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 1i4o_1_A DATA FIRST_RESID 55 DATA SEQUENCE VPTYQYNMNF EKLGKCIIIN NKNFDKVTGM GVRNGTDKDA EALFKCFRSL DATA SEQUENCE GFDVIVYNDC SCAKMQDLLK KASEEDHTNA ACFACILLSH GEENVIYGKD DATA SEQUENCE GVTPIKDLTA HFRGDRCKTL LEKPKLFFIQ ACRGTELDDG IQXXXXXXXX DATA SEQUENCE XXXXXXYKIP VEADFLFAYS TVPGYYSWRS PGRGSWFVQA LCSILEEHGK DATA SEQUENCE DLEIMQILTR VNDRVARHFE SQSDDPHFHE KKQIPCVVSM LTKELYFSQ 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 55 V HA 0.000 nan 4.120 nan 0.000 0.244 55 V C 0.000 176.090 176.094 -0.007 0.000 1.182 55 V CA 0.000 62.304 62.300 0.006 0.000 1.235 55 V CB 0.000 31.828 31.823 0.008 0.000 1.184 56 P HA 0.789 nan 4.420 nan 0.000 0.274 56 P C -0.047 177.252 177.300 -0.001 0.000 1.264 56 P CA 0.864 63.957 63.100 -0.012 0.000 0.795 56 P CB 1.173 32.851 31.700 -0.036 0.000 1.064 57 T N -3.701 110.878 114.554 0.043 0.000 2.769 57 T HA 0.546 4.896 4.350 0.000 0.000 0.306 57 T C -0.614 174.245 174.700 0.266 0.000 1.400 57 T CA -0.596 61.580 62.100 0.126 0.000 1.007 57 T CB 1.696 70.618 68.868 0.090 0.000 1.392 57 T HN 0.778 nan 8.240 nan 0.000 0.500 58 Y N -0.862 119.417 120.300 -0.035 0.000 2.568 58 Y HA 0.590 5.140 4.550 0.000 0.000 0.225 58 Y C -0.700 175.162 175.900 -0.064 0.000 2.107 58 Y CA -1.146 56.938 58.100 -0.026 0.000 0.962 58 Y CB -0.461 38.003 38.460 0.008 0.000 2.932 58 Y HN 0.724 nan 8.280 nan 0.000 0.330 59 Q N 0.350 119.888 119.800 -0.437 0.000 2.417 59 Q HA 0.245 4.585 4.340 0.000 0.000 0.241 59 Q C -1.551 174.149 176.000 -0.500 0.000 1.008 59 Q CA -0.350 55.214 55.803 -0.398 0.000 0.901 59 Q CB 0.486 29.133 28.738 -0.150 0.000 1.259 59 Q HN 0.476 nan 8.270 nan 0.000 0.489 60 Y N 1.010 121.182 120.300 -0.214 0.000 2.309 60 Y HA 0.009 4.559 4.550 0.000 0.000 0.327 60 Y C 0.716 176.557 175.900 -0.099 0.000 1.172 60 Y CA -0.436 57.575 58.100 -0.148 0.000 1.280 60 Y CB 0.605 39.000 38.460 -0.109 0.000 1.234 60 Y HN 0.558 nan 8.280 nan 0.000 0.512 61 N N 3.528 122.323 118.700 0.158 0.000 2.440 61 N HA -0.045 4.695 4.740 0.000 0.000 0.265 61 N C -0.034 175.669 175.510 0.322 0.000 1.239 61 N CA 0.414 53.579 53.050 0.192 0.000 0.909 61 N CB 0.549 39.184 38.487 0.246 0.000 1.066 61 N HN 0.619 nan 8.380 nan 0.000 0.474 62 M N 1.786 121.530 119.600 0.240 0.000 2.346 62 M HA 0.091 4.572 4.480 0.000 0.000 0.280 62 M C 0.309 176.801 176.300 0.319 0.000 1.075 62 M CA -0.116 55.337 55.300 0.255 0.000 0.989 62 M CB -0.911 31.766 32.600 0.129 0.000 1.447 62 M HN 0.407 nan 8.290 nan 0.000 0.511 63 N N 1.270 120.106 118.700 0.227 0.000 2.968 63 N HA 0.206 4.947 4.740 0.000 0.000 0.271 63 N C -1.703 173.683 175.510 -0.206 0.000 1.174 63 N CA 0.266 53.326 53.050 0.017 0.000 1.096 63 N CB 0.064 38.497 38.487 -0.089 0.000 1.403 63 N HN -0.050 nan 8.380 nan 0.000 0.522 64 F N -0.383 119.560 119.950 -0.011 0.000 2.629 64 F HA 0.326 4.853 4.527 0.000 0.000 0.316 64 F C 1.623 177.412 175.800 -0.017 0.000 1.081 64 F CA -0.888 57.106 58.000 -0.010 0.000 0.954 64 F CB 1.209 40.204 39.000 -0.008 0.000 1.337 64 F HN 0.141 nan 8.300 nan 0.000 0.474 65 E N 0.379 120.681 120.200 0.170 0.000 2.085 65 E HA -0.125 4.225 4.350 0.000 0.000 0.194 65 E C -0.213 176.431 176.600 0.073 0.000 0.994 65 E CA 1.248 57.699 56.400 0.086 0.000 0.801 65 E CB 0.097 29.836 29.700 0.065 0.000 0.743 65 E HN 0.366 nan 8.360 nan 0.000 0.453 66 K N 0.673 121.129 120.400 0.094 0.000 2.207 66 K HA 0.251 4.571 4.320 0.000 0.000 0.255 66 K C 0.567 177.140 176.600 -0.045 0.000 0.941 66 K CA -0.329 55.968 56.287 0.016 0.000 0.825 66 K CB 2.283 34.794 32.500 0.019 0.000 1.119 66 K HN -0.051 nan 8.250 nan 0.000 0.430 67 L N 1.054 122.182 121.223 -0.158 0.000 2.027 67 L HA -0.020 4.320 4.340 0.000 0.000 0.206 67 L C 0.607 177.264 176.870 -0.355 0.000 1.074 67 L CA 1.752 56.404 54.840 -0.312 0.000 0.745 67 L CB 0.124 41.843 42.059 -0.566 0.000 0.898 67 L HN 0.969 nan 8.230 nan 0.000 0.433 68 G N -0.802 107.830 108.800 -0.281 0.000 2.352 68 G HA2 0.037 3.997 3.960 0.000 0.000 0.302 68 G HA3 0.037 3.997 3.960 0.000 0.000 0.302 68 G C -1.761 173.223 174.900 0.139 0.000 1.370 68 G CA -0.588 44.484 45.100 -0.048 0.000 0.918 68 G HN 0.076 nan 8.290 nan 0.000 0.610 69 K N -1.273 119.302 120.400 0.292 0.000 2.118 69 K HA 0.646 4.966 4.320 0.000 0.000 0.264 69 K C -0.783 175.907 176.600 0.150 0.000 1.000 69 K CA -0.525 55.938 56.287 0.295 0.000 0.929 69 K CB 1.424 34.181 32.500 0.428 0.000 1.021 69 K HN 0.815 nan 8.250 nan 0.000 0.463 70 C N 6.113 125.435 119.300 0.038 0.000 2.481 70 C HA 0.541 5.001 4.460 0.000 0.000 0.324 70 C C -1.240 173.648 174.990 -0.170 0.000 1.170 70 C CA -0.899 57.951 59.018 -0.280 0.000 1.361 70 C CB 0.111 27.626 27.740 -0.374 0.000 1.977 70 C HN 0.680 nan 8.230 nan 0.000 0.459 71 I N 7.123 127.557 120.570 -0.226 0.000 2.339 71 I HA 0.434 4.604 4.170 0.000 0.000 0.290 71 I C -0.014 176.062 176.117 -0.069 0.000 0.994 71 I CA -0.457 60.856 61.300 0.022 0.000 1.191 71 I CB 1.353 39.459 38.000 0.177 0.000 1.343 71 I HN 0.581 nan 8.210 nan 0.000 0.458 72 I N 7.264 127.840 120.570 0.009 0.000 2.354 72 I HA 0.383 4.553 4.170 0.000 0.000 0.286 72 I C -0.054 176.114 176.117 0.084 0.000 1.007 72 I CA -0.420 60.853 61.300 -0.044 0.000 1.167 72 I CB 1.503 39.447 38.000 -0.094 0.000 1.320 72 I HN 0.319 nan 8.210 nan 0.000 0.458 73 I N 6.300 126.916 120.570 0.078 0.000 2.297 73 I HA 0.189 4.359 4.170 0.000 0.000 0.291 73 I C 0.189 176.337 176.117 0.051 0.000 1.033 73 I CA -0.117 61.246 61.300 0.105 0.000 1.253 73 I CB 0.667 38.728 38.000 0.102 0.000 1.396 73 I HN 0.608 nan 8.210 nan 0.000 0.476 74 N N 6.678 125.397 118.700 0.032 0.000 2.546 74 N HA 0.219 4.959 4.740 0.000 0.000 0.238 74 N C -0.960 174.526 175.510 -0.039 0.000 0.984 74 N CA -0.583 52.464 53.050 -0.005 0.000 0.935 74 N CB 0.573 39.047 38.487 -0.022 0.000 1.122 74 N HN 0.518 nan 8.380 nan 0.000 0.510 75 N N 3.183 121.850 118.700 -0.054 0.000 2.457 75 N HA 0.075 4.815 4.740 0.000 0.000 0.250 75 N C 0.306 175.719 175.510 -0.163 0.000 0.982 75 N CA -0.172 52.765 53.050 -0.190 0.000 0.941 75 N CB 2.114 40.452 38.487 -0.250 0.000 1.120 75 N HN 0.649 nan 8.380 nan 0.000 0.505 76 K N 1.548 121.839 120.400 -0.181 0.000 2.387 76 K HA 0.193 4.513 4.320 0.000 0.000 0.197 76 K C -0.430 176.185 176.600 0.025 0.000 1.127 76 K CA 0.293 56.559 56.287 -0.035 0.000 0.950 76 K CB 0.499 32.984 32.500 -0.026 0.000 1.017 76 K HN 0.347 nan 8.250 nan 0.000 0.519 77 N N 0.610 119.221 118.700 -0.149 0.000 2.342 77 N HA 0.266 5.006 4.740 0.000 0.000 0.293 77 N C -1.361 174.023 175.510 -0.211 0.000 1.026 77 N CA -0.293 52.741 53.050 -0.027 0.000 0.857 77 N CB 1.340 39.811 38.487 -0.026 0.000 1.256 77 N HN -0.091 nan 8.380 nan 0.000 0.484 78 F N -0.205 119.778 119.950 0.055 0.000 2.579 78 F HA 0.317 4.844 4.527 0.000 0.000 0.324 78 F C 0.806 176.638 175.800 0.054 0.000 1.058 78 F CA -0.968 57.075 58.000 0.072 0.000 0.944 78 F CB 0.938 39.996 39.000 0.096 0.000 1.245 78 F HN 0.169 nan 8.300 nan 0.000 0.477 79 D N 1.129 121.669 120.400 0.233 0.000 2.423 79 D HA -0.019 4.621 4.640 0.000 0.000 0.238 79 D C 1.164 177.543 176.300 0.131 0.000 1.142 79 D CA 0.160 54.246 54.000 0.143 0.000 0.884 79 D CB 0.889 41.758 40.800 0.116 0.000 1.199 79 D HN 0.586 nan 8.370 nan 0.000 0.438 80 K N 1.239 121.690 120.400 0.085 0.000 2.113 80 K HA -0.154 4.167 4.320 0.000 0.000 0.208 80 K C 1.692 178.325 176.600 0.054 0.000 1.047 80 K CA 0.907 57.230 56.287 0.060 0.000 0.928 80 K CB -0.039 32.487 32.500 0.043 0.000 0.716 80 K HN 0.236 nan 8.250 nan 0.000 0.446 81 V N 1.173 121.125 119.914 0.063 0.000 2.317 81 V HA -0.316 3.804 4.120 0.000 0.000 0.251 81 V C 2.465 178.596 176.094 0.063 0.000 1.065 81 V CA 2.485 64.820 62.300 0.058 0.000 1.049 81 V CB -1.169 30.694 31.823 0.066 0.000 0.651 81 V HN 0.675 nan 8.190 nan 0.000 0.450 82 T N -2.730 111.879 114.554 0.091 0.000 3.067 82 T HA 0.207 4.557 4.350 0.000 0.000 0.261 82 T C 1.739 176.428 174.700 -0.018 0.000 1.110 82 T CA 1.089 63.239 62.100 0.084 0.000 1.113 82 T CB 0.241 69.216 68.868 0.179 0.000 0.917 82 T HN 1.049 nan 8.240 nan 0.000 0.499 83 G N 1.753 110.543 108.800 -0.018 0.000 2.205 83 G HA2 -0.274 3.686 3.960 0.000 0.000 0.269 83 G HA3 -0.274 3.686 