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 1fay_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSLQE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 T N 0.787 115.347 114.554 0.010 0.000 3.032 2 T HA 0.421 4.769 4.350 -0.003 0.000 0.312 2 T C -1.722 172.999 174.700 0.034 0.000 1.078 2 T CA -0.605 61.499 62.100 0.007 0.000 1.028 2 T CB 1.829 70.689 68.868 -0.014 0.000 1.091 2 T HN 0.077 nan 8.240 nan 0.000 0.457 3 Q N 1.633 121.465 119.800 0.052 0.000 2.337 3 Q HA 0.790 5.128 4.340 -0.003 0.000 0.270 3 Q C -1.073 174.973 176.000 0.076 0.000 1.043 3 Q CA -0.876 54.990 55.803 0.104 0.000 0.794 3 Q CB 2.396 31.243 28.738 0.180 0.000 1.281 3 Q HN 0.571 nan 8.270 nan 0.000 0.446 4 S N 1.629 117.358 115.700 0.050 0.000 2.618 4 S HA 0.876 5.344 4.470 -0.003 0.000 0.277 4 S C -1.330 173.260 174.600 -0.017 0.000 1.138 4 S CA -0.810 57.356 58.200 -0.056 0.000 0.844 4 S CB 1.338 64.473 63.200 -0.108 0.000 1.127 4 S HN 0.598 nan 8.310 nan 0.000 0.474 5 F N -0.180 119.596 119.950 -0.289 0.000 2.690 5 F HA 0.789 5.314 4.527 -0.003 0.000 0.311 5 F C -1.565 173.891 175.800 -0.574 0.000 1.111 5 F CA -0.739 56.980 58.000 -0.469 0.000 1.003 5 F CB 1.051 39.635 39.000 -0.694 0.000 1.283 5 F HN 0.549 nan 8.300 nan 0.000 0.442 6 N N 2.059 120.489 118.700 -0.450 0.000 2.336 6 N HA 0.634 5.372 4.740 -0.003 0.000 0.290 6 N C -2.306 172.839 175.510 -0.607 0.000 1.058 6 N CA -0.675 52.101 53.050 -0.457 0.000 0.865 6 N CB 1.732 40.059 38.487 -0.267 0.000 1.581 6 N HN 0.609 nan 8.380 nan 0.000 0.480 7 F N 1.913 121.809 119.950 -0.090 0.000 2.552 7 F HA 0.262 4.787 4.527 -0.003 0.000 0.369 7 F C 0.494 176.113 175.800 -0.303 0.000 1.112 7 F CA -0.966 56.854 58.000 -0.301 0.000 1.129 7 F CB 1.240 39.921 39.000 -0.530 0.000 1.360 7 F HN 0.476 nan 8.300 nan 0.000 0.473 8 D N -0.036 120.277 120.400 -0.144 0.000 2.371 8 D HA -0.037 4.601 4.640 -0.003 0.000 0.221 8 D C 0.308 176.623 176.300 0.025 0.000 0.986 8 D CA 0.980 54.954 54.000 -0.042 0.000 0.899 8 D CB -0.443 40.344 40.800 -0.020 0.000 0.902 8 D HN 0.595 nan 8.370 nan 0.000 0.530 9 H N -3.218 115.831 119.070 -0.035 0.000 2.967 9 H HA 0.532 5.086 4.556 -0.003 0.000 0.318 9 H C -1.987 173.241 175.328 -0.168 0.000 1.375 9 H CA -1.417 54.616 56.048 -0.025 0.000 1.132 9 H CB -0.132 29.667 29.762 0.062 0.000 1.848 9 H HN -0.202 nan 8.280 nan 0.000 0.524 10 F N 0.499 120.697 119.950 0.415 0.000 2.402 10 F HA 0.603 5.129 4.527 -0.003 0.000 0.355 10 F C 0.670 176.634 175.800 0.274 0.000 1.123 10 F CA 0.104 58.255 58.000 0.251 0.000 1.021 10 F CB 1.318 40.371 39.000 0.088 0.000 1.160 10 F HN 0.911 nan 8.300 nan 0.000 0.451 11 E N 1.420 121.874 120.200 0.423 0.000 2.266 11 E HA 0.583 4.931 4.350 -0.003 0.000 0.277 11 E C 0.050 176.763 176.600 0.189 0.000 1.018 11 E CA -0.312 56.257 56.400 0.281 0.000 0.840 11 E CB 0.389 30.261 29.700 0.287 0.000 1.082 11 E HN 0.766 nan 8.360 nan 0.000 0.395 12 E N 0.023 120.298 120.200 0.124 0.000 2.392 12 E HA 0.417 4.765 4.350 -0.003 0.000 0.264 12 E C 1.064 177.703 176.600 0.065 0.000 1.024 12 E CA 0.559 57.006 56.400 0.079 0.000 0.903 12 E CB -0.870 28.862 29.700 0.052 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.620 118.106 118.700 0.043 0.000 2.735 13 N HA 0.074 4.812 4.740 -0.003 0.000 0.248 13 N C 0.609 176.143 175.510 0.040 0.000 1.083 13 N CA 1.647 54.715 53.050 0.030 0.000 0.703 13 N CB -2.252 36.249 38.487 0.023 0.000 1.005 13 N HN 2.130 nan 8.380 nan 0.000 0.550 14 S N -0.876 114.858 115.700 0.057 0.000 2.564 14 S HA 0.739 5.207 4.470 -0.003 0.000 0.278 14 S C 1.474 176.092 174.600 0.030 0.000 1.333 14 S CA 0.835 59.079 58.200 0.073 0.000 1.048 14 S CB 0.401 63.675 63.200 0.124 0.000 0.900 14 S HN 1.887 nan 8.310 nan 0.000 0.505 15 K N 1.136 121.549 120.400 0.022 0.000 2.476 15 K HA 0.207 4.525 4.320 -0.003 0.000 0.196 15 K C 0.846 177.405 176.600 -0.068 0.000 1.025 15 K CA 0.919 57.192 56.287 -0.022 0.000 1.138 15 K CB -0.607 31.881 32.500 -0.020 0.000 0.860 15 K HN 0.858 nan 8.250 nan 0.000 0.515 16 E N -0.996 119.179 120.200 -0.041 0.000 2.473 16 E HA 0.162 4.510 4.350 -0.003 0.000 0.204 16 E C -0.631 175.847 176.600 -0.204 0.000 0.994 16 E CA -0.273 56.039 56.400 -0.148 0.000 0.945 16 E CB 0.432 30.184 29.700 0.087 0.000 0.990 16 E HN 0.238 nan 8.360 nan 0.000 0.493 17 L N 1.879 123.049 121.223 -0.088 0.000 2.417 17 L HA 0.258 4.597 4.340 -0.003 0.000 0.259 17 L C -0.386 176.443 176.870 -0.069 0.000 1.023 17 L CA -0.030 54.766 54.840 -0.074 0.000 0.901 17 L CB 0.474 42.493 42.059 -0.067 0.000 1.227 17 L HN 0.022 nan 8.230 nan 0.000 0.454 18 N N 5.725 124.378 118.700 -0.078 0.000 2.410 18 N HA 0.263 5.001 4.740 -0.003 0.000 0.281 18 N C 0.076 175.560 175.510 -0.042 0.000 1.241 18 N CA -0.078 52.936 53.050 -0.059 0.000 0.998 18 N CB -0.386 38.064 38.487 -0.061 0.000 1.376 18 N HN 0.580 nan 8.380 nan 0.000 0.490 19 L N 0.452 121.646 121.223 -0.049 0.000 2.439 19 L HA 0.231 4.569 4.340 -0.003 0.000 0.269 19 L C 0.649 177.496 176.870 -0.039 0.000 1.179 19 L CA -0.079 54.729 54.840 -0.052 0.000 0.828 19 L CB 0.726 42.745 42.059 -0.066 0.000 1.106 19 L HN 0.668 nan 8.230 nan 0.000 0.467 20 Q N 2.819 122.597 119.800 -0.036 0.000 2.397 20 Q HA 0.539 4.877 4.340 -0.003 0.000 0.275 20 Q C -0.609 175.371 176.000 -0.034 0.000 1.090 20 Q CA -0.992 54.793 55.803 -0.030 0.000 0.809 20 Q CB 2.871 31.596 28.738 -0.020 0.000 1.362 20 Q HN 0.478 nan 8.270 nan 0.000 0.431 21 R N 0.340 120.820 120.500 -0.032 0.000 3.650 21 R HA -0.273 4.065 4.340 -0.003 0.000 0.550 21 R C 0.981 177.262 176.300 -0.033 0.000 0.241 21 R CA 1.140 57.222 56.100 -0.031 0.000 1.706 21 R CB -0.952 29.331 30.300 -0.029 0.000 0.943 21 R HN 0.802 nan 8.270 nan 0.000 0.591 22 Q N -0.130 119.653 119.800 -0.029 0.000 2.404 22 Q HA -0.115 4.223 4.340 -0.003 0.000 0.214 22 Q C 0.680 176.661 176.000 -0.032 0.000 0.992 22 Q CA 1.725 57.511 55.803 -0.027 0.000 0.899 22 Q CB -0.451 28.277 28.738 -0.016 0.000 0.921 22 Q HN 0.481 nan 8.270 nan 0.000 0.453 23 A N 1.874 124.670 122.820 -0.040 0.000 2.491 23 A HA 0.312 4.631 4.320 -0.003 0.000 0.261 23 A C 0.488 178.032 177.584 -0.066 0.000 1.101 23 A CA 0.228 52.229 52.037 -0.060 0.000 0.772 23 A CB 0.135 19.089 19.000 -0.076 0.000 1.043 23 A HN 0.318 nan 8.150 nan 0.000 0.501 24 S N 1.947 117.604 115.700 -0.071 0.000 2.806 24 S HA 0.809 5.277 4.470 -0.003 0.000 0.306 24 S C -0.667 173.884 174.600 -0.082 0.000 1.167 24 S CA -0.754 57.408 58.200 -0.064 0.000 0.847 24 S CB 1.077 64.253 63.200 -0.040 0.000 1.216 24 S HN 0.569 nan 8.310 nan 0.000 0.532 25 I N 1.361 121.899 120.570 -0.053 0.000 2.411 25 I HA 0.524 4.692 4.170 -0.003 0.000 0.284 25 I C 0.662 176.781 176.117 0.004 0.000 1.012 25 I CA -0.820 60.457 61.300 -0.039 0.000 1.119 25 I CB 1.319 39.313 38.000 -0.009 0.000 1.261 25 I HN 0.989 nan 8.210 nan 0.000 0.448 26 K N 2.995 123.403 120.400 0.014 0.000 2.234 26 K HA 0.428 4.746 4.320 -0.003 0.000 0.251 26 K C 1.174 177.800 176.600 0.044 0.000 1.011 26 K CA 0.631 56.935 56.287 0.028 0.000 0.889 26 K CB -0.152 32.370 32.500 0.037 0.000 1.011 26 K HN 0.845 nan 8.250 nan 0.000 0.505 27 S N -0.445 115.276 115.700 0.036 0.000 2.461 27 S HA -0.088 4.381 4.470 -0.003 0.000 0.228 27 S C 1.890 176.514 174.600 0.039 0.000 1.005 27 S CA 1.353 59.574 58.200 0.034 0.000 0.942 27 S CB -0.286 62.928 63.200 0.023 0.000 0.776 27 S HN 0.745 nan 8.310 nan 0.000 0.514 28 N N 0.320 119.049 118.700 0.050 0.000 2.609 28 N HA 0.161 4.899 4.740 -0.003 0.000 0.190 28 N C 0.853 176.410 175.510 0.079 0.000 1.157 28 N CA 0.342 53.426 53.050 0.056 0.000 0.918 28 N CB -0.024 38.501 38.487 0.063 0.000 0.978 28 N HN 0.564 nan 8.380 nan 0.000 0.448 29 G N 0.124 108.986 108.800 0.105 0.000 2.165 29 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.226 29 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.226 29 G C -0.414 174.665 174.900 0.299 0.000 1.035 29 G CA -0.221 44.983 45.100 0.172 0.000 0.744 29 G HN 0.140 nan 8.290 nan 0.000 0.501 30 V N 0.314 120.372 119.914 0.240 0.000 2.769 30 V HA 0.742 4.861 4.120 -0.003 0.000 0.312 30 V C 0.171 176.319 176.094 0.089 0.000 1.061 30 V CA -1.010 61.442 62.300 0.253 0.000 0.931 30 V