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 2aft_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE SHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.688 176.870 -0.304 0.000 1.165 86 L CA 0.000 54.577 54.840 -0.439 0.000 0.813 86 L CB 0.000 41.670 42.059 -0.649 0.000 0.961 87 A N -0.252 122.400 122.820 -0.281 0.000 3.365 87 A HA 0.532 4.850 4.320 -0.003 0.000 0.258 87 A C 0.301 177.960 177.584 0.124 0.000 0.964 87 A CA 0.242 52.256 52.037 -0.039 0.000 0.988 87 A CB -0.639 18.391 19.000 0.051 0.000 1.193 87 A HN 1.269 nan 8.150 nan 0.000 0.508 88 H N 0.540 119.601 119.070 -0.014 0.000 2.547 88 H HA 0.028 4.582 4.556 -0.003 0.000 0.274 88 H C 1.535 176.972 175.328 0.182 0.000 1.024 88 H CA 0.614 56.630 56.048 -0.053 0.000 1.155 88 H CB 0.456 30.059 29.762 -0.265 0.000 1.344 88 H HN 0.633 nan 8.280 nan 0.000 0.598 89 S N 0.128 115.995 115.700 0.278 0.000 2.593 89 S HA 0.030 4.498 4.470 -0.003 0.000 0.236 89 S C 0.579 175.295 174.600 0.193 0.000 0.991 89 S CA -0.862 57.482 58.200 0.241 0.000 0.963 89 S CB 0.037 63.355 63.200 0.195 0.000 0.865 89 S HN 0.351 nan 8.310 nan 0.000 0.488 90 K N 1.439 121.972 120.400 0.222 0.000 2.319 90 K HA 0.385 4.704 4.320 -0.003 0.000 0.265 90 K C -0.332 176.316 176.600 0.081 0.000 1.000 90 K CA -0.205 56.161 56.287 0.132 0.000 0.943 90 K CB 0.383 32.968 32.500 0.143 0.000 0.950 90 K HN 0.225 nan 8.250 nan 0.000 0.485 91 M N 2.382 122.014 119.600 0.052 0.000 2.662 91 M HA 0.337 4.815 4.480 -0.003 0.000 0.310 91 M C -0.708 175.635 176.300 0.073 0.000 1.204 91 M CA -1.380 53.956 55.300 0.060 0.000 0.891 91 M CB 2.239 34.891 32.600 0.087 0.000 1.732 91 M HN 0.633 nan 8.290 nan 0.000 0.467 92 V N -0.581 119.353 119.914 0.034 0.000 2.715 92 V HA 0.757 4.876 4.120 -0.003 0.000 0.310 92 V C -2.823 173.185 176.094 -0.143 0.000 1.054 92 V CA -2.250 60.033 62.300 -0.028 0.000 0.928 92 V CB 1.501 33.262 31.823 -0.104 0.000 1.007 92 V HN 0.658 nan 8.190 nan 0.000 0.437 93 P HA 0.394 nan 4.420 nan 0.000 0.287 93 P C -0.813 176.081 177.300 -0.677 0.000 1.294 93 P CA -0.084 62.595 63.100 -0.701 0.000 0.776 93 P CB 0.890 32.274 31.700 -0.527 0.000 0.889 94 I N 6.469 126.506 120.570 -0.889 0.000 2.315 94 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 94 I C -1.808 173.935 176.117 -0.623 0.000 1.006 94 I CA -2.942 57.782 61.300 -0.961 0.000 1.265 94 I CB 0.875 38.146 38.000 -1.216 0.000 1.387 94 I HN 0.161 nan 8.210 nan 0.000 0.475 95 P HA 0.159 nan 4.420 nan 0.000 0.274 95 P C -0.396 176.918 177.300 0.023 0.000 1.231 95 P CA -0.439 62.527 63.100 -0.224 0.000 0.790 95 P CB 0.862 32.454 31.700 -0.181 0.000 0.951 96 A N 1.814 124.657 122.820 0.038 0.000 2.531 96 A HA 0.501 4.819 4.320 -0.003 0.000 0.236 96 A C 0.799 178.452 177.584 0.115 0.000 1.062 96 A CA 1.046 53.133 52.037 0.082 0.000 0.760 96 A CB -0.935 18.088 19.000 0.038 0.000 0.995 96 A HN 0.809 nan 8.150 nan 0.000 0.501 97 G N -0.676 108.155 108.800 0.052 0.000 2.451 97 G HA2 0.532 4.490 3.960 -0.003 0.000 0.292 97 G HA3 0.532 4.490 3.960 -0.003 0.000 0.292 97 G C -1.582 173.283 174.900 -0.058 0.000 1.427 97 G CA -0.228 44.912 45.100 0.066 0.000 0.792 97 G HN 1.160 nan 8.290 nan 0.000 0.498 98 V N 0.650 120.591 119.914 0.045 0.000 2.555 98 V HA 0.841 4.959 4.120 -0.003 0.000 0.302 98 V C -0.457 175.765 176.094 0.213 0.000 1.038 98 V CA -0.530 61.806 62.300 0.059 0.000 0.887 98 V CB 0.844 32.682 31.823 0.025 0.000 0.991 98 V HN 1.061 nan 8.190 nan 0.000 0.434 99 F N 1.112 121.038 119.950 -0.039 0.000 2.664 99 F HA 0.773 5.298 4.527 -0.003 0.000 0.317 99 F C -0.368 175.476 175.800 0.074 0.000 1.108 99 F CA -0.992 57.062 58.000 0.091 0.000 0.957 99 F CB 1.543 40.675 39.000 0.219 0.000 1.365 99 F HN 0.265 nan 8.300 nan 0.000 0.475 100 T N 3.801 118.329 114.554 -0.043 0.000 2.738 100 T HA 0.383 4.732 4.350 -0.003 0.000 0.298 100 T C -0.277 174.189 174.700 -0.391 0.000 0.962 100 T CA -0.272 61.689 62.100 -0.231 0.000 0.972 100 T CB 0.311 69.185 68.868 0.010 0.000 0.928 100 T HN 0.743 nan 8.240 nan 0.000 0.474 101 M N 3.382 122.563 119.600 -0.698 0.000 2.314 101 M HA 0.528 5.007 4.480 -0.003 0.000 0.342 101 M C 0.815 177.002 176.300 -0.189 0.000 1.171 101 M CA 0.729 55.798 55.300 -0.384 0.000 1.098 101 M CB 0.317 32.644 32.600 -0.456 0.000 1.559 101 M HN 0.880 nan 8.290 nan 0.000 0.459 102 G N 1.872 110.621 108.800 -0.086 0.000 2.645 102 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.246 102 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.246 102 G C -0.514 174.327 174.900 -0.098 0.000 1.322 102 G CA -0.104 44.935 45.100 -0.101 0.000 0.898 102 G HN 1.030 nan 8.290 nan 0.000 0.573 103 T N -1.747 112.751 114.554 -0.094 0.000 3.012 103 T HA 0.532 4.880 4.350 -0.003 0.000 0.330 103 T C -0.327 174.327 174.700 -0.076 0.000 1.321 103 T CA 0.460 62.501 62.100 -0.099 0.000 1.067 103 T CB 1.602 70.399 68.868 -0.118 0.000 1.235 103 T HN 0.448 nan 8.240 nan 0.000 0.479 104 D N 2.101 122.459 120.400 -0.070 0.000 2.340 104 D HA 0.144 4.782 4.640 -0.003 0.000 0.220 104 D C 0.036 176.307 176.300 -0.047 0.000 1.039 104 D CA 0.364 54.334 54.000 -0.050 0.000 0.866 104 D CB 0.398 41.174 40.800 -0.040 0.000 0.913 104 D HN 0.542 nan 8.370 nan 0.000 0.523 105 D N 0.928 121.292 120.400 -0.061 0.000 2.795 105 D HA 0.132 4.770 4.640 -0.003 0.000 0.335 105 D C -2.512 173.750 176.300 -0.063 0.000 1.262 105 D CA -2.066 51.901 54.000 -0.055 0.000 0.885 105 D CB 0.833 41.596 40.800 -0.061 0.000 1.047 105 D HN -0.061 nan 8.370 nan 0.000 0.500 106 P HA 0.041 nan 4.420 nan 0.000 0.268 106 P C 0.378 177.652 177.300 -0.043 0.000 1.204 106 P CA -0.065 63.001 63.100 -0.057 0.000 0.768 106 P CB 1.430 33.108 31.700 -0.037 0.000 0.842 107 Q N 1.801 121.561 119.800 -0.066 0.000 2.349 107 Q HA 0.206 4.544 4.340 -0.003 0.000 0.209 107 Q C 0.712 176.717 176.000 0.009 0.000 0.920 107 Q CA 0.944 56.737 55.803 -0.018 0.000 0.901 107 Q CB 0.358 29.054 28.738 -0.071 0.000 1.021 107 Q HN 0.565 nan 8.270 nan 0.000 0.519 108 I N 1.356 121.914 120.570 -0.019 0.000 2.555 108 I HA 0.191 4.360 4.170 -0.003 0.000 0.275 108 I C 0.790 176.915 176.117 0.014 0.000 1.082 108 I CA -0.240 61.068 61.300 0.013 0.000 1.167 108 I CB 1.170 39.180 38.000 0.017 0.000 1.312 108 I HN -0.152 nan 8.210 nan 0.000 0.493 109 K N 2.719 123.126 120.400 0.013 0.000 2.147 109 K HA -0.222 4.096 4.320 -0.003 0.000 0.205 109 K C 1.974 178.578 176.600 0.008 0.000 1.049 109 K CA 1.317 57.606 56.287 0.004 0.000 0.936 109 K CB 0.023 32.524 32.500 0.002 0.000 0.722 109 K HN 0.613 nan 8.250 nan 0.000 0.446 110 Q N 1.115 120.931 119.800 0.027 0.000 2.297 110 Q HA -0.201 4.137 4.340 -0.003 0.000 0.208 110 Q C 0.440 176.490 176.000 0.085 0.000 0.981 110 Q CA 1.639 57.467 55.803 0.041 0.000 0.876 110 Q CB 0.100 28.868 28.738 0.050 0.000 0.921 110 Q HN 0.186 nan 8.270 nan 0.000 0.446 111 D N -0.135 120.331 120.400 0.110 0.000 2.328 111 D HA 0.115 4.753 4.640 -0.003 0.000 0.226 111 D C 0.470 176.801 176.300 0.051 0.000 1.066 111 D CA 0.880 55.018 54.000 0.230 0.000 0.861 111 D CB 0.139 41.089 40.800 0.250 0.000 0.912 111 D HN 0.490 nan 8.370 nan 0.000 0.521 112 G N 1.792 110.567 108.800 -0.041 0.000 2.323 112 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.292 112 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.292 112 G C 0.822 175.750 174.900 0.047 0.000 1.040 112 G CA 0.327 45.379 45.100 -0.082 0.000 0.942 112 G HN 0.361 nan 8.290 nan 0.000 0.506 113 E N -0.358 119.848 120.200 0.010 0.000 2.268 113 E HA 0.213 4.561 4.350 -0.003 0.000 0.195 113 E C 1.790 178.376 176.600 -0.024 0.000 0.995 113 E CA 0.875 57.265 56.400 -0.016 0.000 0.836 113 E CB 0.117 29.792 29.700 -0.043 0.000 0.763 113 E HN 0.845 nan 8.360 nan 0.000 0.491 114 A N 1.921 124.742 122.820 0.001 0.000 2.299 114 A HA 0.479 4.797 4.320 -0.003 0.000 0.332 114 A C -2.388 175.231 177.584 0.059 0.000 1.131 114 A CA -1.528 50.509 52.037 -0.000 0.000 0.844 114 A CB 0.570 19.561 19.000 -0.015 0.000 1.251 114 A HN -0.121 nan 8.150 nan 0.000 0.486 115 P HA 0.456 nan 4.420 nan 0.000 0.281 115 P C -0.338 176.933 177.300 -0.049 0.000 1.264 115 P CA -0.190 62.904 63.100 -0.011 0.000 0.824 115 P CB 1.145 32.841 31.700 -0.006 0.000 1.092 116 A N 2.778 125.560 122.820 -0.064 0.000 2.498 116 A HA 0.364 4.682 4.320 -0.003 0.000 0.239 116 A C 0.655 178.178 177.584 -0.100 0.000 1.068 116 A CA 0.055 52.037 52.037 -0.093 0.000 0.766 116 A CB -0.253 18.700 19.000 -0.079 0.000 1.003 116 A HN 0.679 nan 8.150 nan 0.000 0.497 117 R N 2.136 122.544 120.500 -0.154 0.000 2.668 117 R HA 0.516 4.854 4.340 -0.003 0.000 0.272 117 R C -1.357 174.803 176.300 -0.233 0.000 1.019 117 R CA -1.031 54.975 56.100 -0.157 0.000 0.894 117 R CB 1.088 31.302 30.300 -0.144 0.000 1.228 117 R HN 0.569 nan 8.270 nan 0.000 0.460 118 R N 1.629 122.021 120.500 -0.181 0.000 2.234 118 R HA 0.419 4.757 4.340 -0.003 0.000 0.324 118 R C -0.603 175.563 176.300 -0.224 0.000 1.054 118 R CA -0.692 55.287 56.100 -0.202 0.000 0.912 118 R CB 1.421 31.657 30.300 -0.107 0.000 1.030 118 R HN 0.440 nan 8.270 nan 0.000 0.455 119 V N 2.620 122.336 119.914 -0.329 0.000 2.588 119 V HA 0.326 4.444 4.120 -0.003 0.000 0.304 119 V C 0.066 176.105 176.094 -0.091 0.000 1.042 119 V CA -0.753 61.406 62.300 -0.236 0.000 0.877 119 V CB 2.369 33.984 31.823 -0.346 0.000 0.996 119 V HN 0.684 nan 8.190 nan 0.000 0.425 120 T N 6.152 120.675 114.554 -0.051 0.000 2.767 120 T HA 0.626 4.974 4.350 -0.003 0.000 0.284 120 T C -0.465 174.203 174.700 -0.053 0.000 0.973 120 T CA -0.239 61.835 62.100 -0.044 0.000 