0.261 0.000 1.280 285 L CA 0.063 54.769 54.840 -0.222 0.000 1.221 285 L CB -0.795 40.972 42.059 -0.487 0.000 1.449 285 L HN 0.051 nan 8.230 nan 0.000 0.405 286 I N 0.443 121.284 120.570 0.453 0.000 2.378 286 I HA 0.134 4.304 4.170 0.001 0.000 0.291 286 I C 1.127 177.498 176.117 0.424 0.000 0.992 286 I CA -0.528 60.999 61.300 0.378 0.000 1.154 286 I CB 2.281 40.419 38.000 0.229 0.000 1.315 286 I HN 0.355 nan 8.210 nan 0.000 0.448 287 L N 3.951 125.342 121.223 0.281 0.000 2.046 287 L HA -0.113 4.228 4.340 0.001 0.000 0.208 287 L C 1.313 178.196 176.870 0.022 0.000 1.077 287 L CA 1.078 55.971 54.840 0.088 0.000 0.747 287 L CB -0.359 41.725 42.059 0.042 0.000 0.896 287 L HN 0.655 nan 8.230 nan 0.000 0.432 288 N N 0.554 119.292 118.700 0.063 0.000 2.411 288 N HA 0.054 4.794 4.740 0.001 0.000 0.259 288 N C -1.870 173.679 175.510 0.065 0.000 1.103 288 N CA -1.586 51.489 53.050 0.042 0.000 0.954 288 N CB 1.586 40.099 38.487 0.043 0.000 1.085 288 N HN -0.104 nan 8.380 nan 0.000 0.485 289 P HA 0.014 nan 4.420 nan 0.000 0.223 289 P C 0.802 178.148 177.300 0.075 0.000 1.151 289 P CA 0.785 63.928 63.100 0.072 0.000 0.787 289 P CB 0.342 32.074 31.700 0.054 0.000 0.788 290 S N -0.314 115.421 115.700 0.058 0.000 2.481 290 S HA 0.005 4.475 4.470 0.001 0.000 0.231 290 S C 1.617 176.246 174.600 0.049 0.000 0.996 290 S CA 0.743 58.973 58.200 0.049 0.000 0.942 290 S CB -0.413 62.809 63.200 0.037 0.000 0.768 290 S HN 0.203 nan 8.310 nan 0.000 0.520 291 K N 1.535 121.971 120.400 0.060 0.000 2.365 291 K HA 0.057 4.378 4.320 0.001 0.000 0.197 291 K C 0.742 177.384 176.600 0.070 0.000 1.042 291 K CA 0.222 56.546 56.287 0.060 0.000 0.987 291 K CB 0.112 32.652 32.500 0.067 0.000 0.779 291 K HN 0.508 nan 8.250 nan 0.000 0.484 292 R N 0.748 121.304 120.500 0.092 0.000 2.404 292 R HA 0.425 4.766 4.340 0.001 0.000 0.291 292 R C 0.319 176.657 176.300 0.063 0.000 1.025 292 R CA -0.415 55.741 56.100 0.093 0.000 0.991 292 R CB 0.699 31.096 30.300 0.163 0.000 1.053 292 R HN -0.182 nan 8.270 nan 0.000 0.479 293 G N 0.985 109.797 108.800 0.020 0.000 2.537 293 G HA2 0.238 4.198 3.960 0.001 0.000 0.273 293 G HA3 0.238 4.198 3.960 0.001 0.000 0.273 293 G C 0.115 175.036 174.900 0.036 0.000 1.189 293 G CA -0.468 44.638 45.100 0.011 0.000 0.881 293 G HN 0.758 nan 8.290 nan 0.000 0.535 294 T N -0.995 113.591 114.554 0.053 0.000 2.748 294 T HA 0.142 4.492 4.350 0.001 0.000 0.304 294 T C 1.659 176.416 174.700 0.096 0.000 1.041 294 T CA -0.540 61.620 62.100 0.100 0.000 1.033 294 T CB 0.660 69.591 68.868 0.105 0.000 0.995 294 T HN 0.233 nan 8.240 nan 0.000 0.536 295 L N -0.046 121.272 121.223 0.159 0.000 2.156 295 L HA 0.016 4.356 4.340 0.001 0.000 0.208 295 L C 3.046 