CB 1.926 33.848 31.823 0.166 0.000 1.010 30 V HN 0.510 nan 8.190 nan 0.000 0.433 31 L N 3.997 125.162 121.223 -0.096 0.000 2.260 31 L HA 0.484 4.822 4.340 -0.003 0.000 0.289 31 L C 0.082 176.843 176.870 -0.181 0.000 1.057 31 L CA 0.422 55.014 54.840 -0.413 0.000 0.811 31 L CB 0.890 42.289 42.059 -1.100 0.000 1.184 31 L HN 0.789 nan 8.230 nan 0.000 0.429 32 E N 4.698 124.827 120.200 -0.118 0.000 2.055 32 E HA 0.175 4.524 4.350 -0.003 0.000 0.274 32 E C 0.409 176.975 176.600 -0.058 0.000 0.949 32 E CA -0.274 56.097 56.400 -0.049 0.000 0.775 32 E CB 0.775 30.463 29.700 -0.020 0.000 1.097 32 E HN 0.870 nan 8.360 nan 0.000 0.404 33 L N 3.001 124.202 121.223 -0.036 0.000 2.093 33 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 33 L C 1.185 178.065 176.870 0.017 0.000 1.085 33 L CA 1.102 55.923 54.840 -0.031 0.000 0.755 33 L CB -0.133 41.903 42.059 -0.037 0.000 0.904 33 L HN 0.541 nan 8.230 nan 0.000 0.435 34 T N -3.015 111.578 114.554 0.065 0.000 2.928 34 T HA 0.584 4.932 4.350 -0.003 0.000 0.296 34 T C -0.384 174.330 174.700 0.023 0.000 1.000 34 T CA -0.847 61.292 62.100 0.064 0.000 0.989 34 T CB 1.738 70.698 68.868 0.153 0.000 1.005 34 T HN 0.042 nan 8.240 nan 0.000 0.442 35 K N 1.943 122.347 120.400 0.007 0.000 2.295 35 K HA 0.615 4.933 4.320 -0.003 0.000 0.270 35 K C 0.667 177.269 176.600 0.003 0.000 1.011 35 K CA -0.454 55.831 56.287 -0.003 0.000 0.953 35 K CB 0.500 32.990 32.500 -0.016 0.000 0.956 35 K HN 0.722 nan 8.250 nan 0.000 0.477 36 L N 0.632 121.859 121.223 0.006 0.000 2.515 36 L HA 0.236 4.574 4.340 -0.003 0.000 0.223 36 L C 0.610 177.502 176.870 0.037 0.000 1.079 36 L CA 1.620 56.478 54.840 0.030 0.000 0.857 36 L CB 0.548 42.624 42.059 0.028 0.000 1.050 36 L HN 0.967 nan 8.230 nan 0.000 0.476 37 T N -2.967 111.594 114.554 0.011 0.000 3.105 37 T HA 0.664 5.012 4.350 -0.003 0.000 0.321 37 T C -0.676 174.012 174.700 -0.021 0.000 1.135 37 T CA -0.287 61.813 62.100 0.000 0.000 1.053 37 T CB 1.233 70.111 68.868 0.016 0.000 1.133 37 T HN 0.107 nan 8.240 nan 0.000 0.463 38 K N 2.058 122.433 120.400 -0.042 0.000 2.293 38 K HA 0.705 5.023 4.320 -0.003 0.000 0.267 38 K C 0.845 177.422 176.600 -0.039 0.000 1.010 38 K CA -0.497 55.763 56.287 -0.045 0.000 0.875 38 K CB -0.218 nan 32.500 nan 0.000 1.106 38 K HN 0.806 nan 8.250 nan 0.000 0.450 39 N N 0.630 119.314 118.700 -0.027 0.000 2.955 39 N HA -0.225 4.513 4.740 -0.003 0.000 0.230 39 N C 1.058 176.559 175.510 -0.015 0.000 0.891 39 N CA 2.656 55.693 53.050 -0.022 0.000 1.002 39 N CB -1.154 37.317 38.487 -0.028 0.000 1.063 39 N HN 1.636 nan 8.380 nan 0.000 0.601 40 G N -1.716 107.077 108.800 -0.013 0.000 3.110 40 G HA2 0.255 4.213 3.960 -0.003 0.000 0.205 40 G HA3 0.255 4.213 3.960 -0.003 0.000 0.205 40 G C 0.031 174.931 174.900 0.000 0.000 1.019 40 G CA 0.487 45.584 45.100 -0.004 0.000 0.826 40 G HN 0.896 nan 8.290 nan 0.000 0.481 41 V N 2.139 122.047 119.914 -0.012 0.000 2.481 41 V HA 0.799 4.917 4.120 -0.003 0.000 0.286 41 V C -1.861 174.225 176.094 -0.013 0.000 1.042 41 V CA -2.107 60.187 62.300 -0.009 0.000 0.928 41 V CB 1.059 32.865 31.823 -0.028 0.000 0.986 41 V HN 0.083 nan 8.190 nan 0.000 0.462 42 P HA 0.393 nan 4.420 nan 0.000 0.271 42 P C -0.617 176.676 177.300 -0.011 0.000 1.216 42 P CA 0.371 63.503 63.100 0.052 0.000 0.776 42 P CB 1.401 33.177 31.700 0.125 0.000 0.881 43 V N 0.060 119.956 119.914 -0.029 0.000 3.158 43 V HA 0.877 4.995 4.120 -0.003 0.000 0.311 43 V C -0.789 175.321 176.094 0.027 0.000 1.181 43 V CA -0.889 61.276 62.300 -0.225 0.000 1.054 43 V CB 1.788 33.441 31.823 -0.284 0.000 1.085 43 V HN 0.852 nan 8.190 nan 0.000 0.446 44 W N -1.226 120.071 121.300 -0.005 0.000 3.179 44 W HA 0.804 5.464 4.660 0.001 0.000 0.372 44 W C 0.470 177.005 176.519 0.028 0.000 1.137 44 W CA -0.696 56.652 57.345 0.005 0.000 1.100 44 W CB 0.306 29.761 29.460 -0.009 0.000 1.503 44 W HN 1.476 nan 8.180 nan 0.000 0.601 45 K N -0.439 120.200 120.400 0.397 0.000 3.071 45 K HA -0.085 4.233 4.320 -0.003 0.000 0.262 45 K C -0.130 176.553 176.600 0.137 0.000 0.977 45 K CA 1.489 57.957 56.287 0.301 0.000 0.721 45 K CB -2.269 30.387 32.500 0.260 0.000 1.293 45 K HN 1.035 nan 8.250 nan 0.000 0.475 46 S N 0.092 115.862 115.700 0.117 0.000 2.562 46 S HA 0.724 5.192 4.470 -0.003 0.000 0.275 46 S C 0.069 174.715 174.600 0.076 0.000 1.281 46 S CA 0.472 58.710 58.200 0.062 0.000 1.045 46 S CB 1.116 64.346 63.200 0.050 0.000 0.962 46 S HN 0.771 nan 8.310 nan 0.000 0.503 47 T N 3.095 117.674 114.554 0.041 0.000 2.991 47 T HA 0.647 4.995 4.350 -0.003 0.000 0.303 47 T C -0.331 174.369 174.700 -0.001 0.000 1.015 47 T CA -0.668 61.448 62.100 0.026 0.000 1.007 47 T CB 1.490 70.368 68.868 0.018 0.000 1.034 47 T HN 0.774 nan 8.240 nan 0.000 0.446 48 G N 2.398 111.191 108.800 -0.011 0.000 2.687 48 G HA2 0.713 4.671 3.960 -0.003 0.000 0.301 48 G HA3 0.713 4.671 3.960 -0.003 0.000 0.301 48 G C -1.103 173.769 174.900 -0.048 0.000 1.416 48 G CA -0.794 44.288 45.100 -0.030 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.211 120.686 120.500 -0.042 0.000 2.807 49 R HA 0.809 5.147 4.340 -0.003 0.000 0.276 49 R C -0.893 175.397 176.300 -0.017 0.000 0.979 49 R CA -0.843 55.253 56.100 -0.007 0.000 0.928 49 R CB 2.690 32.995 30.300 0.008 0.000 1.191 49 R HN 0.695 nan 8.270 nan 0.000 0.471 50 A N 2.691 125.504 122.820 -0.010 0.000 2.442 50 A HA 0.538 4.857 4.320 -0.003 0.000 0.284 50 A C -1.429 176.153 177.584 -0.003 0.000 1.058 50 A CA -0.564 51.444 52.037 -0.048 0.000 0.738 50 A CB 0.753 19.665 19.000 -0.146 0.000 1.242 50 A HN 0.373 nan 8.150 nan 0.000 0.421 51 L N 0.812 122.055 121.223 0.033 0.000 2.335 51 L HA 0.566 4.905 4.340 -0.003 0.000 0.268 51 L C -0.240 176.692 176.870 0.103 0.000 1.016 51 L CA -0.658 54.213 54.840 0.051 0.000 0.805 51 L CB 0.792 42.859 42.059 0.013 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N -0.026 120.231 120.300 -0.072 0.000 2.335 52 Y HA 0.488 5.037 4.550 -0.003 0.000 0.339 52 Y C 1.078 176.881 175.900 -0.163 0.000 0.987 52 Y CA -0.423 57.543 58.100 -0.224 0.000 1.140 52 Y CB 1.630 39.741 38.460 -0.583 0.000 1.173 52 Y HN 0.731 nan 8.280 nan 0.000 0.486 53 A N 3.789 126.233 122.820 -0.626 0.000 1.929 53 A HA -0.205 4.114 4.320 -0.003 0.000 0.221 53 A C 1.198 178.589 177.584 -0.322 0.000 1.211 53 A CA 2.204 53.976 52.037 -0.442 0.000 0.657 53 A CB -1.399 17.332 19.000 -0.449 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.547 120.509 120.200 -0.397 0.000 2.283 54 E HA 0.534 4.882 4.350 -0.003 0.000 0.278 54 E C -2.797 173.896 176.600 0.155 0.000 1.027 54 E CA -2.244 54.135 56.400 -0.035 0.000 0.843 54 E CB -0.194 29.566 29.700 0.100 0.000 1.062 54 E HN 0.406 nan 8.360 nan 0.000 0.401 55 P HA 0.256 nan 4.420 nan 0.000 0.276 55 P C -0.560 176.982 177.300 0.403 0.000 1.230 55 P CA -0.450 62.776 63.100 0.210 0.000 0.776 55 P CB 0.912 32.690 31.700 0.130 0.000 0.888 56 I N 3.279 124.004 120.570 0.258 0.000 2.365 56 I HA 0.210 4.378 4.170 -0.003 0.000 0.291 56 I C 0.822 176.954 176.117 0.024 0.000 1.004 56 I CA -0.938 60.464 61.300 0.171 0.000 1.311 56 I CB 0.533 38.544 38.000 0.018 0.000 1.401 56 I HN 0.357 nan 8.210 nan 0.000 0.491 57 K N 3.976 124.216 120.400 -0.266 0.000 2.297 57 K HA 0.327 4.645 4.320 -0.003 0.000 0.286 57 K C 0.934 177.318 176.600 -0.360 0.000 1.053 57 K CA -0.221 55.595 56.287 -0.785 0.000 0.940 57 K CB 0.936 32.673 32.500 -1.271 0.000 1.019 57 K HN 0.679 nan 8.250 nan 0.000 0.475 58 I N 1.146 121.535 120.570 -0.301 0.000 3.708 58 I HA 0.348 4.516 4.170 -0.003 0.000 0.302 58 I C 0.064 176.281 176.117 0.167 0.000 1.255 58 I CA -0.484 60.804 61.300 -0.020 0.000 1.362 58 I CB -1.137 36.873 38.000 0.017 0.000 1.100 58 I HN 0.729 nan 8.210 nan 0.000 0.434 59 W N -0.660 120.530 121.300 -0.184 0.000 3.248 59 W HA 0.634 5.293 4.660 -0.003 0.000 0.311 59 W C -2.289 174.145 176.519 -0.141 0.000 1.258 59 W CA -1.132 56.149 57.345 -0.107 0.000 1.191 59 W CB 0.686 30.128 29.460 -0.029 0.000 1.389 59 W HN -0.037 nan 8.180 nan 0.000 0.561 60 D N 1.631 122.048 120.400 0.029 0.000 2.303 60 D HA 0.222 4.861 4.640 -0.003 0.000 0.236 60 D C 1.417 177.740 176.300 0.038 0.000 1.068 60 D CA 0.059 53.998 54.000 -0.103 