3.960 0.000 0.000 0.269 83 G C 0.236 175.045 174.900 -0.151 0.000 0.977 83 G CA 0.573 45.636 45.100 -0.062 0.000 0.652 83 G HN 0.519 nan 8.290 nan 0.000 0.539 84 M N 1.200 120.647 119.600 -0.255 0.000 2.245 84 M HA 0.414 4.894 4.480 0.000 0.000 0.344 84 M C 1.340 177.472 176.300 -0.280 0.000 1.170 84 M CA -0.041 54.950 55.300 -0.514 0.000 1.135 84 M CB -0.059 31.961 32.600 -0.966 0.000 1.574 84 M HN 0.269 nan 8.290 nan 0.000 0.452 85 G N 1.890 110.536 108.800 -0.257 0.000 2.537 85 G HA2 0.438 4.399 3.960 0.000 0.000 0.273 85 G HA3 0.438 4.399 3.960 0.000 0.000 0.273 85 G C -0.383 174.630 174.900 0.188 0.000 1.189 85 G CA -0.701 44.391 45.100 -0.014 0.000 0.881 85 G HN 0.563 nan 8.290 nan 0.000 0.535 86 V N 0.892 120.901 119.914 0.158 0.000 2.585 86 V HA 0.059 4.179 4.120 0.000 0.000 0.296 86 V C 1.145 177.322 176.094 0.138 0.000 1.035 86 V CA 0.279 62.686 62.300 0.179 0.000 1.084 86 V CB 0.942 32.830 31.823 0.108 0.000 0.953 86 V HN 0.704 nan 8.190 nan 0.000 0.483 87 R N 3.619 124.190 120.500 0.117 0.000 4.263 87 R HA 0.156 4.497 4.340 0.000 0.000 0.248 87 R C 0.178 176.492 176.300 0.024 0.000 1.796 87 R CA -0.329 55.782 56.100 0.018 0.000 1.518 87 R CB -0.458 29.794 30.300 -0.079 0.000 1.342 87 R HN 0.674 nan 8.270 nan 0.000 0.706 88 N N 0.936 119.662 118.700 0.043 0.000 2.131 88 N HA -0.134 4.606 4.740 0.000 0.000 0.276 88 N C 1.216 176.752 175.510 0.044 0.000 1.295 88 N CA 1.754 54.829 53.050 0.042 0.000 0.818 88 N CB 0.842 39.359 38.487 0.050 0.000 1.049 88 N HN 0.669 nan 8.380 nan 0.000 0.484 89 G N 1.037 109.862 108.800 0.041 0.000 2.213 89 G HA2 -0.322 3.639 3.960 0.000 0.000 0.226 89 G HA3 -0.322 3.639 3.960 0.000 0.000 0.226 89 G C 0.983 175.907 174.900 0.040 0.000 0.992 89 G CA 0.585 45.716 45.100 0.052 0.000 0.632 89 G HN 0.604 nan 8.290 nan 0.000 0.511 90 T N 0.115 114.682 114.554 0.022 0.000 2.904 90 T HA -0.000 4.350 4.350 0.000 0.000 0.267 90 T C 1.919 176.622 174.700 0.005 0.000 1.059 90 T CA 2.025 64.132 62.100 0.011 0.000 1.137 90 T CB -0.336 68.529 68.868 -0.005 0.000 0.879 90 T HN 0.353 nan 8.240 nan 0.000 0.467 91 D N 0.773 121.174 120.400 0.001 0.000 2.178 91 D HA -0.085 4.555 4.640 0.000 0.000 0.201 91 D C 2.060 178.358 176.300 -0.003 0.000 0.980 91 D CA 0.980 54.973 54.000 -0.011 0.000 0.842 91 D CB -0.143 40.648 40.800 -0.015 0.000 0.948 91 D HN 0.493 nan 8.370 nan 0.000 0.472 92 K N 0.633 121.042 120.400 0.015 0.000 2.155 92 K HA -0.115 4.205 4.320 0.000 0.000 0.203 92 K C 1.359 177.977 176.600 0.030 0.000 1.052 92 K CA 0.916 57.218 56.287 0.026 0.000 0.948 92 K CB 0.305 32.831 32.500 0.044 0.000 0.728 92 K HN -0.095 nan 8.250 nan 0.000 0.448 93 D N 0.681 121.098 120.400 0.029 0.000 2.084 93 D HA -0.118 4.522 4.640 0.000 0.000 0.196 93 D C 1.844 178.145 176.300 0.002 0.000 0.985 93 D CA 1.454 55.468 54.000 0.023 0.000 0.826 93 D CB -0.290 40.525 40.800 0.025 0.000 0.978 93 D HN 0.306 nan 8.370 nan 0.000 0.456 94 A N 1.033 123.848 122.820 -0.007 0.000 1.940 94 A HA -0.250 4.070 4.320 0.000 0.000 0.219 94 A C 2.099 179.697 177.584 0.024 0.000 1.176 94 A CA 2.011 54.038 52.037 -0.015 0.000 0.631 94 A CB -0.660 18.323 19.000 -0.029 0.000 0.814 94 A HN 0.316 nan 8.150 nan 0.000 0.446 95 E N -0.309 119.901 120.200 0.016 0.000 2.106 95 E HA -0.090 4.260 4.350 0.000 0.000 0.192 95 E C 2.110 178.768 176.600 0.097 0.000 0.984 95 E CA 0.957 57.381 56.400 0.041 0.000 0.806 95 E CB -0.239 29.463 29.700 0.004 0.000 0.750 95 E HN 0.556 nan 8.360 nan 0.000 0.458 96 A N 1.040 123.894 122.820 0.056 0.000 1.873 96 A HA -0.113 4.207 4.320 0.000 0.000 0.215 96 A C 2.195 179.807 177.584 0.046 0.000 1.186 96 A CA 0.994 53.059 52.037 0.047 0.000 0.616 96 A CB -0.677 18.340 19.000 0.029 0.000 0.823 96 A HN 0.297 nan 8.150 nan 0.000 0.442 97 L N -1.932 119.302 121.223 0.018 0.000 2.079 97 L HA -0.182 4.158 4.340 0.000 0.000 0.210 97 L C 2.463 179.341 176.870 0.013 0.000 1.081 97 L CA 1.528 56.354 54.840 -0.023 0.000 0.752 97 L CB -0.558 41.385 42.059 -0.195 0.000 0.896 97 L HN 0.495 nan 8.230 nan 0.000 0.433 98 F N 2.029 121.929 119.950 -0.084 0.000 2.046 98 F HA -0.323 4.204 4.527 0.000 0.000 0.297 98 F C 2.564 178.353 175.800 -0.017 0.000 1.123 98 F CA 2.287 60.245 58.000 -0.069 0.000 1.199 98 F CB -0.208 38.749 39.000 -0.072 0.000 0.972 98 F HN 0.030 nan 8.300 nan 0.000 0.474 99 K N -0.138 120.292 120.400 0.050 0.000 2.148 99 K HA -0.112 4.208 4.320 0.000 0.000 0.204 99 K C 1.930 178.469 176.600 -0.102 0.000 1.050 99 K CA 1.932 58.197 56.287 -0.036 0.000 0.942 99 K CB -1.633 30.905 32.500 0.063 0.000 0.724 99 K HN 0.349 nan 8.250 nan 0.000 0.446 100 C N 0.188 119.452 119.300 -0.061 0.000 2.473 100 C HA 0.092 4.552 4.460 0.000 0.000 0.279 100 C C 2.247 177.103 174.990 -0.224 0.000 1.250 100 C CA 0.356 59.301 59.018 -0.122 0.000 1.713 100 C CB -1.072 26.608 27.740 -0.100 0.000 2.066 100 C HN 0.464 nan 8.230 nan 0.000 0.474 101 F N 1.181 120.927 119.950 -0.340 0.000 2.333 101 F HA -0.075 4.452 4.527 0.000 0.000 0.300 101 F C 2.440 178.114 175.800 -0.210 0.000 1.083 101 F CA 1.308 59.100 58.000 -0.346 0.000 1.395 101 F CB -0.572 38.095 39.000 -0.555 0.000 1.056 101 F HN 0.127 nan 8.300 nan 0.000 0.529 102 R N 0.152 120.540 120.500 -0.186 0.000 2.062 102 R HA -0.060 4.280 4.340 0.000 0.000 0.229 102 R C 2.293 178.497 176.300 -0.159 0.000 1.128 102 R CA 1.684 57.643 56.100 -0.235 0.000 0.960 102 R CB -0.797 29.265 30.300 -0.397 0.000 0.855 102 R HN 0.020 nan 8.270 nan 0.000 0.432 103 S N 0.578 116.181 115.700 -0.161 0.000 2.383 103 S HA -0.107 4.363 4.470 0.000 0.000 0.229 103 S C 1.775 176.283 174.600 -0.152 0.000 1.030 103 S CA 1.403 59.522 58.200 -0.136 0.000 1.002 103 S CB -0.296 62.827 63.200 -0.130 0.000 0.829 103 S HN 0.264 nan 8.310 nan 0.000 0.467 104 L N -0.026 121.069 121.223 -0.213 0.000 2.046 104 L HA -0.001 4.339 4.340 0.000 0.000 0.208 104 L C 1.999 178.728 176.870 -0.235 0.000 1.077 104 L CA 1.242 55.921 54.840 -0.268 0.000 0.747 104 L CB -0.445 41.325 42.059 -0.480 0.000 0.896 104 L HN 0.579 nan 8.230 nan 0.000 0.432 105 G N -2.292 106.384 108.800 -0.207 0.000 2.321 105 G HA2 -0.142 3.818 3.960 0.000 0.000 0.174 105 G HA3 -0.142 3.818 3.960 0.000 0.000 0.174 105 G C -0.038 174.699 174.900 -0.271 0.000 1.008 105 G CA -0.776 44.187 45.100 -0.228 0.000 0.739 105 G HN 0.029 nan 8.290 nan 0.000 0.502 106 F N 2.035 121.876 119.950 -0.181 0.000 2.410 106 F HA 0.423 4.950 4.527 0.000 0.000 0.334 106 F C 0.450 176.172 175.800 -0.129 0.000 1.134 106 F CA -0.264 57.653 58.000 -0.138 0.000 1.227 106 F CB 0.745 39.667 39.000 -0.129 0.000 1.194 106 F HN -0.083 nan 8.300 nan 0.000 0.571 107 D N 2.533 123.002 120.400 0.115 0.000 2.441 107 D HA 0.215 4.855 4.640 0.000 0.000 0.221 107 D C -0.392 175.942 176.300 0.057 0.000 1.156 107 D CA 0.037 54.069 54.000 0.055 0.000 0.896 107 D CB 1.027 41.867 40.800 0.067 0.000 1.028 107 D HN 0.046 nan 8.370 nan 0.000 0.509 108 V N 3.123 123.020 119.914 -0.027 0.000 2.649 108 V HA 0.390 4.510 4.120 0.000 0.000 0.292 108 V C 0.693 176.852 176.094 0.109 0.000 1.055 108 V CA -0.390 61.885 62.300 -0.041 0.000 1.023 108 V CB 1.242 32.880 31.823 -0.308 0.000 0.992 108 V HN 0.337 nan 8.190 nan 0.000 0.480 109 I N 3.810 124.425 120.570 0.074 0.000 2.571 109 I HA 0.410 4.580 4.170 0.000 0.000 0.289 109 I C -1.040 174.999 176.117 -0.130 0.000 1.115 109 I CA -0.692 60.583 61.300 -0.041 0.000 1.045 109 I CB 2.330 40.281 38.000 -0.081 0.000 1.238 109 I HN 0.253 nan 8.210 nan 0.000 0.424 110 V N 6.356 126.124 119.914 -0.244 0.000 2.357 110 V HA 0.394 4.515 4.120 0.000 0.000 0.284 110 V C -0.997 174.900 176.094 -0.329 0.000 1.018 110 V CA -0.587 61.601 62.300 -0.187 0.000 0.841 110 V CB 1.125 32.870 31.823 -0.129 0.000 0.991 110 V HN 0.407 nan 8.190 nan 0.000 0.437 111 Y N 2.813 123.105 120.300 -0.014 0.000 2.341 111 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 111 Y C 0.603 176.484 175.900 -0.033 0.000 1.014 111 Y CA -0.549 57.541 58.100 -0.016 0.000 1.111 111 Y CB 1.187 39.649 38.460 0.004 0.000 1.194 111 Y HN 0.573 nan 8.280 nan 0.000 0.462 112 N N 2.289 121.037 118.700 0.080 0.000 2.466 112 N HA 0.136 4.876 4.740 0.000 0.000 0.294 112 N C -1.364 174.138 175.510 -0.012 0.000 1.129 112 N CA -0.805 