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 1lte_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNQSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.312 62.300 0.021 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 E N 2.461 122.684 120.200 0.037 0.000 2.156 2 E HA 0.802 5.127 4.350 -0.041 0.000 0.279 2 E C -0.698 175.933 176.600 0.051 0.000 0.965 2 E CA -0.612 55.825 56.400 0.062 0.000 0.789 2 E CB 2.193 31.954 29.700 0.103 0.000 1.098 2 E HN 0.476 nan 8.360 nan 0.000 0.397 3 T N 3.534 118.123 114.554 0.058 0.000 2.912 3 T HA 0.574 4.899 4.350 -0.041 0.000 0.288 3 T C -0.635 174.116 174.700 0.084 0.000 1.030 3 T CA -0.712 61.417 62.100 0.049 0.000 1.020 3 T CB 1.044 69.925 68.868 0.021 0.000 1.056 3 T HN 0.592 nan 8.240 nan 0.000 0.480 4 I N 1.328 121.954 120.570 0.093 0.000 2.656 4 I HA 0.692 4.837 4.170 -0.041 0.000 0.292 4 I C -1.136 175.034 176.117 0.089 0.000 1.144 4 I CA -0.211 61.183 61.300 0.157 0.000 1.038 4 I CB 1.841 40.001 38.000 0.267 0.000 1.244 4 I HN 0.677 nan 8.210 nan 0.000 0.420 5 S N 6.325 122.068 115.700 0.071 0.000 2.550 5 S HA 0.871 5.316 4.470 -0.041 0.000 0.270 5 S C -1.530 173.053 174.600 -0.028 0.000 1.145 5 S CA -0.437 57.728 58.200 -0.058 0.000 0.852 5 S CB 1.538 64.691 63.200 -0.078 0.000 1.119 5 S HN 0.643 nan 8.310 nan 0.000 0.465 6 F N -0.085 119.710 119.950 -0.259 0.000 2.703 6 F HA 0.831 5.337 4.527 -0.035 0.000 0.308 6 F C -1.254 174.279 175.800 -0.444 0.000 1.126 6 F CA -0.710 57.030 58.000 -0.434 0.000 0.959 6 F CB 1.151 39.731 39.000 -0.699 0.000 1.297 6 F HN 0.386 nan 8.300 nan 0.000 0.441 7 S N 1.920 117.447 115.700 -0.288 0.000 2.614 7 S HA 0.691 5.136 4.470 -0.041 0.000 0.275 7 S C -1.777 172.589 174.600 -0.390 0.000 1.161 7 S CA -0.455 57.611 58.200 -0.222 0.000 0.969 7 S CB 1.145 64.258 63.200 -0.146 0.000 1.059 7 S HN 0.523 nan 8.310 nan 0.000 0.482 8 F N 1.595 121.581 119.950 0.060 0.000 2.382 8 F HA 0.363 4.859 4.527 -0.052 0.000 0.361 8 F C 1.410 177.102 175.800 -0.180 0.000 1.109 8 F CA -0.610 57.327 58.000 -0.105 0.000 1.031 8 F CB 1.585 40.439 39.000 -0.243 0.000 1.234 8 F HN 0.542 nan 8.300 nan 0.000 0.445 9 S N 1.317 117.014 115.700 -0.005 0.000 2.453 9 S HA -0.049 4.396 4.470 -0.041 0.000 0.231 9 S C 0.434 175.010 174.600 -0.040 0.000 1.005 9 S CA 0.635 58.833 58.200 -0.002 0.000 0.949 9 S CB -0.321 62.883 63.200 0.007 0.000 0.774 9 S HN 0.765 nan 8.310 nan 0.000 0.510 10 E N -0.804 119.324 120.200 -0.120 0.000 2.445 10 E HA 0.445 4.770 4.350 -0.041 0.000 0.279 10 E C -1.721 174.708 176.600 -0.285 0.000 1.018 10 E CA -0.894 55.429 56.400 -0.128 0.000 0.816 10 E CB 0.646 30.369 29.700 0.039 0.000 1.356 10 E HN 0.051 nan 8.360 