0.000 0.830 60 D CB 2.214 42.991 40.800 -0.038 0.000 1.109 60 D HN 0.386 nan 8.370 nan 0.000 0.496 61 S N 2.081 117.710 115.700 -0.118 0.000 2.356 61 S HA -0.236 4.233 4.470 -0.003 0.000 0.223 61 S C 1.959 176.624 174.600 0.108 0.000 1.032 61 S CA 1.970 60.205 58.200 0.057 0.000 1.005 61 S CB -0.733 62.443 63.200 -0.039 0.000 0.867 61 S HN 0.657 nan 8.310 nan 0.000 0.449 62 T N 1.364 115.946 114.554 0.048 0.000 2.668 62 T HA -0.155 4.193 4.350 -0.003 0.000 0.262 62 T C 2.184 176.919 174.700 0.058 0.000 1.045 62 T CA 2.254 64.383 62.100 0.050 0.000 1.152 62 T CB -1.792 67.093 68.868 0.028 0.000 0.864 62 T HN 0.662 nan 8.240 nan 0.000 0.419 63 T N -1.056 113.530 114.554 0.052 0.000 2.777 63 T HA 0.299 4.647 4.350 -0.003 0.000 0.266 63 T C 2.118 176.862 174.700 0.074 0.000 1.040 63 T CA 1.348 63.479 62.100 0.051 0.000 1.141 63 T CB -1.147 67.744 68.868 0.038 0.000 0.868 63 T HN 1.365 nan 8.240 nan 0.000 0.444 64 G N 1.607 110.478 108.800 0.118 0.000 2.159 64 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.227 64 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.227 64 G C -0.202 174.783 174.900 0.141 0.000 0.986 64 G CA -0.195 44.995 45.100 0.151 0.000 0.651 64 G HN 0.640 nan 8.290 nan 0.000 0.523 65 N N 0.243 119.019 118.700 0.126 0.000 2.498 65 N HA 0.518 5.256 4.740 -0.003 0.000 0.287 65 N C 0.206 175.812 175.510 0.159 0.000 1.097 65 N CA -0.143 52.970 53.050 0.104 0.000 0.973 65 N CB 2.163 40.685 38.487 0.058 0.000 1.153 65 N HN 0.129 nan 8.380 nan 0.000 0.472 66 V N 0.840 120.835 119.914 0.136 0.000 2.539 66 V HA 0.524 4.642 4.120 -0.003 0.000 0.292 66 V C 0.801 176.983 176.094 0.147 0.000 1.045 66 V CA -1.024 61.389 62.300 0.189 0.000 0.945 66 V CB 1.233 33.156 31.823 0.167 0.000 0.993 66 V HN 0.777 nan 8.190 nan 0.000 0.464 67 A N 3.386 126.321 122.820 0.192 0.000 2.346 67 A HA 0.654 4.972 4.320 -0.003 0.000 0.252 67 A C 0.317 178.024 177.584 0.204 0.000 1.089 67 A CA -0.200 51.934 52.037 0.161 0.000 0.797 67 A CB 0.353 19.452 19.000 0.165 0.000 1.047 67 A HN 0.795 nan 8.150 nan 0.000 0.494 68 S N -0.014 115.755 115.700 0.115 0.000 2.561 68 S HA 0.683 5.151 4.470 -0.003 0.000 0.303 68 S C -0.893 173.736 174.600 0.049 0.000 1.110 68 S CA -0.361 57.833 58.200 -0.010 0.000 1.034 68 S CB 0.732 63.839 63.200 -0.155 0.000 1.010 68 S HN 0.747 nan 8.310 nan 0.000 0.482 69 F N 0.307 120.239 119.950 -0.030 0.000 2.620 69 F HA 0.868 5.393 4.527 -0.003 0.000 0.320 69 F C -0.584 175.090 175.800 -0.211 0.000 1.069 69 F CA -1.056 56.815 58.000 -0.216 0.000 0.953 69 F CB 1.282 40.131 39.000 -0.252 0.000 1.322 69 F HN 0.491 nan 8.300 nan 0.000 0.479 70 E N 0.664 120.690 120.200 -0.291 0.000 2.304 70 E HA 0.459 4.807 4.350 -0.003 0.000 0.277 70 E C -1.933 174.553 176.600 -0.190 0.000 0.898 70 E CA -0.589 55.664 56.400 -0.246 0.000 0.764 70 E CB 2.314 31.877 29.700 -0.229 0.000 1.216 70 E HN 0.942 nan 8.360 nan 0.000 0.419 71 T N 3.358 117.915 114.554 0.004 0.000 2.912 71 T HA 0.627 4.975 4.350 -0.003 0.000 0.299 71 T C -1.269 173.543 174.700 0.187 0.000 1.052 71 T CA -0.557 61.643 62.100 0.166 0.000 0.996 71 T CB 0.951 70.144 68.868 0.541 0.000 1.070 71 T HN 0.489 nan 8.240 nan 0.000 0.465 72 R N 2.415 123.072 120.500 0.263 0.000 2.807 72 R HA 0.855 5.193 4.340 -0.003 0.000 0.276 72 R C -1.339 175.261 176.300 0.500 0.000 0.979 72 R CA -0.831 55.378 56.100 0.181 0.000 0.928 72 R CB 1.849 32.182 30.300 0.056 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.427 117.676 119.950 0.255 0.000 2.725 73 F HA 0.531 5.056 4.527 -0.004 0.000 0.309 73 F C -1.435 174.444 175.800 0.131 0.000 1.132 73 F CA -0.966 57.215 58.000 0.301 0.000 0.957 73 F CB 1.431 40.647 39.000 0.361 0.000 1.286 73 F HN 0.260 nan 8.300 nan 0.000 0.440 74 S N 2.122 118.043 115.700 0.369 0.000 2.472 74 S HA 0.843 5.311 4.470 -0.003 0.000 0.303 74 S C -1.188 173.592 174.600 0.301 0.000 1.099 74 S CA -0.584 57.694 58.200 0.129 0.000 1.077 74 S CB 1.300 64.562 63.200 0.103 0.000 1.031 74 S HN 0.742 nan 8.310 nan 0.000 0.487 75 F N 0.638 120.671 119.950 0.138 0.000 2.613 75 F HA 0.835 5.360 4.527 -0.004 0.000 0.314 75 F C -0.978 174.896 175.800 0.124 0.000 1.075 75 F CA -1.394 56.693 58.000 0.145 0.000 0.945 75 F CB 1.230 40.308 39.000 0.130 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.121 121.130 118.700 0.515 0.000 2.461 76 N HA 0.498 5.236 4.740 -0.003 0.000 0.284 76 N C -2.077 173.667 175.510 0.391 0.000 1.049 76 N CA -0.451 52.829 53.050 0.383 0.000 0.889 76 N CB 1.273 39.894 38.487 0.223 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.503 123.330 120.570 0.428 0.000 2.382 77 I HA 0.476 4.644 4.170 -0.003 0.000 0.286 77 I C 0.396 176.625 176.117 0.187 0.000 1.002 77 I CA -0.463 61.018 61.300 0.302 0.000 1.135 77 I CB 1.705 39.928 38.000 0.372 0.000 1.288 77 I HN 0.677 nan 8.210 nan 0.000 0.448 78 T N 4.987 119.595 114.554 0.090 0.000 2.792 78 T HA 0.563 4.911 4.350 -0.003 0.000 0.280 78 T C -0.293 174.412 174.700 0.007 0.000 0.990 78 T CA -0.641 61.486 62.100 0.044 0.000 0.960 78 T CB 0.786 69.666 68.868 0.022 0.000 0.939 78 T HN 0.528 nan 8.240 nan 0.000 0.439 79 Q N 4.159 123.966 119.800 0.012 0.000 2.425 79 Q HA 0.271 4.609 4.340 -0.003 0.000 0.254 79 Q C -1.781 174.194 176.000 -0.041 0.000 1.032 79 Q CA -1.856 53.955 55.803 0.012 0.000 0.798 79 Q CB 1.802 30.567 28.738 0.045 0.000 1.210 79 Q HN 0.482 nan 8.270 nan 0.000 0.491 80 P HA -0.176 nan 4.420 nan 0.000 0.215 80 P C -0.606 176.454 177.300 -0.400 0.000 1.157 80 P CA 1.443 64.306 63.100 -0.394 0.000 0.863 80 P CB 0.186 31.422 31.700 -0.774 0.000 0.787 81 Y N -2.436 117.863 120.300 -0.002 0.000 2.519 81 Y HA 0.650 5.197 4.550 -0.004 0.000 0.324 81 Y C 1.478 177.375 175.900 -0.005 0.000 1.214 81 Y CA -0.983 57.114 58.100 -0.004 0.000 1.260 81 Y CB 0.250 38.705 38.460 -0.010 0.000 1.311 81 Y HN -0.245 nan 8.280 nan 0.000 0.505 82 A N -0.257 122.664 122.820 0.168 0.000 2.167 82 A HA 0.454 4.772 4.320 -0.003 0.000 0.208 82 A C -0.008 177.616 177.584 0.066 0.000 1.198 82 A CA 0.820 52.911 52.037 0.089 0.000 0.863 82 A CB -0.422 18.613 19.000 0.058 0.000 0.904 82 A HN 0.898 nan 8.150 nan 0.000 0.484 83 Y N -1.551 118.786 120.300 0.062 0.000 2.401 83 Y HA 0.643 5.191 4.550 -0.003 0.000 0.330 83 Y C -2.199 173.669 175.900 -0.053 0.000 1.071 83 Y CA -1.954 56.149 58.100 0.004 0.000 1.049 83 Y CB -0.242 38.218 38.460 -0.001 0.000 1.239 83 Y HN 0.343 nan 8.280 nan 0.000 0.437 84 P HA 0.604 nan 4.420 nan 0.000 0.274 84 P C 0.070 177.342 177.300 -0.046 0.000 1.256 84 P CA 0.616 63.664 63.100 -0.086 0.000 0.795 84 P CB 0.363 nan 31.700 nan 0.000 1.038 85 E N 1.910 122.102 120.200 -0.013 0.000 2.442 85 E HA 0.323 4.671 4.350 -0.003 0.000 0.262 85 E C -1.727 174.866 176.600 -0.012 0.000 1.004 85 E CA -0.627 55.796 56.400 0.038 0.000 0.928 85 E CB -0.843 28.933 29.700 0.126 0.000 0.937 85 E HN 0.640 nan 8.360 nan 0.000 0.446 86 P HA 0.568 nan 4.420 nan 0.000 0.274 86 P C -0.749 176.546 177.300 -0.008 0.000 1.237 86 P CA 0.313 63.426 63.100 0.021 0.000 0.793 86 P CB 1.343 33.087 31.700 0.074 0.000 0.977 87 A N 1.133 123.933 122.820 -0.034 0.000 2.601 87 A HA 0.476 4.794 4.320 -0.003 0.000 0.291 87 A C -0.485 177.146 177.584 0.079 0.000 1.075 87 A CA -0.379 51.639 52.037 -0.031 0.000 0.671 87 A CB 0.660 19.424 19.000 -0.395 0.000 1.277 87 A HN 0.391 nan 8.150 nan 0.000 0.417 88 D N -0.968 119.515 120.400 0.139 0.000 2.597 88 D HA 0.459 5.097 4.640 -0.003 0.000 0.261 88 D C 0.746 177.119 176.300 0.122 0.000 1.023 88 D CA 1.563 55.631 54.000 0.113 0.000 0.927 88 D CB 1.023 41.859 40.800 0.060 0.000 1.168 88 D HN 1.207 nan 8.370 nan 0.000 0.491 89 G N -0.397 108.436 108.800 0.054 0.000 2.320 89 G HA2 0.398 4.356 3.960 -0.003 0.000 0.297 89 G HA3 0.398 4.356 3.960 -0.003 0.000 0.297 89 G C -2.342 172.369 174.900 -0.316 0.000 1.344 89 G CA -0.806 44.269 45.100 -0.041 0.000 0.851 89 G HN 0.160 nan 8.290 nan 0.000 0.567 90 L N -0.714 120.381 121.223 -0.213 0.000 2.388 90 L HA 1.063 5.402 4.340 -0.003 0.000 0.264 90 L C 0.099 176.998 176.870 0.048 0.000 0.998 90 L CA 0.693 55.374 54.840 -0.266 0.000 0.817 90 L CB 1.970 43.758 42.059 -0.452 0.000 1.338 90 L HN 1.916 nan 8.230 