52.251 53.050 0.010 0.000 0.931 112 N CB 0.646 39.115 38.487 -0.029 0.000 1.193 112 N HN 0.651 nan 8.380 nan 0.000 0.500 113 D N 0.877 121.232 120.400 -0.076 0.000 2.916 113 D HA -0.179 4.461 4.640 0.000 0.000 0.211 113 D C -0.440 175.805 176.300 -0.091 0.000 1.260 113 D CA 0.648 54.561 54.000 -0.146 0.000 0.711 113 D CB -0.992 39.719 40.800 -0.150 0.000 0.915 113 D HN 0.327 nan 8.370 nan 0.000 0.391 114 C N 1.008 120.274 119.300 -0.057 0.000 2.534 114 C HA 0.501 4.961 4.460 0.000 0.000 0.385 114 C C 1.476 176.452 174.990 -0.022 0.000 1.264 114 C CA -0.636 58.370 59.018 -0.020 0.000 2.342 114 C CB 1.225 28.966 27.740 0.002 0.000 2.564 114 C HN 0.600 nan 8.230 nan 0.000 0.603 115 S N 0.475 116.173 115.700 -0.004 0.000 2.707 115 S HA 0.220 4.690 4.470 0.000 0.000 0.276 115 S C 0.840 175.455 174.600 0.024 0.000 1.179 115 S CA -0.559 57.649 58.200 0.014 0.000 0.992 115 S CB 0.347 63.555 63.200 0.013 0.000 1.030 115 S HN 0.792 nan 8.310 nan 0.000 0.554 116 C N 0.544 119.864 119.300 0.033 0.000 2.413 116 C HA 0.017 4.477 4.460 0.000 0.000 0.277 116 C C 3.153 178.158 174.990 0.025 0.000 1.265 116 C CA 1.175 60.211 59.018 0.031 0.000 1.752 116 C CB -2.069 25.683 27.740 0.019 0.000 1.998 116 C HN 0.966 nan 8.230 nan 0.000 0.489 117 A N 0.552 123.382 122.820 0.016 0.000 1.898 117 A HA -0.174 4.146 4.320 0.000 0.000 0.216 117 A C 2.060 179.642 177.584 -0.002 0.000 1.181 117 A CA 2.147 54.190 52.037 0.010 0.000 0.620 117 A CB -0.487 18.516 19.000 0.006 0.000 0.819 117 A HN 0.540 nan 8.150 nan 0.000 0.442 118 K N 0.067 120.462 120.400 -0.008 0.000 1.991 118 K HA -0.115 4.205 4.320 0.000 0.000 0.212 118 K C 1.986 178.559 176.600 -0.044 0.000 1.049 118 K CA 2.311 58.580 56.287 -0.030 0.000 0.932 118 K CB -0.520 31.967 32.500 -0.023 0.000 0.717 118 K HN 0.473 nan 8.250 nan 0.000 0.441 119 M N 0.338 119.930 119.600 -0.014 0.000 2.082 119 M HA -0.243 4.238 4.480 0.000 0.000 0.258 119 M C 2.312 178.631 176.300 0.032 0.000 1.069 119 M CA 1.666 56.971 55.300 0.009 0.000 1.102 119 M CB -0.482 32.150 32.600 0.053 0.000 1.336 119 M HN 0.202 nan 8.290 nan 0.000 0.404 120 Q N 0.249 120.076 119.800 0.044 0.000 2.050 120 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 120 Q C 1.663 177.656 176.000 -0.012 0.000 0.980 120 Q CA 1.844 57.692 55.803 0.076 0.000 0.840 120 Q CB -0.577 28.210 28.738 0.082 0.000 0.898 120 Q HN 0.539 nan 8.270 nan 0.000 0.424 121 D N -0.053 120.320 120.400 -0.045 0.000 2.117 121 D HA -0.127 4.513 4.640 0.000 0.000 0.198 121 D C 1.877 178.099 176.300 -0.130 0.000 0.982 121 D CA 0.339 54.282 54.000 -0.095 0.000 0.828 121 D CB -0.043 40.718 40.800 -0.065 0.000 0.967 121 D HN 0.039 nan 8.370 nan 0.000 0.464 122 L N 0.328 121.477 121.223 -0.124 0.000 1.990 122 L HA -0.105 4.235 4.340 0.000 0.000 0.213 122 L C 2.233 179.048 176.870 -0.092 0.000 1.072 122 L CA 1.589 56.325 54.840 -0.174 0.000 0.755 122 L CB -0.645 41.248 42.059 -0.276 0.000 0.889 122 L HN 0.213 nan 8.230 nan 0.000 0.432 123 L N -1.201 120.010 121.223 -0.020 0.000 2.217 123 L HA -0.175 4.165 4.340 0.000 0.000 0.211 123 L C 2.499 179.223 176.870 -0.243 0.000 1.107 123 L CA 0.842 55.732 54.840 0.083 0.000 0.783 123 L CB -0.468 41.788 42.059 0.328 0.000 0.919 123 L HN 0.316 nan 8.230 nan 0.000 0.442 124 K N 0.886 120.996 120.400 -0.484 0.000 2.026 124 K HA -0.189 4.131 4.320 0.000 0.000 0.208 124 K C 2.085 178.450 176.600 -0.392 0.000 1.048 124 K CA 1.384 57.201 56.287 -0.783 0.000 0.929 124 K CB 0.121 32.237 32.500 -0.641 0.000 0.713 124 K HN 0.173 nan 8.250 nan 0.000 0.439 125 K N 0.140 120.404 120.400 -0.227 0.000 2.057 125 K HA -0.104 4.216 4.320 0.000 0.000 0.207 125 K C 2.194 178.743 176.600 -0.085 0.000 1.049 125 K CA 1.153 57.363 56.287 -0.128 0.000 0.931 125 K CB -0.193 32.260 32.500 -0.079 0.000 0.714 125 K HN 0.201 nan 8.250 nan 0.000 0.440 126 A N 1.798 124.591 122.820 -0.045 0.000 1.892 126 A HA -0.229 4.091 4.320 0.000 0.000 0.218 126 A C 2.188 179.809 177.584 0.062 0.000 1.188 126 A CA 2.426 54.506 52.037 0.071 0.000 0.631 126 A CB -0.814 18.295 19.000 0.183 0.000 0.822 126 A HN 0.430 nan 8.150 nan 0.000 0.447 127 S N -0.656 114.897 115.700 -0.244 0.000 2.515 127 S HA -0.042 4.428 4.470 0.000 0.000 0.231 127 S C 1.276 175.807 174.600 -0.116 0.000 0.987 127 S CA 1.144 59.126 58.200 -0.364 0.000 0.936 127 S CB -0.220 62.455 63.200 -0.874 0.000 0.766 127 S HN 0.698 nan 8.310 nan 0.000 0.528 128 E N 0.829 120.973 120.200 -0.094 0.000 2.452 128 E HA 0.137 4.487 4.350 0.000 0.000 0.197 128 E C 0.282 176.854 176.600 -0.047 0.000 1.022 128 E CA -0.051 56.312 56.400 -0.063 0.000 0.890 128 E CB 0.252 29.904 29.700 -0.080 0.000 0.918 128 E HN 0.692 nan 8.360 nan 0.000 0.496 129 E N 1.338 121.500 120.200 -0.063 0.000 2.391 129 E HA 0.015 4.365 4.350 0.000 0.000 0.255 129 E C -0.234 176.218 176.600 -0.247 0.000 1.187 129 E CA -0.095 56.205 56.400 -0.167 0.000 0.941 129 E CB 0.491 30.048 29.700 -0.238 0.000 1.010 129 E HN -0.063 nan 8.360 nan 0.000 0.458 130 D N 0.538 120.789 120.400 -0.248 0.000 2.313 130 D HA 0.045 4.685 4.640 0.000 0.000 0.239 130 D C -0.123 176.018 176.300 -0.265 0.000 1.142 130 D CA -0.101 53.803 54.000 -0.160 0.000 0.847 130 D CB 0.434 41.193 40.800 -0.068 0.000 1.082 130 D HN 0.461 nan 8.370 nan 0.000 0.480 131 H N 2.168 121.256 119.070 0.031 0.000 2.549 131 H HA 0.016 4.572 4.556 0.000 0.000 0.279 131 H C 1.659 177.009 175.328 0.037 0.000 1.018 131 H CA 0.439 56.504 56.048 0.029 0.000 1.175 131 H CB 0.501 30.271 29.762 0.015 0.000 1.485 131 H HN 0.496 nan 8.280 nan 0.000 0.543 132 T N -0.169 114.467 114.554 0.137 0.000 2.685 132 T HA -0.200 4.151 4.350 0.000 0.000 0.268 132 T C 1.492 176.352 174.700 0.267 0.000 1.034 132 T CA 1.331 63.535 62.100 0.172 0.000 1.149 132 T CB -0.089 68.852 68.868 0.122 0.000 0.860 132 T HN 0.285 nan 8.240 nan 0.000 0.449 133 N N 2.149 120.973 118.700 0.207 0.000 2.383 133 N HA 0.383 5.124 4.740 0.000 0.000 0.192 133 N C 0.202 175.878 175.510 0.275 0.000 1.141 133 N CA 0.326 53.547 53.050 0.284 0.000 0.851 133 N CB 0.185 38.760 38.487 0.147 0.000 0.976 133 N HN 0.656 nan 8.380 nan 0.000 0.465 134 A N -0.167 122.706 122.820 0.089 0.000 2.312 134 A HA 0.711 5.031 4.320 0.000 0.000 0.328 134 A C 0.955 178.106 177.584 -0.720 0.000 1.158 134 A CA -0.439 51.523 52.037 -0.125 0.000 0.821 134 A CB 1.180 20.211 19.000 0.051 0.000 1.170 134 A HN 0.143 nan 8.150 nan 0.000 0.490 135 A N 0.560 122.946 122.820 -0.724 0.000 1.943 135 A HA 0.362 4.682 4.320 0.000 0.000 0.213 135 A C 1.126 178.393 177.584 -0.530 0.000 1.181 135 A CA 1.540 52.998 52.037 -0.964 0.000 0.653 135 A CB -0.906 17.832 19.000 -0.436 0.000 0.833 135 A HN 2.034 nan 8.150 nan 0.000 0.451 136 C N -5.064 114.056 119.300 -0.300 0.000 3.293 136 C HA 0.820 5.280 4.460 0.000 0.000 0.362 136 C C -1.147 173.847 174.990 0.007 0.000 1.539 136 C CA -1.368 57.546 59.018 -0.174 0.000 1.201 136 C CB 0.647 28.320 27.740 -0.112 0.000 1.770 136 C HN 0.646 nan 8.230 nan 0.000 0.440 137 F N 1.045 120.893 119.950 -0.169 0.000 2.578 137 F HA 0.830 5.357 4.527 0.000 0.000 0.311 137 F C -0.347 175.305 175.800 -0.245 0.000 1.094 137 F CA 0.077 57.962 58.000 -0.192 0.000 0.923 137 F CB 1.755 40.481 39.000 -0.457 0.000 1.230 137 F HN 1.298 nan 8.300 nan 0.000 0.450 138 A N 3.694 125.678 122.820 -1.393 0.000 2.449 138 A HA 0.754 5.074 4.320 0.000 0.000 0.302 138 A C -1.808 174.910 177.584 -1.444 0.000 1.048 138 A CA -0.638 50.685 52.037 -1.190 0.000 0.708 138 A CB 1.278 19.784 19.000 -0.822 0.000 1.274 138 A HN 1.099 nan 8.150 nan 0.000 0.410 139 C N 2.850 121.557 119.300 -0.989 0.000 2.535 139 C HA 0.771 5.231 4.460 0.000 0.000 0.319 139 C C -1.219 173.625 174.990 -0.243 0.000 1.171 139 C CA -0.531 58.153 59.018 -0.557 0.000 1.394 139 C CB -0.276 27.260 27.740 -0.340 0.000 1.990 139 C HN 0.694 nan 8.230 nan 0.000 0.466 140 I N 6.796 127.231 120.570 -0.224 0.000 2.382 140 I HA 0.364 4.534 4.170 0.000 0.000 0.286 140 I C -0.581 175.528 176.117 -0.014 0.000 1.002 140 I CA -0.316 60.899 61.300 -0.141 0.000 1.135 140 I CB 1.301 39.046 38.000 -0.425 0.000 1.288 140 I HN 0.467 nan 8.210 nan 0.000 0.448 141 L N 7.323 128.602 121.223 0.092 0.000 2.264 141 L HA 0.511 4.851 4.340 0.000 0.000 