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 3ot8_1_A DATA FIRST_RESID 4 DATA SEQUENCE PFVEDWDLVQ TLGEGXXGEV QLAVNRVTEE AVAVKIVDMX XXXXXXXNIK DATA SEQUENCE KEICINKMLN HENVVKFYGH RRXXXXQYLF LEYCSGGELF DRIEPDIGMP DATA SEQUENCE EPDAQRFFHQ LMAGVVYLHG IGITHRDIKP ENLLLDERDN LKISDFGLAT DATA SEQUENCE VFRYNNRERL LNKMCGTLPY VAPELLKRRE FHAEPVDVWS CGIVLTAMLA DATA SEQUENCE GELPWDQPSD SCQEYSDWKE KKTYLNPWKK IDSAPLALLH KILVENPSAR DATA SEQUENCE ITIPDIKKDR WYNKPLKKG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.146 177.300 -0.257 0.000 1.155 4 P CA 0.000 nan 63.100 nan 0.000 0.800 4 P CB 0.000 nan 31.700 nan 0.000 0.726 5 F N -0.687 119.211 119.950 -0.087 0.000 2.776 5 F HA 0.159 4.595 4.527 -0.152 0.000 0.300 5 F C 2.324 178.021 175.800 -0.171 0.000 1.116 5 F CA 0.435 58.366 58.000 -0.114 0.000 1.375 5 F CB 0.777 39.712 39.000 -0.110 0.000 1.109 5 F HN 0.230 nan 8.300 nan 0.000 0.585 6 V N 0.787 120.670 119.914 -0.052 0.000 2.568 6 V HA -0.251 3.782 4.120 -0.145 0.000 0.253 6 V C 1.704 177.684 176.094 -0.190 0.000 1.072 6 V CA 2.078 64.296 62.300 -0.138 0.000 1.084 6 V CB -0.226 31.525 31.823 -0.119 0.000 0.676 6 V HN 0.342 nan 8.190 nan 0.000 0.469 7 E N -0.646 119.498 120.200 -0.093 0.000 2.465 7 E HA 0.046 4.309 4.350 -0.145 0.000 0.191 7 E C -0.335 176.273 176.600 0.014 0.000 1.053 7 E CA -0.208 56.192 56.400 -0.000 0.000 0.869 7 E CB 0.166 29.883 29.700 0.028 0.000 0.977 7 E HN 0.614 nan 8.360 nan 0.000 0.483 8 D N 0.163 120.474 120.400 -0.148 0.000 2.249 8 D HA 0.142 4.695 4.640 -0.145 0.000 0.246 8 D C -0.733 175.372 176.300 -0.324 0.000 1.114 8 D CA 0.037 53.978 54.000 -0.098 0.000 0.854 8 D CB 0.493 41.267 40.800 -0.043 0.000 1.132 8 D HN -0.016 nan 8.370 nan 0.000 0.461 9 W N 1.118 122.377 121.300 -0.067 0.000 2.702 9 W HA 0.286 4.863 4.660 -0.137 0.000 0.331 9 W C -0.245 176.252 176.519 -0.038 0.000 1.049 9 W CA -0.786 56.523 57.345 -0.059 0.000 1.230 9 W CB 1.333 30.751 29.460 -0.070 0.000 1.408 9 W HN 0.037 nan 8.180 nan 0.000 0.492 10 D N 2.795 123.290 120.400 0.158 0.000 2.303 10 D HA 0.301 4.854 4.640 -0.145 0.000 0.236 10 D C -0.385 175.987 176.300 0.119 0.000 1.068 10 D CA -0.423 53.633 54.000 0.094 0.000 0.830 10 D CB 1.653 42.468 40.800 0.024 0.000 1.109 10 D HN 0.195 nan 8.370 nan 0.000 0.496 11 L N 2.779 124.068 121.223 0.110 0.000 2.363 11 L HA 0.070 4.323 4.340 -0.145 0.000 0.286 11 L C 1.753 178.661 176.870 0.063 0.000 1.106 11 L CA -0.440 54.461 54.840 0.101 0.000 0.859 11 L CB 0.662 42.790 42.059 0.115 0.000 1.223 11 L HN 0.306 nan 8.230 nan 0.000 0.446 12 V N 1.170 121.110 119.914 0.044 0.000 3.174 12 V HA 0.102 4.135 4.120 -0.145 0.000 0.254 12 V C 0.396 176.504 176.094 0.022 0.000 1.120 12 V CA 0.539 62.853 62.300 0.024 0.000 1.114 12 V CB -0.246 31.581 31.823 0.007 0.000 0.756 12 V HN 0.967 nan 8.190 nan 0.000 0.467 13 Q N -1.298 118.517 119.800 0.026 0.000 2.617 13 Q HA 0.301 4.554 4.340 -0.145 0.000 0.270 13 Q C -1.320 174.703 176.000 0.040 0.000 0.967 13 Q CA -0.508 55.313 55.803 0.031 0.000 0.887 13 Q CB 0.941 29.697 28.738 0.030 0.000 1.516 13 Q HN 0.082 nan 8.270 nan 0.000 0.395 14 T N 3.146 117.724 114.554 0.040 0.000 2.794 14 T HA 0.279 4.542 4.350 -0.145 0.000 0.296 14 T C 0.948 175.678 174.700 0.050 0.000 0.949 14 T CA -0.216 61.909 62.100 0.041 0.000 1.101 14 T CB 0.286 69.172 68.868 0.030 0.000 0.905 14 T HN 0.531 nan 8.240 nan 0.000 0.516 15 L N 2.961 124.222 121.223 0.064 0.000 2.341 15 L HA 0.330 4.583 4.340 -0.145 0.000 0.214 15 L C 1.423 178.321 176.870 0.047 0.000 1.115 15 L CA 0.105 54.993 54.840 0.082 0.000 0.820 15 L CB -0.320 41.816 42.059 0.129 0.000 0.944 15 L HN 0.855 nan 8.230 nan 0.000 0.452 16 G N -0.262 108.554 108.800 0.026 0.000 2.369 16 G HA2 -0.012 3.861 3.960 -0.145 0.000 0.293 16 G HA3 -0.012 3.861 3.960 -0.145 0.000 0.293 16 G C -1.495 173.398 174.900 -0.011 0.000 1.301 16 G CA -0.786 44.313 45.100 -0.000 0.000 0.913 16 G HN -0.067 nan 8.290 nan 0.000 0.540 17 E N -0.010 120.172 120.200 -0.030 0.000 2.101 17 E HA 0.567 4.830 4.350 -0.145 0.000 0.260 17 E C 0.222 176.794 176.600 -0.048 0.000 0.897 17 E CA 0.130 56.509 56.400 -0.035 0.000 0.744 17 E CB 0.954 30.632 29.700 -0.037 0.000 1.140 17 E HN 1.224 nan 8.360 nan 0.000 0.419 22 E N 1.100 121.273 120.200 -0.046 0.000 2.363 22 E HA 0.573 4.836 4.350 -0.145 0.000 0.281 22 E C -1.696 174.894 176.600 -0.016 0.000 0.953 22 E CA -0.731 55.652 56.400 -0.028 0.000 0.778 22 E CB 2.849 32.535 29.700 -0.023 0.000 1.220 22 E HN 0.214 nan 8.360 nan 0.000 0.431 23 V N 3.828 123.747 119.914 0.008 0.000 2.409 23 V HA 0.387 4.420 4.120 -0.145 0.000 0.291 23 V C -0.291 175.836 176.094 0.055 0.000 1.020 23 V CA -0.642 61.679 62.300 0.035 0.000 0.848 23 V CB 1.542 33.393 31.823 0.047 0.000 0.990 23 V HN 0.624 nan 8.190 nan 0.000 0.430 24 Q N 2.529 122.371 119.800 0.070 0.000 2.348 24 Q HA 0.564 4.817 4.340 -0.145 0.000 0.271 24 Q C -1.192 174.853 176.000 0.075 0.000 1.067 24 Q CA -1.066 54.781 55.803 0.073 0.000 0.839 24 Q CB 3.105 31.891 28.738 0.080 0.000 1.354 24 Q HN 0.627 nan 8.270 nan 0.000 0.447 25 L N 1.321 122.564 121.223 0.034 0.000 2.276 25 L HA 0.611 4.864 4.340 -0.145 0.000 0.286 25 L C -1.224 175.642 176.870 -0.007 0.000 1.061 25 L CA 0.137 54.939 54.840 -0.062 0.000 0.807 25 L CB 0.935 42.880 42.059 -0.190 0.000 1.177 25 L HN 0.638 nan 8.230 nan 0.000 0.429 26 A N 5.184 128.025 122.820 0.034 0.000 2.342 26 A HA 0.790 5.023 4.320 -0.145 0.000 0.323 26 A C -1.229 176.519 177.584 0.272 0.000 1.125 26 A CA -0.579 51.560 52.037 0.171 0.000 0.785 26 A CB 1.489 20.617 19.000 0.214 0.000 1.221 26 A HN 0.557 nan 8.150 nan 0.000 0.463 27 V N 3.255 123.309 119.914 0.234 0.000 2.495 27 V HA 0.289 4.322 4.120 -0.145 0.000 0.298 27 V C 0.276 176.351 176.094 -0.033 0.000 1.031 27 V CA -1.052 61.323 62.300 0.125 0.000 0.871 27 V CB 1.730 33.557 31.823 0.007 0.000 0.988 27 V HN 0.953 nan 8.190 nan 0.000 0.432 28 N N 4.108 122.565 118.700 -0.404 0.000 2.468 28 N HA 0.046 4.699 4.740 -0.145 0.000 0.265 28 N C 1.453 176.701 175.510 -0.437 0.000 1.199 28 N CA -0.181 52.318 53.050 -0.918 0.000 0.928 28 N CB 0.894 38.630 38.487 -1.252 0.000 1.059 28 N HN 0.808 nan 8.380 nan 0.000 0.467 29 R N 3.149 123.434 120.500 -0.358 0.000 2.193 29 R HA -0.077 4.176 4.340 -0.145 0.000 0.229 29 R C 0.544 176.739 176.300 -0.175 0.000 1.110 29 R CA 1.292 57.265 56.100 -0.211 0.000 0.988 29 R CB -0.016 30.174 30.300 -0.182 0.000 0.871 29 R HN 0.390 nan 8.270 nan 0.000 0.458 30 V N 0.751 120.544 119.914 -0.202 0.000 2.391 30 V HA -0.113 3.920 4.120 -0.145 0.000 0.237 30 V C 2.450 178.462 176.094 -0.137 0.000 1.046 30 V CA 1.894 64.118 62.300 -0.127 0.000 1.053 30 V CB -0.053 31.712 31.823 -0.096 0.000 0.704 30 V HN 0.630 nan 8.190 nan 0.000 0.475 31 T N -2.914 111.523 114.554 -0.194 0.000 3.067 31 T HA 0.016 4.279 4.350 -0.145 0.000 0.261 31 T C 0.922 175.544 174.700 -0.130 0.000 1.110 31 T CA 0.932 62.942 62.100 -0.150 0.000 1.113 31 T CB -0.118 68.654 68.868 -0.160 0.000 0.917 31 T HN 0.573 nan 8.240 nan 0.000 0.499 32 E N 0.242 120.342 120.200 -0.167 0.000 3.496 32 E HA -0.161 4.102 4.350 -0.145 0.000 0.300 32 E C -0.482 176.078 176.600 -0.068 0.000 0.877 32 E CA 0.535 56.869 56.400 -0.110 0.000 1.050 32 E CB -1.589 28.073 29.700 -0.063 0.000 1.532 32 E HN 0.750 nan 8.360 nan 0.000 0.447 33 E N 0.154 120.297 120.200 -0.095 0.000 2.392 33 E HA 0.321 4.584 4.350 -0.145 0.000 0.264 33 E C -0.032 176.653 176.600 0.142 0.000 1.024 33 E CA 0.430 56.843 56.400 0.021 0.000 0.903 33 E CB 0.808 30.521 29.700 0.022 0.000 0.963 33 E HN 0.286 nan 8.360 nan 0.000 0.432 34 A N 2.550 125.481 122.820 0.185 0.000 2.312 34 A HA 0.659 4.892 4.320 -0.145 0.000 0.328 34 A C -0.558 177.184 177.584 0.264 0.000 1.158 34 A CA -0.598 51.540 52.037 0.169 0.000 0.821 34 A CB 0.940 19.939 19.000 -0.003 0.000 1.170 34 A HN 0.434 nan 8.150 nan 0.000 0.490 35 V N -2.021 118.010 119.914 0.196 0.000 3.178 35 V HA 0.923 4.956 4.120 -0.145 0.000 0.302 35 V C -0.230 175.965 176.094 0.167 0.000 1.262 35 V CA -0.462 61.980 62.300 0.236 0.000 1.030 35 V CB 1.254 33.125 31.823 0.079 0.000 1.074 35 V HN 1.901 nan 8.190 nan 0.000 0.438 36 A N 1.855 124.832 122.820 0.261 0.000 2.305 36 A HA 0.861 5.094 4.320 -0.145 0.000 0.322 36 A C -0.495 177.195 177.584 0.176 0.000 1.187 36 A CA -0.640 51.530 52.037 0.222 0.000 0.825 36 A CB 1.298 20.462 19.000 0.272 0.000 1.164 36 A HN 1.606 nan 8.150 nan 0.000 0.498 37 V N 2.894 122.895 119.914 0.145 0.000 2.378 37 V HA 0.327 4.360 4.120 -0.145 0.000 0.288 37 V C 0.150 176.288 176.094 0.072 0.000 1.016 37 V CA -0.671 61.715 62.300 0.142 0.000 0.840 37 V CB 1.197 33.151 31.823 0.218 0.000 0.994 37 V HN 0.915 nan 8.190 nan 0.000 0.431 