179.973 176.870 0.094 0.000 1.095 295 L CA 1.375 56.297 54.840 0.137 0.000 0.770 295 L CB -0.577 41.581 42.059 0.164 0.000 0.914 295 L HN 0.875 nan 8.230 nan 0.000 0.439 296 E N -0.008 120.252 120.200 0.100 0.000 2.153 296 E HA -0.236 4.115 4.350 0.001 0.000 0.194 296 E C 2.121 178.755 176.600 0.056 0.000 0.988 296 E CA 1.031 57.479 56.400 0.079 0.000 0.811 296 E CB 0.188 29.937 29.700 0.082 0.000 0.746 296 E HN 0.574 nan 8.360 nan 0.000 0.466 297 Q N 0.037 119.863 119.800 0.044 0.000 2.020 297 Q HA -0.136 4.204 4.340 0.001 0.000 0.198 297 Q C 2.360 178.368 176.000 0.013 0.000 0.974 297 Q CA 1.167 56.984 55.803 0.023 0.000 0.829 297 Q CB -0.235 28.508 28.738 0.008 0.000 0.894 297 Q HN 0.324 nan 8.270 nan 0.000 0.433 298 I N 0.908 121.472 120.570 -0.010 0.000 2.399 298 I HA -0.287 3.884 4.170 0.001 0.000 0.254 298 I C 2.379 178.529 176.117 0.056 0.000 1.146 298 I CA 1.174 62.454 61.300 -0.033 0.000 1.412 298 I CB -0.167 37.753 38.000 -0.133 0.000 1.076 298 I HN 0.247 nan 8.210 nan 0.000 0.432 299 M N -0.159 119.480 119.600 0.065 0.000 2.279 299 M HA -0.207 4.273 4.480 0.001 0.000 0.264 299 M C 1.804 178.145 176.300 0.069 0.000 1.062 299 M CA 1.614 56.958 55.300 0.073 0.000 1.099 299 M CB -0.217 32.419 32.600 0.059 0.000 1.394 299 M HN 0.103 nan 8.290 nan 0.000 0.426 300 K N -0.053 120.382 120.400 0.058 0.000 2.487 300 K HA -0.013 4.308 4.320 0.001 0.000 0.192 300 K C 0.468 177.109 176.600 0.068 0.000 1.027 300 K CA 0.103 56.422 56.287 0.055 0.000 1.054 300 K CB -0.197 32.328 32.500 0.042 0.000 0.824 300 K HN 0.352 nan 8.250 nan 0.000 0.510 301 D N 1.135 121.588 120.400 0.090 0.000 2.399 301 D HA -0.048 4.592 4.640 0.001 0.000 0.241 301 D C 0.927 177.315 176.300 0.147 0.000 1.133 301 D CA 0.065 54.134 54.000 0.114 0.000 0.890 301 D CB 1.115 41.995 40.800 0.134 0.000 1.201 301 D HN -0.113 nan 8.370 nan 0.000 0.432 302 R N 3.105 123.690 120.500 0.141 0.000 2.094 302 R HA -0.200 4.141 4.340 0.001 0.000 0.239 302 R C 2.103 178.512 176.300 0.181 0.000 1.137 302 R CA 2.203 58.385 56.100 0.136 0.000 0.943 302 R CB -0.771 29.603 30.300 0.122 0.000 0.850 302 R HN 0.748 nan 8.270 nan 0.000 0.433 303 W N 0.133 121.472 121.300 0.066 0.000 2.338 303 W HA -0.252 4.409 4.660 0.001 0.000 0.304 303 W C 1.659 178.241 176.519 0.104 0.000 1.212 303 W CA 1.661 59.053 57.345 0.078 0.000 1.264 303 W CB -0.114 29.392 29.460 0.076 0.000 1.142 303 W HN 0.096 nan 8.180 nan 0.000 0.512 304 M N 0.252 120.085 119.600 0.387 0.000 2.202 304 M HA -0.203 4.278 4.480 0.001 0.000 0.262 304 M C 0.881 177.180 176.300 -0.001 0.000 1.063 304 M CA 1.573 57.013 55.300 0.233 0.000 1.097 304 M CB -1.360 31.404 32.600 0.272 0.000 1.382 304 M HN 0.124 nan 8.290 nan 