0.996 120 T CB 0.711 69.558 68.868 -0.035 0.000 0.927 120 T HN 0.300 nan 8.240 nan 0.000 0.456 121 I N 3.105 123.604 120.570 -0.119 0.000 2.466 121 I HA 0.331 4.499 4.170 -0.003 0.000 0.289 121 I C -0.049 176.046 176.117 -0.038 0.000 1.026 121 I CA -0.935 60.292 61.300 -0.122 0.000 1.078 121 I CB 1.936 39.765 38.000 -0.285 0.000 1.249 121 I HN 0.522 nan 8.210 nan 0.000 0.429 122 D N 3.893 124.297 120.400 0.007 0.000 2.362 122 D HA 0.313 4.951 4.640 -0.003 0.000 0.242 122 D C 0.442 176.840 176.300 0.164 0.000 1.132 122 D CA -0.023 54.011 54.000 0.057 0.000 0.907 122 D CB 1.445 42.269 40.800 0.041 0.000 1.195 122 D HN 0.619 nan 8.370 nan 0.000 0.429 123 A N 1.426 124.317 122.820 0.119 0.000 2.565 123 A HA 0.368 4.686 4.320 -0.003 0.000 0.237 123 A C -0.257 177.439 177.584 0.186 0.000 1.053 123 A CA 0.412 52.503 52.037 0.089 0.000 0.755 123 A CB -0.538 18.439 19.000 -0.037 0.000 0.980 123 A HN 0.494 nan 8.150 nan 0.000 0.506 124 F N 0.117 119.961 119.950 -0.177 0.000 2.985 124 F HA 0.757 5.282 4.527 -0.003 0.000 0.322 124 F C -1.630 173.962 175.800 -0.347 0.000 1.187 124 F CA -1.932 55.989 58.000 -0.131 0.000 0.910 124 F CB 0.773 39.776 39.000 0.005 0.000 1.411 124 F HN 0.398 nan 8.300 nan 0.000 0.492 125 Y N 1.364 121.556 120.300 -0.181 0.000 2.429 125 Y HA 0.708 5.257 4.550 -0.003 0.000 0.342 125 Y C -0.405 175.371 175.900 -0.208 0.000 1.004 125 Y CA -0.900 57.037 58.100 -0.271 0.000 1.075 125 Y CB 2.223 40.636 38.460 -0.079 0.000 1.214 125 Y HN 0.723 nan 8.280 nan 0.000 0.455 126 M N 2.555 122.078 119.600 -0.129 0.000 2.393 126 M HA 0.401 4.879 4.480 -0.003 0.000 0.299 126 M C -1.553 174.759 176.300 0.021 0.000 1.103 126 M CA -0.648 54.644 55.300 -0.013 0.000 0.910 126 M CB 1.196 33.718 32.600 -0.131 0.000 1.659 126 M HN 0.487 nan 8.290 nan 0.000 0.445 127 D N 3.360 123.812 120.400 0.086 0.000 2.533 127 D HA 0.158 4.796 4.640 -0.003 0.000 0.236 127 D C 0.766 177.051 176.300 -0.025 0.000 1.137 127 D CA 0.638 54.678 54.000 0.066 0.000 0.867 127 D CB 1.060 41.935 40.800 0.126 0.000 1.170 127 D HN 0.776 nan 8.370 nan 0.000 0.474 128 A N 3.229 125.964 122.820 -0.142 0.000 2.015 128 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 128 A C 0.108 177.479 177.584 -0.355 0.000 1.163 128 A CA 1.200 53.032 52.037 -0.342 0.000 0.646 128 A CB -0.177 18.431 19.000 -0.654 0.000 0.806 128 A HN 0.553 nan 8.150 nan 0.000 0.448 129 Y N -0.592 119.754 120.300 0.077 0.000 2.499 129 Y HA 0.481 5.030 4.550 -0.003 0.000 0.347 129 Y C 0.088 175.978 175.900 -0.016 0.000 0.987 129 Y CA -1.680 56.424 58.100 0.006 0.000 1.044 129 Y CB 0.876 39.268 38.460 -0.113 0.000 1.245 129 Y HN 0.176 nan 8.280 nan 0.000 0.461 130 E N 0.721 120.998 120.200 0.130 0.000 2.467 130 E HA 0.119 4.467 4.350 -0.003 0.000 0.264 130 E C -0.728 175.811 176.600 -0.102 0.000 1.020 130 E CA -0.149 56.254 56.400 0.005 0.000 0.945 130 E CB 0.551 30.252 29.700 0.003 0.000 0.942 130 E HN 0.279 nan 8.360 nan 0.000 0.449 131 V N 3.463 123.177 119.914 -0.333 0.000 2.540 131 V HA -0.042 4.077 4.120 -0.003 0.000 0.297 131 V C 0.613 176.540 176.094 -0.279 0.000 1.024 131 V CA 0.171 62.216 62.300 -0.426 0.000 1.105 131 V CB 0.445 31.647 31.823 -1.036 0.000 0.938 131 V HN 0.749 nan 8.190 nan 0.000 0.482 132 S N 4.527 120.153 115.700 -0.123 0.000 2.669 132 S HA 0.272 4.740 4.470 -0.003 0.000 0.270 132 S C 1.055 175.687 174.600 0.052 0.000 1.225 132 S CA -0.688 57.493 58.200 -0.032 0.000 0.991 132 S CB 0.841 64.049 63.200 0.012 0.000 0.987 132 S HN 0.640 nan 8.310 nan 0.000 0.552 133 N N 1.229 120.008 118.700 0.130 0.000 2.094 133 N HA -0.107 4.631 4.740 -0.003 0.000 0.191 133 N C 1.678 177.369 175.510 0.302 0.000 1.023 133 N CA 1.918 55.132 53.050 0.273 0.000 0.857 133 N CB -1.216 37.432 38.487 0.267 0.000 1.013 133 N HN 0.749 nan 8.380 nan 0.000 0.426 134 T N 1.795 116.476 114.554 0.212 0.000 2.708 134 T HA -0.070 4.278 4.350 -0.003 0.000 0.266 134 T C 1.608 176.433 174.700 0.208 0.000 1.037 134 T CA 0.949 63.168 62.100 0.199 0.000 1.146 134 T CB -0.033 68.924 68.868 0.148 0.000 0.865 134 T HN 0.218 nan 8.240 nan 0.000 0.435 135 E N 0.564 120.883 120.200 0.199 0.000 2.072 135 E HA -0.034 4.314 4.350 -0.003 0.000 0.191 135 E C 1.868 178.653 176.600 0.309 0.000 0.985 135 E CA 0.769 57.322 56.400 0.255 0.000 0.801 135 E CB -0.482 29.358 29.700 0.233 0.000 0.750 135 E HN 0.494 nan 8.360 nan 0.000 0.452 136 F N 1.933 121.884 119.950 0.002 0.000 2.186 136 F HA -0.135 4.390 4.527 -0.003 0.000 0.299 136 F C 2.408 178.160 175.800 -0.079 0.000 1.090 136 F CA 1.551 59.495 58.000 -0.095 0.000 1.307 136 F CB 0.089 38.844 39.000 -0.409 0.000 1.019 136 F HN 0.019 nan 8.300 nan 0.000 0.489 137 E N 0.211 120.499 120.200 0.146 0.000 2.110 137 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 137 E C 2.096 178.739 176.600 0.071 0.000 0.988 137 E CA 1.373 57.910 56.400 0.229 0.000 0.804 137 E CB -0.024 29.913 29.700 0.395 0.000 0.745 137 E HN 0.412 nan 8.360 nan 0.000 0.458 138 K N -0.118 120.338 120.400 0.094 0.000 2.063 138 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 138 K C 2.053 178.543 176.600 -0.184 0.000 1.048 138 K CA 1.481 57.815 56.287 0.078 0.000 0.928 138 K CB -0.392 32.254 32.500 0.243 0.000 0.713 138 K HN 0.168 nan 8.250 nan 0.000 0.442 139 F N 1.817 121.365 119.950 -0.670 0.000 2.069 139 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 139 F C 1.868 177.113 175.800 -0.925 0.000 1.113 139 F CA 1.303 58.411 58.000 -1.488 0.000 1.214 139 F CB -0.532 37.727 39.000 -1.234 0.000 0.978 139 F HN -0.277 nan 8.300 nan 0.000 0.474 140 V N 1.033 120.427 119.914 -0.866 0.000 2.358 140 V HA -0.290 3.829 4.120 -0.003 0.000 0.246 140 V C 2.239 178.121 176.094 -0.354 0.000 1.047 140 V CA 2.036 63.935 62.300 -0.668 0.000 1.035 140 V CB -0.967 30.721 31.823 -0.225 0.000 0.658 140 V HN 0.341 nan 8.190 nan 0.000 0.452 141 N N 0.048 118.626 118.700 -0.203 0.000 2.104 141 N HA -0.158 4.580 4.740 -0.003 0.000 0.190 141 N C 2.153 177.594 175.510 -0.116 0.000 1.024 141 N CA 1.832 54.827 53.050 -0.092 0.000 0.853 141 N CB -0.477 38.003 38.487 -0.011 0.000 1.008 141 N HN 0.443 nan 8.380 nan 0.000 0.424 142 S N -0.602 114.991 115.700 -0.179 0.000 2.371 142 S HA -0.076 4.392 4.470 -0.003 0.000 0.224 142 S C 1.859 176.387 174.600 -0.121 0.000 1.029 142 S CA 1.956 60.116 58.200 -0.066 0.000 0.978 142 S CB -0.313 62.951 63.200 0.108 0.000 0.833 142 S HN 0.624 nan 8.310 nan 0.000 0.466 143 T N -3.541 110.810 114.554 -0.338 0.000 2.990 143 T HA 0.428 4.776 4.350 -0.003 0.000 0.249 143 T C 1.574 176.149 174.700 -0.209 0.000 1.039 143 T CA 0.947 62.879 62.100 -0.280 0.000 1.036 143 T CB -0.008 68.561 68.868 -0.498 0.000 0.994 143 T HN 0.917 nan 8.240 nan 0.000 0.489 144 G N 0.948 109.606 108.800 -0.237 0.000 2.148 144 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.254 144 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.254 144 G C -0.084 174.729 174.900 -0.145 0.000 0.981 144 G CA 0.124 45.136 45.100 -0.146 0.000 0.670 144 G HN 0.786 nan 8.290 nan 0.000 0.528 145 Y N 0.806 120.853 120.300 -0.420 0.000 2.805 145 Y HA 0.372 4.920 4.550 -0.003 0.000 0.331 145 Y C 0.782 176.611 175.900 -0.119 0.000 1.241 145 Y CA 0.093 57.991 58.100 -0.338 0.000 1.546 145 Y CB 0.215 38.282 38.460 -0.655 0.000 1.248 145 Y HN 0.227 nan 8.280 nan 0.000 0.559 146 L N 7.450 128.310 121.223 -0.605 0.000 2.272 146 L HA 0.291 4.629 4.340 -0.003 0.000 0.289 146 L C 0.543 176.991 176.870 -0.703 0.000 1.032 146 L CA -0.807 53.782 54.840 -0.417 0.000 0.810 146 L CB 1.113 43.033 42.059 -0.232 0.000 1.205 146 L HN 0.724 nan 8.230 nan 0.000 0.422 147 T N -1.524 112.904 114.554 -0.211 0.000 2.860 147 T HA 0.102 4.450 4.350 -0.003 0.000 0.299 147 T C 0.962 175.659 174.700 -0.005 0.000 1.045 147 T CA -0.616 61.502 62.100 0.030 0.000 1.071 147 T CB 1.196 70.300 68.868 0.393 0.000 0.985 147 T HN 0.616 nan 8.240 nan 0.000 0.537 148 E N 0.919 121.162 120.200 0.071 0.000 2.110 148 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 148 E C 2.451 179.083 176.600 0.053 0.000 0.988 148 E CA 1.074 57.439 56.400 -0.058 0.000 0.804 148 E CB -0.381 29.360 29.700 0.068 0.000 0.745 148 E HN 0.828 nan 8.360 nan 0.000 0.458 149 A N 1.510 124.481 122.820 0.252 0.000 1.972 149 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 149 A C 1.897 179.587 177.584 0.176 0.000 1.169 149 A CA 1.379 53.588 52.037 0.287 0.000 0.635 149 A CB -0.323 18.838 19.000 0.268 0.000 0.810 149 A HN 0.171 nan 8.150 nan 0.000 0.446 150 E N -0.227 120.049 120.200 0.127 0.000 2.106 150 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 150 E C 2.013 178.621 176.600 0.014 0.000 0.984 150 E CA 1.223 57.668 56.400 0.076 0.000 0.806 150 E CB -0.095 29.659 29.700 0.089 0.000 0.750 150 E HN 0.587 nan 8.360 nan 0.000 0.458 151 K N 0.009 120.368 120.400 -0.068 0.000 2.062 151 K HA -0.068 4.250 4.320 -0.003 0.000 0.205 151 K C 1.862 178.408 176.600 -0.090 0.000 1.051 151 K CA 0.916 57.116 56.287 -0.145 0.000 0.941 151 K CB -0.085 32.241 32.500 -0.290 0.000 0.719 151 K HN 0.046 nan 8.250 nan 0.000 0.440 152 F N 0.275 120.235 119.950 0.017 0.000 2.234 152 F HA -0.002 4.523 4.527 -0.003 0.000 0.299 152 F C 1.828 177.623 175.800 -0.009 0.000 1.087 152 F CA 1.353 59.357 58.000 0.006 0.000 1.340 152 F CB -0.462 38.542 39.000 0.008 0.000 1.031 152 F HN 0.308 nan 8.300 nan 0.000 0.500 153 G N 0.169 109.073 108.800 0.174 0.000 2.175 153 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.244 153 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.244 153 G