38 K N 5.173 125.584 120.400 0.019 0.000 2.284 38 K HA 0.542 4.775 4.320 -0.145 0.000 0.287 38 K C -0.907 175.627 176.600 -0.110 0.000 1.081 38 K CA -0.394 55.877 56.287 -0.027 0.000 0.910 38 K CB 0.460 32.948 32.500 -0.020 0.000 1.088 38 K HN 0.612 nan 8.250 nan 0.000 0.478 39 I N 5.129 125.617 120.570 -0.136 0.000 2.315 39 I HA 0.188 4.271 4.170 -0.145 0.000 0.291 39 I C -0.797 175.193 176.117 -0.211 0.000 1.006 39 I CA -0.617 60.518 61.300 -0.275 0.000 1.265 39 I CB 1.639 39.467 38.000 -0.287 0.000 1.387 39 I HN 0.248 nan 8.210 nan 0.000 0.475 40 V N 4.698 124.471 119.914 -0.236 0.000 2.656 40 V HA 0.339 4.372 4.120 -0.145 0.000 0.307 40 V C -0.399 175.609 176.094 -0.143 0.000 1.051 40 V CA -0.863 61.345 62.300 -0.153 0.000 0.893 40 V CB 2.061 33.813 31.823 -0.119 0.000 0.999 40 V HN 0.601 nan 8.190 nan 0.000 0.426 41 D N 4.218 124.558 120.400 -0.099 0.000 2.339 41 D HA 0.670 5.223 4.640 -0.145 0.000 0.241 41 D C -0.089 176.180 176.300 -0.052 0.000 1.183 41 D CA 0.504 54.461 54.000 -0.071 0.000 0.859 41 D CB 1.315 42.084 40.800 -0.053 0.000 1.067 41 D HN 0.821 nan 8.370 nan 0.000 0.484 52 I N 3.140 123.662 120.570 -0.080 0.000 2.202 52 I HA -0.086 3.997 4.170 -0.145 0.000 0.242 52 I C 2.030 178.066 176.117 -0.134 0.000 1.091 52 I CA 1.526 62.764 61.300 -0.104 0.000 1.368 52 I CB -0.764 37.181 38.000 -0.093 0.000 1.058 52 I HN 0.195 nan 8.210 nan 0.000 0.410 53 K N 0.306 120.638 120.400 -0.113 0.000 2.097 53 K HA -0.222 4.011 4.320 -0.145 0.000 0.206 53 K C 2.106 178.630 176.600 -0.125 0.000 1.049 53 K CA 1.174 57.388 56.287 -0.123 0.000 0.933 53 K CB -0.175 32.277 32.500 -0.080 0.000 0.717 53 K HN 0.279 nan 8.250 nan 0.000 0.442 54 K N 1.729 122.068 120.400 -0.103 0.000 2.025 54 K HA -0.215 4.018 4.320 -0.145 0.000 0.207 54 K C 2.168 178.698 176.600 -0.116 0.000 1.049 54 K CA 1.550 57.781 56.287 -0.093 0.000 0.933 54 K CB 0.038 32.496 32.500 -0.069 0.000 0.714 54 K HN 0.141 nan 8.250 nan 0.000 0.438 55 E N 0.624 120.748 120.200 -0.126 0.000 2.058 55 E HA -0.215 4.048 4.350 -0.145 0.000 0.194 55 E C 1.992 178.424 176.600 -0.280 0.000 0.997 55 E CA 1.661 57.974 56.400 -0.146 0.000 0.801 55 E CB -0.119 29.505 29.700 -0.127 0.000 0.746 55 E HN 0.350 nan 8.360 nan 0.000 0.450 56 I N 0.464 120.832 120.570 -0.336 0.000 2.179 56 I HA -0.354 3.729 4.170 -0.145 0.000 0.242 56 I C 2.613 178.494 176.117 -0.393 0.000 1.088 56 I CA 0.842 61.836 61.300 -0.510 0.000 1.357 56 I CB -0.295 37.439 38.000 -0.443 0.000 1.051 56 I HN 0.361 nan 8.210 nan 0.000 0.409 57 C N 0.668 119.834 119.300 -0.223 0.000 2.413 57 C HA -0.158 4.215 4.460 -0.145 0.000 0.276 57 C C 2.751 177.655 174.990 -0.142 0.000 1.248 57 C CA 0.743 59.681 59.018 -0.132 0.000 1.742 57 C CB -0.827 26.860 27.740 -0.088 0.000 2.017 57 C HN 0.435 nan 8.230 nan 0.000 0.481 58 I N 0.877 121.345 120.570 -0.170 0.000 2.252 58 I HA -0.180 3.903 4.170 -0.145 0.000 0.245 58 I C 2.361 178.310 176.117 -0.280 0.000 1.102 58 I CA 1.269 62.466 61.300 -0.171 0.000 1.385 58 I CB -0.633 37.300 38.000 -0.112 0.000 1.064 58 I HN 0.445 nan 8.210 nan 0.000 0.414 59 N N 1.114 119.573 118.700 -0.402 0.000 2.205 59 N HA -0.188 4.465 4.740 -0.145 0.000 0.186 59 N C 1.683 177.047 175.510 -0.244 0.000 1.015 59 N CA 1.229 53.978 53.050 -0.502 0.000 0.862 59 N CB -0.062 37.843 38.487 -0.971 0.000 0.986 59 N HN 0.399 nan 8.380 nan 0.000 0.429 60 K N 0.271 120.579 120.400 -0.154 0.000 2.283 60 K HA 0.036 4.269 4.320 -0.145 0.000 0.202 60 K C 1.747 178.380 176.600 0.056 0.000 1.048 60 K CA 0.730 57.066 56.287 0.082 0.000 0.948 60 K CB 0.066 32.626 32.500 0.100 0.000 0.742 60 K HN 0.228 nan 8.250 nan 0.000 0.458 61 M N 0.598 120.191 119.600 -0.012 0.000 2.541 61 M HA 0.065 4.458 4.480 -0.145 0.000 0.252 61 M C 0.051 176.388 176.300 0.063 0.000 1.125 61 M CA 0.434 55.743 55.300 0.016 0.000 1.091 61 M CB 0.150 32.738 32.600 -0.020 0.000 1.420 61 M HN -0.061 nan 8.290 nan 0.000 0.486 62 L N 1.652 122.891 121.223 0.026 0.000 2.290 62 L HA 0.301 4.554 4.340 -0.145 0.000 0.284 62 L C -0.145 176.785 176.870 0.100 0.000 1.078 62 L CA -0.345 54.552 54.840 0.095 0.000 0.815 62 L CB 0.033 42.037 42.059 -0.093 0.000 1.162 62 L HN 0.115 nan 8.230 nan 0.000 0.435 63 N N 2.603 121.370 118.700 0.112 0.000 2.732 63 N HA 0.256 4.909 4.740 -0.145 0.000 0.247 63 N C -1.414 173.952 175.510 -0.240 0.000 1.305 63 N CA -0.365 52.677 53.050 -0.013 0.000 0.762 63 N CB 0.566 39.087 38.487 0.056 0.000 1.361 63 N HN 0.637 nan 8.380 nan 0.000 0.545 64 H N 1.595 120.418 119.070 -0.413 0.000 3.079 64 H HA 0.164 4.633 4.556 -0.146 0.000 0.356 64 H C 0.343 175.534 175.328 -0.229 0.000 1.221 64 H CA -0.360 55.378 56.048 -0.516 0.000 1.185 64 H CB 1.768 30.857 29.762 -1.121 0.000 1.882 64 H HN 0.483 nan 8.280 nan 0.000 0.543 65 E N 2.578 122.417 120.200 -0.602 0.000 2.267 65 E HA -0.169 4.094 4.350 -0.145 0.000 0.197 65 E C -0.212 176.368 176.600 -0.033 0.000 0.998 65 E CA 1.326 57.563 56.400 -0.271 0.000 0.830 65 E CB -0.087 29.434 29.700 -0.299 0.000 0.751 65 E HN 0.504 nan 8.360 nan 0.000 0.491 66 N N 0.171 119.004 118.700 0.222 0.000 2.273 66 N HA 0.180 4.833 4.740 -0.145 0.000 0.231 66 N C -1.245 174.389 175.510 0.206 0.000 1.134 66 N CA -0.136 53.055 53.050 0.235 0.000 0.856 66 N CB 1.549 40.194 38.487 0.262 0.000 1.068 66 N HN -0.112 nan 8.380 nan 0.000 0.510 67 V N 0.911 120.937 119.914 0.188 0.000 2.577 67 V HA 0.264 4.297 4.120 -0.145 0.000 0.303 67 V C 0.212 176.390 176.094 0.140 0.000 1.042 67 V CA -1.043 61.374 62.300 0.194 0.000 0.872 67 V CB 2.207 34.150 31.823 0.201 0.000 0.998 67 V HN -0.163 nan 8.190 nan 0.000 0.423 68 V N 4.751 124.772 119.914 0.179 0.000 2.584 68 V HA -0.015 4.018 4.120 -0.145 0.000 0.303 68 V C 0.664 176.791 176.094 0.057 0.000 1.035 68 V CA 0.338 62.709 62.300 0.118 0.000 1.172 68 V CB 0.327 32.242 31.823 0.154 0.000 0.896 68 V HN 0.807 nan 8.190 nan 0.000 0.486 69 K N 4.002 124.379 120.400 -0.038 0.000 2.237 69 K HA 0.355 4.588 4.320 -0.145 0.000 0.270 69 K C -0.539 175.898 176.600 -0.271 0.000 1.015 69 K CA -0.246 55.959 56.287 -0.137 0.000 0.949 69 K CB 0.618 33.021 32.500 -0.161 0.000 0.976 69 K HN 0.505 nan 8.250 nan 0.000 0.472 70 F N 2.880 122.635 119.950 -0.326 0.000 2.436 70 F HA 0.255 4.722 4.527 -0.100 0.000 0.340 70 F C -0.358 175.324 175.800 -0.197 0.000 1.113 70 F CA -0.572 57.273 58.000 -0.258 0.000 1.022 70 F CB 0.618 39.563 39.000 -0.091 0.000 1.128 70 F HN 0.551 nan 8.300 nan 0.000 0.466 71 Y N 3.260 123.284 120.300 -0.460 0.000 2.558 71 Y HA 0.567 5.018 4.550 -0.165 0.000 0.273 71 Y C 1.284 176.854 175.900 -0.551 0.000 1.100 71 Y CA -0.125 57.760 58.100 -0.359 0.000 1.276 71 Y CB -0.064 38.303 38.460 -0.155 0.000 1.196 71 Y HN 0.706 nan 8.280 nan 0.000 0.527 72 G N -0.808 107.473 108.800 -0.865 0.000 2.345 72 G HA2 0.375 4.248 3.960 -0.145 0.000 0.285 72 G HA3 0.375 4.248 3.960 -0.145 0.000 0.285 72 G C -1.985 172.965 174.900 0.083 0.000 1.297 72 G CA -0.602 44.239 45.100 -0.431 0.000 0.875 72 G HN 0.409 nan 8.290 nan 0.000 0.506 73 H N -1.798 117.414 119.070 0.237 0.000 3.038 73 H HA 0.857 5.375 4.556 -0.064 0.000 0.362 73 H C -0.726 174.789 175.328 0.312 0.000 1.167 73 H CA -0.973 55.060 56.048 -0.025 0.000 1.197 73 H CB 1.733 31.552 29.762 0.094 0.000 1.840 73 H HN 0.560 nan 8.280 nan 0.000 0.540 74 R N 1.249 121.916 120.500 0.279 0.000 2.514 74 R HA 0.933 5.186 4.340 -0.145 0.000 0.301 74 R C -0.557 175.914 176.300 0.284 0.000 0.962 74 R CA -0.188 56.106 56.100 0.324 0.000 0.882 74 R CB 1.484 32.058 30.300 0.458 0.000 1.143 74 R HN 1.045 nan 8.270 nan 0.000 0.452 81 Y N 3.423 123.647 120.300 -0.127 0.000 2.478 81 Y HA 0.428 4.898 4.550 -0.135 0.000 0.329 81 Y C -0.350 175.070 175.900 -0.800 0.000 0.967 81 Y CA -0.805 57.103 58.100 -0.319 0.000 1.255 81 Y CB 1.062 39.431 38.460 -0.152 0.000 1.103 81 Y HN 0.390 nan 8.280 nan 0.000 0.497 82 L N 5.014 126.015 121.223 -0.371 0.000 2.281 82 L HA 0.285 4.538 4.340 -0.145 0.000 0.285 82 L C -0.897 175.788 176.870 -0.308 0.000 1.074 82 L CA -0.312 54.367 54.840 -0.267 0.000 0.817 82 L CB 0.203 42.261 42.059 -0.001 0.000 1.168 82 L HN 0.497 nan 8.230 nan 0.000 0.434 83 F N 5.007 125.049 119.950 0.154 0.000 2.371 83 F HA 0.549 5.010 4.527 -0.110 0.000 0.363 83 F C 0.158 175.991 175.800 0.055 0.000 1.122 83 F CA -0.531 57.483 58.000 0.024 0.000 1.129 83 F CB 0.569 39.496 39.000 -0.121 0.000 1.173 83 F HN 0.223 nan 8.300 nan 0.000 0.489 84 L N 0.881 122.241 121.223 0.228 0.000 2.327 84 L HA 0.447 4.700 4.340 -0.145 0.000 0.258 84 L C -0.028 176.897 176.870 0.090 0.000 1.024 84 L CA -1.252 53.618 54.840 0.050 0.000 0.825 84 L CB 1.750 43.888 42.059 0.132 0.000 1.386 84 L HN 0.451 nan 8.230 nan 0.000 0.417 85 E N 0.783 