0.000 0.413 305 N N -0.179 118.537 118.700 0.026 0.000 2.187 305 N HA 0.096 4.837 4.740 0.001 0.000 0.212 305 N C -0.328 175.229 175.510 0.077 0.000 1.152 305 N CA 0.018 53.095 53.050 0.046 0.000 0.872 305 N CB 1.335 39.858 38.487 0.061 0.000 1.025 305 N HN 0.082 nan 8.380 nan 0.000 0.514 306 V N 1.060 120.966 119.914 -0.014 0.000 2.509 306 V HA 0.121 4.241 4.120 0.001 0.000 0.297 306 V C 1.418 177.502 176.094 -0.017 0.000 1.014 306 V CA 1.180 63.454 62.300 -0.042 0.000 1.127 306 V CB 0.258 32.000 31.823 -0.135 0.000 0.925 306 V HN 0.640 nan 8.190 nan 0.000 0.480 307 G N 4.355 113.123 108.800 -0.053 0.000 2.159 307 G HA2 -0.230 3.731 3.960 0.001 0.000 0.256 307 G HA3 -0.230 3.731 3.960 0.001 0.000 0.256 307 G C 0.299 174.998 174.900 -0.335 0.000 0.977 307 G CA 0.225 45.224 45.100 -0.168 0.000 0.652 307 G HN 0.846 nan 8.290 nan 0.000 0.531 308 H N -0.288 118.755 119.070 -0.045 0.000 2.587 308 H HA 0.289 4.846 4.556 0.001 0.000 0.245 308 H C 1.324 176.643 175.328 -0.016 0.000 1.238 308 H CA 0.036 56.067 56.048 -0.029 0.000 0.963 308 H CB 0.719 30.464 29.762 -0.028 0.000 1.904 308 H HN 0.356 nan 8.280 nan 0.000 0.584 309 E N 0.460 120.684 120.200 0.041 0.000 2.160 309 E HA -0.122 4.229 4.350 0.001 0.000 0.195 309 E C 1.252 177.872 176.600 0.034 0.000 0.991 309 E CA 1.086 57.505 56.400 0.032 0.000 0.810 309 E CB 0.281 29.984 29.700 0.006 0.000 0.742 309 E HN 0.447 nan 8.360 nan 0.000 0.466 310 D N 0.255 120.673 120.400 0.029 0.000 2.367 310 D HA -0.039 4.602 4.640 0.001 0.000 0.207 310 D C -0.249 176.078 176.300 0.045 0.000 1.034 310 D CA 0.495 54.511 54.000 0.028 0.000 0.861 310 D CB 0.282 41.089 40.800 0.012 0.000 0.943 310 D HN 0.288 nan 8.370 nan 0.000 0.515 311 D N 0.769 121.217 120.400 0.079 0.000 2.513 311 D HA 0.047 4.688 4.640 0.001 0.000 0.295 311 D C -0.087 176.268 176.300 0.091 0.000 1.202 311 D CA -0.367 53.687 54.000 0.089 0.000 0.849 311 D CB 0.269 41.136 40.800 0.111 0.000 1.116 311 D HN -0.036 nan 8.370 nan 0.000 0.502 312 E N 1.067 121.303 120.200 0.060 0.000 2.437 312 E HA 0.018 4.368 4.350 0.001 0.000 0.263 312 E C -0.417 176.190 176.600 0.011 0.000 1.030 312 E CA -0.619 55.804 56.400 0.038 0.000 0.934 312 E CB 0.762 30.485 29.700 0.038 0.000 0.943 312 E HN 0.307 nan 8.360 nan 0.000 0.444 313 L N 4.734 125.950 121.223 -0.012 0.000 2.410 313 L HA 0.140 4.480 4.340 0.001 0.000 0.273 313 L C -0.225 176.660 176.870 0.026 0.000 1.144 313 L CA 0.928 55.761 54.840 -0.012 0.000 0.863 313 L CB 0.321 42.367 42.059 -0.023 0.000 1.140 313 L HN 0.464 nan 8.230 nan 0.000 0.463 314 K N 5.787 126.210 120.400 0.040 0.000 2.395 314 K HA 0.623 4.943 4.320 0.001 0.000 0.247 314 K C -2.667 173.985 176.600 0.086 0.000 0.973 