C -0.429 174.498 174.900 0.046 0.000 0.982 153 G CA 0.223 45.371 45.100 0.081 0.000 0.641 153 G HN 0.570 nan 8.290 nan 0.000 0.527 154 D N -1.674 118.759 120.400 0.054 0.000 2.639 154 D HA 0.760 5.398 4.640 -0.003 0.000 0.271 154 D C -0.469 175.805 176.300 -0.043 0.000 1.254 154 D CA 0.010 53.993 54.000 -0.028 0.000 0.810 154 D CB 1.238 41.984 40.800 -0.089 0.000 1.351 154 D HN 0.587 nan 8.370 nan 0.000 0.427 155 S N -1.098 114.542 115.700 -0.100 0.000 2.588 155 S HA 0.568 5.036 4.470 -0.003 0.000 0.269 155 S C -1.868 172.724 174.600 -0.013 0.000 1.157 155 S CA -0.928 57.244 58.200 -0.047 0.000 0.824 155 S CB 0.488 63.748 63.200 0.101 0.000 1.126 155 S HN 0.359 nan 8.310 nan 0.000 0.464 156 F N 1.958 122.076 119.950 0.281 0.000 2.456 156 F HA 0.518 5.043 4.527 -0.003 0.000 0.358 156 F C 0.334 176.515 175.800 0.634 0.000 1.095 156 F CA -0.130 58.081 58.000 0.350 0.000 1.216 156 F CB 1.070 40.136 39.000 0.109 0.000 1.125 156 F HN 0.204 nan 8.300 nan 0.000 0.549 157 V N 4.867 125.311 119.914 0.883 0.000 2.656 157 V HA 0.264 4.382 4.120 -0.003 0.000 0.307 157 V C -0.497 176.020 176.094 0.705 0.000 1.051 157 V CA -1.381 61.398 62.300 0.798 0.000 0.893 157 V CB 1.964 34.086 31.823 0.498 0.000 0.999 157 V HN 0.583 nan 8.190 nan 0.000 0.426 158 F N 3.651 123.771 119.950 0.285 0.000 2.504 158 F HA 0.150 4.675 4.527 -0.003 0.000 0.369 158 F C 1.711 177.540 175.800 0.050 0.000 1.082 158 F CA 0.094 58.001 58.000 -0.155 0.000 1.216 158 F CB 0.894 39.775 39.000 -0.198 0.000 1.108 158 F HN 0.880 nan 8.300 nan 0.000 0.554 159 E N 3.266 123.204 120.200 -0.437 0.000 2.130 159 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 159 E C 1.941 178.168 176.600 -0.621 0.000 0.998 159 E CA 1.227 57.389 56.400 -0.396 0.000 0.806 159 E CB -0.638 28.912 29.700 -0.249 0.000 0.738 159 E HN 0.845 nan 8.360 nan 0.000 0.459 160 G N 0.342 108.292 108.800 -1.416 0.000 2.559 160 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.216 160 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.216 160 G C 1.318 176.029 174.900 -0.316 0.000 1.126 160 G CA 0.639 45.229 45.100 -0.850 0.000 0.778 160 G HN 0.227 nan 8.290 nan 0.000 0.543 161 M N 0.044 119.514 119.600 -0.217 0.000 2.346 161 M HA 0.390 4.868 4.480 -0.003 0.000 0.280 161 M C 0.246 176.576 176.300 0.050 0.000 1.075 161 M CA -0.137 55.192 55.300 0.048 0.000 0.989 161 M CB 0.652 33.401 32.600 0.248 0.000 1.447 161 M HN -0.035 nan 8.290 nan 0.000 0.511 176 A N 0.227 122.800 122.820 -0.412 0.000 2.066 176 A HA 0.578 4.896 4.320 -0.003 0.000 0.218 176 A C 1.128 178.571 177.584 -0.236 0.000 1.157 176 A CA 2.164 54.017 52.037 -0.307 0.000 0.670 176 A CB -0.265 18.494 19.000 -0.402 0.000 0.804 176 A HN 2.657 nan 8.150 nan 0.000 0.453 177 A N -2.311 120.340 122.820 -0.282 0.000 2.608 177 A HA 0.607 4.925 4.320 -0.003 0.000 0.292 177 A C -2.552 174.690 177.584 -0.570 0.000 1.066 177 A CA -0.799 50.836 52.037 -0.671 0.000 0.676 177 A CB -0.025 18.026 19.000 -1.582 0.000 1.277 177 A HN -0.094 nan 8.150 nan 0.000 0.413 178 P HA -0.091 nan 4.420 nan 0.000 0.221 178 P C 0.811 178.063 177.300 -0.080 0.000 1.145 178 P CA 1.705 64.684 63.100 -0.202 0.000 0.795 178 P CB -0.075 31.569 31.700 -0.094 0.000 0.775 179 W N -3.462 117.835 121.300 -0.006 0.000 3.256 179 W HA 0.298 4.956 4.660 -0.003 0.000 0.269 179 W C -0.310 176.139 176.519 -0.116 0.000 1.310 179 W CA -0.923 56.368 57.345 -0.090 0.000 1.673 179 W CB -1.394 28.010 29.460 -0.094 0.000 1.115 179 W HN -0.176 nan 8.180 nan 0.000 0.686 180 W N 2.126 123.493 121.300 0.112 0.000 2.376 180 W HA 0.569 5.227 4.660 -0.003 0.000 0.312 180 W C -0.529 176.135 176.519 0.243 0.000 1.060 180 W CA -0.852 56.611 57.345 0.196 0.000 1.221 180 W CB 0.902 30.308 29.460 -0.089 0.000 1.281 180 W HN -0.447 nan 8.180 nan 0.000 0.456 181 L N 6.426 128.019 121.223 0.615 0.000 2.341 181 L HA 0.481 4.819 4.340 -0.003 0.000 0.278 181 L C -2.061 175.084 176.870 0.459 0.000 1.005 181 L CA -2.342 52.760 54.840 0.436 0.000 0.818 181 L CB 2.073 44.284 42.059 0.253 0.000 1.259 181 L HN 0.085 nan 8.230 nan 0.000 0.418 182 P HA 0.118 nan 4.420 nan 0.000 0.279 182 P C -0.729 176.557 177.300 -0.023 0.000 1.318 182 P CA -0.139 62.883 63.100 -0.131 0.000 0.819 182 P CB 1.005 32.559 31.700 -0.244 0.000 0.927 183 V N 5.494 125.411 119.914 0.005 0.000 2.370 183 V HA 0.192 4.310 4.120 -0.003 0.000 0.279 183 V C 0.818 176.903 176.094 -0.015 0.000 1.029 183 V CA -0.772 61.546 62.300 0.030 0.000 0.870 183 V CB 1.268 33.144 31.823 0.087 0.000 0.984 183 V HN 0.363 nan 8.190 nan 0.000 0.451 184 K N 3.212 123.603 120.400 -0.014 0.000 2.412 184 K HA 0.276 4.594 4.320 -0.003 0.000 0.281 184 K C 1.285 177.868 176.600 -0.028 0.000 1.027 184 K CA 0.890 57.164 56.287 -0.021 0.000 0.989 184 K CB 0.526 33.016 32.500 -0.017 0.000 0.935 184 K HN 1.154 nan 8.250 nan 0.000 0.475 185 G N 1.243 110.025 108.800 -0.031 0.000 2.162 185 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.260 185 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.260 185 G C 0.255 175.128 174.900 -0.044 0.000 0.976 185 G CA 0.341 45.413 45.100 -0.047 0.000 0.655 185 G HN 0.828 nan 8.290 nan 0.000 0.533 186 A N 0.210 122.994 122.820 -0.061 0.000 2.362 186 A HA 0.715 5.033 4.320 -0.003 0.000 0.276 186 A C 0.364 177.774 177.584 -0.290 0.000 1.153 186 A CA 0.821 52.767 52.037 -0.151 0.000 0.813 186 A CB 0.308 19.212 19.000 -0.160 0.000 1.081 186 A HN 1.772 nan 8.150 nan 0.000 0.507 187 N N 0.208 118.758 118.700 -0.251 0.000 3.308 187 N HA 0.188 4.926 4.740 -0.003 0.000 0.276 187 N C 0.669 176.271 175.510 0.153 0.000 1.533 187 N CA -0.302 52.713 53.050 -0.058 0.000 0.878 187 N CB 0.092 38.633 38.487 0.090 0.000 1.566 187 N HN 0.660 nan 8.380 nan 0.000 0.546 188 W N -0.096 121.311 121.300 0.178 0.000 2.350 188 W HA -0.034 4.625 4.660 -0.003 0.000 0.289 188 W C 0.468 177.029 176.519 0.071 0.000 1.215 188 W CA 0.982 58.422 57.345 0.159 0.000 1.236 188 W CB -0.568 28.919 29.460 0.045 0.000 1.130 188 W HN 0.460 nan 8.180 nan 0.000 0.541 189 R N -0.380 119.659 120.500 -0.769 0.000 2.276 189 R HA -0.005 4.334 4.340 -0.003 0.000 0.196 189 R C 0.007 175.806 176.300 -0.834 0.000 0.961 189 R CA 0.649 56.139 56.100 -1.016 0.000 1.024 189 R CB -0.180 29.319 30.300 -1.334 0.000 0.940 189 R HN 0.198 nan 8.270 nan 0.000 0.480 190 H N -0.798 118.202 119.070 -0.117 0.000 2.490 190 H HA 0.196 4.750 4.556 -0.003 0.000 0.230 190 H C -2.209 173.149 175.328 0.050 0.000 1.417 190 H CA -2.014 54.012 56.048 -0.037 0.000 1.449 190 H CB 1.490 31.211 29.762 -0.068 0.000 1.649 190 H HN -0.055 nan 8.280 nan 0.000 0.519 191 P HA -0.063 nan 4.420 nan 0.000 0.226 191 P C 0.719 178.286 177.300 0.446 0.000 1.153 191 P CA 1.100 64.449 63.100 0.415 0.000 0.777 191 P CB 0.565 32.471 31.700 0.343 0.000 0.794 192 E N -1.233 119.137 120.200 0.283 0.000 2.538 192 E HA 0.435 4.783 4.350 -0.003 0.000 0.207 192 E C 0.774 177.472 176.600 0.164 0.000 1.002 192 E CA 0.035 56.585 56.400 0.250 0.000 0.952 192 E CB 0.333 30.157 29.700 0.206 0.000 1.031 192 E HN 0.090 nan 8.360 nan 0.000 0.476 193 G N 0.733 109.608 108.800 0.126 0.000 2.371 193 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.663 193 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.663 193 G C -2.328 172.581 174.900 0.014 0.000 1.311 193 G CA -0.574 44.558 45.100 0.053 0.000 0.985 193 G HN -0.142 nan 8.290 nan 0.000 0.566 194 P HA 0.041 nan 4.420 nan 0.000 0.222 194 P C 0.700 177.876 177.300 -0.207 0.000 1.147 194 P CA 1.456 64.396 63.100 -0.268 0.000 0.790 194 P CB 0.106 31.679 31.700 -0.211 0.000 0.780 195 D N -0.410 119.955 120.400 -0.058 0.000 2.340 195 D HA 0.008 4.646 4.640 -0.003 0.000 0.220 195 D C 1.021 177.359 176.300 0.063 0.000 1.039 195 D CA 0.492 54.488 54.000 -0.006 0.000 0.866 195 D CB 0.177 40.976 40.800 -0.001 0.000 0.913 195 D HN 0.296 nan 8.370 nan 0.000 0.523 196 S N -0.823 114.948 115.700 0.118 0.000 2.687 196 S HA 0.591 5.059 4.470 -0.003 0.000 0.283 196 S C 0.084 174.824 174.600 0.234 0.000 1.170 196 S CA -0.551 57.749 58.200 0.165 0.000 1.008 196 S CB 2.864 66.166 63.200 0.170 0.000 1.026 196 S HN -0.039 nan 8.310 nan 0.000 0.541 197 T N -0.625 114.036 114.554 0.178 0.000 2.843 197 T HA 0.506 4.855 4.350 -0.003 0.000 0.302 197 T C 0.240 174.915 174.700 -0.041 0.000 1.232 197 T CA -0.657 61.489 62.100 0.077 0.000 1.009 197 T CB 0.964 69.899 68.868 0.111 0.000 1.254 197 T HN 0.845 nan 8.240 nan 0.000 0.504 198 I N 1.610 122.083 120.570 -0.162 0.000 3.928 198 I HA 0.360 4.528 4.170 -0.003 0.000 0.335 198 I C 1.571 177.546 176.117 -0.236 0.000 1.325 198 I CA -0.036 61.117 61.300 -0.244 0.000 1.107 198 I CB -0.121 37.794 38.000 -0.142 0.000 1.014 198 I HN 0.441 nan 8.210 nan 0.000 0.400 199 L N 2.230 123.386 121.223 -0.111 0.000 2.131 199 L HA -0.170 4.169 4.340 -0.003 0.000 0.210 199 L C 2.683 179.546 176.870 -0.012 0.000 1.092 199 L CA 1.448 56.273 54.840 -0.024 0.000 0.759 199 L CB -0.909 41.176 42.059 0.044 0.000 0.903 199 L HN 0.630 nan 8.230 nan 0.000 0.435 200 H N 0.345 119.395 119.070 -0.034 0.000 2.539 200 H HA 0.088 4.643 4.556 -0.003 0.000 0.269 200 H C 0.561 175.839 175.328 -0.083 0.000 0.980 200 H CA -0.149 55.874 56.048 -0.041 0.000 1.152 200 H CB 0.070 29.807 29.762 -0.042 0.000 1.407 200 H HN 0.449 nan 8.280 nan 0.000 0.564 201 R N 0.461 120.688 120.500 -0.454 0.000 2.718 201 R HA 0.292 4.630 4.340 -0.003 0.000 0.307 201 R C -2.508 173.700 176.300 -0.154 0.000 1.244 201 R CA -1.335 54.487 56.100 -0.463 0.000 1.348 201 R CB 0.457 30.198 30.300 -0.931 0.000 1.304 