0.289 141 L C -0.578 176.356 176.870 0.106 0.000 1.044 141 L CA -0.482 54.427 54.840 0.115 0.000 0.807 141 L CB 1.070 43.230 42.059 0.168 0.000 1.192 141 L HN 0.430 nan 8.230 nan 0.000 0.425 142 L N 3.638 124.908 121.223 0.078 0.000 2.318 142 L HA 0.605 4.945 4.340 0.000 0.000 0.277 142 L C -0.126 176.788 176.870 0.073 0.000 1.008 142 L CA 0.041 54.918 54.840 0.062 0.000 0.846 142 L CB 1.503 43.577 42.059 0.026 0.000 1.220 142 L HN 0.686 nan 8.230 nan 0.000 0.423 143 S N 0.537 116.287 115.700 0.083 0.000 2.669 143 S HA 0.443 4.913 4.470 0.000 0.000 0.266 143 S C -1.314 173.317 174.600 0.053 0.000 1.149 143 S CA -0.706 57.580 58.200 0.143 0.000 0.842 143 S CB 1.206 64.574 63.200 0.279 0.000 1.160 143 S HN 0.573 nan 8.310 nan 0.000 0.487 144 H N -0.006 119.160 119.070 0.160 0.000 2.505 144 H HA 0.679 5.235 4.556 0.000 0.000 0.355 144 H C 0.587 176.008 175.328 0.156 0.000 1.179 144 H CA 0.640 56.639 56.048 -0.081 0.000 1.343 144 H CB 1.126 30.556 29.762 -0.553 0.000 1.501 144 H HN 0.912 nan 8.280 nan 0.000 0.569 145 G N 0.205 109.164 108.800 0.266 0.000 2.559 145 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 145 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 145 G C -1.464 173.547 174.900 0.184 0.000 1.424 145 G CA -0.722 44.553 45.100 0.290 0.000 0.786 145 G HN 0.500 nan 8.290 nan 0.000 0.485 146 E N -0.117 120.165 120.200 0.136 0.000 2.314 146 E HA 0.275 4.625 4.350 0.000 0.000 0.272 146 E C -0.755 175.853 176.600 0.014 0.000 0.884 146 E CA -0.855 55.585 56.400 0.067 0.000 0.753 146 E CB 2.862 32.609 29.700 0.077 0.000 1.213 146 E HN 0.624 nan 8.360 nan 0.000 0.432 147 E N 2.575 122.763 120.200 -0.020 0.000 3.311 147 E HA -0.273 4.077 4.350 0.000 0.000 0.264 147 E C -0.225 176.339 176.600 -0.060 0.000 0.875 147 E CA 0.775 57.137 56.400 -0.063 0.000 0.969 147 E CB -0.067 29.593 29.700 -0.067 0.000 0.910 147 E HN 0.546 nan 8.360 nan 0.000 0.548 148 N N 0.950 119.604 118.700 -0.076 0.000 2.936 148 N HA -0.184 4.556 4.740 0.000 0.000 0.236 148 N C -1.156 174.340 175.510 -0.023 0.000 0.930 148 N CA 1.095 54.109 53.050 -0.059 0.000 0.966 148 N CB -0.856 37.587 38.487 -0.072 0.000 1.090 148 N HN 0.196 nan 8.380 nan 0.000 0.592 149 V N 0.691 120.605 119.914 -0.000 0.000 3.049 149 V HA 0.718 4.838 4.120 0.000 0.000 0.309 149 V C -0.531 175.596 176.094 0.055 0.000 1.148 149 V CA -1.001 61.300 62.300 0.002 0.000 0.990 149 V CB 2.374 34.164 31.823 -0.054 0.000 1.039 149 V HN 0.150 nan 8.190 nan 0.000 0.430 150 I N 0.528 121.132 120.570 0.057 0.000 2.608 150 I HA 0.618 4.788 4.170 0.000 0.000 0.295 150 I C -0.916 175.274 176.117 0.121 0.000 1.049 150 I CA -1.101 60.285 61.300 0.143 0.000 1.063 150 I CB 1.079 39.179 38.000 0.167 0.000 1.248 150 I HN 0.420 nan 8.210 nan 0.000 0.424 151 Y N 2.626 123.036 120.300 0.183 0.000 2.326 151 Y HA 0.671 5.222 4.550 0.000 0.000 0.333 151 Y C 1.111 177.206 175.900 0.325 0.000 1.240 151 Y CA 0.713 58.973 58.100 0.267 0.000 1.365 151 Y CB 1.374 40.023 38.460 0.316 0.000 1.289 151 Y HN 0.892 nan 8.280 nan 0.000 0.548 152 G N 1.417 110.451 108.800 0.390 0.000 3.013 152 G HA2 0.257 4.217 3.960 0.000 0.000 0.278 152 G HA3 0.257 4.217 3.960 0.000 0.000 0.278 152 G C 0.123 175.174 174.900 0.253 0.000 1.353 152 G CA -0.757 44.474 45.100 0.218 0.000 1.043 152 G HN 0.614 nan 8.290 nan 0.000 0.523 153 K N -0.757 119.664 120.400 0.034 0.000 2.057 153 K HA -0.086 4.234 4.320 0.000 0.000 0.207 153 K C 1.554 178.257 176.600 0.172 0.000 1.049 153 K CA 1.564 57.850 56.287 -0.001 0.000 0.931 153 K CB -0.135 32.319 32.500 -0.077 0.000 0.714 153 K HN 0.508 nan 8.250 nan 0.000 0.440 154 D N -0.945 119.528 120.400 0.122 0.000 1.922 154 D HA -0.134 4.506 4.640 0.000 0.000 0.271 154 D C 1.345 177.748 176.300 0.171 0.000 1.182 154 D CA 1.789 55.857 54.000 0.113 0.000 1.033 154 D CB -0.324 40.515 40.800 0.066 0.000 1.642 154 D HN 0.442 nan 8.370 nan 0.000 0.576 155 G N -0.761 108.107 108.800 0.114 0.000 2.710 155 G HA2 0.426 4.386 3.960 0.000 0.000 0.198 155 G HA3 0.426 4.386 3.960 0.000 0.000 0.198 155 G C -0.707 174.088 174.900 -0.175 0.000 1.797 155 G CA 0.030 45.171 45.100 0.069 0.000 0.759 155 G HN 0.295 nan 8.290 nan 0.000 0.808 156 V N 0.168 119.927 119.914 -0.257 0.000 2.962 156 V HA 0.761 4.881 4.120 0.000 0.000 0.313 156 V C -0.874 175.118 176.094 -0.170 0.000 1.099 156 V CA -0.352 61.716 62.300 -0.386 0.000 0.971 156 V CB 2.356 33.856 31.823 -0.539 0.000 1.028 156 V HN 0.531 nan 8.190 nan 0.000 0.430 157 T N 5.618 120.096 114.554 -0.126 0.000 2.971 157 T HA 0.436 4.786 4.350 0.000 0.000 0.304 157 T C -2.991 171.691 174.700 -0.030 0.000 1.038 157 T CA -0.919 61.152 62.100 -0.048 0.000 1.007 157 T CB 2.325 71.194 68.868 0.002 0.000 1.055 157 T HN 0.513 nan 8.240 nan 0.000 0.451 158 P HA 0.258 nan 4.420 nan 0.000 0.271 158 P C 0.810 178.109 177.300 -0.002 0.000 1.226 158 P CA -0.207 62.877 63.100 -0.026 0.000 0.765 158 P CB 0.766 32.441 31.700 -0.042 0.000 0.835 159 I N 2.114 122.693 120.570 0.016 0.000 2.264 159 I HA -0.260 3.910 4.170 0.000 0.000 0.248 159 I C 2.459 178.573 176.117 -0.005 0.000 1.111 159 I CA 1.370 62.697 61.300 0.046 0.000 1.382 159 I CB -0.544 37.511 38.000 0.092 0.000 1.060 159 I HN 0.384 nan 8.210 nan 0.000 0.418 160 K N 1.022 121.388 120.400 -0.056 0.000 2.089 160 K HA -0.237 4.083 4.320 0.000 0.000 0.210 160 K C 1.571 178.114 176.600 -0.095 0.000 1.048 160 K CA 1.830 58.054 56.287 -0.105 0.000 0.926 160 K CB -0.472 31.959 32.500 -0.115 0.000 0.714 160 K HN 0.358 nan 8.250 nan 0.000 0.448 161 D N 0.375 120.733 120.400 -0.070 0.000 2.219 161 D HA -0.093 4.547 4.640 0.000 0.000 0.205 161 D C 2.066 178.336 176.300 -0.049 0.000 0.970 161 D CA 0.506 54.449 54.000 -0.095 0.000 0.851 161 D CB 0.060 40.826 40.800 -0.056 0.000 0.943 161 D HN 0.197 nan 8.370 nan 0.000 0.488 162 L N 0.790 122.054 121.223 0.069 0.000 2.027 162 L HA -0.135 4.205 4.340 0.000 0.000 0.206 162 L C 2.727 179.792 176.870 0.325 0.000 1.074 162 L CA 1.617 56.594 54.840 0.228 0.000 0.745 162 L CB -0.712 41.480 42.059 0.221 0.000 0.898 162 L HN 0.124 nan 8.230 nan 0.000 0.433 163 T N -2.876 111.748 114.554 0.116 0.000 2.942 163 T HA -0.014 4.337 4.350 0.000 0.000 0.265 163 T C 1.974 176.826 174.700 0.253 0.000 1.062 163 T CA 0.669 62.819 62.100 0.085 0.000 1.139 163 T CB -0.342 68.309 68.868 -0.362 0.000 0.883 163 T HN 0.267 nan 8.240 nan 0.000 0.468 164 A N 1.971 124.787 122.820 -0.007 0.000 2.009 164 A HA -0.267 4.053 4.320 0.000 0.000 0.222 164 A C 1.963 179.514 177.584 -0.055 0.000 1.175 164 A CA 2.133 54.112 52.037 -0.096 0.000 0.651 164 A CB -1.403 17.458 19.000 -0.233 0.000 0.815 164 A HN 0.812 nan 8.150 nan 0.000 0.459 165 H N -2.811 116.260 119.070 0.001 0.000 2.560 165 H HA -0.002 4.554 4.556 0.000 0.000 0.283 165 H C 0.656 175.727 175.328 -0.428 0.000 1.028 165 H CA 1.154 57.051 56.048 -0.252 0.000 1.221 165 H CB -0.155 29.341 29.762 -0.444 0.000 1.363 165 H HN 0.616 nan 8.280 nan 0.000 0.594 166 F N -0.166 119.959 119.950 0.292 0.000 2.678 166 F HA 0.194 4.721 4.527 0.000 0.000 0.305 166 F C 0.961 176.969 175.800 0.346 0.000 1.090 166 F CA -0.438 57.723 58.000 0.268 0.000 1.272 166 F CB 0.277 39.472 39.000 0.325 0.000 1.060 166 F HN -0.128 nan 8.300 nan 0.000 0.576 167 R N 0.297 121.079 120.500 0.470 0.000 2.740 167 R HA -0.004 4.337 4.340 0.000 0.000 0.263 167 R C 1.694 178.149 176.300 0.258 0.000 0.997 167 R CA 0.633 56.972 56.100 0.398 0.000 1.108 167 R CB -0.018 30.398 30.300 0.193 0.000 0.969 167 R HN 0.339 nan 8.270 nan 0.000 0.431 168 G N 1.330 110.266 108.800 0.226 0.000 2.470 168 G HA2 -0.244 3.717 3.960 0.000 0.000 0.220 168 G HA3 -0.244 3.717 3.960 0.000 0.000 0.220 168 G C 0.741 175.704 174.900 0.104 0.000 1.121 168 G CA 0.882 46.067 45.100 0.141 0.000 0.766 168 G HN 0.811 nan 8.290 nan 0.000 0.553 169 D N -0.662 119.797 120.400 0.099 0.000 2.340 169 D HA 0.062 4.702 4.640 0.000 0.000 0.217 169 D C 1.666 177.998 176.300 0.054 0.000 1.081 169 D CA -0.189 53.852 54.000 0.068 0.000 0.842 169 D CB -0.008 40.827 40.800 0.059 0.000 0.934 169 D HN 0.330 nan 8.370 nan 0.000 0.511 170 R N -0.744 119.791 120.500 0.059 0.000 2.531 170 R HA 0.239 4.579 4.340 0.000 0.000 0.316 170 R C -0.196 176.108 176.300 0.007 