314 K CA -2.003 54.316 56.287 0.054 0.000 0.828 314 K CB 1.916 34.441 32.500 0.042 0.000 1.272 314 K HN 0.308 nan 8.250 nan 0.000 0.439 315 P HA -0.081 nan 4.420 nan 0.000 0.264 315 P C -1.196 176.210 177.300 0.176 0.000 1.183 315 P CA 0.134 63.321 63.100 0.144 0.000 0.763 315 P CB 0.044 31.816 31.700 0.120 0.000 0.807 316 Y N 3.733 124.096 120.300 0.105 0.000 2.497 316 Y HA 0.215 4.765 4.550 0.001 0.000 0.334 316 Y C -0.260 175.678 175.900 0.063 0.000 1.199 316 Y CA 0.027 58.160 58.100 0.055 0.000 1.425 316 Y CB 0.531 39.029 38.460 0.064 0.000 1.291 316 Y HN 0.070 nan 8.280 nan 0.000 0.562 317 V N 7.013 126.592 119.914 -0.558 0.000 2.328 317 V HA 0.144 4.264 4.120 0.001 0.000 0.278 317 V C -0.096 175.506 176.094 -0.820 0.000 1.021 317 V CA -1.080 60.947 62.300 -0.455 0.000 0.838 317 V CB 1.040 32.697 31.823 -0.276 0.000 0.999 317 V HN 0.773 nan 8.190 nan 0.000 0.447 318 E N 7.066 127.025 120.200 -0.402 0.000 2.415 318 E HA 0.142 4.492 4.350 0.001 0.000 0.263 318 E C -2.033 174.456 176.600 -0.186 0.000 0.995 318 E CA -1.189 55.082 56.400 -0.215 0.000 0.915 318 E CB 0.821 30.608 29.700 0.146 0.000 0.951 318 E HN 0.506 nan 8.360 nan 0.000 0.449 319 P HA 0.061 nan 4.420 nan 0.000 0.274 319 P C -0.501 176.767 177.300 -0.053 0.000 1.231 319 P CA -0.081 62.958 63.100 -0.102 0.000 0.790 319 P CB 0.626 32.287 31.700 -0.064 0.000 0.951 320 L N 3.414 124.598 121.223 -0.066 0.000 2.439 320 L HA 0.234 4.574 4.340 0.001 0.000 0.269 320 L C -1.325 175.482 176.870 -0.105 0.000 1.179 320 L CA -1.803 52.992 54.840 -0.075 0.000 0.828 320 L CB -0.466 41.546 42.059 -0.079 0.000 1.106 320 L HN 0.340 nan 8.230 nan 0.000 0.467 321 P HA 0.028 nan 4.420 nan 0.000 0.268 321 P C -1.152 175.903 177.300 -0.408 0.000 1.205 321 P CA -0.078 62.808 63.100 -0.357 0.000 0.771 321 P CB 0.941 32.234 31.700 -0.679 0.000 0.858 322 D N 2.135 122.377 120.400 -0.263 0.000 2.375 322 D HA 0.164 4.804 4.640 0.001 0.000 0.259 322 D C -0.498 175.898 176.300 0.160 0.000 1.235 322 D CA -0.494 53.454 54.000 -0.087 0.000 0.924 322 D CB 0.175 40.990 40.800 0.025 0.000 1.143 322 D HN 0.123 nan 8.370 nan 0.000 0.529 323 Y N 1.532 121.861 120.300 0.049 0.000 2.457 323 Y HA 0.305 4.856 4.550 0.001 0.000 0.263 323 Y C 0.916 176.773 175.900 -0.072 0.000 1.164 323 Y CA -0.057 57.990 58.100 -0.090 0.000 1.274 323 Y CB 0.412 38.779 38.460 -0.154 0.000 1.097 323 Y HN 0.171 nan 8.280 nan 0.000 0.523 324 K N 0.960 121.470 120.400 0.183 0.000 3.202 324 K HA 0.102 4.422 4.320 0.001 0.000 0.206 324 K C -0.855 175.839 176.600 0.156 0.000 1.142 324 K CA -0.235 56.132 56.287 0.134 0.000 0.979 324 K CB 0.412 32.955 32.500 0.073 0.000 0.863 324 K HN -0.068 nan 8.250 nan 0.000 0.479 325 D