nan 0.000 0.462 11 F N 0.682 120.730 119.950 0.163 0.000 2.443 11 F HA 0.344 4.843 4.527 -0.046 0.000 0.335 11 F C -0.261 175.589 175.800 0.083 0.000 1.104 11 F CA -0.830 57.227 58.000 0.095 0.000 1.013 11 F CB 1.717 40.724 39.000 0.013 0.000 1.136 11 F HN 0.314 nan 8.300 nan 0.000 0.470 12 E N 3.557 123.896 120.200 0.232 0.000 2.115 12 E HA 0.361 4.686 4.350 -0.041 0.000 0.282 12 E C -2.628 174.045 176.600 0.121 0.000 0.987 12 E CA -2.492 54.001 56.400 0.155 0.000 0.797 12 E CB 0.197 29.985 29.700 0.146 0.000 1.086 12 E HN 0.169 nan 8.360 nan 0.000 0.397 13 P HA 0.081 nan 4.420 nan 0.000 0.265 13 P C 0.833 178.160 177.300 0.045 0.000 1.193 13 P CA 0.690 63.823 63.100 0.056 0.000 0.765 13 P CB 0.698 32.425 31.700 0.046 0.000 0.823 14 G N 1.714 110.530 108.800 0.027 0.000 2.179 14 G HA2 -0.254 3.681 3.960 -0.041 0.000 0.260 14 G HA3 -0.254 3.681 3.960 -0.041 0.000 0.260 14 G C 0.349 175.265 174.900 0.028 0.000 0.977 14 G CA 0.022 45.134 45.100 0.021 0.000 0.641 14 G HN 0.849 nan 8.290 nan 0.000 0.533 15 N N 0.904 119.632 118.700 0.046 0.000 2.492 15 N HA 0.273 4.988 4.740 -0.041 0.000 0.260 15 N C 0.526 176.056 175.510 0.033 0.000 1.215 15 N CA 0.831 53.919 53.050 0.062 0.000 0.923 15 N CB 0.963 39.520 38.487 0.116 0.000 1.092 15 N HN 0.354 nan 8.380 nan 0.000 0.448 16 D N 0.599 121.017 120.400 0.030 0.000 2.358 16 D HA 0.024 4.639 4.640 -0.041 0.000 0.224 16 D C -0.279 176.009 176.300 -0.020 0.000 1.123 16 D CA -0.155 53.843 54.000 -0.004 0.000 0.833 16 D CB -0.717 40.076 40.800 -0.011 0.000 0.946 16 D HN 0.584 nan 8.370 nan 0.000 0.505 17 N N -0.459 118.257 118.700 0.026 0.000 2.336 17 N HA 0.126 4.841 4.740 -0.041 0.000 0.189 17 N C -0.638 174.839 175.510 -0.055 0.000 1.113 17 N CA 0.010 53.065 53.050 0.008 0.000 0.858 17 N CB 0.552 39.190 38.487 0.250 0.000 0.970 17 N HN 0.064 nan 8.380 nan 0.000 0.471 18 L N 0.543 121.728 121.223 -0.065 0.000 2.385 18 L HA 0.417 4.732 4.340 -0.041 0.000 0.273 18 L C -0.368 176.452 176.870 -0.083 0.000 0.990 18 L CA -0.507 54.283 54.840 -0.084 0.000 0.821 18 L CB 1.659 43.642 42.059 -0.127 0.000 1.279 18 L HN -0.132 nan 8.230 nan 0.000 0.412 19 T N 4.329 118.837 114.554 -0.078 0.000 2.733 19 T HA 0.524 4.849 4.350 -0.041 0.000 0.294 19 T C -0.102 174.556 174.700 -0.070 0.000 0.956 19 T CA -0.382 61.675 62.100 -0.073 0.000 0.987 19 T CB 0.673 69.499 68.868 -0.070 0.000 0.920 19 T HN 0.091 nan 8.240 nan 0.000 0.470 20 L N 4.057 125.235 121.223 -0.074 0.000 2.307 20 L HA 0.467 4.782 4.340 -0.041 0.000 0.282 20 L C 0.294 177.121 176.870 -0.072 0.000 1.051 20 L CA 0.093 54.883 54.840 -0.084 0.000 0.804 20 L CB 1.262 43.269 42.059 -0.088 0.000 1.197 20 L HN 0.634 nan 8.230 