nan 0.000 0.414 91 T N 1.399 115.991 114.554 0.065 0.000 2.957 91 T HA 0.503 4.851 4.350 -0.003 0.000 0.336 91 T C -1.272 173.594 174.700 0.276 0.000 1.462 91 T CA -0.345 61.906 62.100 0.253 0.000 1.073 91 T CB 0.434 69.422 68.868 0.200 0.000 1.319 91 T HN 0.716 nan 8.240 nan 0.000 0.485 92 F N 4.182 124.285 119.950 0.255 0.000 2.379 92 F HA 0.848 5.373 4.527 -0.003 0.000 0.332 92 F C -0.657 175.334 175.800 0.319 0.000 1.096 92 F CA -0.978 57.132 58.000 0.183 0.000 1.105 92 F CB 0.672 39.886 39.000 0.358 0.000 1.189 92 F HN 0.722 nan 8.300 nan 0.000 0.515 93 F N 3.598 123.143 119.950 -0.676 0.000 2.693 93 F HA 0.718 5.243 4.527 -0.003 0.000 0.309 93 F C -2.076 173.505 175.800 -0.365 0.000 1.129 93 F CA -1.579 56.235 58.000 -0.310 0.000 0.948 93 F CB 1.479 40.355 39.000 -0.206 0.000 1.315 93 F HN 0.366 nan 8.300 nan 0.000 0.447 94 M N 3.907 123.588 119.600 0.134 0.000 2.263 94 M HA 0.687 5.165 4.480 -0.003 0.000 0.295 94 M C -1.222 175.284 176.300 0.344 0.000 1.028 94 M CA -0.976 54.346 55.300 0.037 0.000 0.921 94 M CB 2.333 34.932 32.600 -0.002 0.000 1.601 94 M HN 0.715 nan 8.290 nan 0.000 0.440 95 V N 0.813 120.879 119.914 0.253 0.000 3.102 95 V HA 0.819 4.938 4.120 -0.003 0.000 0.312 95 V C -3.115 173.115 176.094 0.227 0.000 1.135 95 V CA -2.515 59.982 62.300 0.328 0.000 1.022 95 V CB 1.869 33.848 31.823 0.261 0.000 1.056 95 V HN 0.533 nan 8.190 nan 0.000 0.436 96 P HA 0.443 nan 4.420 nan 0.000 0.274 96 P C -2.802 174.574 177.300 0.127 0.000 1.246 96 P CA -1.398 61.822 63.100 0.200 0.000 0.795 96 P CB -0.137 31.701 31.700 0.230 0.000 1.006 97 P HA 0.114 nan 4.420 nan 0.000 0.272 97 P C 0.129 177.453 177.300 0.040 0.000 1.223 97 P CA 0.861 63.992 63.100 0.051 0.000 0.784 97 P CB -0.402 31.309 31.700 0.019 0.000 0.923 98 N N -0.677 118.035 118.700 0.021 0.000 2.696 98 N HA -0.156 4.582 4.740 -0.003 0.000 0.256 98 N C 0.019 175.544 175.510 0.025 0.000 1.031 98 N CA 0.927 53.985 53.050 0.013 0.000 0.730 98 N CB -2.153 36.335 38.487 0.001 0.000 0.894 98 N HN 0.569 nan 8.380 nan 0.000 0.544 99 S N 0.238 115.957 115.700 0.032 0.000 2.536 99 S HA 0.844 5.312 4.470 -0.003 0.000 0.298 99 S C -2.121 172.484 174.600 0.008 0.000 1.083 99 S CA -0.427 57.791 58.200 0.031 0.000 0.995 99 S CB 1.284 64.517 63.200 0.054 0.000 1.058 99 S HN 0.706 nan 8.310 nan 0.000 0.488 100 P HA 0.155 nan 4.420 nan 0.000 0.271 100 P C -1.001 176.269 177.300 -0.050 0.000 1.233 100 P CA -0.271 62.817 63.100 -0.021 0.000 0.789 100 P CB 0.325 32.016 31.700 -0.015 0.000 0.951 101 Q N -0.211 119.554 119.800 -0.057 0.000 2.259 101 Q HA 0.467 4.805 4.340 -0.003 0.000 0.246 101 Q C 0.785 176.724 176.000 -0.101 0.000 0.920 101 Q CA -0.582 55.164 55.803 -0.095 0.000 0.895 101 Q CB 1.154 29.847 28.738 -0.074 0.000 1.220 101 Q HN 0.623 nan 8.270 nan 0.000 0.439 102 G N 0.646 109.350 108.800 -0.161 0.000 2.616 102 G HA2 0.387 4.345 3.960 -0.003 0.000 0.268 102 G HA3 0.387 4.345 3.960 -0.003 0.000 0.268 102 G C -0.320 174.552 174.900 -0.048 0.000 1.213 102 G CA -0.193 44.835 45.100 -0.119 0.000 0.926 102 G HN 0.700 nan 8.290 nan 0.000 0.523 103 E N -1.237 118.970 120.200 0.012 0.000 2.349 103 E HA 0.487 4.835 4.350 -0.003 0.000 0.262 103 E C 0.668 177.319 176.600 0.085 0.000 1.088 103 E CA 0.187 56.626 56.400 0.064 0.000 0.899 103 E CB -0.422 29.344 29.700 0.109 0.000 1.044 103 E HN 1.049 nan 8.360 nan 0.000 0.420 104 D N -0.519 119.966 120.400 0.142 0.000 2.349 104 D HA 0.457 5.095 4.640 -0.003 0.000 0.239 104 D C 1.483 177.870 176.300 0.145 0.000 1.315 104 D CA 1.155 55.261 54.000 0.176 0.000 0.937 104 D CB -0.385 40.581 40.800 0.276 0.000 1.133 104 D HN 1.673 nan 8.370 nan 0.000 0.489 105 G N -1.046 107.803 108.800 0.081 0.000 2.660 105 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.321 105 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.321 105 G C 1.860 176.724 174.900 -0.060 0.000 1.246 105 G CA 1.849 46.860 45.100 -0.148 0.000 1.000 105 G HN 1.883 nan 8.290 nan 0.000 0.550 106 G N 0.205 108.951 108.800 -0.089 0.000 2.550 106 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.222 106 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.222 106 G C 1.341 176.401 174.900 0.266 0.000 1.113 106 G CA 1.527 46.733 45.100 0.178 0.000 0.748 106 G HN 0.743 nan 8.290 nan 0.000 0.585 107 N N 0.494 119.303 118.700 0.181 0.000 2.449 107 N HA 0.098 4.837 4.740 -0.003 0.000 0.191 107 N C 0.734 176.330 175.510 0.144 0.000 1.161 107 N CA 0.291 53.442 53.050 0.168 0.000 0.863 107 N CB 0.245 38.812 38.487 0.133 0.000 0.980 107 N HN 0.315 nan 8.380 nan 0.000 0.458 108 L N -0.533 120.745 121.223 0.092 0.000 4.137 108 L HA -0.284 4.054 4.340 -0.003 0.000 0.421 108 L C 0.893 177.723 176.870 -0.066 0.000 1.162 108 L CA 0.531 55.386 54.840 0.024 0.000 0.978 108 L CB -2.409 39.683 42.059 0.055 0.000 1.957 108 L HN 0.332 nan 8.230 nan 0.000 0.978 109 G N -1.842 106.924 108.800 -0.058 0.000 2.249 109 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.273 109 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.273 109 G C 0.454 175.169 174.900 -0.308 0.000 1.036 109 G CA 0.351 45.369 45.100 -0.136 0.000 0.824 109 G HN 0.370 nan 8.290 nan 0.000 0.504 110 V N -1.902 117.824 119.914 -0.313 0.000 3.102 110 V HA 0.447 4.565 4.120 -0.003 0.000 0.225 110 V C 0.879 176.611 176.094 -0.604 0.000 1.301 110 V CA 0.893 62.814 62.300 -0.631 0.000 1.308 110 V CB -0.099 31.224 31.823 -0.833 0.000 1.129 110 V HN 0.203 nan 8.190 nan 0.000 0.502 111 F N 1.087 120.945 119.950 -0.153 0.000 2.450 111 F HA 0.771 5.296 4.527 -0.003 0.000 0.328 111 F C 0.400 176.141 175.800 -0.099 0.000 1.068 111 F CA -0.501 57.423 58.000 -0.125 0.000 1.007 111 F CB 0.779 39.687 39.000 -0.154 0.000 1.251 111 F HN -0.017 nan 8.300 nan 0.000 0.492 112 K N 0.667 121.136 120.400 0.114 0.000 2.385 112 K HA 0.622 4.940 4.320 -0.003 0.000 0.248 112 K C -2.522 174.095 176.600 0.027 0.000 0.955 112 K CA -1.690 54.628 56.287 0.051 0.000 0.816 112 K CB 0.522 33.037 32.500 0.025 0.000 1.250 112 K HN 0.387 nan 8.250 nan 0.000 0.434 113 P HA 0.017 nan 4.420 nan 0.000 0.211 113 P C -1.249 176.044 177.300 -0.012 0.000 1.179 113 P CA 1.609 64.704 63.100 -0.010 0.000 0.910 113 P CB -0.991 30.723 31.700 0.022 0.000 0.785 114 P HA 0.262 nan 4.420 nan 0.000 0.264 114 P C 0.164 177.464 177.300 -0.001 0.000 1.193 114 P CA 0.412 63.513 63.100 0.002 0.000 0.763 114 P CB -0.544 31.161 31.700 0.008 0.000 0.810 115 E N 1.875 122.070 120.200 -0.008 0.000 3.259 115 E HA 0.263 4.612 4.350 -0.003 0.000 0.307 115 E C 1.495 178.098 176.600 0.005 0.000 1.375 115 E CA 0.667 57.063 56.400 -0.007 0.000 1.472 115 E CB -1.146 nan 29.700 nan 0.000 1.174 115 E HN 0.810 nan 8.360 nan 0.000 0.473 116 G N -0.561 108.246 108.800 0.013 0.000 2.559 116 G HA2 0.284 4.242 3.960 -0.003 0.000 0.209 116 G HA3 0.284 4.242 3.960 -0.003 0.000 0.209 116 G C 0.906 175.819 174.900 0.020 0.000 1.151 116 G CA 0.684 45.794 45.100 0.015 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.320 120.735 120.400 0.025 0.000 2.414 117 D HA 0.415 5.053 4.640 -0.003 0.000 0.242 117 D C -0.251 176.067 176.300 0.029 0.000 1.129 117 D CA -0.268 53.743 54.000 0.018 0.000 0.885 117 D CB 0.500 41.294 40.800 -0.010 0.000 1.198 117 D HN 0.287 nan 8.370 nan 0.000 0.437 118 N N 0.073 118.785 118.700 0.021 0.000 2.511 118 N HA 0.586 5.325 4.740 -0.003 0.000 0.249 118 N C -0.924 174.591 175.510 0.007 0.000 0.971 118 N CA 0.108 53.154 53.050 -0.007 0.000 0.938 118 N CB 1.226 39.716 38.487 0.006 0.000 1.131 118 N HN 0.838 nan 8.380 nan 0.000 0.505 119 A N 2.461 125.274 122.820 -0.012 0.000 2.610 119 A HA 0.692 5.010 4.320 -0.003 0.000 0.291 119 A C -1.985 175.745 177.584 0.243 0.000 1.086 119 A CA -0.720 51.373 52.037 0.092 0.000 0.677 119 A CB 0.762 19.657 19.000 -0.175 0.000 1.278 119 A HN 0.562 nan 8.150 nan 0.000 0.414 120 F N 0.304 120.436 119.950 0.303 0.000 2.576 120 F HA 0.833 5.359 4.527 -0.002 0.000 0.313 120 F C -0.242 175.797 175.800 0.398 0.000 1.078 120 F CA 0.255 58.483 58.000 0.380 0.000 0.921 120 F CB 2.075 41.390 39.000 0.524 0.000 1.232 120 F HN 1.370 nan 8.300 nan 0.000 0.459 121 A N 3.711 126.235 122.820 -0.494 0.000 2.594 121 A HA 