120.922 120.200 -0.101 0.000 2.480 85 E HA -0.083 4.180 4.350 -0.145 0.000 0.258 85 E C -1.493 175.259 176.600 0.253 0.000 0.984 85 E CA -0.031 56.458 56.400 0.148 0.000 0.930 85 E CB 0.477 30.202 29.700 0.042 0.000 0.936 85 E HN 0.396 nan 8.360 nan 0.000 0.466 86 Y N 4.799 125.219 120.300 0.200 0.000 2.316 86 Y HA 0.261 4.723 4.550 -0.146 0.000 0.331 86 Y C -0.890 175.081 175.900 0.119 0.000 1.083 86 Y CA -1.180 57.009 58.100 0.148 0.000 1.206 86 Y CB 0.732 39.287 38.460 0.158 0.000 1.195 86 Y HN 0.479 nan 8.280 nan 0.000 0.497 87 C N 6.086 125.078 119.300 -0.513 0.000 2.294 87 C HA 0.199 4.572 4.460 -0.145 0.000 0.319 87 C C 1.436 175.973 174.990 -0.755 0.000 1.164 87 C CA -0.093 58.652 59.018 -0.455 0.000 1.497 87 C CB -0.710 26.920 27.740 -0.183 0.000 2.061 87 C HN 0.994 nan 8.230 nan 0.000 0.438 88 S N 1.627 116.890 115.700 -0.729 0.000 2.474 88 S HA -0.068 4.315 4.470 -0.145 0.000 0.235 88 S C 1.676 176.179 174.600 -0.162 0.000 0.997 88 S CA 1.311 59.232 58.200 -0.466 0.000 0.949 88 S CB -0.172 62.961 63.200 -0.111 0.000 0.766 88 S HN 0.909 nan 8.310 nan 0.000 0.517 89 G N 0.680 109.402 108.800 -0.130 0.000 2.813 89 G HA2 0.458 4.331 3.960 -0.145 0.000 0.209 89 G HA3 0.458 4.331 3.960 -0.145 0.000 0.209 89 G C 0.931 175.805 174.900 -0.043 0.000 1.150 89 G CA 0.109 45.181 45.100 -0.046 0.000 0.785 89 G HN 1.145 nan 8.290 nan 0.000 0.535 90 G N 0.015 108.770 108.800 -0.075 0.000 2.593 90 G HA2 -0.219 3.654 3.960 -0.145 0.000 0.237 90 G HA3 -0.219 3.654 3.960 -0.145 0.000 0.237 90 G C -0.320 174.554 174.900 -0.044 0.000 1.312 90 G CA -0.243 44.834 45.100 -0.038 0.000 0.896 90 G HN 0.485 nan 8.290 nan 0.000 0.574 91 E N -0.249 119.942 120.200 -0.015 0.000 2.331 91 E HA 0.390 4.653 4.350 -0.145 0.000 0.272 91 E C 1.400 177.981 176.600 -0.033 0.000 1.036 91 E CA -0.409 55.982 56.400 -0.016 0.000 0.864 91 E CB 1.552 31.272 29.700 0.034 0.000 1.035 91 E HN 0.552 nan 8.360 nan 0.000 0.408 92 L N 3.733 124.893 121.223 -0.104 0.000 2.131 92 L HA -0.150 4.103 4.340 -0.145 0.000 0.210 92 L C 1.705 178.527 176.870 -0.079 0.000 1.092 92 L CA 1.531 56.245 54.840 -0.209 0.000 0.759 92 L CB -0.461 41.418 42.059 -0.301 0.000 0.903 92 L HN 0.691 nan 8.230 nan 0.000 0.435 93 F N 0.709 120.584 119.950 -0.124 0.000 2.120 93 F HA -0.290 4.151 4.527 -0.144 0.000 0.300 93 F C 1.978 177.743 175.800 -0.058 0.000 1.095 93 F CA 2.158 60.112 58.000 -0.077 0.000 1.249 93 F CB -0.308 38.655 39.000 -0.061 0.000 0.995 93 F HN 0.250 nan 8.300 nan 0.000 0.480 94 D N -0.288 120.211 120.400 0.165 0.000 2.363 94 D HA -0.038 4.515 4.640 -0.145 0.000 0.226 94 D C 1.719 178.013 176.300 -0.009 0.000 1.020 94 D CA 0.380 54.435 54.000 0.091 0.000 0.892 94 D CB -0.122 40.752 40.800 0.124 0.000 0.900 94 D HN 0.330 nan 8.370 nan 0.000 0.531 95 R N 0.103 120.573 120.500 -0.049 0.000 2.334 95 R HA 0.253 4.506 4.340 -0.145 0.000 0.216 95 R C 0.624 176.892 176.300 -0.054 0.000 0.905 95 R CA -0.162 55.923 56.100 -0.025 0.000 1.064 95 R CB 0.608 30.911 30.300 0.005 0.000 1.046 95 R HN 0.203 nan 8.270 nan 0.000 0.508 96 I N 2.061 122.544 120.570 -0.145 0.000 2.304 96 I HA 0.126 4.209 4.170 -0.145 0.000 0.291 96 I C 0.428 176.432 176.117 -0.187 0.000 1.018 96 I CA -0.487 60.706 61.300 -0.178 0.000 1.260 96 I CB 1.122 38.959 38.000 -0.272 0.000 1.390 96 I HN -0.081 nan 8.210 nan 0.000 0.475 97 E N 9.019 129.144 120.200 -0.124 0.000 2.223 97 E HA 0.257 4.520 4.350 -0.145 0.000 0.282 97 E C -2.316 174.207 176.600 -0.128 0.000 1.046 97 E CA -1.860 54.476 56.400 -0.107 0.000 0.857 97 E CB 0.865 30.524 29.700 -0.069 0.000 1.055 97 E HN 0.245 nan 8.360 nan 0.000 0.409 98 P HA -0.046 nan 4.420 nan 0.000 0.261 98 P C -0.421 176.813 177.300 -0.109 0.000 1.183 98 P CA 0.772 63.796 63.100 -0.128 0.000 0.761 98 P CB 0.407 32.049 31.700 -0.096 0.000 0.785 99 D N 1.988 122.312 120.400 -0.128 0.000 2.946 99 D HA -0.178 4.375 4.640 -0.145 0.000 0.202 99 D C 0.606 176.839 176.300 -0.113 0.000 1.068 99 D CA 1.258 55.186 54.000 -0.120 0.000 1.011 99 D CB -0.913 39.832 40.800 -0.092 0.000 1.105 99 D HN 0.208 nan 8.370 nan 0.000 0.425 100 I N -2.061 118.444 120.570 -0.108 0.000 3.673 100 I HA 0.390 4.473 4.170 -0.145 0.000 0.281 100 I C 2.219 178.276 176.117 -0.099 0.000 1.182 100 I CA 1.555 62.800 61.300 -0.091 0.000 1.391 100 I CB -0.369 37.590 38.000 -0.068 0.000 1.383 100 I HN 0.342 nan 8.210 nan 0.000 0.456 101 G N 2.844 111.579 108.800 -0.108 0.000 2.669 101 G HA2 -0.220 3.653 3.960 -0.145 0.000 0.250 101 G HA3 -0.220 3.653 3.960 -0.145 0.000 0.250 101 G C -0.028 174.837 174.900 -0.058 0.000 1.247 101 G CA 0.288 45.327 45.100 -0.102 0.000 0.958 101 G HN 0.420 nan 8.290 nan 0.000 0.559 102 M N -1.901 117.682 119.600 -0.029 0.000 2.833 102 M HA 0.672 5.065 4.480 -0.145 0.000 0.270 102 M C -3.278 173.027 176.300 0.007 0.000 1.209 102 M CA -1.649 53.655 55.300 0.006 0.000 0.826 102 M CB 1.354 33.990 32.600 0.060 0.000 1.657 102 M HN 0.344 nan 8.290 nan 0.000 0.492 103 P HA 0.095 nan 4.420 nan 0.000 0.265 103 P C -0.021 177.291 177.300 0.020 0.000 1.193 103 P CA 0.231 63.334 63.100 0.005 0.000 0.765 103 P CB 0.609 32.305 31.700 -0.007 0.000 0.823 104 E N 4.557 124.780 120.200 0.039 0.000 2.114 104 E HA -0.219 4.044 4.350 -0.145 0.000 0.199 104 E C -0.820 175.840 176.600 0.100 0.000 1.008 104 E CA 1.753 58.216 56.400 0.105 0.000 0.810 104 E CB -0.972 28.816 29.700 0.145 0.000 0.739 104 E HN 0.425 nan 8.360 nan 0.000 0.456 105 P HA -0.103 nan 4.420 nan 0.000 0.217 105 P C 0.518 177.736 177.300 -0.137 0.000 1.150 105 P CA 1.296 64.357 63.100 -0.066 0.000 0.832 105 P CB 0.042 31.702 31.700 -0.066 0.000 0.787 106 D N -0.590 119.730 120.400 -0.133 0.000 2.117 106 D HA -0.092 4.461 4.640 -0.145 0.000 0.198 106 D C 2.042 178.190 176.300 -0.253 0.000 0.982 106 D CA 1.472 55.302 54.000 -0.284 0.000 0.828 106 D CB -0.827 39.862 40.800 -0.185 0.000 0.967 106 D HN 0.024 nan 8.370 nan 0.000 0.464 107 A N 0.835 123.666 122.820 0.019 0.000 1.902 107 A HA -0.248 3.985 4.320 -0.145 0.000 0.217 107 A C 2.135 179.832 177.584 0.188 0.000 1.181 107 A CA 1.774 53.926 52.037 0.190 0.000 0.623 107 A CB -0.716 18.390 19.000 0.177 0.000 0.818 107 A HN 0.231 nan 8.150 nan 0.000 0.443 108 Q N -0.569 119.265 119.800 0.055 0.000 2.050 108 Q HA -0.235 4.018 4.340 -0.145 0.000 0.202 108 Q C 2.386 178.056 176.000 -0.551 0.000 0.980 108 Q CA 1.829 57.434 55.803 -0.330 0.000 0.840 108 Q CB -0.177 28.136 28.738 -0.709 0.000 0.898 108 Q HN 0.709 nan 8.270 nan 0.000 0.424 109 R N -0.689 119.578 120.500 -0.387 0.000 2.081 109 R HA -0.155 4.098 4.340 -0.145 0.000 0.235 109 R C 2.006 178.254 176.300 -0.086 0.000 1.131 109 R CA 1.589 57.522 56.100 -0.279 0.000 0.960 109 R CB -0.287 29.826 30.300 -0.311 0.000 0.856 109 R HN 0.213 nan 8.270 nan 0.000 0.436 110 F N 0.010 119.962 119.950 0.003 0.000 2.171 110 F HA -0.112 4.328 4.527 -0.145 0.000 0.300 110 F C 2.056 177.914 175.800 0.096 0.000 1.090 110 F CA 0.816 58.846 58.000 0.051 0.000 1.293 110 F CB -0.898 38.139 39.000 0.061 0.000 1.013 110 F HN 0.026 nan 8.300 nan 0.000 0.486 111 F N 0.292 120.335 119.950 0.156 0.000 2.134 111 F HA -0.185 4.255 4.527 -0.144 0.000 0.299 111 F C 2.628 178.535 175.800 0.178 0.000 1.097 111 F CA 1.794 59.883 58.000 0.149 0.000 1.264 111 F CB -0.815 38.297 39.000 0.186 0.000 1.001 111 F HN 0.062 nan 8.300 nan 0.000 0.479 112 H N -0.785 118.318 119.070 0.054 0.000 2.319 112 H HA -0.195 4.274 4.556 -0.145 0.000 0.299 112 H C 2.218 177.551 175.328 0.008 0.000 1.092 112 H CA 1.541 57.556 56.048 -0.054 0.000 1.302 112 H CB -0.141 29.526 29.762 -0.158 0.000 1.373 112 H HN 0.393 nan 8.280 nan 0.000 0.497 113 Q N 0.097 120.003 119.800 0.176 0.000 2.119 113 Q HA -0.129 4.124 4.340 -0.145 0.000 0.201 113 Q C 2.342 178.390 176.000 0.080 0.000 0.972 113 Q CA 0.937 56.825 55.803 0.141 0.000 0.847 113 Q CB -0.033 28.808 28.738 0.170 0.000 0.903 113 Q HN 0.311 nan 8.270 nan 0.000 0.433 114 L N 0.210 121.447 121.223 0.023 0.000 2.046 114 L HA -0.173 4.080 4.340 -0.145 0.000 0.208 114 L C 2.081 178.872 176.870 -0.132 0.000 1.077 114 L CA 1.706 56.505 54.840 -0.068 0.000 0.747 114 L CB -0.344 41.651 42.059 -0.107 0.000 0.896 114 L HN 0.211 nan 8.230 nan 0.000 0.432 115 M N -0.552 118.932 119.600 -0.193 0.000 2.159 115 M HA -0.123 4.270 4.480 -0.145 0.000 0.263 115 M C 2.416 178.686 176.300 -0.050 0.000 1.063 115 M CA 1.703 56.910 55.300 -0.155 0.000 1.110 115 M CB -1.617 30.934 32.600 -0.081 0.000 1.374 115 M HN 0.468 nan 8.290 nan 0.000 0.411 116 A N 0.195 123.031 122.820 0.026 0.000 1.902 116 A HA -0.045 4.188 4.320 -0.145 0.000 0.217 116 A C 2.429 179.964 177.584 -0.081 0.000 1.181 116 A CA 2.071 54.146 52.037 0.064 0.000 0.623 116 A CB -1.434 17.675 