201 R HN 0.041 nan 8.270 nan 0.000 0.663 202 P HA -0.097 nan 4.420 nan 0.000 0.221 202 P C -0.099 177.270 177.300 0.114 0.000 1.150 202 P CA 1.015 64.149 63.100 0.057 0.000 0.800 202 P CB 0.284 32.020 31.700 0.061 0.000 0.787 203 D N -2.045 118.443 120.400 0.147 0.000 2.339 203 D HA 0.011 4.649 4.640 -0.003 0.000 0.217 203 D C 0.873 177.208 176.300 0.058 0.000 1.050 203 D CA 0.208 54.282 54.000 0.123 0.000 0.856 203 D CB -0.487 40.389 40.800 0.127 0.000 0.922 203 D HN 0.367 nan 8.370 nan 0.000 0.518 204 H N 1.139 120.174 119.070 -0.059 0.000 2.679 204 H HA 0.120 4.674 4.556 -0.003 0.000 0.369 204 H C -1.933 173.365 175.328 -0.050 0.000 1.178 204 H CA -1.509 54.497 56.048 -0.071 0.000 1.419 204 H CB 0.583 30.316 29.762 -0.048 0.000 1.458 204 H HN -0.046 nan 8.280 nan 0.000 0.605 205 P HA -0.076 nan 4.420 nan 0.000 0.268 205 P C 0.108 177.437 177.300 0.048 0.000 1.205 205 P CA 0.128 63.231 63.100 0.006 0.000 0.771 205 P CB 0.877 32.589 31.700 0.021 0.000 0.858 206 V N 4.980 124.877 119.914 -0.029 0.000 2.740 206 V HA 0.105 4.223 4.120 -0.003 0.000 0.303 206 V C 0.268 176.382 176.094 0.033 0.000 1.054 206 V CA 0.386 62.676 62.300 -0.015 0.000 1.106 206 V CB -0.257 31.406 31.823 -0.266 0.000 0.957 206 V HN 0.329 nan 8.190 nan 0.000 0.486 207 L N 5.257 126.555 121.223 0.126 0.000 2.256 207 L HA 0.672 5.010 4.340 -0.003 0.000 0.261 207 L C 0.326 177.331 176.870 0.225 0.000 1.022 207 L CA -1.196 53.718 54.840 0.124 0.000 0.828 207 L CB 1.333 43.436 42.059 0.073 0.000 1.374 207 L HN 0.719 nan 8.230 nan 0.000 0.436 208 H N -1.013 118.218 119.070 0.268 0.000 2.820 208 H HA -0.108 4.446 4.556 -0.003 0.000 0.295 208 H C -0.656 174.840 175.328 0.280 0.000 1.187 208 H CA 0.718 56.936 56.048 0.284 0.000 1.144 208 H CB -1.780 28.159 29.762 0.295 0.000 1.354 208 H HN 0.318 nan 8.280 nan 0.000 0.395 209 V N -0.650 119.464 119.914 0.334 0.000 2.398 209 V HA 0.623 4.741 4.120 -0.003 0.000 0.286 209 V C 0.963 177.336 176.094 0.466 0.000 1.026 209 V CA -0.292 62.189 62.300 0.303 0.000 0.868 209 V CB 2.077 34.002 31.823 0.171 0.000 0.982 209 V HN 0.389 nan 8.190 nan 0.000 0.443 210 S N 3.428 119.343 115.700 0.359 0.000 2.634 210 S HA 0.216 4.685 4.470 -0.003 0.000 0.261 210 S C 0.532 174.998 174.600 -0.223 0.000 1.271 210 S CA 0.059 58.446 58.200 0.311 0.000 0.985 210 S CB 0.603 63.952 63.200 0.249 0.000 0.968 210 S HN 1.018 nan 8.310 nan 0.000 0.568 211 W N 1.493 122.125 121.300 -1.114 0.000 2.338 211 W HA -0.111 4.547 4.660 -0.003 0.000 0.304 211 W C 1.949 178.037 176.519 -0.717 0.000 1.212 211 W CA 1.831 58.235 57.345 -1.570 0.000 1.264 211 W CB -0.492 28.035 29.460 -1.556 0.000 1.142 211 W HN 0.704 nan 8.180 nan 0.000 0.512 212 N N 0.485 119.105 118.700 -0.133 0.000 2.120 212 N HA -0.185 4.553 4.740 -0.003 0.000 0.188 212 N C 1.133 176.531 175.510 -0.187 0.000 1.024 212 N CA 1.892 54.881 53.050 -0.102 0.000 0.852 212 N CB -0.867 37.689 38.487 0.116 0.000 1.003 212 N HN 0.208 nan 8.380 nan 0.000 0.424 213 D N 1.331 121.700 120.400 -0.052 0.000 2.104 213 D HA -0.106 4.532 4.640 -0.003 0.000 0.194 213 D C 1.883 177.997 176.300 -0.310 0.000 0.994 213 D CA 1.191 55.222 54.000 0.051 0.000 0.830 213 D CB -0.357 40.619 40.800 0.294 0.000 0.959 213 D HN 0.228 nan 8.370 nan 0.000 0.452 214 A N 0.681 123.099 122.820 -0.670 0.000 1.902 214 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 214 A C 2.576 179.644 177.584 -0.859 0.000 1.181 214 A CA 1.324 52.573 52.037 -1.313 0.000 0.623 214 A CB -0.766 17.340 19.000 -1.490 0.000 0.818 214 A HN 0.152 nan 8.150 nan 0.000 0.443 215 V N -0.084 119.336 119.914 -0.824 0.000 2.343 215 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 215 V C 3.058 178.893 176.094 -0.432 0.000 1.051 215 V CA 1.896 63.797 62.300 -0.665 0.000 1.036 215 V CB -1.317 29.994 31.823 -0.853 0.000 0.654 215 V HN 0.626 nan 8.190 nan 0.000 0.451 216 A N -0.651 121.912 122.820 -0.428 0.000 1.865 216 A HA -0.307 4.012 4.320 -0.003 0.000 0.217 216 A C 2.175 179.422 177.584 -0.561 0.000 1.191 216 A CA 2.360 54.157 52.037 -0.401 0.000 0.623 216 A CB -0.883 17.788 19.000 -0.547 0.000 0.826 216 A HN 0.642 nan 8.150 nan 0.000 0.444 217 Y N 0.223 119.951 120.300 -0.954 0.000 2.070 217 Y HA -0.318 4.230 4.550 -0.003 0.000 0.280 217 Y C 2.694 178.408 175.900 -0.309 0.000 1.148 217 Y CA 1.825 59.264 58.100 -1.102 0.000 1.125 217 Y CB -0.869 37.264 38.460 -0.544 0.000 0.975 217 Y HN 0.386 nan 8.280 nan 0.000 0.492 218 c N -0.145 118.469 118.600 0.023 0.000 2.413 218 c HA -0.203 4.365 4.570 -0.003 0.000 0.276 218 c C 2.638 176.668 174.090 -0.101 0.000 1.248 218 c CA 1.861 58.233 56.329 0.072 0.000 1.742 218 c CB -1.442 41.131 42.510 0.105 0.000 2.017 218 c HN 0.687 nan 8.230 nan 0.000 0.481 219 T N -0.633 113.837 114.554 -0.140 0.000 2.777 219 T HA -0.224 4.124 4.350 -0.003 0.000 0.266 219 T C 1.435 176.078 174.700 -0.094 0.000 1.040 219 T CA 1.540 63.574 62.100 -0.110 0.000 1.141 219 T CB -0.425 68.382 68.868 -0.102 0.000 0.868 219 T HN 0.793 nan 8.240 nan 0.000 0.444 220 W N 2.435 123.557 121.300 -0.298 0.000 2.325 220 W HA -0.140 4.518 4.660 -0.003 0.000 0.299 220 W C 2.253 178.611 176.519 -0.269 0.000 1.215 220 W CA 1.154 58.351 57.345 -0.248 0.000 1.244 220 W CB -0.372 28.950 29.460 -0.230 0.000 1.140 220 W HN 0.210 nan 8.180 nan 0.000 0.523 221 A N -0.051 122.534 122.820 -0.392 0.000 2.238 221 A HA 0.385 4.704 4.320 -0.003 0.000 0.208 221 A C 1.670 179.046 177.584 -0.346 0.000 1.177 221 A CA 0.991 52.707 52.037 -0.535 0.000 0.804 221 A CB -1.176 17.604 19.000 -0.367 0.000 0.823 221 A HN 1.017 nan 8.150 nan 0.000 0.482 222 G N -0.751 107.889 108.800 -0.267 0.000 2.149 222 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.235 222 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.235 222 G C 0.151 174.991 174.900 -0.100 0.000 1.018 222 G CA 0.788 45.781 45.100 -0.179 0.000 0.728 222 G HN 0.635 nan 8.290 nan 0.000 0.508 223 K N -1.135 119.222 120.400 -0.071 0.000 2.047 223 K HA 0.865 5.184 4.320 -0.003 0.000 0.244 223 K C 0.441 177.044 176.600 0.005 0.000 1.048 223 K CA -0.853 55.435 56.287 0.002 0.000 0.871 223 K CB 1.308 33.840 32.500 0.054 0.000 1.445 223 K HN 0.484 nan 8.250 nan 0.000 0.514 224 R N -0.425 120.105 120.500 0.049 0.000 2.747 224 R HA 0.423 4.761 4.340 -0.003 0.000 0.272 224 R C -1.326 175.011 176.300 0.063 0.000 1.032 224 R CA -0.951 55.158 56.100 0.014 0.000 0.896 224 R CB 0.286 30.594 30.300 0.013 0.000 1.253 224 R HN 0.310 nan 8.270 nan 0.000 0.461 225 L N 1.913 123.135 121.223 -0.002 0.000 2.452 225 L HA 0.399 4.737 4.340 -0.003 0.000 0.267 225 L C -1.781 175.172 176.870 0.138 0.000 1.188 225 L CA -1.881 53.003 54.840 0.073 0.000 0.821 225 L CB 0.661 42.699 42.059 -0.034 0.000 1.102 225 L HN 0.502 nan 8.230 nan 0.000 0.470 226 P HA 0.113 nan 4.420 nan 0.000 0.276 226 P C -0.612 176.807 177.300 0.199 0.000 1.244 226 P CA -0.486 62.747 63.100 0.222 0.000 0.801 226 P CB 0.677 32.600 31.700 0.372 0.000 1.006 227 T N -2.654 111.974 114.554 0.123 0.000 2.813 227 T HA 0.055 4.404 4.350 -0.003 0.000 0.297 227 T C 1.264 176.100 174.700 0.226 0.000 1.036 227 T CA -0.287 61.897 62.100 0.140 0.000 1.044 227 T CB 0.522 69.433 68.868 0.071 0.000 0.993 227 T HN 0.537 nan 8.240 nan 0.000 0.535 228 E N 0.639 120.965 120.200 0.210 0.000 2.085 228 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 228 E C 2.310 179.099 176.600 0.315 0.000 0.994 228 E CA 1.221 57.769 56.400 0.245 0.000 0.801 228 E CB -0.550 29.249 29.700 0.166 0.000 0.743 228 E HN 0.815 nan 8.360 nan 0.000 0.453 229 A N 0.993 123.961 122.820 0.248 0.000 1.873 229 A HA -0.219 4.100 4.320 -0.003 0.000 0.215 229 A C 1.928 179.697 177.584 0.309 0.000 1.186 229 A CA 1.646 53.882 52.037 0.331 0.000 0.616 229 A CB -0.511 18.633 19.000 0.239 0.000 0.823 229 A HN 0.315 nan 8.150 nan 0.000 0.442 230 E N -1.595 118.710 120.200 0.175 0.000 2.058 230 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 230 E C 1.782 178.572 176.600 0.317 0.000 0.997 230 E CA 1.416 57.888 56.400 0.119 0.000 0.801 230 E CB -0.274 29.279 29.700 -0.245 0.000 0.746 230 E HN 0.835 nan 8.360 nan 0.000 0.450 231 W N 1.970 123.377 121.300 0.177 0.000 2.335 231 W HA -0.233 4.425 4.660 -0.003 0.000 0.311 231 W C 2.268 178.871 176.519 0.141 0.000 1.213 231 W CA 1.965 59.422 57.345 0.188 0.000 1.274 231 W CB 0.045 29.618 29.460 0.189 0.000 1.148 231 W HN 0.047 nan 8.180 nan 0.000 0.498 232 E N -1.159 119.385 120.200 0.573 0.000 2.072 232 E HA -0.326 4.022 4.350 -0.003 0.000 0.191 232 E C 2.156 178.759 176.600 0.005 0.000 0.985 232 E CA 1.496 58.144 56.400 0.413 0.000 0.801 232 E CB -0.732 29.271 29.700 0.505 0.000 0.750 232 E HN 0.394 nan 8.360 nan 0.000 0.452 233 Y N 1.299 121.324 120.300 -0.458 0.000 2.128 233 Y HA -0.232 4.316 4.550 -0.003 0.000 0.284 233 Y C 2.341 178.076 175.900 -0.276 0.000 1.154 233 Y CA 1.946 59.499 58.100 -0.911 0.000 1.149 233 Y CB -0.592 37.288 38.460 -0.966 0.000 0.976 233 Y HN 0.001 nan 8.280 nan 0.000 0.505 234 S N -0.977 114.605 115.700 -0.197 0.000 2.368 234 S HA -0.249 4.219 4.470 -0.003 0.000 0.224 234 S C 2.333 176.741 174.600 -0.319 0.000 1.029 234 S CA 1.182 59.269 58.200 -0.189 0.000 0.988 234 S CB -1.211 61.896 63.200 -0.155 0.000 0.838 234 S HN 0.745 nan 8.310 nan 0.000 0.462 235 c N 2.538 120.844 118.600 -0.491 0.000 2.401 235 c HA -0.071 4.497 4.570 -0.003 0.000 0.276 235 c C 2.676 176.560 174.090 -0.342 0.000 1.233 235 c CA 1.009 57.027 56.329 -0.518 0.000 1.753 235 c CB -1.230 40.914 42.510 -0.610 0.000 2.029 235 c HN 0.508 nan 8.230 