N 1.467 122.021 120.400 0.257 0.000 2.339 325 D HA 0.085 4.726 4.640 0.001 0.000 0.256 325 D C -1.696 174.677 176.300 0.120 0.000 1.214 325 D CA -2.216 51.876 54.000 0.153 0.000 0.877 325 D CB 1.538 42.398 40.800 0.101 0.000 1.111 325 D HN -0.025 nan 8.370 nan 0.000 0.478 326 P HA -0.141 nan 4.420 nan 0.000 0.215 326 P C 1.351 178.679 177.300 0.048 0.000 1.153 326 P CA 0.966 64.101 63.100 0.058 0.000 0.853 326 P CB 0.189 31.911 31.700 0.037 0.000 0.788 327 R N 0.192 120.708 120.500 0.027 0.000 2.061 327 R HA -0.067 4.273 4.340 0.001 0.000 0.230 327 R C 2.292 178.597 176.300 0.008 0.000 1.140 327 R CA 1.448 57.555 56.100 0.011 0.000 0.940 327 R CB -0.337 29.958 30.300 -0.008 0.000 0.839 327 R HN 0.025 nan 8.270 nan 0.000 0.429 328 R N -0.501 119.984 120.500 -0.025 0.000 2.127 328 R HA -0.077 4.263 4.340 0.001 0.000 0.238 328 R C 2.143 178.481 176.300 0.062 0.000 1.134 328 R CA 1.863 57.929 56.100 -0.057 0.000 0.975 328 R CB -0.225 29.892 30.300 -0.305 0.000 0.865 328 R HN 0.336 nan 8.270 nan 0.000 0.447 329 T N 0.776 115.406 114.554 0.127 0.000 2.857 329 T HA -0.063 4.287 4.350 0.001 0.000 0.266 329 T C 1.508 176.267 174.700 0.099 0.000 1.048 329 T CA 0.818 63.008 62.100 0.149 0.000 1.139 329 T CB 0.012 68.965 68.868 0.142 0.000 0.874 329 T HN 0.193 nan 8.240 nan 0.000 0.455 330 E N 1.454 121.698 120.200 0.073 0.000 2.038 330 E HA -0.056 4.294 4.350 0.001 0.000 0.195 330 E C 2.354 178.992 176.600 0.063 0.000 1.000 330 E CA 0.840 57.275 56.400 0.059 0.000 0.803 330 E CB -0.622 29.103 29.700 0.041 0.000 0.750 330 E HN 0.441 nan 8.360 nan 0.000 0.448 331 L N 0.137 121.394 121.223 0.056 0.000 2.043 331 L HA -0.224 4.116 4.340 0.001 0.000 0.212 331 L C 2.711 179.642 176.870 0.101 0.000 1.075 331 L CA 1.309 56.185 54.840 0.059 0.000 0.752 331 L CB -0.400 41.682 42.059 0.038 0.000 0.891 331 L HN 0.175 nan 8.230 nan 0.000 0.432 332 M N -1.461 118.216 119.600 0.129 0.000 2.200 332 M HA -0.141 4.339 4.480 0.001 0.000 0.265 332 M C 2.261 178.727 176.300 0.278 0.000 1.066 332 M CA 1.055 56.496 55.300 0.235 0.000 1.127 332 M CB -0.198 32.480 32.600 0.129 0.000 1.379 332 M HN 0.057 nan 8.290 nan 0.000 0.420 333 V N -0.328 119.686 119.914 0.168 0.000 2.490 333 V HA -0.221 3.899 4.120 0.001 0.000 0.250 333 V C 2.223 178.369 176.094 0.085 0.000 1.061 333 V CA 1.841 64.217 62.300 0.126 0.000 1.064 333 V CB -0.500 31.374 31.823 0.086 0.000 0.670 333 V HN 0.420 nan 8.190 nan 0.000 0.461 334 S N -0.712 115.034 115.700 0.077 0.000 2.436 334 S HA 0.010 4.480 4.470 0.001 0.000 0.228 334 S C 1.787 176.408 174.600 0.034 0.000 1.014 334 S CA 1.049 59.276 58.200 0.045 0.000 0.950 334 S CB -0.211 63.012 63.200 0.039 0.000 0.784 334 S HN 0.510 nan 