19.000 0.182 0.000 0.818 116 A HN 0.510 nan 8.150 nan 0.000 0.443 117 G N -0.751 108.005 108.800 -0.072 0.000 2.402 117 G HA2 -0.074 3.799 3.960 -0.145 0.000 0.216 117 G HA3 -0.074 3.799 3.960 -0.145 0.000 0.216 117 G C 1.498 176.337 174.900 -0.103 0.000 1.162 117 G CA 1.207 46.220 45.100 -0.144 0.000 0.777 117 G HN 0.322 nan 8.290 nan 0.000 0.539 118 V N 0.471 120.303 119.914 -0.138 0.000 2.358 118 V HA -0.146 3.887 4.120 -0.145 0.000 0.246 118 V C 3.003 178.901 176.094 -0.327 0.000 1.047 118 V CA 1.284 63.423 62.300 -0.269 0.000 1.035 118 V CB -0.310 31.328 31.823 -0.308 0.000 0.658 118 V HN 0.229 nan 8.190 nan 0.000 0.452 119 V N -0.615 119.201 119.914 -0.163 0.000 2.287 119 V HA -0.321 3.712 4.120 -0.145 0.000 0.248 119 V C 2.228 178.313 176.094 -0.015 0.000 1.053 119 V CA 2.641 64.909 62.300 -0.053 0.000 1.027 119 V CB -0.762 31.064 31.823 0.004 0.000 0.646 119 V HN 0.691 nan 8.190 nan 0.000 0.447 120 Y N 0.503 120.697 120.300 -0.177 0.000 2.097 120 Y HA -0.249 4.213 4.550 -0.147 0.000 0.282 120 Y C 2.230 178.110 175.900 -0.034 0.000 1.152 120 Y CA 1.823 59.824 58.100 -0.165 0.000 1.136 120 Y CB -0.459 37.705 38.460 -0.494 0.000 0.975 120 Y HN 0.142 nan 8.280 nan 0.000 0.498 121 L N -0.551 120.596 121.223 -0.128 0.000 1.990 121 L HA -0.329 3.924 4.340 -0.145 0.000 0.213 121 L C 2.531 179.472 176.870 0.117 0.000 1.072 121 L CA 2.111 56.925 54.840 -0.044 0.000 0.755 121 L CB -0.964 41.207 42.059 0.186 0.000 0.889 121 L HN 0.405 nan 8.230 nan 0.000 0.432 122 H N -1.039 118.099 119.070 0.114 0.000 2.421 122 H HA -0.121 4.348 4.556 -0.145 0.000 0.298 122 H C 2.277 177.688 175.328 0.138 0.000 1.087 122 H CA 0.469 56.690 56.048 0.288 0.000 1.330 122 H CB -0.125 29.776 29.762 0.232 0.000 1.388 122 H HN 0.439 nan 8.280 nan 0.000 0.526 123 G N 1.488 110.349 108.800 0.101 0.000 2.432 123 G HA2 -0.212 3.661 3.960 -0.145 0.000 0.219 123 G HA3 -0.212 3.661 3.960 -0.145 0.000 0.219 123 G C 1.548 176.378 174.900 -0.117 0.000 1.135 123 G CA 1.075 46.166 45.100 -0.016 0.000 0.767 123 G HN 0.562 nan 8.290 nan 0.000 0.550 124 I N -2.878 117.563 120.570 -0.215 0.000 3.875 124 I HA 0.522 4.605 4.170 -0.145 0.000 0.329 124 I C 1.401 177.404 176.117 -0.191 0.000 1.295 124 I CA 0.300 61.465 61.300 -0.224 0.000 1.129 124 I CB 0.091 37.902 38.000 -0.315 0.000 1.008 124 I HN 0.146 nan 8.210 nan 0.000 0.413 125 G N 1.976 110.637 108.800 -0.233 0.000 2.147 125 G HA2 -0.179 3.694 3.960 -0.145 0.000 0.244 125 G HA3 -0.179 3.694 3.960 -0.145 0.000 0.244 125 G C -0.103 174.594 174.900 -0.339 0.000 1.005 125 G CA 0.029 44.772 45.100 -0.594 0.000 0.713 125 G HN 0.347 nan 8.290 nan 0.000 0.515 126 I N 0.874 121.526 120.570 0.137 0.000 2.404 126 I HA 0.562 4.645 4.170 -0.145 0.000 0.293 126 I C 0.492 176.983 176.117 0.623 0.000 0.992 126 I CA -0.513 60.984 61.300 0.330 0.000 1.149 126 I CB 1.468 39.583 38.000 0.192 0.000 1.315 126 I HN 0.100 nan 8.210 nan 0.000 0.446 127 T N 4.469 119.352 114.554 0.547 0.000 2.823 127 T HA 0.249 4.512 4.350 -0.145 0.000 0.279 127 T C 1.012 175.898 174.700 0.310 0.000 0.998 127 T CA -0.246 62.086 62.100 0.385 0.000 0.994 127 T CB 0.761 69.709 68.868 0.133 0.000 0.960 127 T HN 0.606 nan 8.240 nan 0.000 0.448 128 H N 4.649 123.832 119.070 0.189 0.000 2.372 128 H HA 0.087 4.556 4.556 -0.146 0.000 0.301 128 H C 1.243 176.572 175.328 0.002 0.000 1.065 128 H CA 1.808 57.881 56.048 0.042 0.000 1.364 128 H CB 0.202 29.921 29.762 -0.072 0.000 1.406 128 H HN 0.834 nan 8.280 nan 0.000 0.521 129 R N -0.600 120.009 120.500 0.182 0.000 3.922 129 R HA -0.181 4.072 4.340 -0.145 0.000 0.447 129 R C -0.493 175.882 176.300 0.124 0.000 1.035 129 R CA 1.247 57.416 56.100 0.115 0.000 1.289 129 R CB -1.665 28.666 30.300 0.050 0.000 1.906 129 R HN 0.337 nan 8.270 nan 0.000 0.540 130 D N 0.361 120.930 120.400 0.283 0.000 3.078 130 D HA 0.294 4.847 4.640 -0.145 0.000 0.363 130 D C -0.454 175.926 176.300 0.133 0.000 1.391 130 D CA -0.273 53.830 54.000 0.171 0.000 0.754 130 D CB 0.280 41.106 40.800 0.043 0.000 1.238 130 D HN 0.152 nan 8.370 nan 0.000 0.500 131 I N 2.214 122.796 120.570 0.021 0.000 2.517 131 I HA 0.151 4.234 4.170 -0.145 0.000 0.285 131 I C 0.482 176.415 176.117 -0.306 0.000 1.106 131 I CA 0.509 61.668 61.300 -0.234 0.000 1.402 131 I CB 0.249 38.147 38.000 -0.170 0.000 1.399 131 I HN 0.087 nan 8.210 nan 0.000 0.535 132 K N 5.259 125.416 120.400 -0.405 0.000 2.642 132 K HA 0.405 4.638 4.320 -0.145 0.000 0.290 132 K C -2.913 173.494 176.600 -0.322 0.000 1.006 132 K CA -1.415 54.471 56.287 -0.667 0.000 0.869 132 K CB 1.230 33.040 32.500 -1.150 0.000 1.499 132 K HN -0.080 nan 8.250 nan 0.000 0.403 133 P HA -0.131 nan 4.420 nan 0.000 0.222 133 P C 0.206 177.513 177.300 0.012 0.000 1.147 133 P CA 1.202 64.285 63.100 -0.027 0.000 0.790 133 P CB 0.156 31.911 31.700 0.092 0.000 0.780 134 E N -1.016 119.172 120.200 -0.021 0.000 2.268 134 E HA -0.096 4.167 4.350 -0.145 0.000 0.195 134 E C 1.344 177.885 176.600 -0.098 0.000 0.995 134 E CA 0.794 57.140 56.400 -0.090 0.000 0.836 134 E CB -0.542 29.048 29.700 -0.184 0.000 0.763 134 E HN 0.249 nan 8.360 nan 0.000 0.491 135 N N -0.335 118.291 118.700 -0.123 0.000 2.236 135 N HA 0.102 4.755 4.740 -0.145 0.000 0.196 135 N C -0.489 174.941 175.510 -0.133 0.000 1.114 135 N CA 0.165 53.145 53.050 -0.116 0.000 0.859 135 N CB 0.643 39.059 38.487 -0.119 0.000 0.982 135 N HN 0.125 nan 8.380 nan 0.000 0.493 136 L N 1.919 123.059 121.223 -0.138 0.000 2.262 136 L HA 0.429 4.682 4.340 -0.145 0.000 0.288 136 L C -0.156 176.639 176.870 -0.124 0.000 1.035 136 L CA -0.324 54.432 54.840 -0.140 0.000 0.820 136 L CB 1.030 42.992 42.059 -0.162 0.000 1.204 136 L HN -0.226 nan 8.230 nan 0.000 0.424 137 L N 4.139 125.307 121.223 -0.092 0.000 2.332 137 L HA 0.637 4.890 4.340 -0.145 0.000 0.269 137 L C -0.451 176.368 176.870 -0.084 0.000 1.016 137 L CA -0.846 53.944 54.840 -0.083 0.000 0.809 137 L CB 1.784 43.811 42.059 -0.054 0.000 1.280 137 L HN 0.439 nan 8.230 nan 0.000 0.447 138 L N 0.876 122.050 121.223 -0.082 0.000 2.362 138 L HA 0.378 4.631 4.340 -0.145 0.000 0.275 138 L C -0.515 176.326 176.870 -0.048 0.000 0.998 138 L CA -0.873 53.941 54.840 -0.043 0.000 0.820 138 L CB 1.855 43.894 42.059 -0.032 0.000 1.270 138 L HN 0.638 nan 8.230 nan 0.000 0.415 139 D N 1.712 122.104 120.400 -0.012 0.000 2.425 139 D HA -0.016 4.537 4.640 -0.145 0.000 0.274 139 D C 0.982 177.274 176.300 -0.012 0.000 1.242 139 D CA -0.359 53.623 54.000 -0.030 0.000 1.060 139 D CB 0.424 41.227 40.800 0.004 0.000 1.112 139 D HN 0.619 nan 8.370 nan 0.000 0.561 140 E N -0.043 120.156 120.200 -0.002 0.000 2.265 140 E HA -0.227 4.036 4.350 -0.145 0.000 0.196 140 E C 1.088 177.707 176.600 0.031 0.000 0.996 140 E CA 0.902 57.313 56.400 0.018 0.000 0.832 140 E CB -0.274 29.448 29.700 0.036 0.000 0.756 140 E HN 0.477 nan 8.360 nan 0.000 0.491 141 R N 0.613 121.134 120.500 0.036 0.000 2.427 141 R HA 0.067 4.320 4.340 -0.145 0.000 0.262 141 R C -0.417 175.919 176.300 0.059 0.000 0.943 141 R CA 0.280 56.403 56.100 0.039 0.000 1.081 141 R CB 0.228 30.547 30.300 0.031 0.000 1.166 141 R HN -0.024 nan 8.270 nan 0.000 0.534 142 D N 0.885 121.333 120.400 0.081 0.000 2.981 142 D HA -0.141 4.412 4.640 -0.145 0.000 0.223 142 D C -0.802 175.630 176.300 0.220 0.000 1.151 142 D CA 0.879 54.975 54.000 0.159 0.000 0.827 142 D CB -1.074 39.831 40.800 0.175 0.000 1.101 142 D HN 0.208 nan 8.370 nan 0.000 0.426 143 N N 0.579 119.360 118.700 0.135 0.000 2.514 143 N HA 0.305 4.958 4.740 -0.145 0.000 0.277 143 N C 0.333 175.923 175.510 0.135 0.000 1.126 143 N CA -0.350 52.781 53.050 0.136 0.000 0.978 143 N CB 1.161 39.693 38.487 0.075 0.000 1.106 143 N HN 0.326 nan 8.380 nan 0.000 0.461 144 L N 2.165 123.490 121.223 0.169 0.000 2.349 144 L HA 0.274 4.527 4.340 -0.145 0.000 0.275 144 L C -0.323 176.584 176.870 0.063 0.000 1.115 144 L CA -0.143 54.750 54.840 0.089 0.000 0.820 144 L CB 0.332 42.459 42.059 0.113 0.000 1.135 144 L HN 0.256 nan 8.230 nan 0.000 0.445 145 K N 6.746 127.161 120.400 0.025 0.000 2.443 145 K HA 0.430 4.663 4.320 -0.145 0.000 0.252 145 K C -1.057 175.558 176.600 0.024 0.000 0.933 145 K CA -0.639 55.677 56.287 0.047 0.000 0.792 145 K CB 2.382 34.911 32.500 0.048 0.000 1.185 145 K HN 0.581 nan 8.250 nan 0.000 0.425 146 I N 2.545 123.147 120.570 0.053 0.000 2.471 146 I HA -0.014 4.069 4.170 -0.145 0.000 0.286 146 I C 0.851 177.022 176.117 0.089 0.000 1.079 146 I CA 0.292 61.590 61.300 -0.003 0.000 1.398 146 I CB 0.765 38.770 38.000 0.009 0.000 1.403 146 I HN 0.623 nan 8.210 nan 0.000 0.530 147 S N 4.726 120.418 115.700 -0.013 0.000 2.638 147 S HA 0.455 4.838 4.470 -0.145 0.000 0.302 147 S C -0.556 174.017 174.600 -0.045 0.000 1.096 147 S CA -0.721 57.510 58.200 0.051 0.000 0.953 147 S CB 2.087 65.310 63.200 0.039 0.000 1.107 147 S HN 0.775 nan 8.310 nan 0.000 0.503 148 D N 0.013 120.411 120.400 -0.003 0.000 4.847 148 D HA -0.155 4.398 4.640 -0.145 0.000 0.237 148 D C -1.187 174.863 176.300 -0.416 0.000 1.164 148 D CA 0.381 54.327 54.000 -0.091 0.000 1.196 148 D CB -0.769 39.986 40.800 -0.076 0.000 0.717 148 D HN 0.583 nan 8.370 nan 0.000 0.348 149 F N 1.135 121.020 119.950 -0.107 0.000 2.750 149 F HA 0.312 4.752 4.527 -0.145 0.000 0.297 149 F C 2.093 177.785 175.800 -0.181 0.000 1.138 149 F CA 0.183 58.076 58.000 -0.179 0.000 1.346 149 F CB 0.836 39.770 39.000 -0.110 0.000 0.965 149 F HN 0.378 nan 8.300 nan 0.000 0.514 150 G N -0.008 108.730 108.800 -0.103 0.000 2.443 150 G HA2 -0.122 3.751 3.960 -0.145 0.000 0.219 150 G HA3 -0.122 3.751 3.960 -0.145 0.000 0.219 150 G C 1.395 176.234 174.900 -0.102 0.000 1.131 150 G CA 0.576 45.623 45.100 -0.089 0.000 0.775 150 G HN 0.392 nan 8.290 nan 0.000 0.547 151 L N 0.276 121.400 121.223 -0.165 0.000 2.693 151 L HA 0.398 4.651 4.340 -0.145 0.000 0.235 151 L C 1.534 178.338 176.870 -0.111 0.000 1.127 151 L CA -0.433 54.329 54.840 -0.130 0.000 0.914 151 L CB 0.178 42.154 42.059 -0.139 0.000 1.193 151 L HN 0.190 nan 8.230 nan 0.000 0.502 152 A N 0.050 122.799 122.820 -0.119 0.000 2.366 152 A HA 0.501 4.734 4.320 -0.145 0.000 0.249 152 A C 0.173 177.791 177.584 0.056 0.000 1.084 152 A CA 0.429 52.465 52.037 -0.001 0.000 0.794 152 A CB 0.767 19.869 19.000 0.170 0.000 1.034 152 A HN 0.113 nan 8.150 nan 0.000 0.491 153 T N -0.604 114.016 114.554 0.110 0.000 2.769 153 T HA 0.438 4.701 4.350 -0.145 0.000 0.306 153 T C -1.241 173.546 174.700 0.145 0.000 1.400 153 T CA -0.397 61.758 62.100 0.092 0.000 1.007 153 T CB 1.065 69.969 68.868 0.060 0.000 1.392 153 T HN 0.676 nan 8.240 nan 0.000 0.500 154 V N 4.395 124.358 119.914 0.081 0.000 2.488 154 V HA 0.338 4.370 4.120 -0.145 0.000 0.277 154 V C 0.661 176.815 176.094 0.100 0.000 1.046 154 V CA 0.102 62.437 62.300 0.059 0.000 0.986 154 V CB 0.434 32.250 31.823 -0.013 0.000 0.989 154 V HN 0.842 nan 8.190 nan 0.000 0.475 155 F N 3.138 123.106 119.950 0.031 0.000 2.728 155 F HA 0.533 4.973 4.527 -0.146 0.000 0.314 155 F C 0.620 176.437 175.800 0.028 0.000 1.094 155 F CA -0.427 57.580 58.000 0.012 0.000 1.217 155 F CB 0.302 39.303 39.000 0.002 0.000 1.056 155 F HN 0.324 nan 8.300 nan 0.000 0.577 156 R N 0.679 120.792 120.500 -0.645 0.000 2.533 156 R HA 0.406 4.659 4.340 -0.145 0.000 0.288 156 R C -2.511 173.691 176.300 -0.163 0.000 1.039 156 R CA -0.624 55.220 56.100 -0.426 0.000 0.909 156 R CB 1.926 31.834 30.300 -0.654 0.000 1.195 156 R HN 0.253 nan 8.270 nan 0.000 0.438 157 Y N 3.954 124.143 120.300 -0.186 0.000 2.441 157 Y HA 0.204 4.666 4.550 -0.147 0.000 0.334 157 Y C -0.528 175.318 175.900 -0.091 0.000 1.061 157 Y CA -0.682 57.340 58.100 -0.131 0.000 1.032 157 Y CB 1.568 39.967 38.460 -0.102 0.000 1.266 157 Y HN 0.839 nan 8.280 nan 0.000 0.441 158 N N 3.853 122.283 118.700 -0.450 0.000 2.721 158 N HA -0.297 4.356 4.740 -0.145 0.000 0.249 158 N C 0.011 175.447 175.510 -0.122 0.000 1.072 158 N CA 1.637 54.535 53.050 -0.252 0.000 0.710 158 N CB -1.196 37.224 38.487 -0.111 0.000 0.993 158 N HN 0.827 nan 8.380 nan 0.000 0.547 159 N N -1.676 116.946 118.700 -0.131 0.000 2.753 159 N HA -0.225 4.428 4.740 -0.145 0.000 0.251 159 N C -1.072 174.414 175.510 -0.039 0.000 1.097 159 N CA 1.163 54.165 53.050 -0.079 0.000 0.786 159 N CB -0.194 38.256 38.487 -0.062 0.000 1.137 159 N HN 0.332 nan 8.380 nan 0.000 0.566 160 R N 1.155 121.641 120.500 -0.024 0.000 2.437 160 R HA 0.294 4.547 4.340 -0.145 0.000 0.310 160 R C -0.392 175.917 176.300 0.015 0.000 0.955 160 R CA -0.493 55.611 56.100 0.008 0.000 0.851 160 R CB 1.246 31.559 30.300 0.022 0.000 1.161 160 R HN 0.387 nan 8.270 nan 0.000 0.446 161 E N 2.771 122.998 120.200 0.045 0.000 2.283 161 E HA 0.205 4.468 4.350 -0.145 0.000 0.278 161 E C -0.737 175.906 176.600 0.071 0.000 1.027 161 E CA -0.456 55.998 56.400 0.090 0.000 0.843 161 E CB 0.819 30.631 29.700 0.186 0.000 1.062 161 E HN 0.276 nan 8.360 nan 0.000 0.401 162 R N 3.430 123.976 120.500 0.078 0.000 2.445 162 R HA 0.388 4.641 4.340 -0.145 0.000 0.308 162 R C -0.589 175.709 176.300 -0.003 0.000 0.961 162 R CA -0.562 55.549 56.100 0.019 0.000 0.862 162 R CB 1.210 31.514 30.300 0.007 0.000 1.144 162 R HN 0.476 nan 8.270 nan 0.000 0.447 163 L N 3.752 124.910 121.223 -0.110 0.000 2.436 163 L HA 0.336 4.589 4.340 -0.145 0.000 0.265 163 L C 0.016 176.719 176.870 -0.279 0.000 1.168 163 L CA -0.398 54.300 54.840 -0.238 0.000 0.815 163 L CB 0.405 42.272 42.059 -0.321 0.000 1.109 163 L HN 0.356 nan 8.230 nan 0.000 0.462 164 L N 1.577 122.524 121.223 -0.459 0.000 2.375 164 L HA 0.340 4.593 4.340 -0.145 0.000 0.268 164 L C 0.256 176.546 176.870 -0.967 0.000 1.058 164 L CA -0.274 54.237 54.840 -0.549 0.000 0.803 164 L CB 1.296 43.111 42.059 -0.407 0.000 1.212 164 L HN 0.775 nan 8.230 nan 0.000 0.451 165 N N -1.537 116.822 118.700 -0.567 0.000 2.028 165 N HA 0.042 4.695 4.740 -0.145 0.000 0.230 165 N C -0.333 175.162 175.510 -0.024 0.000 1.354 165 N CA -0.393 52.426 53.050 -0.385 0.000 0.855 165 N CB 0.390 38.746 38.487 -0.219 0.000 1.111 165 N HN 0.305 nan 8.380 nan 0.000 0.480 166 K N 0.736 121.144 120.400 0.014 0.000 2.270 166 K HA 0.183 4.416 4.320 -0.145 0.000 0.276 166 K C -0.262 176.444 176.600 0.178 0.000 1.023 166 K CA -0.321 56.014 56.287 0.081 0.000 0.955 166 K CB 0.671 33.192 32.500 0.034 0.000 0.975 166 K HN 0.093 nan 8.250 nan 0.000 0.471 167 M N 2.776 122.440 119.600 0.108 0.000 2.194 167 M HA 0.087 4.480 4.480 -0.145 0.000 0.347 167 M C -0.114 176.215 176.300 0.048 0.000 1.439 167 M CA -0.117 55.226 55.300 0.072 0.000 1.131 167 M CB -0.212 32.405 32.600 0.029 0.000 1.733 167 M HN 0.639 nan 8.290 nan 0.000 0.467 168 C N 2.623 121.951 119.300 0.047 0.000 2.985 168 C HA 0.926 5.299 4.460 -0.145 0.000 0.314 168 C C 0.279 175.283 174.990 0.024 0.000 1.215 168 C CA 0.985 60.022 59.018 0.032 0.000 1.414 168 C CB 1.214 28.981 27.740 0.046 0.000 1.842 168 C HN 1.119 nan 8.230 nan 0.000 0.477 169 G N 3.168 111.981 108.800 0.022 0.000 2.306 169 G HA2 0.272 4.145 3.960 -0.145 0.000 0.262 169 G HA3 0.272 4.145 3.960 -0.145 0.000 0.262 169 G C -0.824 174.109 174.900 0.055 0.000 1.263 169 G CA 0.047 45.173 45.100 0.043 0.000 1.088 169 G HN 1.096 nan 8.290 nan 0.000 0.489 170 T N 1.350 115.970 114.554 0.111 0.000 2.937 170 T HA 0.516 4.779 4.350 -0.145 0.000 0.297 170 T C 1.735 176.553 174.700 0.196 0.000 0.991 170 T CA -0.216 61.977 62.100 0.155 0.000 0.990 170 T CB 1.582 70.573 68.868 0.205 0.000 0.991 170 T HN 0.646 nan 8.240 nan 0.000 0.440 171 L N 3.264 124.555 121.223 0.114 0.000 2.011 171 L HA -0.169 4.084 4.340 -0.145 0.000 0.225 171 L C -0.559 176.375 176.870 0.107 0.000 1.084 171 L CA 2.005 56.894 54.840 0.081 0.000 0.791 171 L CB -1.259 40.825 42.059 0.042 0.000 0.898 171 L HN 0.473 nan 8.230 nan 0.000 0.440 172 P HA -0.172 nan 4.420 nan 0.000 0.221 172 P C 0.787 177.990 177.300 -0.160 0.000 1.145 172 P CA 1.557 64.600 63.100 -0.095 0.000 0.795 172 P CB -0.050 31.439 31.700 -0.353 0.000 0.775 173 Y N -2.391 118.011 120.300 0.170 0.000 2.449 173 Y HA 0.178 4.642 4.550 -0.143 0.000 0.254 173 Y C 1.258 177.344 175.900 0.309 0.000 1.140 173 Y CA -0.323 57.913 58.100 0.226 0.000 1.272 173 Y CB -0.080 38.460 38.460 0.132 0.000 1.114 173 Y HN -0.270 nan 8.280 nan 0.000 0.525 174 V N 1.337 121.423 119.914 0.286 0.000 2.686 174 V HA 0.556 4.589 4.120 -0.145 0.000 0.295 174 V C 0.376 176.323 176.094 -0.245 0.000 1.055 174 V CA -0.893 61.445 62.300 0.063 0.000 1.050 174 V CB 0.717 32.522 31.823 -0.030 0.000 0.984 174 V HN 0.236 nan 8.190 nan 0.000 0.482 175 A N 8.322 130.825 122.820 -0.530 0.000 2.407 175 A HA 0.495 4.728 4.320 -0.145 0.000 0.248 175 A C -1.199 175.846 177.584 -0.899 0.000 1.082 175 A CA -0.914 50.408 52.037 -1.193 0.000 0.785 175 A CB 0.116 18.699 19.000 -0.695 0.000 1.020 175 A HN 0.766 nan 8.150 nan 0.000 0.489 176 P HA -0.203 nan 4.420 nan 0.000 0.218 176 P C 1.042 178.077 177.300 -0.443 0.000 1.149 176 P CA 1.501 64.212 63.100 -0.649 0.000 0.817 176 P CB 0.046 31.415 31.700 -0.551 0.000 0.785 177 E N 0.366 120.312 120.200 -0.422 0.000 2.204 177 E HA -0.156 4.107 4.350 -0.145 0.000 0.195 177 E C 1.952 178.297 176.600 -0.425 0.000 0.990 177 E CA 0.862 57.080 56.400 -0.302 0.000 0.821 177 E CB -1.244 28.343 29.700 -0.189 0.000 0.750 177 E HN 0.206 nan 8.360 nan 0.000 0.477 178 L N 0.717 121.544 121.223 -0.661 0.000 2.083 178 L HA -0.120 4.133 4.340 -0.145 0.000 0.209 178 L C 2.576 179.251 176.870 -0.326 0.000 1.083 178 L CA 1.283 55.669 54.840 -0.756 0.000 0.752 178 