0.629 4.947 4.320 -0.003 0.000 0.296 121 A C -2.279 175.170 177.584 -0.225 0.000 1.056 121 A CA -0.682 51.298 52.037 -0.094 0.000 0.693 121 A CB 1.263 20.381 19.000 0.196 0.000 1.278 121 A HN 0.673 nan 8.150 nan 0.000 0.408 122 V N 2.741 122.738 119.914 0.139 0.000 2.347 122 V HA 0.467 4.585 4.120 -0.003 0.000 0.280 122 V C 0.121 176.280 176.094 0.110 0.000 1.021 122 V CA -0.117 62.239 62.300 0.094 0.000 0.847 122 V CB 1.068 33.051 31.823 0.266 0.000 0.990 122 V HN 0.992 nan 8.190 nan 0.000 0.444 123 E N 4.207 124.366 120.200 -0.069 0.000 2.212 123 E HA 0.641 4.990 4.350 -0.003 0.000 0.270 123 E C -1.529 174.864 176.600 -0.346 0.000 0.956 123 E CA -0.763 55.617 56.400 -0.034 0.000 0.825 123 E CB 1.801 31.540 29.700 0.066 0.000 1.167 123 E HN 0.401 nan 8.360 nan 0.000 0.400 124 F N 1.269 121.283 119.950 0.107 0.000 2.449 124 F HA 0.210 4.734 4.527 -0.004 0.000 0.344 124 F C -0.234 175.603 175.800 0.062 0.000 1.180 124 F CA -0.953 57.135 58.000 0.147 0.000 1.209 124 F CB 0.915 39.947 39.000 0.054 0.000 1.440 124 F HN 0.437 nan 8.300 nan 0.000 0.526 125 D N 1.385 121.799 120.400 0.023 0.000 2.401 125 D HA 0.057 4.695 4.640 -0.003 0.000 0.254 125 D C 1.132 177.309 176.300 -0.206 0.000 1.192 125 D CA 0.447 54.350 54.000 -0.161 0.000 0.885 125 D CB 1.252 41.757 40.800 -0.490 0.000 1.147 125 D HN 0.528 nan 8.370 nan 0.000 0.478 126 T N 0.882 115.414 114.554 -0.036 0.000 3.054 126 T HA 0.162 4.510 4.350 -0.003 0.000 0.255 126 T C 0.302 175.040 174.700 0.063 0.000 1.035 126 T CA -0.464 61.631 62.100 -0.008 0.000 0.941 126 T CB 0.060 68.989 68.868 0.102 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.270 122.147 119.950 -0.122 0.000 2.547 127 F HA 0.511 5.035 4.527 -0.005 0.000 0.316 127 F C -0.528 175.192 175.800 -0.132 0.000 1.121 127 F CA -1.655 56.279 58.000 -0.110 0.000 0.911 127 F CB 2.251 41.196 39.000 -0.092 0.000 1.179 127 F HN -0.050 nan 8.300 nan 0.000 0.443 128 Q N 5.117 124.279 119.800 -1.064 0.000 2.423 128 Q HA 0.271 4.609 4.340 -0.003 0.000 0.235 128 Q C -0.759 174.579 176.000 -1.104 0.000 1.100 128 Q CA -0.273 55.029 55.803 -0.836 0.000 0.908 128 Q CB 0.067 28.508 28.738 -0.495 0.000 1.312 128 Q HN 0.754 nan 8.270 nan 0.000 0.497 129 N N 0.389 118.527 118.700 -0.937 0.000 2.332 129 N HA 0.047 4.785 4.740 -0.003 0.000 0.282 129 N C 1.113 176.113 175.510 -0.850 0.000 1.288 129 N CA 0.558 53.019 53.050 -0.982 0.000 0.949 129 N CB 0.332 37.902 38.487 -1.528 0.000 1.108 129 N HN 0.610 nan 8.380 nan 0.000 0.542 130 T N -3.166 110.906 114.554 -0.803 0.000 2.962 130 T HA -0.108 4.240 4.350 -0.003 0.000 0.270 130 T C 1.150 175.695 174.700 -0.258 0.000 1.088 130 T CA 1.046 62.906 62.100 -0.400 0.000 1.127 130 T CB -0.451 68.304 68.868 -0.189 0.000 0.883 130 T HN 0.760 nan 8.240 nan 0.000 0.493 131 W N 0.847 122.107 121.300 -0.066 0.000 3.220 131 W HA 0.541 5.201 4.660 -0.000 0.000 0.328 131 W C -0.623 175.849 176.519 -0.078 0.000 1.205 131 W CA -1.365 55.938 57.345 -0.070 0.000 1.773 131 W CB -0.114 29.303 29.460 -0.072 0.000 1.086 131 W HN -0.107 nan 8.180 nan 0.000 0.622 132 D N 1.656 121.926 120.400 -0.216 0.000 2.277 132 D HA 0.317 4.956 4.640 -0.003 0.000 0.250 132 D C -2.162 174.091 176.300 -0.078 0.000 1.032 132 D CA -1.343 52.630 54.000 -0.045 0.000 0.947 132 D CB 1.637 42.418 40.800 -0.033 0.000 1.159 132 D HN -0.188 nan 8.370 nan 0.000 0.460 133 P HA 0.290 nan 4.420 nan 0.000 0.287 133 P C -0.601 176.715 177.300 0.027 0.000 1.296 133 P CA -0.331 62.720 63.100 -0.082 0.000 0.811 133 P CB 0.231 31.832 31.700 -0.165 0.000 1.211 134 Q N -0.407 119.415 119.800 0.036 0.000 2.369 134 Q HA 0.399 4.737 4.340 -0.003 0.000 0.295 134 Q C 0.199 176.343 176.000 0.240 0.000 1.075 134 Q CA 0.068 55.920 55.803 0.081 0.000 0.941 134 Q CB -0.978 27.781 28.738 0.035 0.000 1.260 134 Q HN 0.411 nan 8.270 nan 0.000 0.417 135 V N -0.604 119.378 119.914 0.114 0.000 3.019 135 V HA 0.895 5.013 4.120 -0.003 0.000 0.317 135 V C -2.394 173.606 176.094 -0.157 0.000 1.094 135 V CA -2.256 60.018 62.300 -0.045 0.000 1.000 135 V CB 1.702 33.416 31.823 -0.182 0.000 1.060 135 V HN 0.974 nan 8.190 nan 0.000 0.443 136 P HA 0.431 nan 4.420 nan 0.000 0.278 136 P C -1.202 175.679 177.300 -0.698 0.000 1.258 136 P CA 0.125 62.844 63.100 -0.634 0.000 0.811 136 P CB 0.753 31.969 31.700 -0.806 0.000 1.063 137 H N -1.108 117.822 119.070 -0.232 0.000 3.008 137 H HA 0.560 5.114 4.556 -0.003 0.000 0.354 137 H C -0.984 174.511 175.328 0.279 0.000 1.252 137 H CA -1.139 54.934 56.048 0.040 0.000 1.117 137 H CB 0.971 30.748 29.762 0.024 0.000 1.857 137 H HN 0.191 nan 8.280 nan 0.000 0.547 138 I N 1.122 121.927 120.570 0.392 0.000 2.385 138 I HA 0.475 4.643 4.170 -0.003 0.000 0.294 138 I C 0.423 176.570 176.117 0.049 0.000 0.988 138 I CA -0.381 60.923 61.300 0.007 0.000 1.265 138 I CB 1.783 39.723 38.000 -0.100 0.000 1.388 138 I HN 0.752 nan 8.210 nan 0.000 0.480 139 G N 6.247 115.019 108.800 -0.048 0.000 2.620 139 G HA2 0.710 4.668 3.960 -0.003 0.000 0.301 139 G HA3 0.710 4.668 3.960 -0.003 0.000 0.301 139 G C -1.044 173.817 174.900 -0.064 0.000 1.347 139 G CA -0.492 44.606 45.100 -0.003 0.000 0.971 139 G HN 0.476 nan 8.290 nan 0.000 0.488 140 I N 2.131 122.671 120.570 -0.050 0.000 2.337 140 I HA 0.205 4.373 4.170 -0.003 0.000 0.285 140 I C -0.943 175.106 176.117 -0.114 0.000 1.041 140 I CA -0.740 60.518 61.300 -0.070 0.000 1.199 140 I CB 1.453 39.473 38.000 0.034 0.000 1.370 140 I HN 0.229 nan 8.210 nan 0.000 0.470 141 D N 6.916 127.192 120.400 -0.206 0.000 2.317 141 D HA 0.240 4.878 4.640 -0.003 0.000 0.234 141 D C -0.216 176.016 176.300 -0.114 0.000 1.112 141 D CA -0.127 53.771 54.000 -0.171 0.000 0.840 141 D CB 2.273 42.996 40.800 -0.128 0.000 1.078 141 D HN 0.069 nan 8.370 nan 0.000 0.486 142 V N 3.972 123.878 119.914 -0.014 0.000 2.257 142 V HA 0.174 4.292 4.120 -0.003 0.000 0.269 142 V C 0.378 176.511 176.094 0.064 0.000 1.040 142 V CA -0.832 61.551 62.300 0.138 0.000 0.813 142 V CB 0.033 31.959 31.823 0.172 0.000 1.065 142 V HN 0.538 nan 8.190 nan 0.000 0.457 143 N N 1.728 120.523 118.700 0.158 0.000 2.776 143 N HA -0.176 4.562 4.740 -0.003 0.000 0.250 143 N C -0.029 175.481 175.510 0.001 0.000 1.112 143 N CA 1.508 54.637 53.050 0.133 0.000 0.733 143 N CB -0.752 37.737 38.487 0.003 0.000 1.097 143 N HN 0.837 nan 8.380 nan 0.000 0.558 144 S N -1.510 114.011 115.700 -0.298 0.000 2.580 144 S HA 0.420 4.888 4.470 -0.003 0.000 0.281 144 S C 0.785 174.635 174.600 -1.249 0.000 1.129 144 S CA -0.194 57.607 58.200 -0.664 0.000 0.862 144 S CB 0.586 63.559 63.200 -0.378 0.000 1.090 144 S HN 0.116 nan 8.310 nan 0.000 0.451 145 I N 1.559 121.349 120.570 -1.299 0.000 3.291 145 I HA 0.206 4.374 4.170 -0.003 0.000 0.279 145 I C 0.764 176.436 176.117 -0.741 0.000 1.294 145 I CA 0.095 60.718 61.300 -1.128 0.000 1.428 145 I CB -1.284 36.127 38.000 -0.983 0.000 1.070 145 I HN 0.512 nan 8.210 nan 0.000 0.478 146 V N 2.264 121.798 119.914 -0.632 0.000 2.353 146 V HA 0.251 4.369 4.120 -0.003 0.000 0.264 146 V C 0.743 176.699 176.094 -0.229 0.000 1.049 146 V CA -0.353 61.743 62.300 -0.341 0.000 0.896 146 V CB 0.175 31.845 31.823 -0.256 0.000 1.025 146 V HN 0.510 nan 8.190 nan 0.000 0.475 147 S N 3.449 119.064 115.700 -0.142 0.000 2.549 147 S HA 0.027 4.495 4.470 -0.003 0.000 0.286 147 S C 1.445 175.998 174.600 -0.078 0.000 1.314 147 S CA 0.078 58.214 58.200 -0.106 0.000 1.062 147 S CB 0.973 64.131 63.200 -0.070 0.000 0.865 147 S HN 1.002 nan 8.310 nan 0.000 0.498 148 S N 1.071 116.740 115.700 -0.053 0.000 2.489 148 S HA 0.150 4.618 4.470 -0.003 0.000 0.228 148 S C 0.445 175.038 174.600 -0.012 0.000 0.995 148 S CA 0.378 58.563 58.200 -0.025 0.000 0.934 148 S CB -0.024 63.178 63.200 0.003 0.000 0.771 148 S HN 0.515 nan 8.310 nan 0.000 0.522 149 K N 1.463 121.855 120.400 -0.013 0.000 2.543 149 K HA 0.426 4.744 4.320 -0.003 0.000 0.255 149 K C -1.251 175.337 176.600 -0.019 0.000 0.934 149 K CA -0.005 56.279 56.287 -0.004 0.000 0.810 149 K CB 2.267 34.782 32.500 0.025 0.000 1.315 149 K HN 0.394 nan 8.250 nan 0.000 0.433 150 T N -0.516 114.021 114.554 -0.027 0.000 2.896 150 T HA 0.758 5.106 4.350 -0.003 0.000 0.297 150 T C -1.277 173.438 174.700 