nan 0.000 0.431 21 Q N 1.239 120.994 119.800 -0.074 0.000 2.423 21 Q HA 0.667 4.982 4.340 -0.041 0.000 0.278 21 Q C 0.365 176.318 176.000 -0.078 0.000 1.097 21 Q CA -0.400 55.362 55.803 -0.068 0.000 0.809 21 Q CB 2.236 30.939 28.738 -0.058 0.000 1.391 21 Q HN 0.812 nan 8.270 nan 0.000 0.428 22 G N 1.241 109.995 108.800 -0.077 0.000 2.583 22 G HA2 -0.398 3.537 3.960 -0.041 0.000 0.292 22 G HA3 -0.398 3.537 3.960 -0.041 0.000 0.292 22 G C 0.578 175.431 174.900 -0.079 0.000 1.203 22 G CA 0.357 45.407 45.100 -0.084 0.000 0.987 22 G HN 0.894 nan 8.290 nan 0.000 0.554 23 A N -0.200 122.571 122.820 -0.081 0.000 2.238 23 A HA 0.594 4.889 4.320 -0.041 0.000 0.208 23 A C 1.623 179.164 177.584 -0.071 0.000 1.177 23 A CA 1.726 53.721 52.037 -0.070 0.000 0.804 23 A CB -0.350 18.612 19.000 -0.064 0.000 0.823 23 A HN 1.641 nan 8.150 nan 0.000 0.482 24 S N -0.230 115.418 115.700 -0.086 0.000 2.558 24 S HA 0.370 4.816 4.470 -0.041 0.000 0.293 24 S C -0.397 174.143 174.600 -0.099 0.000 1.292 24 S CA 0.348 58.484 58.200 -0.105 0.000 1.063 24 S CB 0.029 63.154 63.200 -0.125 0.000 0.831 24 S HN 0.615 nan 8.310 nan 0.000 0.499 25 L N 5.069 126.227 121.223 -0.108 0.000 2.506 25 L HA 0.652 4.967 4.340 -0.041 0.000 0.257 25 L C -1.654 175.157 176.870 -0.100 0.000 0.964 25 L CA -0.747 54.041 54.840 -0.087 0.000 0.836 25 L CB 1.409 43.435 42.059 -0.056 0.000 1.384 25 L HN 0.581 nan 8.230 nan 0.000 0.410 26 I N 2.737 123.264 120.570 -0.072 0.000 2.354 26 I HA 0.355 4.501 4.170 -0.041 0.000 0.292 26 I C 0.448 176.568 176.117 0.005 0.000 0.989 26 I CA -0.452 60.821 61.300 -0.044 0.000 1.188 26 I CB 2.050 40.044 38.000 -0.010 0.000 1.342 26 I HN 0.722 nan 8.210 nan 0.000 0.457 27 T N 1.831 116.402 114.554 0.028 0.000 2.816 27 T HA 0.134 4.459 4.350 -0.041 0.000 0.282 27 T C 0.780 175.518 174.700 0.063 0.000 0.993 27 T CA -0.598 61.527 62.100 0.042 0.000 0.994 27 T CB 1.439 70.338 68.868 0.051 0.000 1.025 27 T HN 0.465 nan 8.240 nan 0.000 0.529 28 Q N 0.418 120.251 119.800 0.055 0.000 2.364 28 Q HA -0.043 4.272 4.340 -0.041 0.000 0.207 28 Q C 2.271 178.315 176.000 0.074 0.000 0.970 28 Q CA 1.318 57.157 55.803 0.059 0.000 0.888 28 Q CB -0.412 28.354 28.738 0.046 0.000 0.951 28 Q HN 0.913 nan 8.270 nan 0.000 0.469 29 S N -1.738 114.013 115.700 0.085 0.000 2.603 29 S HA 0.232 4.677 4.470 -0.041 0.000 0.220 29 S C 1.316 175.998 174.600 0.137 0.000 0.967 29 S CA 0.453 58.714 58.200 0.101 0.000 0.920 29 S CB 0.384 63.646 63.200 0.104 0.000 0.773 29 S HN 0.414 nan 8.310 nan 0.000 0.529 30 G N 0.514 109.405 108.800 0.152 0.000 2.141 30 G HA2 -0.228 3.708 3.960 -0.041 0.000 0.242 30 G HA3 -0.228 3.708 3.960 -0.041 0.000 0.242 30 G C 0.023 175.113 