L CB -0.311 41.344 42.059 -0.673 0.000 0.899 178 L HN 0.126 nan 8.230 nan 0.000 0.433 179 L N -1.642 119.415 121.223 -0.276 0.000 2.341 179 L HA -0.068 4.185 4.340 -0.145 0.000 0.214 179 L C 2.022 178.821 176.870 -0.119 0.000 1.115 179 L CA 0.722 55.459 54.840 -0.173 0.000 0.820 179 L CB -0.288 41.657 42.059 -0.190 0.000 0.944 179 L HN 0.188 nan 8.230 nan 0.000 0.452 180 K N -0.786 119.539 120.400 -0.124 0.000 2.370 180 K HA 0.176 4.409 4.320 -0.145 0.000 0.194 180 K C 0.256 176.844 176.600 -0.021 0.000 1.070 180 K CA -0.058 56.188 56.287 -0.069 0.000 0.998 180 K CB 0.610 33.064 32.500 -0.076 0.000 0.911 180 K HN 0.026 nan 8.250 nan 0.000 0.533 181 R N 0.770 121.275 120.500 0.009 0.000 2.711 181 R HA 0.270 4.523 4.340 -0.145 0.000 0.284 181 R C 0.583 176.972 176.300 0.148 0.000 0.968 181 R CA -0.457 55.692 56.100 0.082 0.000 0.924 181 R CB 1.179 31.555 30.300 0.128 0.000 1.162 181 R HN 0.001 nan 8.270 nan 0.000 0.465 182 R N 0.770 121.323 120.500 0.088 0.000 2.090 182 R HA -0.015 4.238 4.340 -0.145 0.000 0.228 182 R C -0.307 176.003 176.300 0.017 0.000 1.110 182 R CA 1.411 57.545 56.100 0.058 0.000 0.973 182 R CB 0.543 30.846 30.300 0.006 0.000 0.869 182 R HN 0.578 nan 8.270 nan 0.000 0.440 183 E N -0.980 119.211 120.200 -0.016 0.000 2.343 183 E HA 0.343 4.606 4.350 -0.145 0.000 0.270 183 E C -1.467 175.048 176.600 -0.142 0.000 0.895 183 E CA -0.778 55.463 56.400 -0.264 0.000 0.767 183 E CB 2.027 31.587 29.700 -0.233 0.000 1.248 183 E HN 0.038 nan 8.360 nan 0.000 0.440 184 F N -2.090 117.793 119.950 -0.112 0.000 2.693 184 F HA 0.403 4.842 4.527 -0.146 0.000 0.309 184 F C -0.460 175.251 175.800 -0.148 0.000 1.129 184 F CA -1.245 56.691 58.000 -0.108 0.000 0.948 184 F CB 0.711 39.677 39.000 -0.057 0.000 1.315 184 F HN 0.295 nan 8.300 nan 0.000 0.447 185 H N 1.116 120.269 119.070 0.138 0.000 2.732 185 H HA 0.398 4.867 4.556 -0.145 0.000 0.351 185 H C 0.726 176.075 175.328 0.036 0.000 1.090 185 H CA 0.658 56.732 56.048 0.043 0.000 1.431 185 H CB 1.944 31.719 29.762 0.021 0.000 1.447 185 H HN 0.949 nan 8.280 nan 0.000 0.582 186 A N 3.759 126.564 122.820 -0.027 0.000 1.873 186 A HA -0.149 4.084 4.320 -0.145 0.000 0.215 186 A C 2.139 179.517 177.584 -0.343 0.000 1.186 186 A CA 1.381 53.286 52.037 -0.220 0.000 0.616 186 A CB -0.282 18.378 19.000 -0.566 0.000 0.823 186 A HN 0.819 nan 8.150 nan 0.000 0.442 187 E N -0.355 119.503 120.200 -0.570 0.000 2.058 187 E HA -0.162 4.101 4.350 -0.145 0.000 0.194 187 E C -0.649 175.906 176.600 -0.076 0.000 0.997 187 E CA 1.584 57.665 56.400 -0.532 0.000 0.801 187 E CB -0.947 28.423 29.700 -0.550 0.000 0.746 187 E HN 0.477 nan 8.360 nan 0.000 0.450 188 P HA -0.107 nan 4.420 nan 0.000 0.222 188 P C 1.260 178.661 177.300 0.168 0.000 1.147 188 P CA 0.809 63.979 63.100 0.117 0.000 0.790 188 P CB 0.138 31.907 31.700 0.115 0.000 0.780 189 V N 0.272 120.251 119.914 0.109 0.000 2.307 189 V HA -0.209 3.824 4.120 -0.145 0.000 0.245 189 V C 1.991 178.204 176.094 0.199 0.000 1.045 189 V CA 2.037 64.401 62.300 0.105 0.000 1.024 189 V CB -1.096 30.748 31.823 0.035 0.000 0.651 189 V HN 0.100 nan 8.190 nan 0.000 0.449 190 D N 0.040 120.553 120.400 0.189 0.000 2.144 190 D HA -0.115 4.438 4.640 -0.145 0.000 0.200 190 D C 2.194 178.638 176.300 0.240 0.000 0.978 190 D CA 1.105 55.241 54.000 0.228 0.000 0.833 190 D CB -0.200 40.787 40.800 0.312 0.000 0.961 190 D HN 0.292 nan 8.370 nan 0.000 0.470 191 V N 0.974 121.044 119.914 0.261 0.000 2.332 191 V HA -0.211 3.822 4.120 -0.145 0.000 0.248 191 V C 2.195 178.467 176.094 0.296 0.000 1.055 191 V CA 1.352 63.802 62.300 0.251 0.000 1.038 191 V CB -0.443 31.520 31.823 0.234 0.000 0.651 191 V HN 0.402 nan 8.190 nan 0.000 0.450 192 W N 1.078 122.467 121.300 0.149 0.000 2.335 192 W HA -0.207 4.365 4.660 -0.146 0.000 0.311 192 W C 2.541 179.163 176.519 0.173 0.000 1.213 192 W CA 2.147 59.588 57.345 0.161 0.000 1.274 192 W CB -0.560 28.984 29.460 0.140 0.000 1.148 192 W HN 0.342 nan 8.180 nan 0.000 0.498 193 S N 0.417 116.402 115.700 0.474 0.000 2.383 193 S HA -0.225 4.158 4.470 -0.145 0.000 0.229 193 S C 1.886 176.630 174.600 0.241 0.000 1.030 193 S CA 1.712 60.141 58.200 0.380 0.000 1.002 193 S CB -0.990 62.384 63.200 0.290 0.000 0.829 193 S HN 0.325 nan 8.310 nan 0.000 0.467 194 C N 1.485 120.908 119.300 0.205 0.000 2.425 194 C HA -0.000 4.373 4.460 -0.145 0.000 0.277 194 C C 2.912 178.070 174.990 0.280 0.000 1.280 194 C CA 0.488 59.642 59.018 0.226 0.000 1.744 194 C CB -1.771 26.091 27.740 0.203 0.000 1.989 194 C HN 0.740 nan 8.230 nan 0.000 0.491 195 G N 0.576 109.462 108.800 0.143 0.000 2.408 195 G HA2 -0.115 3.758 3.960 -0.145 0.000 0.217 195 G HA3 -0.115 3.758 3.960 -0.145 0.000 0.217 195 G C 1.396 176.202 174.900 -0.156 0.000 1.150 195 G CA 0.623 45.697 45.100 -0.043 0.000 0.776 195 G HN 0.400 nan 8.290 nan 0.000 0.542 196 I N 0.913 121.397 120.570 -0.142 0.000 2.252 196 I HA -0.080 4.003 4.170 -0.145 0.000 0.245 196 I C 2.925 179.019 176.117 -0.038 0.000 1.102 196 I CA 0.624 61.818 61.300 -0.177 0.000 1.385 196 I CB -1.063 36.877 38.000 -0.099 0.000 1.064 196 I HN 0.021 nan 8.210 nan 0.000 0.414 197 V N 1.058 121.051 119.914 0.133 0.000 2.332 197 V HA -0.267 3.766 4.120 -0.145 0.000 0.248 197 V C 2.581 178.705 176.094 0.050 0.000 1.055 197 V CA 1.552 63.934 62.300 0.137 0.000 1.038 197 V CB -0.668 31.239 31.823 0.140 0.000 0.651 197 V HN 0.320 nan 8.190 nan 0.000 0.450 198 L N -0.038 121.210 121.223 0.041 0.000 2.046 198 L HA -0.147 4.106 4.340 -0.145 0.000 0.208 198 L C 2.451 179.207 176.870 -0.191 0.000 1.077 198 L CA 2.491 57.281 54.840 -0.083 0.000 0.747 198 L CB -1.026 40.860 42.059 -0.289 0.000 0.896 198 L HN 0.358 nan 8.230 nan 0.000 0.432 199 T N -0.004 114.411 114.554 -0.233 0.000 2.684 199 T HA -0.203 4.060 4.350 -0.145 0.000 0.267 199 T C 1.925 176.442 174.700 -0.306 0.000 1.036 199 T CA 1.536 63.445 62.100 -0.318 0.000 1.148 199 T CB -0.652 67.956 68.868 -0.434 0.000 0.863 199 T HN 0.543 nan 8.240 nan 0.000 0.436 200 A N 1.558 124.231 122.820 -0.245 0.000 1.883 200 A HA -0.095 4.138 4.320 -0.145 0.000 0.217 200 A C 2.373 179.857 177.584 -0.166 0.000 1.186 200 A CA 1.708 53.619 52.037 -0.210 0.000 0.624 200 A CB -0.739 18.188 19.000 -0.123 0.000 0.822 200 A HN 0.468 nan 8.150 nan 0.000 0.444 201 M N -0.915 118.621 119.600 -0.107 0.000 2.213 201 M HA -0.069 4.324 4.480 -0.145 0.000 0.263 201 M C 1.766 178.017 176.300 -0.083 0.000 1.062 201 M CA 1.258 56.524 55.300 -0.057 0.000 1.105 201 M CB -0.365 32.257 32.600 0.037 0.000 1.385 201 M HN 0.359 nan 8.290 nan 0.000 0.417 202 L N -1.359 119.779 121.223 -0.143 0.000 2.477 202 L HA 0.106 4.359 4.340 -0.145 0.000 0.220 202 L C 2.051 178.814 176.870 -0.177 0.000 1.106 202 L CA 0.193 54.938 54.840 -0.159 0.000 0.851 202 L CB -0.192 41.730 42.059 -0.227 0.000 0.994 202 L HN 0.210 nan 8.230 nan 0.000 0.462 203 A N -1.205 121.485 122.820 -0.218 0.000 2.340 203 A HA 0.443 4.676 4.320 -0.145 0.000 0.213 203 A C 1.538 178.988 177.584 -0.223 0.000 1.299 203 A CA 0.571 52.462 52.037 -0.242 0.000 0.994 203 A CB 0.380 19.170 19.000 -0.351 0.000 1.132 203 A HN 0.306 nan 8.150 nan 0.000 0.519 204 G N -0.164 108.509 108.800 -0.213 0.000 2.198 204 G HA2 -0.230 3.643 3.960 -0.145 0.000 0.260 204 G HA3 -0.230 3.643 3.960 -0.145 0.000 0.260 204 G C -0.130 174.635 174.900 -0.224 0.000 1.025 204 G CA 0.898 45.877 45.100 -0.202 0.000 0.769 204 G HN 0.989 nan 8.290 nan 0.000 0.507 205 E N -0.972 119.064 120.200 -0.274 0.000 2.352 205 E HA 0.559 4.822 4.350 -0.145 0.000 0.280 205 E C -0.425 175.945 176.600 -0.385 0.000 0.930 205 E CA -1.036 55.185 56.400 -0.298 0.000 0.765 205 E CB 1.117 30.629 29.700 -0.313 0.000 1.219 205 E HN 0.186 nan 8.360 nan 0.000 0.434 206 L N 5.223 126.224 121.223 -0.370 0.000 2.312 206 L HA 0.385 4.638 4.340 -0.145 0.000 0.281 206 L C -1.356 175.167 176.870 -0.578 0.000 1.070 206 L CA -1.638 52.908 54.840 -0.490 0.000 0.805 206 L CB 1.192 42.997 42.059 -0.424 0.000 1.174 206 L HN 0.600 nan 8.230 nan 0.000 0.434 207 P HA -0.075 nan 4.420 nan 0.000 0.219 207 P C -0.808 176.249 177.300 -0.405 0.000 1.150 207 P CA 1.097 63.664 63.100 -0.888 0.000 0.814 207 P CB 0.156 30.978 31.700 -1.463 0.000 0.787 208 W N -2.462 118.793 121.300 -0.075 0.000 3.137 208 W HA 0.433 5.006 4.660 -0.145 0.000 0.324 208 W C 0.044 176.530 176.519 -0.056 0.000 1.253 208 W CA -0.839 56.498 57.345 -0.012 0.000 1.183 208 W CB -0.427 29.089 29.460 0.093 0.000 1.424 208 W HN -0.434 nan 8.180 nan 0.000 0.566 209 D N 0.538 121.078 120.400 0.233 0.000 2.219 209 D HA -0.079 4.474 4.640 -0.145 0.000 0.205 209 D C 0.333 176.726 176.300 0.156 0.000 0.970 209 D CA 1.631 55.704 54.000 0.122 0.000 0.851 209 D CB 0.335 41.182 