nan 0.000 0.478 236 R N -0.025 120.293 120.500 -0.304 0.000 2.235 236 R HA 0.087 4.425 4.340 -0.003 0.000 0.213 236 R C 1.698 177.743 176.300 -0.424 0.000 1.059 236 R CA 0.864 56.803 56.100 -0.269 0.000 0.997 236 R CB -0.490 29.729 30.300 -0.135 0.000 0.884 236 R HN 0.698 nan 8.270 nan 0.000 0.462 237 G N 0.207 108.569 108.800 -0.730 0.000 2.305 237 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.287 237 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.287 237 G C 0.728 174.951 174.900 -1.128 0.000 1.036 237 G CA 0.575 44.957 45.100 -1.196 0.000 0.887 237 G HN 0.603 nan 8.290 nan 0.000 0.505 238 G N -2.196 106.036 108.800 -0.946 0.000 2.159 238 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.256 238 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.256 238 G C 0.366 175.183 174.900 -0.138 0.000 0.977 238 G CA 0.601 45.486 45.100 -0.358 0.000 0.652 238 G HN 1.371 nan 8.290 nan 0.000 0.531 239 L N -0.139 120.994 121.223 -0.151 0.000 2.344 239 L HA 0.669 5.007 4.340 -0.003 0.000 0.272 239 L C 0.386 177.284 176.870 0.048 0.000 1.035 239 L CA -1.337 53.477 54.840 -0.043 0.000 0.807 239 L CB 1.520 43.527 42.059 -0.087 0.000 1.237 239 L HN 0.263 nan 8.230 nan 0.000 0.442 240 H N 2.910 121.972 119.070 -0.013 0.000 2.488 240 H HA 0.261 4.815 4.556 -0.003 0.000 0.322 240 H C -0.069 175.249 175.328 -0.017 0.000 1.078 240 H CA -0.306 55.753 56.048 0.018 0.000 1.260 240 H CB 0.626 30.404 29.762 0.026 0.000 1.425 240 H HN 0.555 nan 8.280 nan 0.000 0.471 241 N N 3.064 121.451 118.700 -0.521 0.000 2.735 241 N HA -0.198 4.540 4.740 -0.003 0.000 0.248 241 N C -0.895 174.439 175.510 -0.293 0.000 1.083 241 N CA 0.599 53.354 53.050 -0.492 0.000 0.703 241 N CB -0.650 37.410 38.487 -0.711 0.000 1.005 241 N HN 0.621 nan 8.380 nan 0.000 0.550 242 R N 0.083 120.435 120.500 -0.247 0.000 2.643 242 R HA 0.406 4.744 4.340 -0.003 0.000 0.272 242 R C 1.753 177.821 176.300 -0.386 0.000 0.995 242 R CA -0.812 55.123 56.100 -0.276 0.000 1.032 242 R CB 0.508 30.667 30.300 -0.235 0.000 1.126 242 R HN 0.040 nan 8.270 nan 0.000 0.505 243 L N 0.511 121.385 121.223 -0.581 0.000 2.056 243 L HA -0.013 4.325 4.340 -0.003 0.000 0.207 243 L C 0.161 176.476 176.870 -0.925 0.000 1.078 243 L CA 1.595 55.890 54.840 -0.907 0.000 0.749 243 L CB -0.128 41.031 42.059 -1.500 0.000 0.901 243 L HN 0.289 nan 8.230 nan 0.000 0.433 244 F N -2.130 117.523 119.950 -0.496 0.000 2.598 244 F HA 0.380 4.906 4.527 -0.003 0.000 0.327 244 F C -1.597 173.708 175.800 -0.825 0.000 1.057 244 F CA -2.725 54.762 58.000 -0.855 0.000 0.957 244 F CB -0.329 37.698 39.000 -1.621 0.000 1.278 244 F HN -0.394 nan 8.300 nan 0.000 0.484 245 P HA -0.155 nan 4.420 nan 0.000 0.218 245 P C 0.729 177.952 177.300 -0.130 0.000 1.146 245 P CA 1.865 64.804 63.100 -0.268 0.000 0.813 245 P CB -0.083 31.577 31.700 -0.067 0.000 0.778 246 W N -2.180 119.156 121.300 0.059 0.000 3.177 246 W HA 0.600 5.258 4.660 -0.002 0.000 0.309 246 W C 0.531 177.040 176.519 -0.017 0.000 1.224 246 W CA 0.465 57.816 57.345 0.009 0.000 1.718 246 W CB -0.147 29.303 29.460 -0.016 0.000 1.078 246 W HN -0.009 nan 8.180 nan 0.000 0.618 247 G N 0.833 109.518 108.800 -0.192 0.000 2.302 247 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.264 247 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.264 247 G C -0.138 174.688 174.900 -0.124 0.000 1.335 247 G CA -0.063 44.996 45.100 -0.069 0.000 0.982 247 G HN -0.065 nan 8.290 nan 0.000 0.473 248 N N 0.218 118.910 118.700 -0.014 0.000 2.254 248 N HA 0.148 4.886 4.740 -0.003 0.000 0.190 248 N C 0.177 175.825 175.510 0.230 0.000 1.107 248 N CA 0.430 53.448 53.050 -0.054 0.000 0.869 248 N CB 0.468 38.908 38.487 -0.078 0.000 0.983 248 N HN 0.294 nan 8.380 nan 0.000 0.487 249 K N 1.219 121.823 120.400 0.341 0.000 2.201 249 K HA 0.131 4.449 4.320 -0.003 0.000 0.278 249 K C 0.934 177.832 176.600 0.496 0.000 1.027 249 K CA -0.458 56.033 56.287 0.341 0.000 0.909 249 K CB 2.346 34.943 32.500 0.162 0.000 1.062 249 K HN -0.086 nan 8.250 nan 0.000 0.465 250 L N 2.970 124.399 121.223 0.343 0.000 2.056 250 L HA -0.132 4.206 4.340 -0.003 0.000 0.207 250 L C 0.444 177.290 176.870 -0.040 0.000 1.078 250 L CA 1.970 56.862 54.840 0.085 0.000 0.749 250 L CB 0.019 42.093 42.059 0.026 0.000 0.901 250 L HN 0.582 nan 8.230 nan 0.000 0.433 251 Q N 1.662 121.404 119.800 -0.096 0.000 2.721 251 Q HA 0.311 4.649 4.340 -0.003 0.000 0.257 251 Q C -2.311 173.560 176.000 -0.215 0.000 1.070 251 Q CA -2.153 53.503 55.803 -0.244 0.000 0.910 251 Q CB 0.804 29.371 28.738 -0.284 0.000 1.163 251 Q HN 0.245 nan 8.270 nan 0.000 0.501 252 P HA -0.038 nan 4.420 nan 0.000 0.268 252 P C -0.534 176.656 177.300 -0.183 0.000 1.204 252 P CA 0.160 63.104 63.100 -0.260 0.000 0.768 252 P CB 0.663 32.092 31.700 -0.452 0.000 0.842 253 K N 2.048 122.393 120.400 -0.092 0.000 3.088 253 K HA -0.200 4.119 4.320 -0.003 0.000 0.273 253 K C 0.971 177.544 176.600 -0.045 0.000 1.111 253 K CA 0.682 56.942 56.287 -0.046 0.000 0.803 253 K CB -2.461 30.029 32.500 -0.017 0.000 1.226 253 K HN 0.920 nan 8.250 nan 0.000 0.485 254 G N 0.188 108.943 108.800 -0.075 0.000 2.168 254 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.257 254 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.257 254 G C -0.201 174.634 174.900 -0.107 0.000 0.997 254 G CA 0.907 45.955 45.100 -0.086 0.000 0.708 254 G HN 0.463 nan 8.290 nan 0.000 0.520 255 Q N -0.147 119.594 119.800 -0.098 0.000 2.309 255 Q HA 0.461 4.800 4.340 -0.003 0.000 0.264 255 Q C -0.229 175.725 176.000 -0.077 0.000 1.008 255 Q CA -0.936 54.858 55.803 -0.016 0.000 0.853 255 Q CB 1.359 30.181 28.738 0.140 0.000 1.314 255 Q HN 0.470 nan 8.270 nan 0.000 0.448 256 H N 1.663 120.790 119.070 0.095 0.000 2.767 256 H HA 0.008 4.562 4.556 -0.003 0.000 0.316 256 H C -0.363 175.010 175.328 0.076 0.000 1.059 256 H CA 0.633 56.715 56.048 0.056 0.000 1.461 256 H CB 0.693 30.536 29.762 0.135 0.000 1.475 256 H HN 0.712 nan 8.280 nan 0.000 0.531 257 Y N 0.636 120.664 120.300 -0.455 0.000 2.467 257 Y HA 0.385 4.933 4.550 -0.003 0.000 0.250 257 Y C 0.669 176.128 175.900 -0.735 0.000 1.155 257 Y CA 0.050 57.712 58.100 -0.729 0.000 1.249 257 Y CB 0.956 38.356 38.460 -1.767 0.000 1.146 257 Y HN 0.686 nan 8.280 nan 0.000 0.524 258 A N -0.207 122.151 122.820 -0.769 0.000 2.608 258 A HA 0.471 4.789 4.320 -0.003 0.000 0.292 258 A C -1.482 175.514 177.584 -0.980 0.000 1.066 258 A CA -0.881 50.675 52.037 -0.803 0.000 0.676 258 A CB 0.666 19.562 19.000 -0.173 0.000 1.277 258 A HN -0.003 nan 8.150 nan 0.000 0.413 259 N N 1.150 119.397 118.700 -0.754 0.000 2.521 259 N HA 0.509 5.247 4.740 -0.003 0.000 0.236 259 N C -0.205 175.244 175.510 -0.102 0.000 1.067 259 N CA -0.105 52.749 53.050 -0.326 0.000 0.939 259 N CB -0.344 38.109 38.487 -0.058 0.000 1.201 259 N HN 0.702 nan 8.380 nan 0.000 0.511 260 I N -1.637 118.874 120.570 -0.098 0.000 3.690 260 I HA 0.670 4.838 4.170 -0.003 0.000 0.280 260 I C -0.559 175.654 176.117 0.160 0.000 1.145 260 I CA -1.174 60.120 61.300 -0.010 0.000 1.144 260 I CB 1.161 39.011 38.000 -0.250 0.000 1.378 260 I HN 0.179 nan 8.210 nan 0.000 0.478 261 W N 1.931 123.256 121.300 0.041 0.000 2.438 261 W HA 0.511 5.170 4.660 -0.002 0.000 0.324 261 W C -1.462 175.177 176.519 0.200 0.000 1.119 261 W CA -0.111 57.325 57.345 0.152 0.000 1.221 261 W CB 1.809 31.399 29.460 0.217 0.000 1.253 261 W HN 0.569 nan 8.180 nan 0.000 0.555 262 Q N 2.591 122.416 119.800 0.041 0.000 2.365 262 Q HA 0.703 5.042 4.340 -0.003 0.000 0.269 262 Q C 0.196 176.216 176.000 0.034 0.000 1.061 262 Q CA 0.143 56.047 55.803 0.169 0.000 0.816 262 Q CB 2.138 30.898 28.738 0.037 0.000 1.325 262 Q HN 0.820 nan 8.270 nan 0.000 0.446 263 G N 0.974 109.921 108.800 0.247 0.000 2.384 263 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.204 263 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.204 263 G C -1.287 173.769 174.900 0.261 0.000 1.237 263 G CA -0.923 44.293 45.100 0.193 0.000 1.060 263 G HN 0.572 nan 8.290 nan 0.000 0.514 264 E N 0.082 120.435 120.200 0.255 0.000 2.046 264 E HA 0.487 4.835 4.350 -0.003 0.000 0.279 264 E C -0.734 175.937 176.600 0.117 0.000 0.989 264 E CA -0.669 55.798 56.400 0.111 0.000 0.798 264 E CB 0.399 30.131 29.700 0.052 0.000 1.086 264 E HN 0.437 nan 8.360 nan 0.000 0.399 265 F N 7.018 126.713 119.950 -0.424 0.000 2.456 265 F HA 0.257 4.782 4.527 -0.003 0.000 0.358 265 F C -1.511 173.830 175.800 -0.765 0.000 1.095 265 F CA -1.630 55.756 58.000 -1.022 0.000 1.216 265 F CB 1.087 39.113 39.000 -1.624 0.000 1.125 265 F HN 0.403 nan 8.300 nan 0.000 0.549 266 P HA 0.025 nan 4.420 nan 0.000 0.274 266 P C 0.939 177.993 177.300 -0.411 0.000 1.352 266 P CA 0.450 62.504 63.100 -1.743 0.000 0.947 266 P CB 0.160 30.739 31.700 -1.869 0.000 1.437 267 V N -2.854 116.944 119.914 -0.192 0.000 2.488 267 V HA 0.133 4.251 4.120 -0.003 0.000 0.246 267 V C 0.670 176.832 176.094 0.114 0.000 1.046 267 V CA 1.262 63.543 62.300 -0.031 0.000 1.053 267 V CB -1.417 30.376 31.823 -0.049 0.000 0.679 267 V HN 0.002 nan 8.190 nan 0.000 0.458 268 T N 2.480 117.185 114.554 0.251 0.000 3.031 268 T HA 0.380 4.728 4.350 -0.003 0.000 0.305 268 T C -1.032 173.730 174.700 0.104 0.000 0.985 268 T CA -0.224 61.965 62.100 0.149 0.000 1.008 268 T CB 1.088 69.997 68.868 0.069 0.000 1.005 268 T HN 0.383 nan 8.240 nan 0.000 0.444 269 N N 2.051 120.544 118.700 -0.345 0.000 2.469 269 N HA 0.179 4.918 4.740 -0.003 0.000 0.253 269 N C 1.404 176.637 175.510 -0.461 0.000 0.970 269 N CA -0.393 52.071 53.050 -0.975 0.000 0.940 269 N