174.900 0.317 0.000 0.982 30 G CA 0.079 45.306 45.100 0.213 0.000 0.662 30 G HN 1.151 nan 8.290 nan 0.000 0.527 31 V N 0.274 120.335 119.914 0.244 0.000 2.630 31 V HA 0.856 4.951 4.120 -0.041 0.000 0.305 31 V C 0.234 176.348 176.094 0.034 0.000 1.046 31 V CA -1.014 61.416 62.300 0.216 0.000 0.934 31 V CB 1.698 33.613 31.823 0.154 0.000 1.003 31 V HN 0.932 nan 8.190 nan 0.000 0.451 32 L N 6.104 127.227 121.223 -0.166 0.000 2.261 32 L HA 0.495 4.810 4.340 -0.041 0.000 0.289 32 L C 0.079 176.790 176.870 -0.264 0.000 1.059 32 L CA 0.434 55.035 54.840 -0.399 0.000 0.816 32 L CB 0.880 42.372 42.059 -0.945 0.000 1.191 32 L HN 0.798 nan 8.230 nan 0.000 0.431 33 Q N 5.443 125.142 119.800 -0.169 0.000 2.377 33 Q HA 0.232 4.547 4.340 -0.041 0.000 0.249 33 Q C 0.775 176.712 176.000 -0.105 0.000 1.005 33 Q CA -0.214 55.526 55.803 -0.105 0.000 0.912 33 Q CB 1.452 30.157 28.738 -0.055 0.000 1.223 33 Q HN 0.808 nan 8.270 nan 0.000 0.459 34 L N 1.038 122.207 121.223 -0.091 0.000 2.093 34 L HA -0.060 4.255 4.340 -0.041 0.000 0.208 34 L C 1.071 177.919 176.870 -0.036 0.000 1.085 34 L CA 0.988 55.773 54.840 -0.091 0.000 0.755 34 L CB -0.106 41.892 42.059 -0.101 0.000 0.904 34 L HN 0.602 nan 8.230 nan 0.000 0.435 35 T N -3.184 111.396 114.554 0.043 0.000 2.932 35 T HA 0.281 4.606 4.350 -0.041 0.000 0.289 35 T C -0.358 174.361 174.700 0.033 0.000 1.039 35 T CA -0.932 61.203 62.100 0.058 0.000 1.024 35 T CB 2.360 71.343 68.868 0.191 0.000 1.090 35 T HN -0.091 nan 8.240 nan 0.000 0.496 36 K N 1.180 121.589 120.400 0.015 0.000 2.448 36 K HA 0.291 4.586 4.320 -0.041 0.000 0.278 36 K C -0.832 175.785 176.600 0.028 0.000 1.009 36 K CA -0.244 56.047 56.287 0.006 0.000 0.995 36 K CB 0.147 32.638 32.500 -0.016 0.000 0.917 36 K HN 0.558 nan 8.250 nan 0.000 0.481 37 I N 4.609 125.192 120.570 0.023 0.000 2.378 37 I HA 0.137 4.282 4.170 -0.041 0.000 0.291 37 I C 0.139 176.276 176.117 0.033 0.000 0.992 37 I CA -1.000 60.321 61.300 0.035 0.000 1.154 37 I CB 1.616 39.632 38.000 0.027 0.000 1.315 37 I HN 0.682 nan 8.210 nan 0.000 0.448 38 N N 4.681 123.410 118.700 0.048 0.000 2.317 38 N HA -0.015 4.701 4.740 -0.041 0.000 0.245 38 N C 1.133 176.666 175.510 0.038 0.000 1.294 38 N CA -0.293 52.783 53.050 0.044 0.000 0.924 38 N CB 0.442 38.968 38.487 0.066 0.000 1.186 38 N HN 0.557 nan 8.380 nan 0.000 0.495 39 Q N 1.025 120.845 119.800 0.033 0.000 2.170 39 Q HA -0.176 4.139 4.340 -0.041 0.000 0.203 39 Q C 0.450 176.469 176.000 0.032 0.000 0.976 39 Q CA 1.615 57.435 55.803 0.029 0.000 0.858 39 Q CB -0.796 27.957 28.738 0.025 0.000 0.907 39 Q HN 0.675 nan 8.270 nan 0.000 0.433 40 N N 0.349 119.074 118.700 0.041 0.000 2.434 40 N HA 0.095 4.810 4.740 -0.041 0.000 0.196 40 N C 0.900 176.434 175.510 0.039 0.000 1.183 40 N CA 0.819 53.894 53.050 0.041 0.000 0.849 40 N CB -0.115 38.403 38.487 0.051 0.000 0.992 40 N HN 0.441 nan 8.380 nan 0.000 0.460 41 G N -0.364 108.459 108.800 0.038 0.000 2.148 41 G HA2 -0.290 3.645 3.960 -0.041 0.000 0.254 41 G HA3 -0.290 3.645 3.960 -0.041 0.000 0.254 41 G C -0.173 174.747 174.900 0.034 0.000 0.981 41 G CA 0.428 45.548 45.100 0.033 0.000 0.670 41 G HN 0.386 nan 8.290 nan 0.000 0.528 42 M N 1.432 121.065 119.600 0.055 0.000 2.472 42 M HA 0.384 4.839 4.480 -0.041 0.000 0.331 42 M C -2.138 174.225 176.300 0.105 0.000 1.170 42 M CA -2.127 53.214 55.300 0.068 0.000 1.009 42 M CB 1.856 34.524 32.600 0.113 0.000 1.672 42 M HN -0.082 nan 8.290 nan 0.000 0.453 43 P HA 0.133 nan 4.420 nan 0.000 0.267 43 P C -1.189 176.230 177.300 0.198 0.000 1.205 43 P CA -0.134 63.041 63.100 0.126 0.000 0.765 43 P CB 0.454 32.211 31.700 0.095 0.000 0.828 44 A N 5.538 128.447 122.820 0.149 0.000 2.331 44 A HA 0.484 4.779 4.320 -0.041 0.000 0.283 44 A C 0.381 178.077 177.584 0.187 0.000 1.142 44 A CA -0.820 51.309 52.037 0.153 0.000 0.812 44 A CB 0.151 19.171 19.000 0.033 0.000 1.074 44 A HN 0.658 nan 8.150 nan 0.000 0.497 45 W N 1.055 122.387 121.300 0.052 0.000 2.089 45 W HA 0.438 5.074 4.660 -0.040 0.000 0.362 45 W C -0.312 176.248 176.519 0.069 0.000 1.362 45 W CA -0.153 57.222 57.345 0.051 0.000 1.460 45 W CB -0.322 29.140 29.460 0.003 0.000 1.204 45 W HN 0.793 nan 8.180 nan 0.000 0.657 46 D N 0.586 121.072 120.400 0.143 0.000 2.689 46 D HA -0.220 4.395 4.640 -0.041 0.000 0.237 46 D C -0.963 175.266 176.300 -0.118 0.000 1.148 46 D CA 1.417 55.411 54.000 -0.008 0.000 0.656 46 D CB -1.053 39.470 40.800 -0.460 0.000 1.050 46 D HN 0.540 nan 8.370 nan 0.000 0.426 47 S N -0.386 115.289 115.700 -0.041 0.000 2.526 47 S HA 0.801 5.246 4.470 -0.041 0.000 0.293 47 S C -0.689 173.863 174.600 -0.080 0.000 1.092 47 S CA -0.189 57.967 58.200 -0.073 0.000 0.980 47 S CB 1.788 64.970 63.200 -0.030 0.000 1.048 47 S HN 0.148 nan 8.310 nan 0.000 0.483 48 T N 2.702 117.187 114.554 -0.116 0.000 2.921 48 T HA 0.751 5.076 4.350 -0.041 0.000 0.297 48 T C -0.302 174.326 174.700 -0.119 0.000 1.013 48 T CA -0.681 61.337 62.100 -0.137 0.000 0.990 48 T CB 1.571 70.329 68.868 -0.183 0.000 1.023 48 T HN 0.875 nan 8.240 nan 0.000 0.447 49 G N 1.994 110.722 108.800 -0.121 0.000 2.706 49 G HA2 0.767 4.702 3.960 -0.041 0.000 0.297 49 G HA3 0.767 4.702 3.960 -0.041 0.000 0.297 49 G C -1.531 173.295 174.900 -0.123 0.000 1.403 49 G CA -0.903 44.130 45.100 -0.112 0.000 0.954 49 G HN 0.630 nan 8.290 nan 0.000 0.500 50 R N -0.124 120.312 120.500 -0.107 0.000 2.774 50 R HA 0.779 