0.000 0.955 170 R CA -0.094 56.024 56.100 0.030 0.000 1.120 170 R CB 0.981 31.297 30.300 0.026 0.000 1.361 170 R HN 0.106 nan 8.270 nan 0.000 0.534 171 C N 1.314 120.634 119.300 0.034 0.000 3.355 171 C HA 0.365 4.825 4.460 0.000 0.000 0.287 171 C C 1.196 176.224 174.990 0.062 0.000 1.036 171 C CA -0.229 58.807 59.018 0.031 0.000 1.246 171 C CB 0.214 27.960 27.740 0.010 0.000 1.754 171 C HN 0.528 nan 8.230 nan 0.000 0.592 172 K N 0.666 121.102 120.400 0.060 0.000 2.209 172 K HA -0.113 4.207 4.320 0.000 0.000 0.204 172 K C 1.597 178.242 176.600 0.075 0.000 1.048 172 K CA 2.377 58.702 56.287 0.064 0.000 0.940 172 K CB -1.073 31.460 32.500 0.056 0.000 0.729 172 K HN 1.082 nan 8.250 nan 0.000 0.451 173 T N -1.560 113.053 114.554 0.098 0.000 3.155 173 T HA 0.120 4.471 4.350 0.000 0.000 0.264 173 T C 1.366 176.128 174.700 0.102 0.000 1.160 173 T CA 0.845 63.019 62.100 0.124 0.000 1.075 173 T CB -0.246 68.724 68.868 0.170 0.000 0.921 173 T HN 0.350 nan 8.240 nan 0.000 0.533 174 L N 0.111 121.363 121.223 0.048 0.000 2.857 174 L HA 0.455 4.795 4.340 0.000 0.000 0.249 174 L C 0.384 177.236 176.870 -0.030 0.000 1.172 174 L CA -0.407 54.411 54.840 -0.037 0.000 0.980 174 L CB 0.207 42.200 42.059 -0.109 0.000 1.299 174 L HN 0.227 nan 8.230 nan 0.000 0.535 175 L N 1.259 122.496 121.223 0.024 0.000 2.490 175 L HA -0.011 4.329 4.340 0.000 0.000 0.274 175 L C 0.801 177.699 176.870 0.046 0.000 1.201 175 L CA 0.478 55.343 54.840 0.042 0.000 0.869 175 L CB 0.243 42.341 42.059 0.066 0.000 1.123 175 L HN 0.360 nan 8.230 nan 0.000 0.484 176 E N 0.744 120.983 120.200 0.065 0.000 2.971 176 E HA -0.230 4.120 4.350 0.000 0.000 0.278 176 E C -0.565 176.097 176.600 0.103 0.000 1.009 176 E CA 0.727 57.199 56.400 0.121 0.000 0.862 176 E CB -1.024 28.750 29.700 0.123 0.000 1.436 176 E HN 0.562 nan 8.360 nan 0.000 0.434 177 K N 0.750 121.111 120.400 -0.065 0.000 2.316 177 K HA 0.370 4.690 4.320 0.000 0.000 0.251 177 K C -2.549 173.787 176.600 -0.440 0.000 0.934 177 K CA -2.148 53.976 56.287 -0.272 0.000 0.802 177 K CB 2.150 34.504 32.500 -0.244 0.000 1.171 177 K HN -0.165 nan 8.250 nan 0.000 0.426 178 P HA 0.030 nan 4.420 nan 0.000 0.268 178 P C -1.258 175.803 177.300 -0.397 0.000 1.204 178 P CA -0.066 62.663 63.100 -0.618 0.000 0.768 178 P CB 0.597 31.838 31.700 -0.765 0.000 0.842 179 K N 3.094 123.252 120.400 -0.403 0.000 2.507 179 K HA 0.420 4.740 4.320 0.000 0.000 0.253 179 K C -0.807 175.553 176.600 -0.399 0.000 0.969 179 K CA -0.781 55.255 56.287 -0.419 0.000 0.908 179 K CB 0.958 33.102 32.500 -0.593 0.000 1.127 179 K HN 0.288 nan 8.250 nan 0.000 0.437 180 L N 3.883 124.792 121.223 -0.522 0.000 2.295 180 L HA 0.517 4.857 4.340 0.000 0.000 0.285 180 L C -0.775 175.565 176.870 -0.883 0.000 1.035 180 L CA -0.272 54.246 54.840 -0.536 0.000 0.806 180 L CB 0.198 42.128 42.059 -0.216 0.000 1.214 180 L HN 0.411 nan 8.230 nan 0.000 0.426 181 F N 3.377 122.959 119.950 -0.614 0.000 2.507 181 F HA 0.534 5.061 4.527 0.000 0.000 0.328 181 F C -0.510 175.008 175.800 -0.469 0.000 1.136 181 F CA -0.549 57.189 58.000 -0.436 0.000 0.930 181 F CB 1.162 39.868 39.000 -0.490 0.000 1.166 181 F HN 0.134 nan 8.300 nan 0.000 0.436 182 F N 4.444 124.363 119.950 -0.050 0.000 2.388 182 F HA 0.572 5.099 4.527 0.000 0.000 0.358 182 F C -0.428 175.422 175.800 0.084 0.000 1.122 182 F CA -0.987 57.046 58.000 0.055 0.000 1.056 182 F CB 1.000 40.021 39.000 0.035 0.000 1.155 182 F HN 0.127 nan 8.300 nan 0.000 0.461 183 I N 3.084 123.769 120.570 0.192 0.000 2.355 183 I HA 0.275 4.445 4.170 0.000 0.000 0.288 183 I C -0.340 175.897 176.117 0.201 0.000 0.999 183 I CA -0.679 60.727 61.300 0.177 0.000 1.163 183 I CB 1.510 39.593 38.000 0.137 0.000 1.316 183 I HN 0.400 nan 8.210 nan 0.000 0.454 184 Q N 6.315 126.245 119.800 0.216 0.000 2.509 184 Q HA 0.836 5.176 4.340 0.000 0.000 0.236 184 Q C -1.265 174.794 176.000 0.098 0.000 1.073 184 Q CA -0.327 55.591 55.803 0.192 0.000 0.867 184 Q CB 0.979 29.850 28.738 0.221 0.000 1.181 184 Q HN 0.772 nan 8.270 nan 0.000 0.526 185 A N 1.854 124.711 122.820 0.062 0.000 2.597 185 A HA 0.600 4.920 4.320 0.000 0.000 0.292 185 A C -0.782 176.787 177.584 -0.024 0.000 1.057 185 A CA -0.755 51.299 52.037 0.029 0.000 0.674 185 A CB 0.556 19.623 19.000 0.111 0.000 1.278 185 A HN 0.644 nan 8.150 nan 0.000 0.416 186 C N 0.069 119.325 119.300 -0.074 0.000 2.656 186 C HA 0.521 4.981 4.460 0.000 0.000 0.391 186 C C 1.451 176.433 174.990 -0.012 0.000 1.300 186 C CA -0.157 58.799 59.018 -0.103 0.000 2.302 186 C CB -0.018 27.642 27.740 -0.133 0.000 2.655 186 C HN 0.834 nan 8.230 nan 0.000 0.656 187 R N 0.723 121.218 120.500 -0.010 0.000 2.616 187 R HA 0.439 4.779 4.340 0.000 0.000 0.427 187 R C 0.337 176.632 176.300 -0.009 0.000 1.030 187 R CA 0.267 56.354 56.100 -0.022 0.000 1.133 187 R CB 0.662 30.914 30.300 -0.081 0.000 1.444 187 R HN 1.020 nan 8.270 nan 0.000 0.578 188 G N -0.150 108.654 108.800 0.007 0.000 2.352 188 G HA2 -0.065 3.896 3.960 0.000 0.000 0.283 188 G HA3 -0.065 3.896 3.960 0.000 0.000 0.283 188 G C -0.009 174.897 174.900 0.010 0.000 1.308 188 G CA -0.067 45.026 45.100 -0.012 0.000 0.892 188 G HN -0.032 nan 8.290 nan 0.000 0.504 189 T N -2.086 112.441 114.554 -0.046 0.000 3.091 189 T HA 0.424 4.774 4.350 0.000 0.000 0.277 189 T C 0.419 175.040 174.700 -0.131 0.000 0.996 189 T CA 0.377 62.443 62.100 -0.056 0.000 0.897 189 T CB 0.360 69.169 68.868 -0.098 0.000 1.109 189 T HN 0.509 nan 8.240 nan 0.000 0.534 190 E N 1.199 121.261 120.200 -0.229 0.000 2.409 190 E HA 0.482 4.832 4.350 0.000 0.000 0.257 190 E C -0.597 175.880 176.600 -0.205 0.000 1.150 190 E CA -0.232 55.957 56.400 -0.351 0.000 0.942 190 E CB 0.760 30.016 29.700 -0.740 0.000 0.979 190 E HN 0.392 nan 8.360 nan 0.000 0.447 191 L N 1.022 122.227 121.223 -0.029 0.000 2.354 191 L HA 0.334 4.674 4.340 0.000 0.000 0.269 191 L C -0.248 176.862 176.870 0.401 0.000 1.005 191 L CA -0.888 54.130 54.840 0.297 0.000 0.819 191 L CB 1.710 43.974 42.059 0.341 0.000 1.311 191 L HN 0.423 nan 8.230 nan 0.000 0.423 192 D N 1.626 122.348 120.400 0.536 0.000 2.428 192 D HA 0.071 4.712 4.640 0.000 0.000 0.221 192 D C 0.071 176.530 176.300 0.265 0.000 1.123 192 D CA -0.197 54.056 54.000 0.422 0.000 0.869 192 D CB 1.260 42.241 40.800 0.301 0.000 1.032 192 D HN 0.489 nan 8.370 nan 0.000 0.506 193 D N 2.637 123.160 120.400 0.206 0.000 2.269 193 D HA 0.071 4.711 4.640 0.000 0.000 0.208 193 D C 1.287 177.647 176.300 0.099 0.000 0.963 193 D CA 0.555 54.642 54.000 0.145 0.000 0.864 193 D CB 0.407 41.278 40.800 0.119 0.000 0.936 193 D HN 0.650 nan 8.370 nan 0.000 0.505 194 G N 0.088 108.943 108.800 0.091 0.000 2.357 194 G HA2 0.257 4.217 3.960 0.000 0.000 0.643 194 G HA3 0.257 4.217 3.960 0.000 0.000 0.643 194 G C -1.865 173.064 174.900 0.048 0.000 1.358 194 G CA -0.626 44.509 45.100 0.058 0.000 0.986 194 G HN 0.135 nan 8.290 nan 0.000 0.620 195 I N -0.438 120.151 120.570 0.032 0.000 2.714 195 I HA 0.717 4.887 4.170 0.000 0.000 0.290 195 I C 0.181 176.307 176.117 0.015 0.000 1.663 195 I CA 2.026 63.342 61.300 0.026 0.000 1.011 195 I CB 1.162 39.180 38.000 0.030 0.000 1.462 195 I HN 3.009 nan 8.210 nan 0.000 0.476 212 K N 2.133 122.643 120.400 0.184 0.000 2.546 212 K HA 0.831 5.152 4.320 0.000 0.000 0.264 212 K C -1.869 174.804 176.600 0.121 0.000 0.937 212 K CA -0.706 55.655 56.287 0.124 0.000 0.833 212 K CB 2.397 34.941 32.500 0.074 0.000 1.378 212 K HN 0.657 nan 8.250 nan 0.000 0.432 213 I N -0.519 120.118 120.570 0.111 0.000 2.785 213 I HA 0.597 4.767 4.170 0.000 0.000 0.302 213 I C -2.476 173.702 176.117 0.101 0.000 1.069 213 I CA -2.756 58.611 61.300 0.111 0.000 1.045 213 I CB 1.662 39.734 38.000 0.122 0.000 1.236 213 I HN 0.409 nan 8.210 nan 0.000 0.429 214 P HA 0.059 nan 4.420 nan 0.000 0.265 214 P C 1.125 178.506 177.300 0.135 0.000 1.222 214 P CA -0.465 62.698 63.100 0.104 0.000 0.767 214 P CB 0.973 32.735 31.700 0.103 0.000 0.801 215 V N 1.191 121.179 119.914 0.123 0.000 2.660 215 V HA -0.230 3.891 4.120 0.000 0.000 0.257 215 V C 1.518 177.757 176.094 0.242 0.000 1.088 215 V CA 1.810 64.204 62.300 0.157 0.000 1.106 215 V CB -0.909 30.982 31.823 0.114 0.000 0.686 215 V HN 0.361 nan 8.190 nan 0.000 0.481 216 E N 0.567 