CB 1.554 39.165 38.487 -1.461 0.000 1.128 269 N HN 0.680 nan 8.380 nan 0.000 0.503 270 T N 0.334 114.687 114.554 -0.335 0.000 2.962 270 T HA 0.055 4.403 4.350 -0.003 0.000 0.270 270 T C 1.277 175.865 174.700 -0.187 0.000 1.088 270 T CA 0.797 62.784 62.100 -0.188 0.000 1.127 270 T CB -0.455 68.349 68.868 -0.107 0.000 0.883 270 T HN 0.650 nan 8.240 nan 0.000 0.493 271 G N 1.459 110.116 108.800 -0.237 0.000 2.198 271 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.260 271 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.260 271 G C 0.454 175.248 174.900 -0.178 0.000 1.025 271 G CA 0.699 45.685 45.100 -0.190 0.000 0.769 271 G HN 0.665 nan 8.290 nan 0.000 0.507 272 E N 0.443 120.540 120.200 -0.172 0.000 2.130 272 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 272 E C 2.014 178.452 176.600 -0.271 0.000 0.998 272 E CA 1.741 58.047 56.400 -0.156 0.000 0.806 272 E CB -0.112 29.540 29.700 -0.080 0.000 0.738 272 E HN 0.648 nan 8.360 nan 0.000 0.459 273 D N -1.659 118.495 120.400 -0.409 0.000 2.363 273 D HA 0.030 4.668 4.640 -0.003 0.000 0.226 273 D C 1.231 177.511 176.300 -0.033 0.000 1.020 273 D CA 0.905 54.648 54.000 -0.428 0.000 0.892 273 D CB 0.364 40.886 40.800 -0.465 0.000 0.900 273 D HN 0.347 nan 8.370 nan 0.000 0.531 274 G N -1.218 107.458 108.800 -0.207 0.000 2.201 274 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.212 274 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.212 274 G C -0.143 174.152 174.900 -1.009 0.000 0.994 274 G CA -0.176 44.592 45.100 -0.553 0.000 0.644 274 G HN 0.267 nan 8.290 nan 0.000 0.508 275 F N 0.321 120.264 119.950 -0.011 0.000 2.585 275 F HA 0.535 5.061 4.527 -0.002 0.000 0.319 275 F C 0.930 176.696 175.800 -0.057 0.000 1.165 275 F CA -0.788 57.206 58.000 -0.009 0.000 0.949 275 F CB 1.655 40.684 39.000 0.049 0.000 1.218 275 F HN -0.035 nan 8.300 nan 0.000 0.453 276 Q N 1.791 121.624 119.800 0.056 0.000 2.033 276 Q HA 0.130 4.469 4.340 -0.003 0.000 0.196 276 Q C 1.546 177.520 176.000 -0.044 0.000 0.970 276 Q CA 1.108 56.894 55.803 -0.027 0.000 0.828 276 Q CB 0.133 28.837 28.738 -0.056 0.000 0.895 276 Q HN 0.925 nan 8.270 nan 0.000 0.440 277 G N 0.423 109.142 108.800 -0.135 0.000 2.829 277 G HA2 0.170 4.128 3.960 -0.003 0.000 0.173 277 G HA3 0.170 4.128 3.960 -0.003 0.000 0.173 277 G C -0.049 174.512 174.900 -0.565 0.000 1.476 277 G CA 0.117 44.845 45.100 -0.620 0.000 1.072 277 G HN 0.313 nan 8.290 nan 0.000 0.577 278 T N -1.860 112.451 114.554 -0.406 0.000 2.813 278 T HA 0.563 4.911 4.350 -0.003 0.000 0.297 278 T C 0.132 174.757 174.700 -0.125 0.000 1.036 278 T CA 0.198 62.235 62.100 -0.105 0.000 1.044 278 T CB 1.292 70.227 68.868 0.112 0.000 0.993 278 T HN 1.022 nan 8.240 nan 0.000 0.535 279 A N 1.749 124.259 122.820 -0.516 0.000 2.350 279 A HA 0.804 5.122 4.320 -0.003 0.000 0.318 279 A C -2.761 174.122 177.584 -1.167 0.000 1.132 279 A CA -2.532 48.784 52.037 -1.201 0.000 0.811 279 A CB 0.453 18.490 19.000 -1.605 0.000 1.313 279 A HN 0.669 nan 8.150 nan 0.000 0.454 280 P HA 0.038 nan 4.420 nan 0.000 0.266 280 P C 1.268 178.285 177.300 -0.471 0.000 1.193 280 P CA 0.328 63.029 63.100 -0.666 0.000 0.770 280 P CB 0.370 31.850 31.700 -0.366 0.000 0.836 281 V N -0.347 119.308 119.914 -0.431 0.000 2.759 281 V HA -0.162 3.957 4.120 -0.003 0.000 0.256 281 V C 0.997 176.919 176.094 -0.287 0.000 1.080 281 V CA 2.067 64.165 62.300 -0.336 0.000 1.101 281 V CB -1.328 30.261 31.823 -0.390 0.000 0.698 281 V HN 0.508 nan 8.190 nan 0.000 0.477 282 D N 0.724 120.826 120.400 -0.496 0.000 2.388 282 D HA 0.408 5.046 4.640 -0.003 0.000 0.221 282 D C 0.693 176.879 176.300 -0.189 0.000 1.133 282 D CA 0.349 54.084 54.000 -0.441 0.000 0.831 282 D CB -0.000 40.458 40.800 -0.570 0.000 0.962 282 D HN 0.667 nan 8.370 nan 0.000 0.502 283 A N 0.099 122.846 122.820 -0.122 0.000 2.332 283 A HA 0.577 4.895 4.320 -0.003 0.000 0.258 283 A C -0.102 177.556 177.584 0.123 0.000 1.087 283 A CA -0.360 51.585 52.037 -0.154 0.000 0.802 283 A CB -0.033 18.726 19.000 -0.403 0.000 1.042 283 A HN 0.147 nan 8.150 nan 0.000 0.489 284 F N -2.439 117.527 119.950 0.026 0.000 2.183 284 F HA -0.125 4.401 4.527 -0.003 0.000 0.318 284 F C -2.402 173.347 175.800 -0.084 0.000 1.271 284 F CA 0.437 58.398 58.000 -0.064 0.000 0.912 284 F CB -1.417 37.526 39.000 -0.094 0.000 4.135 284 F HN 0.475 nan 8.300 nan 0.000 0.137 285 P HA 0.235 nan 4.420 nan 0.000 0.272 285 P C -2.409 174.682 177.300 -0.348 0.000 1.223 285 P CA -0.892 62.031 63.100 -0.295 0.000 0.784 285 P CB 0.296 31.606 31.700 -0.650 0.000 0.923 286 P HA 0.076 nan 4.420 nan 0.000 0.274 286 P C -0.439 176.689 177.300 -0.286 0.000 1.237 286 P CA -0.159 62.492 63.100 -0.750 0.000 0.793 286 P CB 0.488 31.708 31.700 -0.799 0.000 0.977 287 N N 0.056 118.628 118.700 -0.214 0.000 2.374 287 N HA 0.064 4.802 4.740 -0.003 0.000 0.284 287 N C 1.541 176.963 175.510 -0.147 0.000 1.280 287 N CA 0.085 53.078 53.050 -0.096 0.000 0.963 287 N CB -1.138 37.284 38.487 -0.109 0.000 1.141 287 N HN 0.434 nan 8.380 nan 0.000 0.565 288 G N -1.703 106.979 108.800 -0.197 0.000 2.470 288 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.220 288 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.220 288 G C 0.345 175.176 174.900 -0.115 0.000 1.121 288 G CA 0.592 45.575 45.100 -0.194 0.000 0.766 288 G HN 0.556 nan 8.290 nan 0.000 0.553 289 Y N -0.121 120.068 120.300 -0.184 0.000 2.457 289 Y HA 0.351 4.900 4.550 -0.003 0.000 0.263 289 Y C 2.005 177.783 175.900 -0.202 0.000 1.164 289 Y CA -0.867 57.103 58.100 -0.217 0.000 1.274 289 Y CB 0.065 38.347 38.460 -0.297 0.000 1.097 289 Y HN 0.261 nan 8.280 nan 0.000 0.523 290 G N 0.349 109.107 108.800 -0.070 0.000 2.131 290 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.223 290 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.223 290 G C -0.194 174.591 174.900 -0.191 0.000 0.990 290 G CA -0.179 44.845 45.100 -0.127 0.000 0.671 290 G HN 0.217 nan 8.290 nan 0.000 0.521 291 L N 0.138 121.227 121.223 -0.224 0.000 2.307 291 L HA 0.643 4.981 4.340 -0.003 0.000 0.282 291 L C 0.102 176.807 176.870 -0.276 0.000 1.051 291 L CA -1.253 53.477 54.840 -0.184 0.000 0.804 291 L CB 0.907 42.872 42.059 -0.156 0.000 1.197 291 L HN 0.077 nan 8.230 nan 0.000 0.431 292 Y N 2.126 122.377 120.300 -0.081 0.000 2.360 292 Y HA 0.269 4.818 4.550 -0.003 0.000 0.337 292 Y C 0.768 176.699 175.900 0.051 0.000 1.039 292 Y CA -0.864 57.250 58.100 0.023 0.000 1.109 292 Y CB 1.097 39.623 38.460 0.110 0.000 1.201 292 Y HN 0.606 nan 8.280 nan 0.000 0.458 293 N N 1.658 120.472 118.700 0.190 0.000 2.725 293 N HA -0.256 4.482 4.740 -0.003 0.000 0.249 293 N C 0.863 176.454 175.510 0.134 0.000 1.103 293 N CA 0.883 54.022 53.050 0.149 0.000 0.707 293 N CB -0.970 37.605 38.487 0.147 0.000 1.043 293 N HN 0.781 nan 8.380 nan 0.000 0.553 294 I N -0.018 120.610 120.570 0.096 0.000 2.439 294 I HA -0.106 4.062 4.170 -0.003 0.000 0.251 294 I C 0.997 177.239 176.117 0.208 0.000 1.139 294 I CA 0.811 62.150 61.300 0.064 0.000 1.438 294 I CB 0.340 38.221 38.000 -0.198 0.000 1.085 294 I HN 0.170 nan 8.210 nan 0.000 0.427 295 V N -0.353 119.664 119.914 0.172 0.000 2.532 295 V HA 0.885 5.003 4.120 -0.003 0.000 0.295 295 V C 0.409 176.560 176.094 0.096 0.000 1.041 295 V CA -0.233 62.172 62.300 0.175 0.000 0.926 295 V CB 0.355 32.294 31.823 0.193 0.000 0.992 295 V HN 0.614 nan 8.190 nan 0.000 0.457 296 G N 2.923 111.725 108.800 0.003 0.000 2.782 296 G HA2 0.011 3.969 3.960 -0.003 0.000 0.228 296 G HA3 0.011 3.969 3.960 -0.003 0.000 0.228 296 G C 0.053 174.947 174.900 -0.011 0.000 1.372 296 G CA 1.038 46.108 45.100 -0.050 0.000 0.862 296 G HN 2.226 nan 8.290 nan 0.000 0.547 297 N N -2.139 116.584 118.700 0.038 0.000 2.805 297 N HA -0.019 4.719 4.740 -0.003 0.000 0.199 297 N C 0.662 176.290 175.510 0.196 0.000 0.547 297 N CA 3.657 56.783 53.050 0.126 0.000 1.738 297 N CB -1.473 37.047 38.487 0.055 0.000 1.508 297 N HN 2.489 nan 8.380 nan 0.000 0.380 298 A N -0.979 121.926 122.820 0.141 0.000 2.324 298 A HA 0.575 4.893 4.320 -0.003 0.000 0.330 298 A C -0.529 177.119 177.584 0.107 0.000 1.165 298 A CA -0.265 51.870 52.037 0.162 0.000 0.813 298 A CB 0.172 19.275 19.000 0.173 0.000 1.197 298 A HN 0.404 nan 8.150 nan 0.000 0.484 299 W N 0.815 122.116 121.300 0.001 0.000 2.226 299 W HA 0.279 4.938 4.660 -0.003 0.000 0.352 299 W C 0.553 177.038 176.519 -0.057 0.000 1.277 299 W CA 1.000 58.300 57.345 -0.075 0.000 1.305 299 W CB 0.457 29.793 29.460 -0.207 0.000 1.193 299 W HN 0.595 nan 8.180 nan 0.000 0.596 300 E N 1.299 121.640 120.200 0.235 0.000 2.241 300 E HA 0.133 4.482 4.350 -0.003 0.000 0.263 300 E C -1.301 175.380 176.600 0.135 0.000 0.882 300 E CA -0.871 55.659 56.400 0.217 0.000 0.769 300 E CB 0.935 30.867 29.700 0.386 0.000 1.185 300 E HN 0.308 nan 8.360 nan 0.000 0.415 301 W N 2.294 123.724 121.300 0.216 0.000 2.158 301 W HA 0.115 4.773 4.660 -0.003 0.000 0.339 301 W C 1.050 177.658 176.519 0.149 0.000 1.294 301 W CA 0.108 57.555 57.345 0.170 0.000 1.231 301 W CB 0.845 30.399 29.460 0.157 0.000 1.143 301 W HN 0.404 nan 8.180 nan 0.000 0.571 302 T N -2.173 112.664 114.554 0.473 0.000 2.888 302 T HA 0.313 4.662 4.350 -0.003 0.000 0.288 302 T C 0.940 175.898 174.700 0.430 0.000 1.063 302 T CA -0.298 62.011 62.100 0.348 0.000 1.010 302 T CB 1.336 70.342 68.868 0.230 0.000 1.214 302 T HN 0.401 nan 8.240 nan 0.000 0.533 303 S N -0.626 115.260 115.700 0.311 0.000 2.461 303 S HA 0.058 4.527 4.470 -0.003 0.000 0.228 303 S C 0.123 174.844 174.600 0.201 0.000 1.005 303 S CA 0.084 