5.095 4.340 -0.041 0.000 0.272 50 R C -1.338 174.905 176.300 -0.094 0.000 1.000 50 R CA -0.874 55.178 56.100 -0.081 0.000 0.906 50 R CB 2.604 32.897 30.300 -0.012 0.000 1.227 50 R HN 0.464 nan 8.270 nan 0.000 0.468 51 T N 2.023 116.510 114.554 -0.111 0.000 2.937 51 T HA 0.453 4.778 4.350 -0.041 0.000 0.297 51 T C -1.345 173.325 174.700 -0.051 0.000 0.991 51 T CA -0.624 61.407 62.100 -0.115 0.000 0.990 51 T CB 1.136 69.880 68.868 -0.206 0.000 0.991 51 T HN 0.048 nan 8.240 nan 0.000 0.440 52 L N 3.048 124.270 121.223 -0.001 0.000 2.346 52 L HA 0.528 4.843 4.340 -0.041 0.000 0.274 52 L C -0.397 176.523 176.870 0.083 0.000 1.007 52 L CA -1.086 53.769 54.840 0.025 0.000 0.818 52 L CB 0.871 42.909 42.059 -0.035 0.000 1.284 52 L HN 0.625 nan 8.230 nan 0.000 0.424 53 Y N 1.720 121.994 120.300 -0.043 0.000 2.497 53 Y HA 0.293 4.835 4.550 -0.014 0.000 0.334 53 Y C 1.116 176.937 175.900 -0.132 0.000 1.199 53 Y CA -0.110 57.858 58.100 -0.220 0.000 1.425 53 Y CB 1.249 39.456 38.460 -0.422 0.000 1.291 53 Y HN 0.742 nan 8.280 nan 0.000 0.562 54 A N 5.658 128.091 122.820 -0.645 0.000 2.239 54 A HA 0.056 4.352 4.320 -0.041 0.000 0.209 54 A C 0.537 177.827 177.584 -0.489 0.000 1.171 54 A CA 0.502 52.252 52.037 -0.478 0.000 0.768 54 A CB -0.497 18.283 19.000 -0.367 0.000 0.790 54 A HN 0.633 nan 8.150 nan 0.000 0.478 55 K N 0.939 120.937 120.400 -0.671 0.000 2.270 55 K HA 0.405 4.701 4.320 -0.041 0.000 0.255 55 K C -2.956 173.648 176.600 0.007 0.000 0.936 55 K CA -2.192 53.944 56.287 -0.253 0.000 0.809 55 K CB 2.032 34.448 32.500 -0.139 0.000 1.131 55 K HN 0.041 nan 8.250 nan 0.000 0.427 56 P HA 0.047 nan 4.420 nan 0.000 0.272 56 P C -0.531 177.005 177.300 0.393 0.000 1.230 56 P CA -0.467 62.774 63.100 0.235 0.000 0.788 56 P CB 0.883 32.731 31.700 0.246 0.000 0.949 57 V N -0.814 119.287 119.914 0.311 0.000 2.628 57 V HA 0.386 4.481 4.120 -0.041 0.000 0.306 57 V C -0.290 175.774 176.094 -0.051 0.000 1.045 57 V CA -0.855 61.572 62.300 0.211 0.000 0.905 57 V CB 1.300 33.247 31.823 0.207 0.000 0.997 57 V HN 0.625 nan 8.190 nan 0.000 0.436 58 H N 3.452 122.166 119.070 -0.593 0.000 3.004 58 H HA 0.362 4.895 4.556 -0.038 0.000 0.267 58 H C 0.468 175.533 175.328 -0.439 0.000 1.165 58 H CA -0.480 54.882 56.048 -1.143 0.000 1.450 58 H CB 1.515 30.482 29.762 -1.326 0.000 1.488 58 H HN 0.784 nan 8.280 nan 0.000 0.478 59 I N 6.564 127.026 120.570 -0.180 0.000 3.035 59 I HA 0.029 4.174 4.170 -0.041 0.000 0.271 59 I C -0.303 175.880 176.117 0.111 0.000 1.190 59 I CA 0.334 61.645 61.300 0.018 0.000 1.472 59 I CB 0.257 38.322 38.000 0.108 0.000 1.116 59 I HN 0.559 nan 8.210 nan 0.000 0.443 60 W N -0.464 120.700 121.300 -0.226 0.000 3.146 60 W