8.310 nan 0.000 0.504 335 M N 0.348 119.988 119.600 0.067 0.000 2.557 335 M HA 0.095 4.575 4.480 0.001 0.000 0.259 335 M C 1.634 177.881 176.300 -0.088 0.000 1.086 335 M CA 0.878 56.191 55.300 0.022 0.000 1.096 335 M CB -0.002 32.672 32.600 0.123 0.000 1.424 335 M HN 0.507 nan 8.290 nan 0.000 0.488 336 G N -0.940 107.830 108.800 -0.049 0.000 2.184 336 G HA2 -0.213 3.747 3.960 0.001 0.000 0.206 336 G HA3 -0.213 3.747 3.960 0.001 0.000 0.206 336 G C -0.161 174.665 174.900 -0.122 0.000 0.995 336 G CA -0.668 44.367 45.100 -0.108 0.000 0.651 336 G HN 0.364 nan 8.290 nan 0.000 0.511 337 Y N 1.562 121.869 120.300 0.012 0.000 2.281 337 Y HA 0.527 5.077 4.550 0.001 0.000 0.337 337 Y C 1.468 177.375 175.900 0.011 0.000 1.304 337 Y CA 0.684 58.791 58.100 0.013 0.000 1.465 337 Y CB 0.645 39.119 38.460 0.023 0.000 1.350 337 Y HN 0.269 nan 8.280 nan 0.000 0.575 338 T N -2.471 112.199 114.554 0.194 0.000 2.918 338 T HA 0.420 4.771 4.350 0.001 0.000 0.286 338 T C 0.724 175.470 174.700 0.075 0.000 1.026 338 T CA -1.043 61.118 62.100 0.101 0.000 1.031 338 T CB 1.638 70.544 68.868 0.063 0.000 1.046 338 T HN 0.629 nan 8.240 nan 0.000 0.479 339 R N 0.430 120.958 120.500 0.048 0.000 2.120 339 R HA -0.084 4.257 4.340 0.001 0.000 0.234 339 R C 1.805 178.104 176.300 -0.002 0.000 1.123 339 R CA 1.503 57.617 56.100 0.023 0.000 0.975 339 R CB -0.188 30.127 30.300 0.025 0.000 0.866 339 R HN 0.702 nan 8.270 nan 0.000 0.446 340 E N 0.585 120.790 120.200 0.007 0.000 2.072 340 E HA -0.176 4.175 4.350 0.001 0.000 0.190 340 E C 1.839 178.430 176.600 -0.015 0.000 0.982 340 E CA 1.381 57.779 56.400 -0.004 0.000 0.803 340 E CB -0.056 29.647 29.700 0.006 0.000 0.755 340 E HN 0.516 nan 8.360 nan 0.000 0.453 341 E N 0.720 120.922 120.200 0.003 0.000 2.208 341 E HA -0.122 4.229 4.350 0.001 0.000 0.193 341 E C 1.926 178.492 176.600 -0.056 0.000 0.988 341 E CA 0.729 57.129 56.400 -0.001 0.000 0.828 341 E CB -0.231 29.502 29.700 0.056 0.000 0.763 341 E HN 0.258 nan 8.360 nan 0.000 0.478 342 I N 1.312 121.834 120.570 -0.080 0.000 2.252 342 I HA -0.257 3.914 4.170 0.001 0.000 0.245 342 I C 2.965 178.945 176.117 -0.229 0.000 1.102 342 I CA 1.436 62.626 61.300 -0.183 0.000 1.385 342 I CB -0.355 37.544 38.000 -0.170 0.000 1.064 342 I HN 0.224 nan 8.210 nan 0.000 0.414 343 Q N 1.021 120.731 119.800 -0.151 0.000 2.050 343 Q HA -0.309 4.031 4.340 0.001 0.000 0.202 343 Q C 1.843 177.751 176.000 -0.153 0.000 0.980 343 Q CA 2.444 58.162 55.803 -0.141 0.000 0.840 343 Q CB -0.108 28.591 28.738 -0.065 0.000 0.898 343 Q HN 0.466 nan 8.270 nan 0.000 0.424 344 D N -0.576 119.758 120.400 -0.109 0.000 2.133 344 D HA -0.154 4.486 4.640 0.001 0.000 0.195 344 D C 1.768 177.987 176.300 -0.135 0.000 0.997 344 D CA 1.864 55.808 54.000 -0.093 0.000 0.840 344 D CB -0.117 40.651 40.800 -0.054 0.000 0.947 344 D HN 0.164 nan 8.370 nan 0.000 0.452 345 S N -0.914 114.686 115.700 -0.168 0.000 2.368 345 S HA -0.014 4.457 4.470 0.001 0.000 0.224 345 S C 1.985 176.396 174.600 -0.315 0.000 1.029 345 S CA 0.662 58.745 58.200 -0.196 0.000 0.988 345 S CB -0.147 62.944 63.200 -0.181 0.000 0.838 345 S HN 0.297 nan 8.310 nan 0.000 0.462 346 L N 0.611 121.556 121.223 -0.464 0.000 2.102 346 L HA 0.031 4.372 4.340 0.001 0.000 0.202 346 L C 2.303 178.627 176.870 -0.910 0.000 1.076 346 L CA 0.573 54.939 54.840 -0.790 0.000 0.761 346 L CB -0.608 40.834 42.059 -1.027 0.000 0.921 346 L HN 0.155 nan 8.230 nan 0.000 0.444 347 V N 0.436 120.000 119.914 -0.584 0.000 2.343 347 V HA -0.205 3.916 4.120 0.001 0.000 0.247 347 V C 2.332 178.330 176.094 -0.159 0.000 1.051 347 V CA 2.017 64.159 62.300 -0.263 0.000 1.036 347 V CB -1.145 30.638 31.823 -0.067 0.000 0.654 347 V HN 0.576 nan 8.190 nan 0.000 0.451 348 G N -0.996 107.710 108.800 -0.157 0.000 2.956 348 G HA2 -0.058 3.902 3.960 0.001 0.000 0.207 348 G HA3 -0.058 3.902 3.960 0.001 0.000 0.207 348 G C 0.595 175.447 174.900 -0.079 0.000 1.162 348 G CA -0.130 44.920 45.100 -0.084 0.000 0.796 348 G HN 0.480 nan 8.290 nan 0.000 0.527 349 Q N -0.502 119.199 119.800 -0.164 0.000 2.402 349 Q HA -0.216 4.124 4.340 0.001 0.000 0.356 349 Q C 1.317 177.302 176.000 -0.025 0.000 1.344 349 Q CA 0.595 56.308 55.803 -0.150 0.000 1.062 349 Q CB -1.043 27.704 28.738 0.016 0.000 1.268 349 Q HN 0.628 nan 8.270 nan 0.000 0.383 350 R N -0.792 119.662 120.500 -0.077 0.000 2.240 350 R HA -0.034 4.306 4.340 0.001 0.000 0.203 350 R C 0.151 176.555 176.300 0.173 0.000 1.011 350 R CA 0.287 56.418 56.100 0.051 0.000 1.007 350 R CB 0.149 30.452 30.300 0.005 0.000 0.911 350 R HN 0.391 nan 8.270 nan 0.000 0.468 351 Y N 1.395 121.705 120.300 0.018 0.000 3.225 351 Y HA -0.323 4.228 4.550 0.001 0.000 0.211 351 Y C 0.446 176.393 175.900 0.078 0.000 1.223 351 Y CA 0.410 58.545 58.100 0.058 0.000 1.284 351 Y CB -2.296 36.201 38.460 0.062 0.000 1.367 351 Y HN 0.412 nan 8.280 nan 0.000 0.566 352 N N 0.334 119.108 118.700 0.124 0.000 2.514 352 N HA 0.205 4.946 4.740 0.001 0.000 0.299 352 N C 1.243 176.833 175.510 0.133 0.000 1.292 352 N CA 0.133 53.260 53.050 0.127 0.000 0.963 352 N CB 0.089 38.627 38.487 0.084 0.000 1.124 352 N HN 0.338 nan 8.380 nan 0.000 0.580 353 E N -0.764 119.522 120.200 0.143 0.000 2.110 353 E HA -0.112 4.239 4.350 0.001 0.000 0.193 353 E C 1.430 178.105 176.600 0.126 0.000 0.988 353 E CA 1.177 57.683 56.400 0.177 0.000 0.804 353 E CB -0.539 29.274 29.700 0.189 0.000 0.745 353 E HN 0.284 nan 8.360 