58.486 58.200 0.337 0.000 0.942 303 S CB -0.724 62.581 63.200 0.175 0.000 0.776 303 S HN 0.768 nan 8.310 nan 0.000 0.514 304 D N 1.526 122.019 120.400 0.155 0.000 2.414 304 D HA 0.269 4.907 4.640 -0.003 0.000 0.242 304 D C -0.453 175.866 176.300 0.031 0.000 1.129 304 D CA -0.115 53.941 54.000 0.093 0.000 0.885 304 D CB 0.226 41.119 40.800 0.156 0.000 1.198 304 D HN 0.436 nan 8.370 nan 0.000 0.437 305 W N 1.884 123.215 121.300 0.052 0.000 2.170 305 W HA 0.065 4.724 4.660 -0.003 0.000 0.342 305 W C 0.709 177.307 176.519 0.131 0.000 1.294 305 W CA -0.927 56.440 57.345 0.037 0.000 1.246 305 W CB 0.428 29.892 29.460 0.007 0.000 1.156 305 W HN 0.293 nan 8.180 nan 0.000 0.572 306 W N 4.616 126.086 121.300 0.283 0.000 2.266 306 W HA 0.376 5.035 4.660 -0.003 0.000 0.317 306 W C -0.757 175.826 176.519 0.106 0.000 1.310 306 W CA 0.061 57.498 57.345 0.153 0.000 1.207 306 W CB 1.295 30.811 29.460 0.093 0.000 1.199 306 W HN 0.234 nan 8.180 nan 0.000 0.544 307 T N 3.990 118.247 114.554 -0.495 0.000 2.864 307 T HA 0.346 4.695 4.350 -0.003 0.000 0.299 307 T C 0.223 174.306 174.700 -1.028 0.000 1.166 307 T CA -0.357 61.389 62.100 -0.589 0.000 1.007 307 T CB 1.375 70.100 68.868 -0.239 0.000 1.219 307 T HN 0.510 nan 8.240 nan 0.000 0.506 308 V N 0.430 119.818 119.914 -0.877 0.000 3.578 308 V HA 0.516 4.634 4.120 -0.003 0.000 0.290 308 V C 0.149 175.580 176.094 -1.105 0.000 1.376 308 V CA 0.073 61.807 62.300 -0.943 0.000 1.083 308 V CB -0.560 30.897 31.823 -0.610 0.000 0.911 308 V HN 0.780 nan 8.190 nan 0.000 0.433 309 H N 2.773 121.435 119.070 -0.680 0.000 2.641 309 H HA 0.578 5.133 4.556 -0.003 0.000 0.295 309 H C -0.697 174.316 175.328 -0.525 0.000 1.070 309 H CA -0.225 55.526 56.048 -0.494 0.000 1.257 309 H CB 0.371 29.980 29.762 -0.256 0.000 1.393 309 H HN 0.526 nan 8.280 nan 0.000 0.464 310 H N 0.744 119.796 119.070 -0.030 0.000 2.524 310 H HA 0.177 4.731 4.556 -0.003 0.000 0.353 310 H C 0.289 175.600 175.328 -0.028 0.000 1.136 310 H CA -0.555 55.465 56.048 -0.046 0.000 1.193 310 H CB 2.100 31.811 29.762 -0.084 0.000 1.558 310 H HN 0.441 nan 8.280 nan 0.000 0.515 311 S N 0.644 116.398 115.700 0.090 0.000 2.617 311 S HA 0.126 4.594 4.470 -0.003 0.000 0.269 311 S C 1.345 175.955 174.600 0.017 0.000 1.292 311 S CA -0.371 57.850 58.200 0.035 0.000 1.010 311 S CB 0.640 63.848 63.200 0.013 0.000 0.944 311 S HN 0.512 nan 8.310 nan 0.000 0.536 312 V N 0.963 120.875 119.914 -0.003 0.000 3.623 312 V HA 0.238 4.356 4.120 -0.003 0.000 0.271 312 V C 0.767 176.841 176.094 -0.033 0.000 1.248 312 V CA 0.372 62.658 62.300 -0.023 0.000 1.156 312 V CB -1.609 30.201 31.823 -0.022 0.000 0.870 312 V HN 0.884 nan 8.190 nan 0.000 0.453 313 E N 1.107 121.292 120.200 -0.025 0.000 2.413 313 E HA 0.094 4.442 4.350 -0.003 0.000 0.263 313 E C -0.568 176.006 176.600 -0.043 0.000 1.015 313 E CA -0.342 56.041 56.400 -0.029 0.000 0.916 313 E CB 0.493 30.181 29.700 -0.020 0.000 0.947 313 E HN 0.672 nan 8.360 nan 0.000 0.440 314 E N 1.758 121.931 120.200 -0.044 0.000 2.360 314 E HA 0.112 4.460 4.350 -0.003 0.000 0.269 314 E C -0.248 176.324 176.600 -0.047 0.000 1.022 314 E CA 0.211 56.577 56.400 -0.055 0.000 0.887 314 E CB 1.006 30.678 29.700 -0.047 0.000 0.990 314 E HN 0.684 nan 8.360 nan 0.000 0.426 315 T N -0.106 114.414 114.554 -0.056 0.000 2.883 315 T HA 0.581 4.929 4.350 -0.003 0.000 0.296 315 T C -1.057 173.621 174.700 -0.037 0.000 1.117 315 T CA -1.015 61.061 62.100 -0.039 0.000 1.006 315 T CB 1.209 70.056 68.868 -0.035 0.000 1.191 315 T HN 0.213 nan 8.240 nan 0.000 0.508 316 L N 2.093 123.302 121.223 -0.023 0.000 2.343 316 L HA 0.562 4.901 4.340 -0.003 0.000 0.278 316 L C -0.302 176.560 176.870 -0.014 0.000 0.996 316 L CA 0.048 54.877 54.840 -0.020 0.000 0.831 316 L CB 0.701 42.751 42.059 -0.015 0.000 1.232 316 L HN 0.836 nan 8.230 nan 0.000 0.413 317 N N 3.407 122.096 118.700 -0.019 0.000 2.705 317 N HA -0.145 4.593 4.740 -0.003 0.000 0.255 317 N C -2.350 173.156 175.510 -0.006 0.000 1.008 317 N CA 0.778 53.813 53.050 -0.024 0.000 0.742 317 N CB -1.228 37.240 38.487 -0.031 0.000 0.906 317 N HN 0.533 nan 8.380 nan 0.000 0.541 318 P HA 0.064 nan 4.420 nan 0.000 0.271 318 P C 0.357 177.678 177.300 0.035 0.000 1.218 318 P CA 0.106 63.217 63.100 0.019 0.000 0.780 318 P CB 0.838 32.547 31.700 0.015 0.000 0.901 319 K N 1.137 121.566 120.400 0.048 0.000 2.358 319 K HA 0.333 4.651 4.320 -0.003 0.000 0.200 319 K C 0.974 177.631 176.600 0.094 0.000 1.030 319 K CA 0.169 56.495 56.287 0.065 0.000 1.097 319 K CB 0.276 32.814 32.500 0.063 0.000 0.862 319 K HN 0.847 nan 8.250 nan 0.000 0.534 320 G N 3.015 111.871 108.800 0.094 0.000 2.728 320 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.294 320 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.294 320 G C -2.767 172.217 174.900 0.140 0.000 1.342 320 G CA -1.064 44.109 45.100 0.122 0.000 0.866 320 G HN 0.018 nan 8.290 nan 0.000 0.534 321 P HA 0.304 nan 4.420 nan 0.000 0.274 321 P C -1.824 175.603 177.300 0.211 0.000 1.237 321 P CA -0.997 62.186 63.100 0.137 0.000 0.793 321 P CB 0.916 32.670 31.700 0.090 0.000 0.977 322 P HA -0.029 nan 4.420 nan 0.000 0.233 322 P C 0.236 177.592 177.300 0.093 0.000 1.167 322 P CA 0.778 63.970 63.100 0.153 0.000 0.770 322 P CB 0.302 32.044 31.700 0.070 0.000 0.837 323 S N -2.140 113.461 115.700 -0.166 0.000 2.651 323 S HA 0.821 5.289 4.470 -0.003 0.000 0.279 323 S C -0.303 173.705 174.600 -0.987 0.000 1.148 323 S CA -0.179 57.617 58.200 -0.674 0.000 0.837 323 S CB 2.169 65.138 63.200 -0.384 0.000 1.138 323 S HN 0.313 nan 8.310 nan 0.000 0.478 324 G N 0.200 108.092 108.800 -1.514 0.000 2.320 324 G HA2 0.428 4.386 3.960 -0.003 0.000 0.296 324 G HA3 0.428 4.386 3.960 -0.003 0.000 0.296 324 G C -0.680 173.602 174.900 -1.031 0.000 1.306 324 G CA -0.216 44.320 45.100 -0.939 0.000 0.836 324 G HN 0.932 nan 8.290 nan 0.000 0.517 325 K N -1.221 118.980 120.400 -0.332 0.000 2.474 325 K HA 0.358 4.676 4.320 -0.003 0.000 0.204 325 K C -0.658 176.049 176.600 0.178 0.000 1.220 325 K CA 0.030 56.246 56.287 -0.118 0.000 0.966 325 K CB 1.027 33.477 32.500 -0.082 0.000 1.049 325 K HN 0.247 nan 8.250 nan 0.000 0.554 326 D N 0.959 121.515 120.400 0.260 0.000 2.457 326 D HA 0.345 4.983 4.640 -0.003 0.000 0.240 326 D C -0.706 175.782 176.300 0.312 0.000 1.041 326 D CA -0.595 53.527 54.000 0.203 0.000 0.861 326 D CB 1.486 42.275 40.800 -0.019 0.000 1.394 326 D HN -0.080 nan 8.370 nan 0.000 0.473 327 R N 0.488 121.045 120.500 0.095 0.000 2.573 327 R HA 0.543 4.882 4.340 -0.003 0.000 0.272 327 R C -0.637 175.824 176.300 0.268 0.000 1.009 327 R CA -0.870 55.239 56.100 0.015 0.000 1.059 327 R CB 1.167 31.150 30.300 -0.528 0.000 1.112 327 R HN 0.221 nan 8.270 nan 0.000 0.517 328 V N 3.086 123.186 119.914 0.310 0.000 2.530 328 V HA 0.157 4.276 4.120 -0.003 0.000 0.282 328 V C 0.584 176.818 176.094 0.233 0.000 1.048 328 V CA -0.194 62.300 62.300 0.323 0.000 0.997 328 V CB 0.694 32.712 31.823 0.325 0.000 0.987 328 V HN 0.660 nan 8.190 nan 0.000 0.477 329 K N 4.513 124.926 120.400 0.022 0.000 2.267 329 K HA 0.799 5.117 4.320 -0.003 0.000 0.246 329 K C -1.119 175.488 176.600 0.012 0.000 0.954 329 K CA -1.191 55.038 56.287 -0.097 0.000 0.824 329 K CB 2.337 34.553 32.500 -0.473 0.000 1.167 329 K HN 0.307 nan 8.250 nan 0.000 0.431 330 K N 0.071 120.434 120.400 -0.061 0.000 2.482 330 K HA 0.434 4.753 4.320 -0.003 0.000 0.257 330 K C 0.187 176.576 176.600 -0.353 0.000 0.969 330 K CA -0.369 55.693 56.287 -0.375 0.000 0.842 330 K CB 1.743 33.278 32.500 -1.608 0.000 1.359 330 K HN 0.982 nan 8.250 nan 0.000 0.441 331 G N 0.145 108.715 108.800 -0.384 0.000 2.213 331 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.226 331 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.226 331 G C 0.539 175.138 174.900 -0.502 0.000 0.992 331 G CA 0.335 45.354 45.100 -0.135 0.000 0.632 331 G HN 1.317 nan 8.290 nan 0.000 0.511 332 G N -1.120 106.771 108.800 -1.515 0.000 2.796 332 G HA2 0.396 4.355 3.960 -0.003 0.000 0.226 332 G HA3 0.396 4.355 3.960 -0.003 0.000 0.226 332 G C 0.200 174.442 174.900 -1.097 0.000 1.381 332 G CA 1.053 45.230 45.100 -1.539 0.000 0.867 332 G HN 2.549 nan 8.290 nan 0.000 0.552 333 S N -2.159 113.155 115.700 -0.642 0.000 2.776 333 S HA 0.665 5.134 4.470 -0.003 0.000 0.292 333 S C 0.801 175.338 174.600 -0.104 0.000 1.187 333 S CA 0.353 58.361 58.200 -0.319 0.000 0.834 333 S CB 0.775 63.802 63.200 -0.288 0.000 1.199 333 S HN 2.197 nan 8.310 nan 0.000 0.514 334 Y N -0.140 120.188 120.300 0.047 0.000 2.556 334 Y HA 0.160 4.708 4.550 -0.003 0.000 0.290 334 Y C 1.676 177.719 175.900 0.238 0.000 1.149 334 Y CA 0.907 59.075 58.100 0.113 0.000 1.329 334 Y CB -0.550 37.995 38.460 0.141 0.000 0.975 334 Y HN 0.363 nan 8.280 nan 0.000 0.561 335 M N -0.019 119.534 119.600 -0.079 0.000 2.509 335 M HA 0.106 4.584 4.480 -0.003 0.000 0.250 335 M C 0.456 176.746 176.300 -0.017 0.000 1.132 335 M CA 0.203 55.529 55.300 0.043 0.000 1.080 335 M CB -0.329 32.116 32.600 -0.258 0.000 1.408 335 M HN 0.088 nan 8.290 nan 0.000 0.484 336 S N 0.762 116.454 115.700 -0.013 0.000 2.572 336 S HA 0.198 4.666 4.470 -0.003 0.000 0.279 336 S C -0.139 174.538 174.600 0.128 0.000 1.341 336 S CA -0.009 58.160 58.200 -0.052 0.000 1.043 336 S CB 0.738 63.971 63.200 0.056 0.000 0.887 336 S HN 0.356 nan 8.310 nan 0.000 0.516 337 H N 0.711 119.752 119.070 -0.048 0.000 3.079 337 H HA 0.253 4.807 4.556 -0.003 0.000 0.356 337 H C 0.588 175.998 175.328 0.138 0.000 1.221 337 H CA -0.711 55.414 56.048 0.129 0.000 1.185 337 H CB 1.089 30.918 