0.024 0.000 1.108 150 T CA -0.902 61.174 62.100 -0.040 0.000 1.004 150 T CB 1.741 70.492 68.868 -0.194 0.000 1.159 150 T HN 0.308 nan 8.240 nan 0.000 0.499 151 L N 1.938 123.216 121.223 0.091 0.000 2.516 151 L HA 0.433 4.771 4.340 -0.003 0.000 0.267 151 L C -0.735 176.287 176.870 0.254 0.000 0.957 151 L CA -0.499 54.441 54.840 0.166 0.000 0.860 151 L CB 1.831 43.993 42.059 0.173 0.000 1.265 151 L HN 1.039 nan 8.230 nan 0.000 0.403 152 H N 5.038 124.194 119.070 0.144 0.000 2.803 152 H HA 0.378 4.932 4.556 -0.004 0.000 0.330 152 H C -1.547 173.841 175.328 0.099 0.000 1.057 152 H CA 0.227 56.338 56.048 0.104 0.000 1.458 152 H CB 0.726 30.517 29.762 0.049 0.000 1.470 152 H HN 0.577 nan 8.280 nan 0.000 0.560 153 F N 2.270 121.849 119.950 -0.619 0.000 2.588 153 F HA 0.332 4.858 4.527 -0.001 0.000 0.310 153 F C -0.898 174.569 175.800 -0.555 0.000 1.082 153 F CA -1.203 56.339 58.000 -0.763 0.000 0.929 153 F CB 1.327 39.667 39.000 -1.100 0.000 1.254 153 F HN 0.399 nan 8.300 nan 0.000 0.455 154 Q N 3.465 123.210 119.800 -0.091 0.000 2.294 154 Q HA 0.377 4.715 4.340 -0.003 0.000 0.257 154 Q C -1.114 174.933 176.000 0.079 0.000 0.955 154 Q CA -0.938 54.847 55.803 -0.030 0.000 0.936 154 Q CB 1.433 30.260 28.738 0.147 0.000 1.188 154 Q HN 0.879 nan 8.270 nan 0.000 0.420 155 L N 3.901 125.086 121.223 -0.063 0.000 2.349 155 L HA 0.184 4.522 4.340 -0.003 0.000 0.275 155 L C -0.524 176.219 176.870 -0.212 0.000 1.115 155 L CA 0.234 55.100 54.840 0.043 0.000 0.820 155 L CB 0.933 43.067 42.059 0.125 0.000 1.135 155 L HN 0.475 nan 8.230 nan 0.000 0.445 156 E N 4.312 124.166 120.200 -0.577 0.000 2.046 156 E HA 0.133 4.482 4.350 -0.003 0.000 0.279 156 E C -0.640 175.865 176.600 -0.158 0.000 0.989 156 E CA -0.104 56.037 56.400 -0.431 0.000 0.798 156 E CB 0.514 29.816 29.700 -0.663 0.000 1.086 156 E HN 0.625 nan 8.360 nan 0.000 0.399 157 N N 1.040 119.701 118.700 -0.064 0.000 2.411 157 N HA 0.031 4.770 4.740 -0.003 0.000 0.265 157 N C 1.015 176.537 175.510 0.020 0.000 1.266 157 N CA 0.777 53.828 53.050 0.003 0.000 0.889 157 N CB 0.247 38.731 38.487 -0.005 0.000 1.069 157 N HN 0.682 nan 8.380 nan 0.000 0.476 158 G N 2.068 110.906 108.800 0.064 0.000 2.166 158 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.260 158 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.260 158 G C 0.373 175.324 174.900 0.084 0.000 0.986 158 G CA 0.139 45.282 45.100 0.071 0.000 0.683 158 G HN 0.825 nan 8.290 nan 0.000 0.527 159 G N -1.334 107.523 108.800 0.095 0.000 2.462 159 G HA2 0.656 4.614 3.960 -0.003 0.000 0.319 159 G HA3 0.656 4.614 3.960 -0.003 0.000 0.319 159 G C -0.045 174.968 174.900 0.189 0.000 1.171 159 G CA -0.064 45.106 45.100 0.118 0.000 0.920 159 G HN 0.908 nan 8.290 nan 0.000 0.499 160 V N 0.882 120.891 119.914 0.157 0.000 2.432 160 V HA 0.533 4.651 4.120 -0.003 0.000 0.271 160 V C 0.792 176.859 176.094 -0.044 0.000 1.046 160 V CA -0.597 61.745 62.300 0.070 0.000 0.945 160 V CB 0.484 32.343 31.823 0.060 0.000 0.992 160 V HN 0.951 nan 8.190 nan 0.000 0.471 161 A N 5.070 127.645 122.820 -0.408 0.000 2.306 161 A HA 0.633 4.951 4.320 -0.003 0.000 0.314 161 A C 0.004 177.083 177.584 -0.843 0.000 1.164 161 A CA -0.718 50.712 52.037 -1.010 0.000 0.822 161 A CB 0.487 18.326 19.000 -1.937 0.000 1.130 161 A HN 0.794 nan 8.150 nan 0.000 0.496 162 N N 1.278 119.507 118.700 -0.785 0.000 2.443 162 N HA 0.443 5.181 4.740 -0.003 0.000 0.269 162 N C -1.338 173.835 175.510 -0.562 0.000 0.985 162 N CA -0.161 52.572 53.050 -0.528 0.000 0.921 162 N CB 2.000 40.252 38.487 -0.393 0.000 1.195 162 N HN 0.343 nan 8.380 nan 0.000 0.492 163 V N 2.234 121.796 119.914 -0.587 0.000 2.667 163 V HA 0.537 4.655 4.120 -0.003 0.000 0.308 163 V C -0.026 175.818 176.094 -0.416 0.000 1.048 163 V CA -0.660 61.288 62.300 -0.587 0.000 0.928 163 V CB 2.220 33.423 31.823 -1.033 0.000 1.004 163 V HN 0.269 nan 8.190 nan 0.000 0.444 164 V N 5.439 125.211 119.914 -0.238 0.000 2.623 164 V HA 0.540 4.658 4.120 -0.003 0.000 0.304 164 V C -0.676 175.374 176.094 -0.074 0.000 1.054 164 V CA -0.332 61.886 62.300 -0.136 0.000 0.882 164 V CB 1.879 33.643 31.823 -0.099 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.366 124.906 120.570 -0.049 0.000 2.439 165 I HA 0.517 4.685 4.170 -0.003 0.000 0.283 165 I C -0.373 175.699 176.117 -0.076 0.000 1.023 165 I CA -0.462 60.834 61.300 -0.008 0.000 1.100 165 I CB 1.737 39.750 38.000 0.021 0.000 1.238 165 I HN 0.504 nan 8.210 nan 0.000 0.445 166 K N 5.650 125.984 120.400 -0.110 0.000 2.292 166 K HA 0.462 4.780 4.320 -0.003 0.000 0.257 166 K C -1.802 174.655 176.600 -0.238 0.000 0.940 166 K CA -0.675 55.480 56.287 -0.221 0.000 0.811 166 K CB 1.872 34.279 32.500 -0.154 0.000 1.120 166 K HN 0.438 nan 8.250 nan 0.000 0.428 167 Y N 3.192 123.093 120.300 -0.664 0.000 2.338 167 Y HA 0.328 4.876 4.550 -0.003 0.000 0.333 167 Y C -1.336 174.335 175.900 -0.380 0.000 0.968 167 Y CA -1.154 56.610 58.100 -0.562 0.000 1.123 167 Y CB 1.418 39.339 38.460 -0.898 0.000 1.165 167 Y HN 0.574 nan 8.280 nan 0.000 0.452 168 D N 5.343 125.287 120.400 -0.760 0.000 2.443 168 D HA 0.251 4.889 4.640 -0.003 0.000 0.221 168 D C 1.217 177.041 176.300 -0.794 0.000 1.097 168 D CA 0.626 54.254 54.000 -0.621 0.000 0.865 168 D CB 1.685 42.284 40.800 -0.335 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.309 120.589 115.700 -0.700 0.000 2.378 169 S HA -0.183 4.285 4.470 -0.003 0.000 0.229 169 S C 0.075 174.528 174.600 -0.245 0.000 1.052 169 S CA 1.522 59.467 58.200 -0.426 0.000 1.084 169 S CB -1.096 62.008 63.200 -0.158 0.000 0.950 169 S HN 0.378 nan 8.310 nan 0.000 0.440 170 P HA -0.093 nan 4.420 nan 0.000 0.215 170 P C 1.317 178.553 177.300 -0.106 0.000 1.153 170 P CA 2.241 65.269 63.100 -0.119 0.000 0.853 170 P CB -0.490 31.148 31.700 -0.103 0.000 0.788 171 T N -4.724 109.746 114.554 -0.140 0.000 3.040 171 T HA 0.210 4.558 4.350 -0.003 0.000 0.250 171 T C 0.818 175.476 174.700 -0.069 0.000 1.058 171 T CA -0.323 61.722 62.100 -0.091 0.000 0.988 171 T CB -0.567 68.250 68.868 -0.084 0.000 0.993 171 T HN 0.063 nan 8.240 nan 0.000 0.519 172 K N 0.869 121.193 120.400 -0.126 0.000 3.069 172 K HA -0.131 4.187 4.320 -0.003 0.000 0.267 172 K C -0.610 176.081 176.600 0.151 0.000 1.082 172 K CA 0.359 56.667 56.287 0.036 0.000 0.782 172 K CB -1.987 30.581 32.500 0.114 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.743 122.317 120.570 0.005 0.000 2.297 173 I HA 0.147 4.315 4.170 -0.003 0.000 0.291 173 I C 0.075 176.298 176.117 0.175 0.000 1.033 173 I CA -0.930 60.415 61.300 0.076 0.000 1.253 173 I CB 0.750 38.746 38.000 -0.007 0.000 1.396 173 I HN 0.044 nan 8.210 nan 0.000 0.476 174 L N 7.861 129.241 121.223 0.262 0.000 2.275 174 L HA 0.450 4.789 4.340 -0.003 0.000 0.288 174 L C -0.493 176.466 176.870 0.149 0.000 1.046 174 L CA 0.179 55.178 54.840 0.264 0.000 0.805 174 L CB 1.018 43.245 42.059 0.280 0.000 1.193 174 L HN 0.548 nan 8.230 nan 0.000 0.426 175 N N 3.430 122.186 118.700 0.093 0.000 2.238 175 N HA 0.706 5.444 4.740 -0.003 0.000 0.302 175 N C -1.897 173.646 175.510 0.054 0.000 1.072 175 N CA -0.511 52.573 53.050 0.057 0.000 0.792 175 N CB 2.125 40.619 38.487 0.012 0.000 1.425 175 N HN 0.325 nan 8.380 nan 0.000 0.478 176 V N 2.507 122.454 119.914 0.055 0.000 2.525 176 V HA 0.497 4.615 4.120 -0.003 0.000 0.299 176 V C -0.769 175.347 176.094 0.036 0.000 1.034 176 V CA -0.772 61.559 62.300 0.052 0.000 0.863 176 V CB 1.621 33.480 31.823 0.060 0.000 0.999 176 V HN 0.478 nan 8.190 nan 0.000 0.423 177 V N 5.991 125.909 119.914 0.006 0.000 2.409 177 V HA 0.545 4.664 4.120 -0.003 0.000 0.291 177 V C -0.633 175.426 176.094 -0.058 0.000 1.020 177 V CA -0.596 61.696 62.300 -0.014 0.000 0.848 177 V CB 1.781 33.579 31.823 -0.043 0.000 0.990 177 V HN 0.668 nan 8.190 nan 0.000 0.430 178 L N 5.152 126.353 121.223 -0.036 0.000 2.333 178 L HA 0.974 5.312 4.340 -0.003 0.000 0.280 178 L C -0.155 176.591 176.870 -0.207 0.000 1.004 178 L CA -0.357 54.383 54.840 -0.165 0.000 0.820 178 L CB 1.274 43.262 42.059 -0.118 0.000 1.247 178 L HN 0.768 nan 8.230 nan 0.000 0.416 179 A N 4.563 127.101 122.820 -0.469 0.000 2.422 179 A HA 0.754 5.073 4.320 -0.003 0.000 0.302 179 A