40.800 0.079 0.000 0.943 209 D HN 0.541 nan 8.370 nan 0.000 0.488 210 Q N -1.625 118.308 119.800 0.222 0.000 2.594 210 Q HA 0.316 4.569 4.340 -0.145 0.000 0.278 210 Q C -3.047 172.823 176.000 -0.216 0.000 0.961 210 Q CA -1.539 54.314 55.803 0.085 0.000 0.844 210 Q CB 1.971 30.692 28.738 -0.029 0.000 1.475 210 Q HN -0.223 nan 8.270 nan 0.000 0.389 211 P HA 0.151 nan 4.420 nan 0.000 0.225 211 P C -0.949 175.602 177.300 -1.249 0.000 1.813 211 P CA 0.067 62.343 63.100 -1.373 0.000 1.013 211 P CB 0.169 31.291 31.700 -0.963 0.000 1.961 212 S N 0.777 116.001 115.700 -0.794 0.000 2.542 212 S HA 0.228 4.611 4.470 -0.145 0.000 0.293 212 S C 0.707 175.279 174.600 -0.047 0.000 1.089 212 S CA -0.460 57.540 58.200 -0.334 0.000 0.961 212 S CB 1.620 64.710 63.200 -0.183 0.000 1.062 212 S HN 0.082 nan 8.310 nan 0.000 0.483 213 D N 1.778 122.222 120.400 0.074 0.000 2.309 213 D HA -0.082 4.471 4.640 -0.145 0.000 0.212 213 D C 1.882 178.226 176.300 0.073 0.000 0.968 213 D CA 1.217 55.293 54.000 0.127 0.000 0.882 213 D CB -0.150 40.694 40.800 0.074 0.000 0.918 213 D HN 0.557 nan 8.370 nan 0.000 0.503 214 S N -1.177 114.543 115.700 0.033 0.000 2.481 214 S HA -0.064 4.319 4.470 -0.145 0.000 0.231 214 S C 1.097 175.725 174.600 0.048 0.000 0.996 214 S CA -0.091 58.126 58.200 0.028 0.000 0.942 214 S CB -0.316 62.888 63.200 0.007 0.000 0.768 214 S HN 0.119 nan 8.310 nan 0.000 0.520 215 C N 2.902 122.242 119.300 0.066 0.000 2.281 215 C HA 0.440 4.813 4.460 -0.145 0.000 0.336 215 C C 1.753 176.833 174.990 0.149 0.000 1.217 215 C CA -0.620 58.463 59.018 0.108 0.000 1.730 215 C CB 0.370 28.185 27.740 0.126 0.000 2.338 215 C HN 0.570 nan 8.230 nan 0.000 0.521 216 Q N 2.363 122.240 119.800 0.128 0.000 2.152 216 Q HA -0.195 4.058 4.340 -0.145 0.000 0.206 216 Q C 1.690 177.799 176.000 0.183 0.000 0.985 216 Q CA 2.075 57.954 55.803 0.127 0.000 0.863 216 Q CB 0.016 28.814 28.738 0.100 0.000 0.904 216 Q HN 0.804 nan 8.270 nan 0.000 0.422 217 E N -1.245 119.102 120.200 0.246 0.000 2.110 217 E HA -0.184 4.079 4.350 -0.145 0.000 0.193 217 E C 1.546 178.462 176.600 0.526 0.000 0.988 217 E CA 1.314 57.937 56.400 0.372 0.000 0.804 217 E CB -0.419 29.517 29.700 0.393 0.000 0.745 217 E HN 0.487 nan 8.360 nan 0.000 0.458 218 Y N 1.007 121.450 120.300 0.239 0.000 2.200 218 Y HA -0.171 4.292 4.550 -0.145 0.000 0.290 218 Y C 2.240 178.161 175.900 0.035 0.000 1.137 218 Y CA 1.494 59.539 58.100 -0.091 0.000 1.163 218 Y CB -0.308 37.871 38.460 -0.468 0.000 0.988 218 Y HN -0.064 nan 8.280 nan 0.000 0.518 219 S N 0.269 115.986 115.700 0.029 0.000 2.382 219 S HA -0.193 4.190 4.470 -0.145 0.000 0.228 219 S C 1.538 176.120 174.600 -0.030 0.000 1.027 219 S CA 1.430 59.595 58.200 -0.057 0.000 0.991 219 S CB -0.407 62.805 63.200 0.020 0.000 0.823 219 S HN 0.520 nan 8.310 nan 0.000 0.469 220 D N 0.507 120.958 120.400 0.085 0.000 2.123 220 D HA -0.120 4.433 4.640 -0.145 0.000 0.196 220 D C 1.447 177.801 176.300 0.091 0.000 0.992 220 D CA 0.725 54.783 54.000 0.096 0.000 0.833 220 D CB -0.327 40.572 40.800 0.165 0.000 0.954 220 D HN 0.570 nan 8.370 nan 0.000 0.455 221 W N 1.938 123.228 121.300 -0.017 0.000 2.358 221 W HA -0.161 4.413 4.660 -0.144 0.000 0.303 221 W C 1.533 177.903 176.519 -0.249 0.000 1.208 221 W CA 0.892 58.146 57.345 -0.150 0.000 1.274 221 W CB 0.008 29.500 29.460 0.054 0.000 1.138 221 W HN -0.048 nan 8.180 nan 0.000 0.515 222 K N 0.421 120.610 120.400 -0.353 0.000 2.209 222 K HA -0.163 4.070 4.320 -0.145 0.000 0.204 222 K C 1.401 177.797 176.600 -0.341 0.000 1.048 222 K CA 1.387 57.403 56.287 -0.452 0.000 0.940 222 K CB -0.264 31.997 32.500 -0.398 0.000 0.729 222 K HN 0.301 nan 8.250 nan 0.000 0.451 223 E N 0.657 120.713 120.200 -0.240 0.000 2.465 223 E HA 0.019 4.282 4.350 -0.145 0.000 0.191 223 E C -0.524 175.966 176.600 -0.184 0.000 1.053 223 E CA -0.063 56.238 56.400 -0.166 0.000 0.869 223 E CB 0.233 29.884 29.700 -0.083 0.000 0.977 223 E HN 0.108 nan 8.360 nan 0.000 0.483 224 K N 0.660 120.874 120.400 -0.309 0.000 3.129 224 K HA -0.210 4.023 4.320 -0.145 0.000 0.273 224 K C -0.613 175.881 176.600 -0.176 0.000 1.123 224 K CA 0.605 56.707 56.287 -0.307 0.000 0.800 224 K CB -1.494 30.849 32.500 -0.261 0.000 1.238 224 K HN 0.151 nan 8.250 nan 0.000 0.492 225 K N 1.521 121.806 120.400 -0.191 0.000 2.480 225 K HA 0.019 4.252 4.320 -0.145 0.000 0.241 225 K C 1.281 177.638 176.600 -0.406 0.000 1.261 225 K CA 0.494 56.536 56.287 -0.409 0.000 1.193 225 K CB -0.092 32.155 32.500 -0.421 0.000 1.598 225 K HN 0.288 nan 8.250 nan 0.000 0.278 226 T N -2.556 111.910 114.554 -0.147 0.000 3.215 226 T HA -0.086 4.177 4.350 -0.145 0.000 0.254 226 T C 1.315 176.107 174.700 0.152 0.000 1.149 226 T CA 0.152 62.312 62.100 0.099 0.000 1.042 226 T CB -0.469 68.489 68.868 0.150 0.000 0.966 226 T HN 0.517 nan 8.240 nan 0.000 0.534 227 Y N 0.258 120.662 120.300 0.172 0.000 2.490 227 Y HA 0.578 5.041 4.550 -0.145 0.000 0.281 227 Y C 0.492 176.467 175.900 0.126 0.000 1.174 227 Y CA -1.312 56.862 58.100 0.122 0.000 1.295 227 Y CB -0.609 37.898 38.460 0.078 0.000 1.062 227 Y HN 0.150 nan 8.280 nan 0.000 0.522 228 L N 1.025 122.225 121.223 -0.038 0.000 2.387 228 L HA 0.332 4.585 4.340 -0.145 0.000 0.266 228 L C -0.060 176.826 176.870 0.027 0.000 1.059 228 L CA -1.085 53.772 54.840 0.029 0.000 0.801 228 L CB 0.574 42.619 42.059 -0.024 0.000 1.223 228 L HN 0.058 nan 8.230 nan 0.000 0.456 229 N N 1.807 120.468 118.700 -0.065 0.000 2.482 229 N HA 0.149 4.802 4.740 -0.145 0.000 0.260 229 N C -1.713 173.523 175.510 -0.457 0.000 1.236 229 N CA -1.346 51.571 53.050 -0.221 0.000 0.938 229 N CB 0.755 39.134 38.487 -0.180 0.000 1.128 229 N HN 0.381 nan 8.380 nan 0.000 0.448 230 P HA 0.031 nan 4.420 nan 0.000 0.240 230 P C 0.685 177.618 177.300 -0.610 0.000 1.190 230 P CA 0.617 63.267 63.100 -0.751 0.000 0.781 230 P CB 0.080 31.211 31.700 -0.950 0.000 0.931 231 W N 1.987 123.213 121.300 -0.123 0.000 2.342 231 W HA -0.098 4.475 4.660 -0.145 0.000 0.297 231 W C 2.489 178.976 176.519 -0.053 0.000 1.213 231 W CA 0.922 58.216 57.345 -0.085 0.000 1.251 231 W CB -1.125 28.346 29.460 0.019 0.000 1.136 231 W HN -0.025 nan 8.180 nan 0.000 0.526 232 K N 1.534 122.001 120.400 0.111 0.000 2.211 232 K HA -0.184 4.049 4.320 -0.145 0.000 0.204 232 K C 1.596 178.207 176.600 0.020 0.000 1.047 232 K CA 1.467 57.803 56.287 0.082 0.000 0.935 232 K CB -0.169 32.372 32.500 0.067 0.000 0.728 232 K HN 0.078 nan 8.250 nan 0.000 0.452 233 K N 0.079 120.453 120.400 -0.044 0.000 2.418 233 K HA 0.106 4.339 4.320 -0.145 0.000 0.195 233 K C 0.087 176.645 176.600 -0.071 0.000 1.035 233 K CA 0.252 56.497 56.287 -0.070 0.000 1.003 233 K CB 0.257 32.683 32.500 -0.124 0.000 0.793 233 K HN 0.184 nan 8.250 nan 0.000 0.494 234 I N 1.556 122.092 120.570 -0.056 0.000 2.359 234 I HA 0.055 4.138 4.170 -0.145 0.000 0.294 234 I C 0.014 176.098 176.117 -0.055 0.000 0.987 234 I CA -0.946 60.303 61.300 -0.084 0.000 1.225 234 I CB 1.300 39.244 38.000 -0.093 0.000 1.366 234 I HN -0.011 nan 8.210 nan 0.000 0.466 235 D N 3.341 123.689 120.400 -0.086 0.000 2.400 235 D HA -0.050 4.503 4.640 -0.145 0.000 0.238 235 D C 1.408 177.677 176.300 -0.051 0.000 1.157 235 D CA 0.348 54.318 54.000 -0.050 0.000 0.889 235 D CB 1.089 41.868 40.800 -0.035 0.000 1.199 235 D HN 0.606 nan 8.370 nan 0.000 0.436 236 S N 2.347 118.049 115.700 0.003 0.000 2.387 236 S HA -0.286 4.097 4.470 -0.145 0.000 0.230 236 S C 1.990 176.599 174.600 0.014 0.000 1.035 236 S CA 1.115 59.331 58.200 0.026 0.000 1.014 236 S CB -0.713 62.514 63.200 0.044 0.000 0.836 236 S HN 0.563 nan 8.310 nan 0.000 0.466 237 A N 3.437 126.265 122.820 0.014 0.000 1.845 237 A HA 0.067 4.300 4.320 -0.145 0.000 0.215 237 A C 0.526 178.049 177.584 -0.102 0.000 1.195 237 A CA 1.459 53.534 52.037 0.064 0.000 0.616 237 A CB -1.693 17.451 19.000 0.240 0.000 0.832 237 A HN 0.616 nan 8.150 nan 0.000 0.443 238 P HA -0.101 nan 4.420 nan 0.000 0.219 238 P C 1.590 178.627 177.300 -0.438 0.000 1.150 238 P CA 0.810 63.323 63.100 -0.978 0.000 0.814 238 P CB -0.132 30.595 31.700 -1.621 0.000 0.787 239 L N 0.383 121.465 121.223 -0.234 0.000 2.083 239 L HA -0.043 4.210 4.340 -0.145 0.000 0.209 239 L C 2.471 179.370 176.870 0.048 0.000 1.083 239 L CA 1.802 56.599 54.840 -0.071 0.000 0.752 239 L CB -1.540 40.538 42.059 0.031 0.000 0.899 239 L HN -0.099 nan 8.230 nan 0.000 0.433 240 A N -0.817 122.054 122.820 0.085 0.000 1.933 240 A HA -0.194 4.039 4.320 -0.145 0.000 0.218 240 A C 2.206 179.869 177.584 0.132 0.000 1.175 240 A CA 1.833 53.963 52.037 0.154 0.000 0.628 240 A CB -0.889 18.174 19.000 0.106 0.000 0.814 240 A HN 0.473 nan 8.150 nan 0.000 0.444 241 L N -0.297 120.965 121.223 0.066 0.000 2.056 241 L HA -0.038 4.215 