120.886 120.200 0.198 0.000 2.479 216 E HA 0.445 4.795 4.350 0.000 0.000 0.193 216 E C 1.010 177.831 176.600 0.369 0.000 1.049 216 E CA 0.525 57.055 56.400 0.216 0.000 0.870 216 E CB 0.032 29.773 29.700 0.069 0.000 0.944 216 E HN 0.890 nan 8.360 nan 0.000 0.492 217 A N 0.615 123.626 122.820 0.317 0.000 2.332 217 A HA 0.274 4.594 4.320 0.000 0.000 0.258 217 A C -0.018 177.737 177.584 0.286 0.000 1.087 217 A CA 0.168 52.375 52.037 0.284 0.000 0.802 217 A CB 0.269 19.381 19.000 0.187 0.000 1.042 217 A HN 0.337 nan 8.150 nan 0.000 0.489 218 D N -1.424 119.114 120.400 0.230 0.000 2.947 218 D HA -0.143 4.497 4.640 0.000 0.000 0.224 218 D C -0.864 175.401 176.300 -0.059 0.000 1.132 218 D CA 1.209 55.277 54.000 0.114 0.000 0.801 218 D CB -1.565 39.258 40.800 0.040 0.000 1.097 218 D HN 0.369 nan 8.370 nan 0.000 0.431 219 F N 0.155 120.178 119.950 0.123 0.000 2.470 219 F HA 0.628 5.155 4.527 0.000 0.000 0.329 219 F C 0.521 176.356 175.800 0.058 0.000 1.072 219 F CA -0.834 57.224 58.000 0.098 0.000 0.989 219 F CB 1.635 40.779 39.000 0.239 0.000 1.193 219 F HN -0.125 nan 8.300 nan 0.000 0.481 220 L N 3.513 124.773 121.223 0.061 0.000 2.476 220 L HA 0.515 4.855 4.340 0.000 0.000 0.269 220 L C -2.054 174.653 176.870 -0.272 0.000 0.965 220 L CA -0.466 54.367 54.840 -0.012 0.000 0.845 220 L CB 1.327 43.329 42.059 -0.095 0.000 1.259 220 L HN 0.441 nan 8.230 nan 0.000 0.403 221 F N 3.719 123.629 119.950 -0.066 0.000 2.449 221 F HA 0.674 5.201 4.527 0.000 0.000 0.342 221 F C 0.616 176.233 175.800 -0.305 0.000 1.127 221 F CA -0.581 57.265 58.000 -0.256 0.000 0.975 221 F CB 2.132 40.908 39.000 -0.373 0.000 1.146 221 F HN 0.596 nan 8.300 nan 0.000 0.444 222 A N 4.282 126.936 122.820 -0.277 0.000 2.654 222 A HA 0.563 4.883 4.320 0.000 0.000 0.345 222 A C -1.326 176.174 177.584 -0.141 0.000 1.368 222 A CA -0.441 51.536 52.037 -0.100 0.000 0.895 222 A CB -0.605 18.380 19.000 -0.025 0.000 1.143 222 A HN 0.628 nan 8.150 nan 0.000 0.490 223 Y N 1.048 121.283 120.300 -0.108 0.000 2.336 223 Y HA 0.177 4.728 4.550 0.000 0.000 0.331 223 Y C 1.915 177.384 175.900 -0.719 0.000 1.211 223 Y CA 0.690 58.643 58.100 -0.245 0.000 1.346 223 Y CB 1.220 39.605 38.460 -0.126 0.000 1.271 223 Y HN 0.745 nan 8.280 nan 0.000 0.538 224 S N -0.640 114.660 115.700 -0.666 0.000 2.481 224 S HA 0.012 4.482 4.470 0.000 0.000 0.231 224 S C 0.682 175.080 174.600 -0.336 0.000 0.996 224 S CA 0.844 58.458 58.200 -0.978 0.000 0.942 224 S CB -0.063 62.946 63.200 -0.319 0.000 0.768 224 S HN 0.707 nan 8.310 nan 0.000 0.520 225 T N -0.115 114.342 114.554 -0.162 0.000 2.762 225 T HA 0.523 4.873 4.350 0.000 0.000 0.301 225 T C -1.133 173.521 174.700 -0.076 0.000 1.299 225 T CA -0.598 61.462 62.100 -0.068 0.000 1.005 225 T CB 1.493 70.362 68.868 0.001 0.000 1.377 225 T HN -0.010 nan 8.240 nan 0.000 0.504 226 V N 3.336 123.197 119.914 -0.089 0.000 2.834 226 V HA 0.371 4.491 4.120 0.000 0.000 0.301 226 V C -2.078 174.002 176.094 -0.023 0.000 1.066 226 V CA -1.653 60.581 62.300 -0.109 0.000 1.052 226 V CB 1.033 32.731 31.823 -0.209 0.000 1.021 226 V HN 0.778 nan 8.190 nan 0.000 0.480 227 P HA 0.186 nan 4.420 nan 0.000 0.262 227 P C 0.812 178.186 177.300 0.124 0.000 1.182 227 P CA 1.537 64.613 63.100 -0.041 0.000 0.761 227 P CB 0.403 32.046 31.700 -0.094 0.000 0.795 228 G N 0.781 109.620 108.800 0.065 0.000 2.199 228 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 228 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 228 G C -0.183 174.697 174.900 -0.032 0.000 0.982 228 G CA -0.305 44.809 45.100 0.023 0.000 0.632 228 G HN 0.415 nan 8.290 nan 0.000 0.529 229 Y N -0.760 119.537 120.300 -0.004 0.000 2.519 229 Y HA 0.690 5.240 4.550 -0.000 0.000 0.324 229 Y C 0.589 176.517 175.900 0.047 0.000 1.214 229 Y CA -1.426 56.700 58.100 0.044 0.000 1.260 229 Y CB 0.650 39.150 38.460 0.066 0.000 1.311 229 Y HN 0.182 nan 8.280 nan 0.000 0.505 230 Y N -0.013 120.315 120.300 0.046 0.000 2.307 230 Y HA 0.384 4.934 4.550 0.000 0.000 0.324 230 Y C 0.049 175.853 175.900 -0.161 0.000 1.238 230 Y CA -0.130 57.872 58.100 -0.163 0.000 1.280 230 Y CB 1.093 39.342 38.460 -0.351 0.000 1.248 230 Y HN 0.463 nan 8.280 nan 0.000 0.508 231 S N 5.121 120.379 115.700 -0.738 0.000 2.566 231 S HA 0.325 4.795 4.470 0.000 0.000 0.324 231 S C -1.294 172.849 174.600 -0.762 0.000 1.081 231 S CA -0.700 57.210 58.200 -0.483 0.000 1.105 231 S CB 0.030 63.045 63.200 -0.308 0.000 0.981 231 S HN 0.616 nan 8.310 nan 0.000 0.464 232 W N 3.478 124.428 121.300 -0.583 0.000 2.093 232 W HA 0.565 5.225 4.660 0.000 0.000 0.352 232 W C 0.974 177.080 176.519 -0.687 0.000 1.294 232 W CA -0.344 56.483 57.345 -0.862 0.000 1.290 232 W CB 0.430 28.747 29.460 -1.906 0.000 1.149 232 W HN 0.541 nan 8.180 nan 0.000 0.606 233 R N 0.472 120.837 120.500 -0.226 0.000 2.604 233 R HA 0.324 4.664 4.340 0.000 0.000 0.261 233 R C -1.528 174.893 176.300 0.201 0.000 1.080 233 R CA -0.521 55.589 56.100 0.016 0.000 0.917 233 R CB 1.334 31.609 30.300 -0.042 0.000 1.252 233 R HN 0.455 nan 8.270 nan 0.000 0.456 234 S N 4.699 120.582 115.700 0.304 0.000 2.462 234 S HA 0.300 4.771 4.470 0.000 0.000 0.294 234 S C -1.719 172.996 174.600 0.191 0.000 1.144 234 S CA -1.283 57.097 58.200 0.300 0.000 1.088 234 S CB 1.882 65.291 63.200 0.348 0.000 1.009 234 S HN 0.556 nan 8.310 nan 0.000 0.484 235 P HA -0.032 nan 4.420 nan 0.000 0.221 235 P C 1.139 178.501 177.300 0.102 0.000 1.150 235 P CA 0.941 64.107 63.100 0.109 0.000 0.800 235 P CB 0.085 31.844 31.700 0.098 0.000 0.787 236 G N -0.546 108.324 108.800 0.117 0.000 2.576 236 G HA2 -0.042 3.918 3.960 0.000 0.000 0.210 236 G HA3 -0.042 3.918 3.960 0.000 0.000 0.210 236 G C 1.898 176.863 174.900 0.109 0.000 1.143 236 G CA 0.621 45.780 45.100 0.099 0.000 0.819 236 G HN 0.371 nan 8.290 nan 0.000 0.534 237 R N 0.092 120.681 120.500 0.148 0.000 2.265 237 R HA 0.548 4.888 4.340 0.000 0.000 0.194 237 R C 1.363 177.771 176.300 0.180 0.000 0.931 237 R CA 1.343 57.540 56.100 0.161 0.000 1.032 237 R CB -0.804 29.613 30.300 0.195 0.000 0.980 237 R HN 1.733 nan 8.270 nan 0.000 0.497 238 G N -0.627 108.285 108.800 0.187 0.000 2.661 238 G HA2 0.010 3.970 3.960 0.000 0.000 0.685 238 G HA3 0.010 3.970 3.960 0.000 0.000 0.685 238 G C 0.054 175.097 174.900 0.238 0.000 1.298 238 G CA -0.063 45.138 45.100 0.168 0.000 0.855 238 G HN 1.500 nan 8.290 nan 0.000 0.560 239 S N -0.226 115.578 115.700 0.174 0.000 2.560 239 S HA 0.222 4.692 4.470 0.000 0.000 0.284 239 S C 1.273 176.054 174.600 0.302 0.000 1.327 239 S CA 0.832 59.145 58.200 0.188 0.000 1.055 239 S CB 0.658 63.920 63.200 0.105 0.000 0.868 239 S HN 0.876 nan 8.310 nan 0.000 0.506 240 W N 1.721 123.022 121.300 0.003 0.000 2.317 240 W HA -0.098 4.562 4.660 -0.000 0.000 0.318 240 W C 2.098 178.439 176.519 -0.296 0.000 1.227 240 W CA 0.335 57.451 57.345 -0.382 0.000 1.269 240 W CB -1.582 27.584 29.460 -0.491 0.000 1.155 240 W HN 0.889 nan 8.180 nan 0.000 0.484 241 F N 0.649 120.629 119.950 0.051 0.000 2.102 241 F HA -0.211 4.316 4.527 0.000 0.000 0.298 241 F C 2.149 177.986 175.800 0.062 0.000 1.105 241 F CA 1.802 59.828 58.000 0.044 0.000 1.239 241 F CB -0.939 38.113 39.000 0.087 0.000 0.991 241 F HN -0.294 nan 8.300 nan 0.000 0.474 242 V N 0.417 120.313 119.914 -0.028 0.000 2.307 242 V HA -0.319 3.801 4.120 0.000 0.000 0.245 242 V C 2.473 178.523 176.094 -0.072 0.000 1.045 242 V CA 2.215 64.432 62.300 -0.138 0.000 1.024 242 V CB -0.896 30.924 31.823 -0.005 0.000 0.651 242 V HN 0.420 nan 8.190 nan 0.000 0.449 243 Q N -0.299 119.529 119.800 0.047 0.000 2.061 243 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 243 Q C 2.291 178.348 176.000 0.094 0.000 0.984 243 Q CA 2.223 58.098 55.803 0.121 0.000 0.846 243 Q CB -0.292 28.618 28.738 0.287 0.000 0.902 243 Q HN 0.656 nan 8.270 nan 0.000 0.421 244 A N 0.394 123.254 122.820 0.066 0.000 1.898 244 A HA -0.164 4.156 4.320 0.000 0.000 0.216 244 A C 1.951 179.520 177.584 -0.026 0.000 1.181 244 A CA 1.209 53.288 52.037 0.070 0.000 0.620 244 A CB -0.702 18.343 19.000 0.075 0.000 0.819 244 A HN 0.469 nan 8.150 nan 0.000 0.442 245 L N -0.014 121.111 121.223 -0.164 0.000 2.012 245 L HA -0.185 4.155 4.340 0.000 0.000 0.210 245 L C 2.387 179.193 176.870 -0.107 