29.762 0.112 0.000 1.882 337 H HN 0.549 nan 8.280 nan 0.000 0.543 338 R N 1.389 121.781 120.500 -0.180 0.000 2.139 338 R HA -0.155 4.183 4.340 -0.003 0.000 0.243 338 R C 1.835 178.127 176.300 -0.013 0.000 1.145 338 R CA 2.425 58.400 56.100 -0.208 0.000 0.976 338 R CB -0.356 29.724 30.300 -0.366 0.000 0.866 338 R HN 0.541 nan 8.270 nan 0.000 0.449 339 S N -1.438 114.463 115.700 0.334 0.000 2.453 339 S HA -0.116 4.352 4.470 -0.003 0.000 0.231 339 S C 1.511 176.280 174.600 0.282 0.000 1.005 339 S CA 0.867 59.256 58.200 0.315 0.000 0.949 339 S CB -0.307 63.121 63.200 0.380 0.000 0.774 339 S HN 0.705 nan 8.310 nan 0.000 0.510 340 Y N -2.042 118.293 120.300 0.059 0.000 2.472 340 Y HA 0.522 5.070 4.550 -0.003 0.000 0.283 340 Y C 0.413 176.324 175.900 0.019 0.000 1.038 340 Y CA -0.566 57.546 58.100 0.021 0.000 1.126 340 Y CB 0.350 38.788 38.460 -0.037 0.000 1.374 340 Y HN 0.377 nan 8.280 nan 0.000 0.576 341 C N 2.141 120.859 119.300 -0.970 0.000 3.452 341 C HA 0.379 4.837 4.460 -0.003 0.000 0.251 341 C C -0.769 174.046 174.990 -0.291 0.000 1.160 341 C CA -0.712 57.867 59.018 -0.733 0.000 1.328 341 C CB -1.428 25.598 27.740 -1.190 0.000 1.819 341 C HN 0.493 nan 8.230 nan 0.000 0.543 342 Y N 3.941 124.072 120.300 -0.280 0.000 2.971 342 Y HA 0.424 4.972 4.550 -0.003 0.000 0.384 342 Y C 1.172 176.829 175.900 -0.404 0.000 1.166 342 Y CA 0.089 57.990 58.100 -0.330 0.000 1.973 342 Y CB -0.361 37.960 38.460 -0.232 0.000 2.082 342 Y HN 0.654 nan 8.280 nan 0.000 0.420 343 R N 1.330 121.666 120.500 -0.273 0.000 2.577 343 R HA 0.045 4.383 4.340 -0.003 0.000 0.344 343 R C -0.179 175.945 176.300 -0.293 0.000 1.037 343 R CA -0.077 55.860 56.100 -0.272 0.000 1.102 343 R CB -0.002 30.277 30.300 -0.035 0.000 1.313 343 R HN 0.502 nan 8.270 nan 0.000 0.561 344 Y N -0.362 119.867 120.300 -0.118 0.000 2.627 344 Y HA 0.379 4.928 4.550 -0.003 0.000 0.339 344 Y C -0.076 175.868 175.900 0.074 0.000 1.137 344 Y CA -0.794 57.268 58.100 -0.063 0.000 1.361 344 Y CB -0.305 38.137 38.460 -0.031 0.000 1.180 344 Y HN -0.284 nan 8.280 nan 0.000 0.512 345 R N -0.897 119.516 120.500 -0.145 0.000 2.664 345 R HA 0.349 4.687 4.340 -0.003 0.000 0.286 345 R C 0.206 176.479 176.300 -0.044 0.000 0.967 345 R CA -0.565 55.449 56.100 -0.142 0.000 0.933 345 R CB 1.119 31.152 30.300 -0.446 0.000 1.146 345 R HN 0.377 nan 8.270 nan 0.000 0.468 346 c N 1.224 119.814 118.600 -0.017 0.000 2.422 346 c HA -0.127 4.441 4.570 -0.003 0.000 0.279 346 c C 2.473 176.649 174.090 0.145 0.000 1.305 346 c CA 1.399 57.814 56.329 0.144 0.000 1.757 346 c CB -0.898 41.642 42.510 0.050 0.000 1.962 346 c HN 0.949 nan 8.230 nan 0.000 0.499 347 A N 0.379 123.194 122.820 -0.008 0.000 2.066 347 A HA 0.409 4.727 4.320 -0.003 0.000 0.218 347 A C 1.401 178.972 177.584 -0.022 0.000 1.157 347 A CA 1.074 53.101 52.037 -0.017 0.000 0.670 347 A CB -0.504 18.437 19.000 -0.097 0.000 0.804 347 A HN 0.568 nan 8.150 nan 0.000 0.453 348 A N 0.452 123.238 122.820 -0.056 0.000 2.386 348 A HA 0.540 4.858 4.320 -0.003 0.000 0.246 348 A C 0.587 178.217 177.584 0.077 0.000 1.089 348 A CA 0.272 52.290 52.037 -0.031 0.000 0.790 348 A CB 0.112 19.047 19.000 -0.108 0.000 1.042 348 A HN 0.806 nan 8.150 nan 0.000 0.497 349 R N -0.473 120.130 120.500 0.171 0.000 2.664 349 R HA 0.671 5.009 4.340 -0.003 0.000 0.260 349 R C -1.294 175.210 176.300 0.340 0.000 1.062 349 R CA -0.536 55.732 56.100 0.280 0.000 0.902 349 R CB 0.849 31.313 30.300 0.272 0.000 1.258 349 R HN 0.599 nan 8.270 nan 0.000 0.465 350 S N 0.493 116.290 115.700 0.163 0.000 2.880 350 S HA 0.576 5.044 4.470 -0.003 0.000 0.308 350 S C -1.691 172.592 174.600 -0.529 0.000 1.195 350 S CA -0.695 57.318 58.200 -0.312 0.000 0.866 350 S CB 1.950 64.804 63.200 -0.577 0.000 1.254 350 S HN 0.758 nan 8.310 nan 0.000 0.571 351 Q N 0.784 120.100 119.800 -0.807 0.000 2.633 351 Q HA 0.577 4.915 4.340 -0.003 0.000 0.289 351 Q C -2.011 173.673 176.000 -0.526 0.000 0.940 351 Q CA -0.640 54.786 55.803 -0.628 0.000 0.785 351 Q CB 0.889 29.089 28.738 -0.898 0.000 1.467 351 Q HN 0.747 nan 8.270 nan 0.000 0.401 352 N N -0.587 117.964 118.700 -0.248 0.000 2.591 352 N HA 0.462 5.200 4.740 -0.003 0.000 0.263 352 N C -1.436 174.132 175.510 0.097 0.000 1.308 352 N CA -0.400 52.577 53.050 -0.122 0.000 0.837 352 N CB 2.090 40.500 38.487 -0.129 0.000 1.548 352 N HN 0.824 nan 8.380 nan 0.000 0.493 353 T N -1.158 113.434 114.554 0.063 0.000 2.932 353 T HA 0.121 4.469 4.350 -0.003 0.000 0.312 353 T C -1.711 173.071 174.700 0.138 0.000 1.071 353 T CA -0.854 61.299 62.100 0.087 0.000 1.128 353 T CB 0.781 69.685 68.868 0.060 0.000 0.984 353 T HN 0.302 nan 8.240 nan 0.000 0.549 354 P HA -0.060 nan 4.420 nan 0.000 0.225 354 P C 0.752 178.075 177.300 0.038 0.000 1.148 354 P CA 0.948 63.942 63.100 -0.177 0.000 0.779 354 P CB -0.023 31.451 31.700 -0.376 0.000 0.780 355 D N -1.539 118.954 120.400 0.155 0.000 2.328 355 D HA 0.030 4.668 4.640 -0.003 0.000 0.221 355 D C 0.218 176.712 176.300 0.324 0.000 1.072 355 D CA -0.092 54.076 54.000 0.279 0.000 0.850 355 D CB -0.508 40.510 40.800 0.363 0.000 0.922 355 D HN -0.068 nan 8.370 nan 0.000 0.516 356 S N -0.088 115.800 115.700 0.313 0.000 2.592 356 S HA 0.540 5.008 4.470 -0.003 0.000 0.271 356 S C 0.148 175.000 174.600 0.420 0.000 1.326 356 S CA -0.536 57.854 58.200 0.316 0.000 1.024 356 S CB 1.103 64.457 63.200 0.257 0.000 0.921 356 S HN 0.480 nan 8.310 nan 0.000 0.527 357 S N -0.043 115.867 115.700 0.349 0.000 2.579 357 S HA 0.923 5.391 4.470 -0.003 0.000 0.272 357 S C -0.925 173.865 174.600 0.315 0.000 1.141 357 S CA -0.754 57.666 58.200 0.366 0.000 0.843 357 S CB 1.739 65.194 63.200 0.425 0.000 1.122 357 S HN 1.174 nan 8.310 nan 0.000 0.468 358 A N 0.736 123.689 122.820 0.223 0.000 2.601 358 A HA 0.760 5.078 4.320 -0.003 0.000 0.291 358 A C 0.360 177.872 177.584 -0.119 0.000 1.075 358 A CA -0.168 51.950 52.037 0.135 0.000 0.671 358 A CB 0.494 19.383 19.000 -0.186 0.000 1.277 358 A HN 1.850 nan 8.150 nan 0.000 0.417 359 S N 0.146 115.903 115.700 0.094 0.000 2.660 359 S HA -0.026 4.442 4.470 -0.003 0.000 0.223 359 S C 0.522 175.323 174.600 0.334 0.000 0.963 359 S CA 1.099 59.328 58.200 0.049 0.000 0.932 359 S CB -0.558 62.958 63.200 0.527 0.000 0.775 359 S HN 1.129 nan 8.310 nan 0.000 0.531 360 N N 0.377 119.258 118.700 0.302 0.000 2.240 360 N HA 0.235 4.973 4.740 -0.003 0.000 0.240 360 N C -0.655 175.007 175.510 0.253 0.000 1.277 360 N CA -0.525 52.692 53.050 0.278 0.000 0.873 360 N CB 0.066 38.671 38.487 0.195 0.000 1.222 360 N HN 0.407 nan 8.380 nan 0.000 0.507 361 L N 0.191 121.500 121.223 0.143 0.000 2.406 361 L HA 0.913 5.251 4.340 -0.003 0.000 0.272 361 L C -0.037 176.905 176.870 0.121 0.000 0.980 361 L CA -0.341 54.542 54.840 0.071 0.000 0.831 361 L CB 1.534 43.496 42.059 -0.163 0.000 1.253 361 L HN 0.191 nan 8.230 nan 0.000 0.406 362 G N 3.169 112.072 108.800 0.172 0.000 3.195 362 G HA2 0.757 4.715 3.960 -0.003 0.000 0.217 362 G HA3 0.757 4.715 3.960 -0.003 0.000 0.217 362 G C -1.244 173.947 174.900 0.485 0.000 1.166 362 G CA -0.018 45.257 45.100 0.292 0.000 0.812 362 G HN 0.888 nan 8.290 nan 0.000 0.617 363 F N -1.522 118.529 119.950 0.168 0.000 2.842 363 F HA 0.780 5.305 4.527 -0.003 0.000 0.319 363 F C -0.966 174.945 175.800 0.186 0.000 1.159 363 F CA -1.434 56.703 58.000 0.227 0.000 0.902 363 F CB 1.236 40.402 39.000 0.277 0.000 1.311 363 F HN 0.801 nan 8.300 nan 0.000 0.453 364 R N 0.905 121.611 120.500 0.343 0.000 2.836 364 R HA 0.905 5.244 4.340 -0.003 0.000 0.269 364 R C -1.758 174.783 176.300 0.403 0.000 1.010 364 R CA -0.718 55.511 56.100 0.215 0.000 0.930 364 R CB 1.556 31.978 30.300 0.202 0.000 1.218 364 R HN 0.878 nan 8.270 nan 0.000 0.473 365 c N 0.482 119.281 118.600 0.331 0.000 2.345 365 c HA 0.971 5.539 4.570 -0.003 0.000 0.370 365 c C 0.292 174.547 174.090 0.275 0.000 1.209 365 c CA -0.111 56.417 56.329 0.331 0.000 2.133 365 c CB 1.271 43.978 42.510 0.328 0.000 2.293 365 c HN 0.949 nan 8.230 nan 0.000 0.544 366 A N 0.160 123.139 122.820 0.265 0.000 2.530 366 A HA 1.022 5.341 4.320 -0.003 0.000 0.288 366 A C -1.091 176.645 177.584 0.254 0.000 1.172 366 A CA -0.148 52.076 52.037 0.312 0.000 0.733 366 A CB 1.258 20.506 19.000 0.413 0.000 1.320 366 A HN 1.878 nan 8.150 nan 0.000 0.419 367 A N -0.591 122.421 122.820 0.320 0.000 2.589 367 A HA 0.593 4.911 4.320 -0.003 0.000 0.296 367 A C -0.337 177.439 177.584 0.321 0.000 1.062 367 A CA -0.267 51.907 52.037 0.230 0.000 0.686 367 A CB 0.657 19.735 19.000 0.131 0.000 1.282 367 A HN 0.651 nan 8.150 nan 0.000 0.404 368 D N 0.306 120.837 120.400 0.218 0.000 2.178 368 D HA -0.016 4.622 4.640 -0.003 0.000 0.202 368 D C 0.530 177.004 176.300 0.289 0.000 0.974 368 D CA 1.322 55.463 54.000 0.235 0.000 0.841 368 D CB 0.344 41.222 40.800 0.130 0.000 0.953 368 D HN 0.493 nan 8.370 nan 0.000 0.478 369 R N -0.607 120.005 120.500 0.186 0.000 2.855 369 R HA 0.470 4.808 4.340 -0.003 0.000 0.266 369 R C -0.714 175.470 176.300 -0.193 0.000 1.034 369 R CA -0.837 55.310 56.100 0.078 0.000 0.944 369 R CB 1.829 32.150 30.300 0.036 0.000 1.219 369 R HN -0.130 nan 8.270 nan 0.000 0.474 370 L N 3.582 124.522 121.223 -0.472 0.000 2.455 370 L HA 0.195 4.533 4.340 -0.003 0.000 0.272 370 L C -1.431 175.295 176.870 -0.240 0.000 1.174 370 L CA -1.144 53.398 54.840 -0.497 0.000 0.869 370 L CB 0.001 41.759 42.059 -0.501 0.000 1.130 370 L HN 0.436 nan 8.230 nan 0.000 0.474 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.013 63.100 -0.144 0.000 0.800 371 P CB 0.000 31.617 31.700 -0.138 0.000 0.726