4.340 -0.145 0.000 0.207 241 L C 2.194 179.087 176.870 0.039 0.000 1.078 241 L CA 1.591 56.478 54.840 0.080 0.000 0.749 241 L CB -0.544 41.569 42.059 0.091 0.000 0.901 241 L HN 0.378 nan 8.230 nan 0.000 0.433 242 L N -1.076 120.117 121.223 -0.051 0.000 2.131 242 L HA -0.227 4.026 4.340 -0.145 0.000 0.210 242 L C 2.596 179.515 176.870 0.083 0.000 1.092 242 L CA 0.930 55.719 54.840 -0.085 0.000 0.759 242 L CB -0.927 41.012 42.059 -0.201 0.000 0.903 242 L HN 0.411 nan 8.230 nan 0.000 0.435 243 H N 0.492 119.665 119.070 0.172 0.000 2.456 243 H HA -0.111 4.358 4.556 -0.145 0.000 0.296 243 H C 2.026 177.404 175.328 0.084 0.000 1.079 243 H CA 1.212 57.332 56.048 0.120 0.000 1.322 243 H CB 0.234 29.962 29.762 -0.056 0.000 1.388 243 H HN 0.388 nan 8.280 nan 0.000 0.538 244 K N -0.306 120.207 120.400 0.189 0.000 2.284 244 K HA 0.088 4.321 4.320 -0.145 0.000 0.198 244 K C 2.139 178.827 176.600 0.148 0.000 1.048 244 K CA 0.259 56.633 56.287 0.144 0.000 0.987 244 K CB 0.655 33.229 32.500 0.123 0.000 0.800 244 K HN 0.151 nan 8.250 nan 0.000 0.486 245 I N 1.085 121.730 120.570 0.125 0.000 2.339 245 I HA -0.140 3.943 4.170 -0.145 0.000 0.245 245 I C 1.028 177.184 176.117 0.064 0.000 1.096 245 I CA 0.835 62.197 61.300 0.102 0.000 1.408 245 I CB 0.094 38.124 38.000 0.050 0.000 1.092 245 I HN 0.004 nan 8.210 nan 0.000 0.423 246 L N 2.426 123.629 121.223 -0.034 0.000 2.727 246 L HA 0.176 4.429 4.340 -0.145 0.000 0.237 246 L C -0.579 176.526 176.870 0.392 0.000 1.370 246 L CA -0.282 54.424 54.840 -0.222 0.000 1.248 246 L CB -0.411 41.391 42.059 -0.430 0.000 1.556 246 L HN -0.034 nan 8.230 nan 0.000 0.420 247 V N 0.534 120.726 119.914 0.463 0.000 2.394 247 V HA 0.055 4.088 4.120 -0.145 0.000 0.282 247 V C 1.299 177.714 176.094 0.536 0.000 1.031 247 V CA -0.327 62.221 62.300 0.412 0.000 0.881 247 V CB 1.891 33.863 31.823 0.248 0.000 0.982 247 V HN 0.535 nan 8.190 nan 0.000 0.451 248 E N 4.307 124.752 120.200 0.408 0.000 2.058 248 E HA -0.219 4.044 4.350 -0.145 0.000 0.194 248 E C 1.159 177.844 176.600 0.142 0.000 0.997 248 E CA 1.051 57.619 56.400 0.280 0.000 0.801 248 E CB 0.077 29.892 29.700 0.192 0.000 0.746 248 E HN 0.724 nan 8.360 nan 0.000 0.450 249 N N 1.034 119.809 118.700 0.126 0.000 2.416 249 N HA -0.003 4.650 4.740 -0.145 0.000 0.265 249 N C -1.882 173.695 175.510 0.111 0.000 1.195 249 N CA -1.618 51.486 53.050 0.088 0.000 0.943 249 N CB 1.260 39.788 38.487 0.069 0.000 1.115 249 N HN 0.024 nan 8.380 nan 0.000 0.481 250 P HA -0.072 nan 4.420 nan 0.000 0.222 250 P C 0.659 178.016 177.300 0.094 0.000 1.147 250 P CA 0.886 64.055 63.100 0.115 0.000 0.790 250 P CB 0.348 32.112 31.700 0.106 0.000 0.780 251 S N -0.290 115.455 115.700 0.076 0.000 2.461 251 S HA 0.092 4.475 4.470 -0.145 0.000 0.228 251 S C 1.965 176.593 174.600 0.046 0.000 1.005 251 S CA 0.920 59.147 58.200 0.045 0.000 0.942 251 S CB -0.390 62.836 63.200 0.044 0.000 0.776 251 S HN 0.213 nan 8.310 nan 0.000 0.514 252 A N 0.922 123.781 122.820 0.066 0.000 2.267 252 A HA 0.266 4.499 4.320 -0.145 0.000 0.213 252 A C 1.021 178.658 177.584 0.088 0.000 1.192 252 A CA -0.233 51.842 52.037 0.065 0.000 0.851 252 A CB -0.020 19.017 19.000 0.060 0.000 0.881 252 A HN 0.329 nan 8.150 nan 0.000 0.494 253 R N 0.371 120.942 120.500 0.117 0.000 2.643 253 R HA 0.330 4.583 4.340 -0.145 0.000 0.270 253 R C -0.087 176.286 176.300 0.122 0.000 1.061 253 R CA -0.327 55.865 56.100 0.154 0.000 1.107 253 R CB 0.247 30.675 30.300 0.213 0.000 0.999 253 R HN 0.412 nan 8.270 nan 0.000 0.460 254 I N 3.234 123.881 120.570 0.128 0.000 2.752 254 I HA -0.053 4.030 4.170 -0.145 0.000 0.287 254 I C 0.378 176.560 176.117 0.107 0.000 1.188 254 I CA 0.540 61.904 61.300 0.107 0.000 1.427 254 I CB 0.812 38.881 38.000 0.115 0.000 1.365 254 I HN 0.819 nan 8.210 nan 0.000 0.585 255 T N 4.151 118.753 114.554 0.081 0.000 2.912 255 T HA 0.384 4.647 4.350 -0.145 0.000 0.280 255 T C 1.356 176.097 174.700 0.070 0.000 0.989 255 T CA -0.716 61.430 62.100 0.077 0.000 0.995 255 T CB 1.386 70.286 68.868 0.054 0.000 1.077 255 T HN 0.528 nan 8.240 nan 0.000 0.531 256 I N 0.804 121.418 120.570 0.074 0.000 2.163 256 I HA -0.055 4.028 4.170 -0.145 0.000 0.243 256 I C -0.715 175.394 176.117 -0.015 0.000 1.085 256 I CA 0.980 62.301 61.300 0.035 0.000 1.347 256 I CB -1.421 36.606 38.000 0.045 0.000 1.044 256 I HN 0.505 nan 8.210 nan 0.000 0.408 257 P HA -0.153 nan 4.420 nan 0.000 0.218 257 P C 0.960 178.244 177.300 -0.026 0.000 1.148 257 P CA 1.484 64.578 63.100 -0.011 0.000 0.822 257 P CB -0.018 31.690 31.700 0.014 0.000 0.784 258 D N -1.327 119.070 120.400 -0.004 0.000 2.213 258 D HA 0.003 4.556 4.640 -0.145 0.000 0.205 258 D C 1.973 178.268 176.300 -0.009 0.000 0.961 258 D CA 0.608 54.612 54.000 0.006 0.000 0.853 258 D CB -0.456 40.363 40.800 0.032 0.000 0.967 258 D HN 0.177 nan 8.370 nan 0.000 0.496 259 I N 0.931 121.488 120.570 -0.022 0.000 2.286 259 I HA -0.246 3.837 4.170 -0.145 0.000 0.248 259 I C 2.026 177.954 176.117 -0.314 0.000 1.115 259 I CA 1.131 62.408 61.300 -0.037 0.000 1.392 259 I CB -0.055 37.968 38.000 0.037 0.000 1.065 259 I HN -0.102 nan 8.210 nan 0.000 0.418 260 K N 0.685 120.830 120.400 -0.424 0.000 2.442 260 K HA -0.115 4.118 4.320 -0.145 0.000 0.198 260 K C 1.470 177.954 176.600 -0.192 0.000 1.042 260 K CA 0.837 56.768 56.287 -0.594 0.000 0.958 260 K CB 0.041 32.356 32.500 -0.308 0.000 0.766 260 K HN 0.338 nan 8.250 nan 0.000 0.474 261 K N 0.646 121.001 120.400 -0.075 0.000 2.358 261 K HA 0.016 4.249 4.320 -0.145 0.000 0.197 261 K C -0.110 176.539 176.600 0.081 0.000 1.025 261 K CA -0.129 56.172 56.287 0.024 0.000 1.104 261 K CB 0.321 32.834 32.500 0.022 0.000 0.855 261 K HN 0.117 nan 8.250 nan 0.000 0.531 262 D N 1.120 121.587 120.400 0.111 0.000 2.399 262 D HA -0.041 4.512 4.640 -0.145 0.000 0.241 262 D C 1.239 177.679 176.300 0.232 0.000 1.133 262 D CA -0.007 54.106 54.000 0.188 0.000 0.890 262 D CB 1.001 41.955 40.800 0.257 0.000 1.201 262 D HN -0.046 nan 8.370 nan 0.000 0.432 263 R N 2.713 123.336 120.500 0.206 0.000 2.080 263 R HA -0.171 4.082 4.340 -0.145 0.000 0.236 263 R C 1.765 178.207 176.300 0.238 0.000 1.137 263 R CA 1.552 57.766 56.100 0.189 0.000 0.943 263 R CB -0.444 29.951 30.300 0.159 0.000 0.846 263 R HN 0.791 nan 8.270 nan 0.000 0.431 264 W N 0.388 121.761 121.300 0.121 0.000 2.358 264 W HA -0.240 4.332 4.660 -0.146 0.000 0.303 264 W C 1.864 178.482 176.519 0.164 0.000 1.208 264 W CA 1.599 59.005 57.345 0.102 0.000 1.274 264 W CB -0.660 28.833 29.460 0.055 0.000 1.138 264 W HN 0.201 nan 8.180 nan 0.000 0.515 265 Y N 1.399 121.773 120.300 0.122 0.000 2.241 265 Y HA -0.266 4.197 4.550 -0.146 0.000 0.286 265 Y C 1.846 177.753 175.900 0.012 0.000 1.166 265 Y CA 2.345 60.476 58.100 0.053 0.000 1.203 265 Y CB -0.508 38.107 38.460 0.258 0.000 0.977 265 Y HN -0.059 nan 8.280 nan 0.000 0.529 266 N N 0.386 119.175 118.700 0.148 0.000 2.230 266 N HA 0.002 4.655 4.740 -0.145 0.000 0.202 266 N C -0.242 175.248 175.510 -0.033 0.000 1.119 266 N CA 0.099 53.186 53.050 0.063 0.000 0.851 266 N CB 0.171 38.729 38.487 0.118 0.000 0.990 266 N HN 0.258 nan 8.380 nan 0.000 0.497 267 K N 2.470 122.799 120.400 -0.118 0.000 2.297 267 K HA 0.219 4.452 4.320 -0.145 0.000 0.286 267 K C -2.590 173.928 176.600 -0.136 0.000 1.053 267 K CA -1.418 54.807 56.287 -0.105 0.000 0.940 267 K CB 0.821 33.266 32.500 -0.092 0.000 1.019 267 K HN -0.190 nan 8.250 nan 0.000 0.475 268 P HA 0.128 nan 4.420 nan 0.000 0.276 268 P C -1.088 176.171 177.300 -0.068 0.000 1.235 268 P CA 0.020 63.079 63.100 -0.069 0.000 0.772 268 P CB 0.598 32.276 31.700 -0.038 0.000 0.871 269 L N 3.178 124.350 121.223 -0.085 0.000 2.388 269 L HA 0.664 4.917 4.340 -0.145 0.000 0.264 269 L C 0.043 176.880 176.870 -0.055 0.000 0.998 269 L CA -0.768 54.034 54.840 -0.064 0.000 0.817 269 L CB 2.572 44.578 42.059 -0.088 0.000 1.338 269 L HN 0.252 nan 8.230 nan 0.000 0.414 270 K N 1.814 122.193 120.400 -0.035 0.000 2.561 270 K HA 0.354 4.587 4.320 -0.145 0.000 0.254 270 K C -1.407 175.179 176.600 -0.024 0.000 0.942 270 K CA -0.793 55.473 56.287 -0.034 0.000 0.818 270 K CB 2.008 34.491 32.500 -0.029 0.000 1.306 270 K HN 0.424 nan 8.250 nan 0.000 0.435 271 K N 1.672 122.055 120.400 -0.028 0.000 2.412 271 K HA 0.394 4.627 4.320 -0.145 0.000 0.281 271 K C 0.054 176.646 176.600 -0.014 0.000 1.027 271 K CA 0.075 56.350 56.287 -0.020 0.000 0.989 271 K CB 1.156 33.641 32.500 -0.025 0.000 0.935 271 K HN 0.789 nan 8.250 nan 0.000 0.475 272 G N 0.000 108.795 108.800 -0.009 0.000 5.446 272 G HA2 0.000 3.873 3.960 -0.145 0.000 0.244 272 G HA3 0.000 3.873 3.960 -0.145 0.000 0.244 272 G CA 0.000 nan 45.100 nan 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925