0.000 1.073 245 L CA 2.320 57.039 54.840 -0.202 0.000 0.748 245 L CB -0.962 40.818 42.059 -0.465 0.000 0.891 245 L HN 0.448 nan 8.230 nan 0.000 0.431 246 C N -0.846 118.401 119.300 -0.087 0.000 2.419 246 C HA -0.079 4.381 4.460 0.000 0.000 0.281 246 C C 2.846 177.819 174.990 -0.029 0.000 1.336 246 C CA 1.002 59.989 59.018 -0.052 0.000 1.770 246 C CB -1.289 26.435 27.740 -0.026 0.000 1.929 246 C HN 0.658 nan 8.230 nan 0.000 0.509 247 S N 1.180 116.877 115.700 -0.006 0.000 2.357 247 S HA -0.066 4.404 4.470 0.000 0.000 0.221 247 S C 1.574 176.185 174.600 0.017 0.000 1.031 247 S CA 1.179 59.384 58.200 0.008 0.000 0.982 247 S CB -0.251 62.962 63.200 0.021 0.000 0.853 247 S HN 0.467 nan 8.310 nan 0.000 0.458 248 I N 1.838 122.422 120.570 0.022 0.000 2.315 248 I HA -0.074 4.097 4.170 0.000 0.000 0.248 248 I C 2.028 178.183 176.117 0.063 0.000 1.117 248 I CA 0.969 62.303 61.300 0.057 0.000 1.404 248 I CB -0.624 37.402 38.000 0.044 0.000 1.071 248 I HN 0.212 nan 8.210 nan 0.000 0.419 249 L N 0.138 121.359 121.223 -0.003 0.000 2.056 249 L HA -0.204 4.136 4.340 0.000 0.000 0.207 249 L C 2.956 179.798 176.870 -0.046 0.000 1.078 249 L CA 1.717 56.528 54.840 -0.049 0.000 0.749 249 L CB -1.208 40.745 42.059 -0.176 0.000 0.901 249 L HN 0.366 nan 8.230 nan 0.000 0.433 250 E N 0.492 120.666 120.200 -0.043 0.000 2.118 250 E HA -0.309 4.042 4.350 0.000 0.000 0.195 250 E C 1.982 178.556 176.600 -0.043 0.000 0.992 250 E CA 1.738 58.111 56.400 -0.045 0.000 0.804 250 E CB -0.476 29.205 29.700 -0.032 0.000 0.741 250 E HN 0.568 nan 8.360 nan 0.000 0.458 251 E N -1.647 118.547 120.200 -0.011 0.000 2.276 251 E HA 0.048 4.399 4.350 0.000 0.000 0.193 251 E C 0.889 177.334 176.600 -0.260 0.000 0.983 251 E CA 0.971 57.329 56.400 -0.071 0.000 0.861 251 E CB 0.198 29.926 29.700 0.047 0.000 0.817 251 E HN 0.724 nan 8.360 nan 0.000 0.485 252 H N -2.427 116.648 119.070 0.008 0.000 3.367 252 H HA 0.329 4.886 4.556 0.000 0.000 0.257 252 H C 1.261 176.623 175.328 0.056 0.000 1.201 252 H CA 0.212 56.281 56.048 0.034 0.000 1.102 252 H CB 0.946 30.734 29.762 0.043 0.000 1.656 252 H HN 0.173 nan 8.280 nan 0.000 0.662 253 G N 1.203 110.064 108.800 0.102 0.000 2.503 253 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 253 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 253 G C 0.947 175.959 174.900 0.188 0.000 1.131 253 G CA 0.802 45.960 45.100 0.097 0.000 0.756 253 G HN 0.262 nan 8.290 nan 0.000 0.572 254 K N 0.325 120.799 120.400 0.123 0.000 3.147 254 K HA 0.277 4.597 4.320 0.000 0.000 0.214 254 K C -0.359 176.323 176.600 0.136 0.000 1.221 254 K CA -0.130 56.243 56.287 0.142 0.000 1.117 254 K CB 0.650 33.189 32.500 0.065 0.000 1.278 254 K HN 0.113 nan 8.250 nan 0.000 0.479 255 D N -0.400 120.125 120.400 0.209 0.000 1.927 255 D HA 0.104 4.744 4.640 0.000 0.000 0.390 255 D C 0.165 176.661 176.300 0.326 0.000 1.045 255 D CA 0.244 54.374 54.000 0.216 0.000 0.947 255 D CB 0.898 41.812 40.800 0.190 0.000 1.818 255 D HN 0.088 nan 8.370 nan 0.000 0.543 256 L N 1.279 122.693 121.223 0.319 0.000 2.332 256 L HA 0.393 4.733 4.340 0.000 0.000 0.269 256 L C 0.504 177.411 176.870 0.061 0.000 1.016 256 L CA -0.761 54.231 54.840 0.252 0.000 0.809 256 L CB 1.895 44.025 42.059 0.118 0.000 1.280 256 L HN -0.140 nan 8.230 nan 0.000 0.447 257 E N 0.926 120.965 120.200 -0.268 0.000 2.349 257 E HA 0.088 4.439 4.350 0.000 0.000 0.265 257 E C 0.951 177.359 176.600 -0.320 0.000 1.064 257 E CA -0.504 55.432 56.400 -0.774 0.000 0.886 257 E CB 1.219 30.440 29.700 -0.798 0.000 1.036 257 E HN 0.429 nan 8.360 nan 0.000 0.413 258 I N 2.575 122.957 120.570 -0.313 0.000 2.113 258 I HA -0.359 3.811 4.170 0.000 0.000 0.242 258 I C 2.158 178.253 176.117 -0.036 0.000 1.057 258 I CA 1.445 62.677 61.300 -0.115 0.000 1.314 258 I CB -1.337 36.601 38.000 -0.103 0.000 1.022 258 I HN 0.553 nan 8.210 nan 0.000 0.408 259 M N 0.234 119.799 119.600 -0.058 0.000 2.202 259 M HA -0.190 4.290 4.480 0.000 0.000 0.262 259 M C 2.275 178.575 176.300 -0.000 0.000 1.063 259 M CA 1.537 56.830 55.300 -0.011 0.000 1.097 259 M CB -1.189 31.402 32.600 -0.015 0.000 1.382 259 M HN 0.422 nan 8.290 nan 0.000 0.413 260 Q N -0.251 119.533 119.800 -0.026 0.000 2.083 260 Q HA -0.060 4.281 4.340 0.000 0.000 0.198 260 Q C 2.169 178.172 176.000 0.004 0.000 0.969 260 Q CA 1.103 56.898 55.803 -0.012 0.000 0.838 260 Q CB -0.011 28.715 28.738 -0.020 0.000 0.900 260 Q HN 0.491 nan 8.270 nan 0.000 0.436 261 I N 0.712 121.293 120.570 0.019 0.000 2.113 261 I HA -0.299 3.872 4.170 0.000 0.000 0.238 261 I C 2.138 178.304 176.117 0.081 0.000 1.070 261 I CA 1.206 62.537 61.300 0.053 0.000 1.332 261 I CB -0.306 37.750 38.000 0.093 0.000 1.044 261 I HN 0.200 nan 8.210 nan 0.000 0.402 262 L N 0.091 121.378 121.223 0.107 0.000 2.353 262 L HA -0.171 4.169 4.340 0.000 0.000 0.220 262 L C 2.435 179.382 176.870 0.129 0.000 1.133 262 L CA 1.082 56.014 54.840 0.153 0.000 0.798 262 L CB -0.802 41.352 42.059 0.159 0.000 0.922 262 L HN 0.313 nan 8.230 nan 0.000 0.445 263 T N -1.021 113.583 114.554 0.082 0.000 2.894 263 T HA -0.060 4.290 4.350 0.000 0.000 0.258 263 T C 2.014 176.753 174.700 0.066 0.000 1.043 263 T CA 0.755 62.896 62.100 0.069 0.000 1.141 263 T CB -0.008 68.885 68.868 0.042 0.000 0.873 263 T HN 0.288 nan 8.240 nan 0.000 0.449 264 R N 0.673 121.201 120.500 0.046 0.000 2.115 264 R HA -0.006 4.334 4.340 0.000 0.000 0.230 264 R C 2.400 178.741 176.300 0.067 0.000 1.111 264 R CA 0.763 56.883 56.100 0.034 0.000 0.976 264 R CB -0.643 29.651 30.300 -0.011 0.000 0.870 264 R HN 0.249 nan 8.270 nan 0.000 0.445 265 V N 1.889 121.860 119.914 0.095 0.000 2.295 265 V HA -0.258 3.862 4.120 0.000 0.000 0.246 265 V C 1.785 177.981 176.094 0.169 0.000 1.049 265 V CA 1.773 64.151 62.300 0.131 0.000 1.024 265 V CB -0.546 31.378 31.823 0.169 0.000 0.648 265 V HN 0.322 nan 8.190 nan 0.000 0.447 266 N N 0.322 119.123 118.700 0.168 0.000 2.104 266 N HA -0.210 4.530 4.740 0.000 0.000 0.190 266 N C 1.664 177.254 175.510 0.133 0.000 1.024 266 N CA 1.913 55.055 53.050 0.153 0.000 0.853 266 N CB -0.519 38.038 38.487 0.117 0.000 1.008 266 N HN 0.606 nan 8.380 nan 0.000 0.424 267 D N 0.559 121.029 120.400 0.116 0.000 2.117 267 D HA -0.059 4.581 4.640 0.000 0.000 0.197 267 D C 2.015 178.419 176.300 0.174 0.000 0.987 267 D CA 1.029 55.100 54.000 0.118 0.000 0.829 267 D CB 0.191 41.046 40.800 0.092 0.000 0.961 267 D HN 0.149 nan 8.370 nan 0.000 0.460 268 R N -0.161 120.446 120.500 0.178 0.000 2.062 268 R HA -0.078 4.262 4.340 0.000 0.000 0.231 268 R C 2.443 178.959 176.300 0.360 0.000 1.136 268 R CA 1.233 57.489 56.100 0.260 0.000 0.948 268 R CB -0.909 29.496 30.300 0.175 0.000 0.845 268 R HN 0.189 nan 8.270 nan 0.000 0.430 269 V N 0.996 121.049 119.914 0.233 0.000 2.688 269 V HA -0.195 3.925 4.120 0.000 0.000 0.256 269 V C 1.961 178.164 176.094 0.182 0.000 1.084 269 V CA 2.099 64.465 62.300 0.109 0.000 1.103 269 V CB -0.257 31.607 31.823 0.069 0.000 0.688 269 V HN 0.405 nan 8.190 nan 0.000 0.480 270 A N -0.340 122.586 122.820 0.176 0.000 1.935 270 A HA 0.050 4.371 4.320 0.000 0.000 0.214 270 A C 2.342 179.980 177.584 0.091 0.000 1.178 270 A CA 1.203 53.318 52.037 0.129 0.000 0.640 270 A CB -0.258 18.804 19.000 0.104 0.000 0.825 270 A HN 0.575 nan 8.150 nan 0.000 0.447 271 R N -1.817 118.752 120.500 0.114 0.000 2.121 271 R HA 0.104 4.444 4.340 0.000 0.000 0.206 271 R C 1.166 177.355 176.300 -0.186 0.000 1.094 271 R CA 0.797 56.884 56.100 -0.020 0.000 1.055 271 R CB -0.189 30.103 30.300 -0.013 0.000 0.964 271 R HN 0.566 nan 8.270 nan 0.000 0.473 272 H N -0.838 118.224 119.070 -0.013 0.000 2.536 272 H HA 0.195 4.752 4.556 0.000 0.000 0.276 272 H C -0.843 174.193 175.328 -0.488 0.000 1.019 272 H CA 0.355 56.290 56.048 -0.187 0.000 1.159 272 H CB 0.013 29.662 29.762 -0.190 0.000 1.373 272 H HN -0.064 nan 8.280 nan 0.000 0.584 273 F N -0.222 119.505 119.950 -0.371 0.000 2.576 273 F HA 0.420 4.947 4.527 -0.000 0.000 0.313 273 F C -0.271 175.111 175.800 -0.696 0.000 1.078 273 F CA -1.142 56.372 58.000 -0.810 0.000 0.921 273 F CB 2.353 40.416 39.000 -1.561 0.000 1.232 273 F HN -0.106 nan 8.300 nan 0.000 0.459 274 E N 1.117 121.027 120.200 -0.483 0.000 2.406 274 E HA 0.320 4.670 