nan 0.000 0.458 354 V N 1.185 121.129 119.914 0.050 0.000 2.270 354 V HA -0.272 3.848 4.120 0.001 0.000 0.245 354 V C 2.590 178.580 176.094 -0.173 0.000 1.043 354 V CA 2.149 64.353 62.300 -0.160 0.000 1.014 354 V CB -0.601 31.146 31.823 -0.126 0.000 0.645 354 V HN 0.377 nan 8.190 nan 0.000 0.447 355 M N 0.402 119.935 119.600 -0.111 0.000 2.108 355 M HA -0.177 4.304 4.480 0.001 0.000 0.261 355 M C 2.096 178.391 176.300 -0.008 0.000 1.066 355 M CA 2.291 57.520 55.300 -0.117 0.000 1.107 355 M CB -0.336 32.139 32.600 -0.208 0.000 1.356 355 M HN 0.316 nan 8.290 nan 0.000 0.406 356 A N -0.400 122.441 122.820 0.035 0.000 1.902 356 A HA -0.156 4.165 4.320 0.001 0.000 0.217 356 A C 2.104 179.637 177.584 -0.085 0.000 1.181 356 A CA 2.311 54.392 52.037 0.072 0.000 0.623 356 A CB -1.350 17.754 19.000 0.174 0.000 0.818 356 A HN 0.595 nan 8.150 nan 0.000 0.443 357 T N -1.678 112.826 114.554 -0.082 0.000 2.746 357 T HA -0.172 4.179 4.350 0.001 0.000 0.267 357 T C 1.783 176.441 174.700 -0.070 0.000 1.039 357 T CA 1.674 63.709 62.100 -0.108 0.000 1.142 357 T CB -0.439 68.423 68.868 -0.009 0.000 0.866 357 T HN 0.564 nan 8.240 nan 0.000 0.444 358 Y N 1.681 121.881 120.300 -0.166 0.000 2.128 358 Y HA -0.108 4.443 4.550 0.001 0.000 0.284 358 Y C 2.022 177.903 175.900 -0.032 0.000 1.154 358 Y CA 1.250 59.287 58.100 -0.105 0.000 1.149 358 Y CB -0.422 37.966 38.460 -0.120 0.000 0.976 358 Y HN 0.120 nan 8.280 nan 0.000 0.505 359 L N -0.640 120.663 121.223 0.133 0.000 2.056 359 L HA -0.232 4.109 4.340 0.001 0.000 0.207 359 L C 2.349 179.265 176.870 0.076 0.000 1.078 359 L CA 1.167 56.106 54.840 0.165 0.000 0.749 359 L CB -0.612 41.656 42.059 0.348 0.000 0.901 359 L HN 0.277 nan 8.230 nan 0.000 0.433 360 L N -0.615 120.516 121.223 -0.154 0.000 2.156 360 L HA -0.168 4.173 4.340 0.001 0.000 0.208 360 L C 2.386 179.178 176.870 -0.131 0.000 1.095 360 L CA 0.791 55.425 54.840 -0.344 0.000 0.770 360 L CB -0.340 41.330 42.059 -0.648 0.000 0.914 360 L HN 0.251 nan 8.230 nan 0.000 0.439 361 L N -0.129 121.027 121.223 -0.112 0.000 2.353 361 L HA -0.096 4.244 4.340 0.001 0.000 0.220 361 L C 1.790 178.641 176.870 -0.032 0.000 1.133 361 L CA 0.633 55.430 54.840 -0.073 0.000 0.798 361 L CB -0.717 41.276 42.059 -0.110 0.000 0.922 361 L HN 0.287 nan 8.230 nan 0.000 0.445 362 G N -1.407 107.390 108.800 -0.004 0.000 3.471 362 G HA2 0.122 4.083 3.960 0.001 0.000 0.254 362 G HA3 0.122 4.083 3.960 0.001 0.000 0.254 362 G C -0.510 174.423 174.900 0.055 0.000 1.199 362 G CA -0.090 45.003 45.100 -0.012 0.000 1.683 362 G HN 0.074 nan 8.290 nan 0.000 0.625 363 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 363 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758