C -1.588 175.560 177.584 -0.726 0.000 1.041 179 A CA -0.339 51.420 52.037 -0.463 0.000 0.708 179 A CB 0.802 19.544 19.000 -0.431 0.000 1.257 179 A HN 0.566 nan 8.150 nan 0.000 0.414 180 F N 1.939 121.756 119.950 -0.221 0.000 2.311 180 F HA 0.329 4.855 4.527 -0.002 0.000 0.371 180 F C 1.197 176.924 175.800 -0.122 0.000 1.083 180 F CA 0.034 57.934 58.000 -0.167 0.000 1.113 180 F CB 1.162 40.157 39.000 -0.008 0.000 1.349 180 F HN 0.891 nan 8.300 nan 0.000 0.470 181 H N 0.033 119.156 119.070 0.089 0.000 2.357 181 H HA -0.155 4.399 4.556 -0.003 0.000 0.301 181 H C 2.205 177.577 175.328 0.072 0.000 1.082 181 H CA 1.535 57.615 56.048 0.053 0.000 1.342 181 H CB 0.215 29.983 29.762 0.010 0.000 1.389 181 H HN 0.559 nan 8.280 nan 0.000 0.511 182 S N 0.263 116.088 115.700 0.208 0.000 2.520 182 S HA -0.100 4.369 4.470 -0.003 0.000 0.249 182 S C 1.611 176.276 174.600 0.108 0.000 0.983 182 S CA 1.260 59.541 58.200 0.135 0.000 0.958 182 S CB -0.238 63.031 63.200 0.115 0.000 0.750 182 S HN 0.194 nan 8.310 nan 0.000 0.527 183 V N -0.712 119.280 119.914 0.129 0.000 3.497 183 V HA 0.510 4.628 4.120 -0.003 0.000 0.272 183 V C 1.389 177.537 176.094 0.091 0.000 1.474 183 V CA 0.072 62.429 62.300 0.094 0.000 1.025 183 V CB -0.153 31.718 31.823 0.080 0.000 0.820 183 V HN 0.620 nan 8.190 nan 0.000 0.437 184 G N 2.487 111.355 108.800 0.113 0.000 2.203 184 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.231 184 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.231 184 G C 0.155 175.085 174.900 0.050 0.000 1.058 184 G CA 0.339 45.489 45.100 0.083 0.000 0.781 184 G HN 0.789 nan 8.290 nan 0.000 0.496 185 T N -2.576 112.018 114.554 0.066 0.000 2.856 185 T HA 0.791 5.139 4.350 -0.003 0.000 0.283 185 T C -0.412 174.203 174.700 -0.141 0.000 1.008 185 T CA -0.743 61.337 62.100 -0.034 0.000 0.997 185 T CB 3.233 72.156 68.868 0.092 0.000 0.992 185 T HN 0.965 nan 8.240 nan 0.000 0.454 186 V N 2.696 122.393 119.914 -0.362 0.000 2.760 186 V HA 0.524 4.642 4.120 -0.003 0.000 0.309 186 V C -1.597 174.186 176.094 -0.519 0.000 1.077 186 V CA -1.015 61.098 62.300 -0.311 0.000 0.910 186 V CB 1.640 33.374 31.823 -0.149 0.000 1.008 186 V HN 0.950 nan 8.190 nan 0.000 0.424 187 Y N 1.439 121.743 120.300 0.006 0.000 2.391 187 Y HA 0.690 5.238 4.550 -0.003 0.000 0.341 187 Y C 0.300 176.205 175.900 0.009 0.000 0.965 187 Y CA -0.613 57.510 58.100 0.039 0.000 1.067 187 Y CB 2.387 40.883 38.460 0.059 0.000 1.199 187 Y HN 0.575 nan 8.280 nan 0.000 0.450 188 T N 4.785 119.433 114.554 0.155 0.000 2.879 188 T HA 0.658 5.006 4.350 -0.003 0.000 0.290 188 T C -1.997 172.762 174.700 0.100 0.000 0.993 188 T CA -0.508 61.648 62.100 0.092 0.000 0.975 188 T CB 0.501 69.396 68.868 0.045 0.000 0.981 188 T HN 0.531 nan 8.240 nan 0.000 0.439 189 L N 4.764 126.036 121.223 0.082 0.000 2.410 189 L HA 0.880 5.219 4.340 -0.003 0.000 0.270 189 L C -1.113 175.797 176.870 0.065 0.000 0.983 189 L CA -0.026 54.860 54.840 0.076 0.000 0.822 189 L CB 2.238 44.340 42.059 0.072 0.000 1.285 189 L HN 0.719 nan 8.230 nan 0.000 0.409 190 S N 4.239 119.977 115.700 0.064 0.000 2.540 190 S HA 0.679 5.147 4.470 -0.003 0.000 0.275 190 S C -1.161 173.482 174.600 0.073 0.000 1.123 190 S CA -0.897 57.345 58.200 0.070 0.000 0.907 190 S CB 1.712 64.944 63.200 0.053 0.000 1.081 190 S HN 0.787 nan 8.310 nan 0.000 0.476 191 N N 0.972 119.729 118.700 0.096 0.000 2.610 191 N HA 0.467 5.205 4.740 -0.003 0.000 0.264 191 N C -1.524 174.057 175.510 0.119 0.000 1.348 191 N CA -0.652 52.454 53.050 0.093 0.000 0.819 191 N CB 1.714 40.257 38.487 0.092 0.000 1.521 191 N HN 0.649 nan 8.380 nan 0.000 0.497 192 I N 1.830 122.461 120.570 0.103 0.000 2.441 192 I HA 0.237 4.405 4.170 -0.003 0.000 0.287 192 I C -0.379 175.820 176.117 0.137 0.000 1.049 192 I CA -0.405 60.965 61.300 0.118 0.000 1.381 192 I CB 1.273 39.321 38.000 0.080 0.000 1.409 192 I HN 0.122 nan 8.210 nan 0.000 0.523 193 V N 5.375 125.396 119.914 0.179 0.000 2.623 193 V HA 0.175 4.293 4.120 -0.003 0.000 0.304 193 V C -0.521 175.653 176.094 0.134 0.000 1.054 193 V CA -0.648 61.733 62.300 0.135 0.000 0.882 193 V CB 2.058 33.936 31.823 0.091 0.000 1.002 193 V HN 0.620 nan 8.190 nan 0.000 0.424 194 D N 4.462 124.912 120.400 0.084 0.000 2.564 194 D HA 0.270 4.908 4.640 -0.003 0.000 0.226 194 D C 1.325 177.645 176.300 0.033 0.000 1.149 194 D CA -0.073 53.973 54.000 0.077 0.000 0.994 194 D CB 0.648 41.466 40.800 0.029 0.000 1.029 194 D HN 0.483 nan 8.370 nan 0.000 0.517 195 L N 1.881 123.126 121.223 0.038 0.000 2.054 195 L HA -0.263 4.075 4.340 -0.003 0.000 0.220 195 L C 2.430 179.300 176.870 -0.001 0.000 1.081 195 L CA 1.454 56.319 54.840 0.043 0.000 0.780 195 L CB -0.285 41.792 42.059 0.030 0.000 0.893 195 L HN 0.364 nan 8.230 nan 0.000 0.438 196 K N -0.076 120.210 120.400 -0.190 0.000 2.148 196 K HA -0.245 4.073 4.320 -0.003 0.000 0.204 196 K C 2.070 178.344 176.600 -0.543 0.000 1.050 196 K CA 1.541 57.425 56.287 -0.670 0.000 0.942 196 K CB 0.021 32.152 32.500 -0.614 0.000 0.724 196 K HN 0.386 nan 8.250 nan 0.000 0.446 197 Q N -0.133 119.519 119.800 -0.247 0.000 2.331 197 Q HA -0.052 4.286 4.340 -0.003 0.000 0.203 197 Q C 0.845 176.785 176.000 -0.100 0.000 0.944 197 Q CA 0.689 56.395 55.803 -0.161 0.000 0.892 197 Q CB 0.463 29.144 28.738 -0.095 0.000 0.983 197 Q HN 0.235 nan 8.270 nan 0.000 0.482 198 E N -0.616 119.544 120.200 -0.066 0.000 2.474 198 E HA 0.029 4.378 4.350 -0.003 0.000 0.194 198 E C -0.434 176.010 176.600 -0.261 0.000 1.041 198 E CA 0.275 56.600 56.400 -0.126 0.000 0.874 198 E CB 0.505 30.138 29.700 -0.112 0.000 0.914 198 E HN 0.269 nan 8.360 nan 0.000 0.498 199 F N 0.880 120.837 119.950 0.013 0.000 2.576 199 F HA 0.210 4.735 4.527 -0.003 0.000 0.365 199 F C -1.727 174.210 175.800 0.229 0.000 1.506 199 F CA -1.397 56.686 58.000 0.140 0.000 1.113 199 F CB 1.502 40.630 39.000 0.214 0.000 1.293 199 F HN -0.125 nan 8.300 nan 0.000 0.540 200 P HA -0.056 nan 4.420 nan 0.000 0.239 200 P C 0.328 177.867 177.300 0.398 0.000 1.184 200 P CA 1.104 64.362 63.100 0.264 0.000 0.760 200 P CB 0.383 32.131 31.700 0.080 0.000 0.884 201 N N -0.423 118.491 118.700 0.357 0.000 2.282 201 N HA 0.084 4.822 4.740 -0.003 0.000 0.185 201 N C 0.760 176.436 175.510 0.276 0.000 1.099 201 N CA 0.483 53.698 53.050 0.275 0.000 0.878 201 N CB 0.635 39.238 38.487 0.192 0.000 0.993 201 N HN 0.185 nan 8.380 nan 0.000 0.481 202 S N 0.265 116.180 115.700 0.359 0.000 2.668 202 S HA 0.386 4.854 4.470 -0.003 0.000 0.277 202 S C 0.393 175.074 174.600 0.135 0.000 1.170 202 S CA -0.617 57.729 58.200 0.243 0.000 0.994 202 S CB 1.165 64.513 63.200 0.248 0.000 1.051 202 S HN -0.042 nan 8.310 nan 0.000 0.484 203 E N 0.711 120.753 120.200 -0.263 0.000 2.418 203 E HA 0.014 4.363 4.350 -0.003 0.000 0.197 203 E C -0.757 175.437 176.600 -0.677 0.000 1.026 203 E CA 0.673 56.482 56.400 -0.985 0.000 0.862 203 E CB 0.120 29.150 29.700 -1.117 0.000 0.799 203 E HN 0.762 nan 8.360 nan 0.000 0.518 204 W N 0.598 121.784 121.300 -0.191 0.000 2.627 204 W HA 0.442 5.100 4.660 -0.003 0.000 0.339 204 W C -0.412 176.048 176.519 -0.099 0.000 1.058 204 W CA -0.889 56.382 57.345 -0.124 0.000 1.223 204 W CB 1.309 30.713 29.460 -0.094 0.000 1.389 204 W HN -0.310 nan 8.180 nan 0.000 0.541 205 V N -0.015 119.954 119.914 0.092 0.000 3.087 205 V HA 0.565 4.683 4.120 -0.003 0.000 0.306 205 V C -0.880 175.204 176.094 -0.017 0.000 1.187 205 V CA -1.212 61.072 62.300 -0.027 0.000 0.999 205 V CB 1.844 33.491 31.823 -0.294 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.244 119.931 118.700 -0.022 0.000 2.498 206 N HA 0.653 5.391 4.740 -0.003 0.000 0.287 206 N C -0.878 174.510 175.510 -0.204 0.000 1.097 206 N CA -0.166 52.852 53.050 -0.053 0.000 0.973 206 N CB 2.060 40.545 38.487 -0.003 0.000 1.153 206 N HN 0.679 nan 8.380 nan 0.000 0.472 207 V N 0.668 120.432 119.914 -0.249 0.000 2.513 207 V HA 0.853 4.971 4.120 -0.003 0.000 0.299 207 V C 0.626 176.475 176.094 -0.410 0.000 1.035 207 V CA -0.435 61.608 62.300 -0.428 0.000 0.889 207 V CB 1.510 33.102 31.823 -0.386 0.000 0.988 207 V HN 0.846 nan 8.190 nan 0.000 0.440 208 G N 3.347 111.569 108.800 -0.964 0.000 2.559 208 G HA2 0.631 4.590 3.960 -0.003 0.000 0.291 208 G HA3 0.631 4.590 3.960 -0.003 0.000 0.291 208 G C -1.960 172.353 174.900 -0.977 0.000 1.424 208 G CA -0.755 43.869 45.100 -0.793 0.000 0.786 208 G HN 0.577 nan 8.290 nan 0.000 0.485 209 L N 0.331 121.203 121.223 -0.584 0.000 2.330 209 L HA 0.861 5.199 4.340 -0.003 0.000 0.271 209 L C 0.302 177.161 176.870 -0.019 0.000 1.013 209 L CA -0.914 53.680 54.840 -0.411 0.000 0.816 209 L CB 2.105 43.727 42.059 -0.727 0.000 1.287 209 L HN 0.634 nan 8.230 nan 0.000 0.435 210 S N 0.788 116.487 115.700 -0.003 0.000 2.550 210 S HA 0.913 5.381 4.470 -0.003 0.000 0.270 210 S C -1.594 172.932 174.600 -0.122 0.000 1.145 210 S CA -0.100 58.080 58.200 -0.034 0.000 0.852 210 S CB 1.969 65.124 63.200 -0.074 0.000 1.119 210 S HN 0.881 nan 8.310 nan 0.000 0.465 211 A N 1.544 124.282 122.820 -0.136 0.000 2.602 211 A HA 0.971 5.289 4.320 -0.003 0.000 0.290 211 A C -0.596 176.940 177.584 -0.080 0.000 1.114 211 A CA -0.285 51.612 52.037 -0.233 0.000 0.683 211 A CB 1.399 20.179 19.000 -0.367 0.000 1.281 211 A HN 1.745 nan 8.150 nan 0.000 0.416 212 T N -1.621 112.912 114.554 -0.035 0.000 2.942 212 T HA 0.731 5.080 4.350 -0.003 0.000 0.327 212 T C -0.363 174.466 174.700 0.215 0.000 1.360 212 T CA 0.028 62.186 62.100 0.097 0.000 1.055 212 T CB 1.119 70.017 68.868 0.050 0.000 1.261 212 T HN 1.709 nan 8.240 nan 0.000 0.485 213 T N -0.393 114.270 114.554 0.182 0.000 2.952 213 T HA 0.785 5.134 4.350 -0.003 0.000 0.286 213 T C 1.090 175.860 174.700 0.116 0.000 1.024 213 T CA -0.364 61.830 62.100 0.156 0.000 1.029 213 T CB 1.008 69.956 68.868 0.133 0.000 1.094 213 T HN 1.211 nan 8.240 nan 0.000 0.515 214 G N -0.383 108.442 108.800 0.042 0.000 2.945 214 G HA2 0.095 4.053 3.960 -0.003 0.000 0.248 214 G HA3 0.095 4.053 3.960 -0.003 0.000 0.248 214 G C -0.227 174.786 174.900 0.188 0.000 1.250 214 G CA -0.141 44.937 45.100 -0.037 0.000 0.886 214 G HN 0.737 nan 8.290 nan 0.000 0.609 215 Y N -0.842 119.398 120.300 -0.100 0.000 2.462 215 Y HA 0.244 4.791 4.550 -0.004 0.000 0.261 215 Y C 1.472 177.241 175.900 -0.218 0.000 1.146 215 Y CA 0.054 58.130 58.100 -0.040 0.000 1.283 215 Y CB 0.152 38.581 38.460 -0.052 0.000 1.090 215 Y HN 0.518 nan 8.280 nan 0.000 0.526 216 Q N 0.480 120.125 119.800 -0.259 0.000 2.433 216 Q HA 0.539 4.877 4.340 -0.003 0.000 0.279 216 Q C -0.310 175.149 176.000 -0.901 0.000 1.105 216 Q CA -0.737 54.714 55.803 -0.586 0.000 0.815 216 Q CB 1.596 30.126 28.738 -0.346 0.000 1.403 216 Q HN 0.084 nan 8.270 nan 0.000 0.435 217 K N 1.963 121.610 120.400 -1.255 0.000 2.484 217 K HA 0.014 4.333 4.320 -0.003 0.000 0.280 217 K C 0.215 176.529 176.600 -0.476 0.000 1.013 217 K CA 0.639 56.287 56.287 -1.065 0.000 1.029 217 K CB -0.439 nan 32.500 nan 0.000 0.902 217 K HN 0.878 nan 8.250 nan 0.000 0.481 218 N N -1.537 117.002 118.700 -0.268 0.000 2.936 218 N HA -0.154 4.584 4.740 -0.003 0.000 0.236 218 N C 0.275 175.631 175.510 -0.256 0.000 0.930 218 N CA 1.521 54.334 53.050 -0.395 0.000 0.966 218 N CB -1.604 36.482 38.487 -0.668 0.000 1.090 218 N HN 1.237 nan 8.380 nan 0.000 0.592 219 A N 0.068 122.774 122.820 -0.190 0.000 3.168 219 A HA 0.660 4.978 4.320 -0.003 0.000 0.260 219 A C 0.640 178.192 177.584 -0.053 0.000 1.598 219 A CA 0.575 52.518 52.037 -0.156 0.000 1.285 219 A CB -0.473 18.372 19.000 -0.257 0.000 1.149 219 A HN 0.506 nan 8.150 nan 0.000 0.630 220 V N 0.101 120.031 119.914 0.027 0.000 3.130 220 V HA 0.939 5.057 4.120 -0.003 0.000 0.310 220 V C -0.596 175.538 176.094 0.066 0.000 1.158 220 V CA -0.767 61.575 62.300 0.070 0.000 1.029 220 V CB 1.901 33.797 31.823 0.121 0.000 1.057 220 V HN 0.712 nan 8.190 nan 0.000 0.436 221 E N 0.950 121.119 120.200 -0.051 0.000 2.430 221 E HA 0.652 5.000 4.350 -0.003 0.000 0.279 221 E C -0.807 175.568 176.600 -0.375 0.000 1.003 221 E CA -0.256 56.058 56.400 -0.144 0.000 0.801 221 E CB 1.827 31.461 29.700 -0.110 0.000 1.313 221 E HN 0.935 nan 8.360 nan 0.000 0.459 222 T N -1.045 113.343 114.554 -0.277 0.000 2.909 222 T HA 0.396 4.744 4.350 -0.003 0.000 0.289 222 T C -0.518 173.987 174.700 -0.324 0.000 1.005 222 T CA -0.493 61.462 62.100 -0.241 0.000 1.084 222 T CB 0.414 69.244 68.868 -0.062 0.000 0.975 222 T HN 0.555 nan 8.240 nan 0.000 0.509 223 H N 0.749 119.840 119.070 0.036 0.000 2.854 223 H HA 0.384 4.938 4.556 -0.003 0.000 0.275 223 H C -0.624 174.714 175.328 0.016 0.000 1.198 223 H CA -0.655 55.402 56.048 0.015 0.000 1.489 223 H CB 0.806 30.554 29.762 -0.024 0.000 1.519 223 H HN 0.660 nan 8.280 nan 0.000 0.503 224 E N 3.021 123.326 120.200 0.174 0.000 2.171 224 E HA 0.328 4.676 4.350 -0.003 0.000 0.271 224 E C -0.462 176.252 176.600 0.189 0.000 0.916 224 E CA -0.893 55.589 56.400 0.136 0.000 0.774 224 E CB 2.106 31.885 29.700 0.132 0.000 1.128 224 E HN 0.347 nan 8.360 nan 0.000 0.403 225 I N 4.334 124.982 120.570 0.131 0.000 2.354 225 I HA 0.199 4.368 4.170 -0.003 0.000 0.292 225 I C 0.940 177.275 176.117 0.362 0.000 0.989 225 I CA -0.075 61.362 61.300 0.228 0.000 1.188 225 I CB 1.166 39.214 38.000 0.080 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.349 124.162 120.570 0.406 0.000 2.731 226 I HA -0.033 4.135 4.170 -0.003 0.000 0.260 226 I C 0.876 177.260 176.117 0.445 0.000 1.138 226 I CA 0.662 62.197 61.300 0.393 0.000 1.461 226 I CB 0.211 38.370 38.000 0.264 0.000 1.128 226 I HN 0.696 nan 8.210 nan 0.000 0.438 227 S N -1.264 114.714 115.700 0.463 0.000 2.638 227 S HA 0.538 5.006 4.470 -0.003 0.000 0.274 227 S C -1.905 173.079 174.600 0.640 0.000 1.157 227 S CA -0.608 57.820 58.200 0.379 0.000 0.826 227 S CB 2.619 65.969 63.200 0.251 0.000 1.139 227 S HN 0.241 nan 8.310 nan 0.000 0.474 228 W N 2.081 123.593 121.300 0.353 0.000 3.662 228 W HA 0.520 5.178 4.660 -0.002 0.000 0.308 228 W C -1.373 175.396 176.519 0.417 0.000 1.128 228 W CA -0.332 57.319 57.345 0.510 0.000 1.305 228 W CB 0.782 30.659 29.460 0.695 0.000 1.097 228 W HN 1.116 nan 8.180 nan 0.000 0.393 229 S N 4.294 120.079 115.700 0.142 0.000 2.578 229 S HA 0.902 5.370 4.470 -0.003 0.000 0.301 229 S C -1.207 173.099 174.600 -0.489 0.000 1.091 229 S CA -0.571 57.437 58.200 -0.319 0.000 1.032 229 S CB 2.788 65.878 63.200 -0.183 0.000 1.064 229 S HN 0.630 nan 8.310 nan 0.000 0.508 230 F N 0.429 119.671 119.950 -1.180 0.000 2.643 230 F HA 0.739 5.264 4.527 -0.003 0.000 0.314 230 F C -0.933 174.469 175.800 -0.663 0.000 1.096 230 F CA -0.062 57.376 58.000 -0.937 0.000 0.953 230 F CB 2.218 40.321 39.000 -1.495 0.000 1.345 230 F HN 0.901 nan 8.300 nan 0.000 0.468 231 T N 2.623 116.452 114.554 -1.209 0.000 4.266 231 T HA 0.421 4.770 4.350 -0.003 0.000 0.368 231 T C -1.435 172.860 174.700 -0.676 0.000 0.992 231 T CA -0.128 61.563 62.100 -0.682 0.000 1.044 231 T CB -0.063 68.577 68.868 -0.380 0.000 1.150 231 T HN 1.097 nan 8.240 nan 0.000 0.470 232 S N 2.876 118.365 115.700 -0.353 0.000 2.713 232 S HA 0.912 5.380 4.470 -0.003 0.000 0.283 232 S C 0.166 174.740 174.600 -0.043 0.000 1.161 232 S CA -0.047 58.104 58.200 -0.081 0.000 0.999 232 S CB 1.613 64.904 63.200 0.152 0.000 1.039 232 S HN 1.761 nan 8.310 nan 0.000 0.548 233 S N 0.929 116.623 115.700 -0.009 0.000 2.387 233 S HA 0.502 4.970 4.470 -0.003 0.000 0.211 233 S C -1.066 173.528 174.600 -0.009 0.000 1.055 233 S CA -0.587 57.598 58.200 -0.025 0.000 1.133 233 S CB 0.162 63.329 63.200 -0.055 0.000 1.235 233 S HN 0.872 nan 8.310 nan 0.000 0.425 234 L N 3.118 124.338 121.223 -0.005 0.000 2.261 234 L HA 0.717 5.055 4.340 -0.003 0.000 0.289 234 L C 0.483 177.347 176.870 -0.010 0.000 1.059 234 L CA 0.197 55.035 54.840 -0.004 0.000 0.816 234 L CB 0.705 42.749 42.059 -0.025 0.000 1.191 234 L HN 0.792 nan 8.230 nan 0.000 0.431 235 Q N 3.232 123.027 119.800 -0.008 0.000 2.382 235 Q HA 0.758 5.096 4.340 -0.003 0.000 0.229 235 Q C 0.462 176.461 176.000 -0.002 0.000 1.006 235 Q CA 0.625 56.422 55.803 -0.009 0.000 0.916 235 Q CB 0.212 28.941 28.738 -0.015 0.000 1.235 235 Q HN 1.607 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.198 120.200 -0.003 0.000 2.725 236 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 236 E CA 0.000 56.401 56.400 0.002 0.000 0.976 236 E CB 0.000 nan 29.700 nan 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440