4.350 0.000 0.000 0.297 274 E C -0.976 175.632 176.600 0.012 0.000 0.917 274 E CA -0.447 55.863 56.400 -0.149 0.000 0.795 274 E CB 1.454 31.065 29.700 -0.149 0.000 1.285 274 E HN 0.681 nan 8.360 nan 0.000 0.400 275 S N 3.451 119.224 115.700 0.123 0.000 2.589 275 S HA -0.058 4.412 4.470 0.000 0.000 0.256 275 S C 0.218 174.791 174.600 -0.046 0.000 1.383 275 S CA 0.019 58.155 58.200 -0.107 0.000 0.983 275 S CB 0.881 63.542 63.200 -0.899 0.000 0.908 275 S HN 0.633 nan 8.310 nan 0.000 0.572 276 Q N 0.494 120.351 119.800 0.094 0.000 4.091 276 Q HA 0.229 4.569 4.340 0.000 0.000 0.152 276 Q C -1.013 175.182 176.000 0.326 0.000 0.856 276 Q CA -0.269 55.686 55.803 0.253 0.000 0.802 276 Q CB 0.299 29.155 28.738 0.197 0.000 1.506 276 Q HN 0.979 nan 8.270 nan 0.000 0.468 277 S N 0.156 116.089 115.700 0.389 0.000 2.747 277 S HA 0.458 4.928 4.470 0.000 0.000 0.300 277 S C 0.426 175.137 174.600 0.185 0.000 1.121 277 S CA -0.499 57.880 58.200 0.299 0.000 0.995 277 S CB 1.343 64.770 63.200 0.379 0.000 1.113 277 S HN 0.388 nan 8.310 nan 0.000 0.547 278 D N 0.406 120.880 120.400 0.123 0.000 2.162 278 D HA 0.007 4.647 4.640 0.000 0.000 0.205 278 D C 0.275 176.578 176.300 0.005 0.000 0.964 278 D CA 0.816 54.832 54.000 0.025 0.000 0.847 278 D CB -0.394 40.425 40.800 0.032 0.000 0.988 278 D HN 0.669 nan 8.370 nan 0.000 0.480 279 D N 1.382 121.834 120.400 0.087 0.000 2.488 279 D HA -0.052 4.588 4.640 0.000 0.000 0.238 279 D C -1.359 174.920 176.300 -0.035 0.000 1.138 279 D CA -1.080 52.941 54.000 0.036 0.000 0.873 279 D CB 1.947 42.851 40.800 0.173 0.000 1.183 279 D HN 0.013 nan 8.370 nan 0.000 0.458 280 P HA -0.120 nan 4.420 nan 0.000 0.218 280 P C 0.764 177.950 177.300 -0.191 0.000 1.152 280 P CA 0.863 63.836 63.100 -0.213 0.000 0.826 280 P CB 0.102 31.595 31.700 -0.346 0.000 0.790 281 H N -1.117 117.778 119.070 -0.292 0.000 2.567 281 H HA 0.061 4.617 4.556 -0.000 0.000 0.281 281 H C 0.138 175.105 175.328 -0.602 0.000 1.055 281 H CA 0.699 56.446 56.048 -0.502 0.000 1.185 281 H CB -0.708 28.617 29.762 -0.728 0.000 1.325 281 H HN 0.262 nan 8.280 nan 0.000 0.622 282 F N -1.894 118.207 119.950 0.252 0.000 2.944 282 F HA 0.114 4.641 4.527 0.001 0.000 0.332 282 F C 0.480 176.440 175.800 0.267 0.000 1.215 282 F CA -0.924 57.265 58.000 0.316 0.000 1.079 282 F CB -0.281 38.944 39.000 0.376 0.000 1.272 282 F HN 0.015 nan 8.300 nan 0.000 0.509 283 H N 1.417 120.612 119.070 0.208 0.000 2.487 283 H HA 0.505 5.061 4.556 -0.000 0.000 0.333 283 H C 0.951 176.320 175.328 0.068 0.000 1.114 283 H CA 0.830 56.946 56.048 0.113 0.000 1.310 283 H CB 1.124 30.922 29.762 0.061 0.000 1.462 283 H HN 0.332 nan 8.280 nan 0.000 0.516 284 E N 2.091 121.937 120.200 -0.590 0.000 2.360 284 E HA -0.196 4.154 4.350 0.000 0.000 0.238 284 E C -0.450 176.068 176.600 -0.136 0.000 1.186 284 E CA 1.210 57.368 56.400 -0.403 0.000 0.719 284 E CB -2.342 27.109 29.700 -0.415 0.000 1.236 284 E HN 0.493 nan 8.360 nan 0.000 0.386 285 K N 0.141 120.473 120.400 -0.115 0.000 2.090 285 K HA 0.705 5.025 4.320 0.000 0.000 0.249 285 K C 0.418 177.028 176.600 0.017 0.000 0.995 285 K CA -0.571 55.713 56.287 -0.004 0.000 0.914 285 K CB 1.082 33.635 32.500 0.089 0.000 1.057 285 K HN 0.343 nan 8.250 nan 0.000 0.462 286 K N 1.071 121.563 120.400 0.152 0.000 2.395 286 K HA 0.369 4.689 4.320 0.000 0.000 0.245 286 K C -0.711 176.097 176.600 0.345 0.000 1.017 286 K CA -0.777 55.658 56.287 0.246 0.000 0.852 286 K CB 2.260 34.850 32.500 0.150 0.000 1.311 286 K HN 0.561 nan 8.250 nan 0.000 0.452 287 Q N 0.955 120.993 119.800 0.397 0.000 2.379 287 Q HA 0.556 4.896 4.340 0.000 0.000 0.278 287 Q C -1.806 174.317 176.000 0.205 0.000 1.068 287 Q CA -0.833 55.175 55.803 0.342 0.000 0.816 287 Q CB 2.131 31.176 28.738 0.512 0.000 1.387 287 Q HN 0.507 nan 8.270 nan 0.000 0.413 288 I N 3.996 124.617 120.570 0.084 0.000 2.512 288 I HA 0.508 4.678 4.170 0.000 0.000 0.287 288 I C -2.748 173.374 176.117 0.008 0.000 1.069 288 I CA -2.256 59.071 61.300 0.045 0.000 1.056 288 I CB 2.163 40.156 38.000 -0.012 0.000 1.229 288 I HN 0.524 nan 8.210 nan 0.000 0.429 289 P HA 0.215 nan 4.420 nan 0.000 0.273 289 P C -1.361 175.931 177.300 -0.014 0.000 1.250 289 P CA -0.424 62.655 63.100 -0.036 0.000 0.793 289 P CB 0.532 32.244 31.700 0.020 0.000 1.011 290 C N 2.093 121.386 119.300 -0.011 0.000 2.381 290 C HA 0.503 4.964 4.460 0.000 0.000 0.328 290 C C -0.869 174.202 174.990 0.135 0.000 1.190 290 C CA -0.389 58.663 59.018 0.056 0.000 1.369 290 C CB -0.425 27.335 27.740 0.032 0.000 2.029 290 C HN 0.262 nan 8.230 nan 0.000 0.448 291 V N 7.035 127.018 119.914 0.116 0.000 2.370 291 V HA 0.473 4.594 4.120 0.000 0.000 0.279 291 V C -0.087 176.091 176.094 0.140 0.000 1.029 291 V CA -0.339 62.036 62.300 0.125 0.000 0.870 291 V CB 1.464 33.348 31.823 0.101 0.000 0.984 291 V HN 0.687 nan 8.190 nan 0.000 0.451 292 V N 4.191 124.219 119.914 0.191 0.000 2.334 292 V HA 0.511 4.631 4.120 0.000 0.000 0.281 292 V C 0.136 176.364 176.094 0.223 0.000 1.016 292 V CA -0.147 62.272 62.300 0.199 0.000 0.832 292 V CB 1.630 33.593 31.823 0.233 0.000 0.999 292 V HN 0.858 nan 8.190 nan 0.000 0.439 293 S N 4.835 120.633 115.700 0.164 0.000 2.473 293 S HA 0.716 5.186 4.470 0.000 0.000 0.307 293 S C -0.065 174.634 174.600 0.165 0.000 1.094 293 S CA -0.591 57.706 58.200 0.161 0.000 1.070 293 S CB 1.378 64.641 63.200 0.105 0.000 1.019 293 S HN 0.619 nan 8.310 nan 0.000 0.480 294 M N 4.536 124.262 119.600 0.211 0.000 2.502 294 M HA 0.432 4.912 4.480 0.000 0.000 0.351 294 M C -0.601 175.818 176.300 0.198 0.000 1.118 294 M CA 0.099 55.525 55.300 0.209 0.000 0.952 294 M CB 0.367 33.140 32.600 0.288 0.000 1.424 294 M HN 0.510 nan 8.290 nan 0.000 0.529 295 L N 0.396 121.725 121.223 0.177 0.000 2.456 295 L HA 0.168 4.508 4.340 0.000 0.000 0.272 295 L C 1.230 178.178 176.870 0.129 0.000 1.189 295 L CA 0.131 55.098 54.840 0.211 0.000 0.846 295 L CB 0.488 42.673 42.059 0.210 0.000 1.111 295 L HN 0.406 nan 8.230 nan 0.000 0.475 296 T N -1.739 112.871 114.554 0.093 0.000 3.054 296 T HA 0.275 4.625 4.350 0.000 0.000 0.255 296 T C 0.367 174.932 174.700 -0.224 0.000 1.035 296 T CA -0.173 61.904 62.100 -0.039 0.000 0.941 296 T CB 0.212 69.081 68.868 0.002 0.000 1.026 296 T HN 0.530 nan 8.240 nan 0.000 0.533 297 K N 0.498 120.631 120.400 -0.445 0.000 2.548 297 K HA 0.396 4.716 4.320 0.000 0.000 0.282 297 K C -1.179 175.203 176.600 -0.363 0.000 1.006 297 K CA -0.869 55.094 56.287 -0.540 0.000 0.892 297 K CB 2.109 34.037 32.500 -0.954 0.000 1.499 297 K HN 0.097 nan 8.250 nan 0.000 0.433 298 E N 1.048 121.120 120.200 -0.213 0.000 2.383 298 E HA 0.145 4.495 4.350 0.000 0.000 0.264 298 E C -0.996 175.555 176.600 -0.082 0.000 1.050 298 E CA -0.278 56.047 56.400 -0.125 0.000 0.896 298 E CB 0.675 30.353 29.700 -0.037 0.000 0.982 298 E HN 0.140 nan 8.360 nan 0.000 0.424 299 L N 3.837 124.949 121.223 -0.186 0.000 2.349 299 L HA 0.385 4.725 4.340 0.000 0.000 0.278 299 L C -1.855 174.690 176.870 -0.541 0.000 0.996 299 L CA -0.437 54.285 54.840 -0.196 0.000 0.825 299 L CB 0.715 42.678 42.059 -0.159 0.000 1.243 299 L HN 0.402 nan 8.230 nan 0.000 0.412 300 Y N 4.077 124.216 120.300 -0.269 0.000 2.499 300 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 300 Y C -0.378 175.328 175.900 -0.323 0.000 0.987 300 Y CA -0.337 57.606 58.100 -0.263 0.000 1.044 300 Y CB 1.818 40.229 38.460 -0.081 0.000 1.245 300 Y HN 0.439 nan 8.280 nan 0.000 0.461 301 F N 1.360 121.403 119.950 0.156 0.000 2.986 301 F HA 0.307 4.834 4.527 0.000 0.000 0.297 301 F C 0.024 175.840 175.800 0.026 0.000 1.210 301 F CA -0.576 57.447 58.000 0.039 0.000 1.346 301 F CB 0.060 39.056 39.000 -0.006 0.000 1.007 301 F HN 0.314 nan 8.300 nan 0.000 0.512 302 S N -1.156 114.648 115.700 0.174 0.000 2.357 302 S HA 0.536 5.006 4.470 0.000 0.000 0.209 302 S C -0.369 174.260 174.600 0.049 0.000 0.981 302 S CA -0.671 57.584 58.200 0.092 0.000 1.106 302 S CB 0.125 63.369 63.200 0.074 0.000 1.266 302 S HN 0.393 nan 8.310 nan 0.000 0.410 303 Q N 0.000 119.829 119.800 0.048 0.000 2.315 303 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 303 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 303 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481