HA 0.454 5.091 4.660 -0.039 0.000 0.319 60 W C -1.925 174.457 176.519 -0.229 0.000 1.258 60 W CA -1.286 55.952 57.345 -0.178 0.000 1.189 60 W CB 0.373 29.814 29.460 -0.031 0.000 1.412 60 W HN -0.079 nan 8.180 nan 0.000 0.567 61 D N 2.083 122.438 120.400 -0.076 0.000 2.492 61 D HA 0.306 4.921 4.640 -0.041 0.000 0.248 61 D C 0.765 177.049 176.300 -0.026 0.000 1.101 61 D CA -0.515 53.386 54.000 -0.165 0.000 0.840 61 D CB 2.026 42.766 40.800 -0.100 0.000 1.209 61 D HN 0.400 nan 8.370 nan 0.000 0.524 62 M N 2.427 121.895 119.600 -0.220 0.000 2.175 62 M HA -0.123 4.332 4.480 -0.041 0.000 0.264 62 M C 1.187 177.541 176.300 0.090 0.000 1.063 62 M CA 1.479 56.771 55.300 -0.013 0.000 1.119 62 M CB 0.111 32.629 32.600 -0.137 0.000 1.377 62 M HN 0.467 nan 8.290 nan 0.000 0.415 63 T N -0.259 114.325 114.554 0.050 0.000 2.788 63 T HA -0.120 4.205 4.350 -0.041 0.000 0.268 63 T C 1.601 176.344 174.700 0.072 0.000 1.044 63 T CA 2.034 64.171 62.100 0.061 0.000 1.139 63 T CB -0.451 68.448 68.868 0.052 0.000 0.867 63 T HN 0.655 nan 8.240 nan 0.000 0.454 64 T N -2.223 112.378 114.554 0.078 0.000 3.001 64 T HA 0.448 4.774 4.350 -0.041 0.000 0.251 64 T C 1.763 176.523 174.700 0.100 0.000 1.040 64 T CA 0.710 62.854 62.100 0.075 0.000 0.985 64 T CB 0.241 69.142 68.868 0.056 0.000 1.011 64 T HN 0.473 nan 8.240 nan 0.000 0.509 65 G N 2.250 111.144 108.800 0.157 0.000 2.155 65 G HA2 -0.268 3.667 3.960 -0.041 0.000 0.257 65 G HA3 -0.268 3.667 3.960 -0.041 0.000 0.257 65 G C 0.238 175.242 174.900 0.174 0.000 0.983 65 G CA 0.471 45.694 45.100 0.206 0.000 0.676 65 G HN 1.126 nan 8.290 nan 0.000 0.528 66 T N -2.341 112.296 114.554 0.138 0.000 2.882 66 T HA 0.677 5.002 4.350 -0.041 0.000 0.287 66 T C 0.183 174.971 174.700 0.148 0.000 1.014 66 T CA -0.107 62.053 62.100 0.100 0.000 1.049 66 T CB 2.683 71.579 68.868 0.047 0.000 1.001 66 T HN 1.623 nan 8.240 nan 0.000 0.525 67 V N 0.164 120.155 119.914 0.129 0.000 2.925 67 V HA 0.804 4.899 4.120 -0.041 0.000 0.311 67 V C -0.286 175.902 176.094 0.156 0.000 1.104 67 V CA -0.907 61.504 62.300 0.185 0.000 0.954 67 V CB 1.458 33.393 31.823 0.187 0.000 1.022 67 V HN 1.454 nan 8.190 nan 0.000 0.427 68 A N 4.030 126.963 122.820 0.189 0.000 2.322 68 A HA 0.776 5.071 4.320 -0.041 0.000 0.269 68 A C 0.333 178.105 177.584 0.313 0.000 1.094 68 A CA -0.103 52.050 52.037 0.193 0.000 0.807 68 A CB 0.692 19.795 19.000 0.171 0.000 1.047 68 A HN 1.104 nan 8.150 nan 0.000 0.487 69 S N -0.069 115.747 115.700 0.193 0.000 2.565 69 S HA 0.800 5.245 4.470 -0.041 0.000 0.290 69 S C -0.731 173.972 174.600 0.172 0.000 1.150 69 S CA -0.239 58.030 58.200 0.116 0.000 1.058 69 S CB 0.515 63.701 63.200 -0.024 0.000 1.032 69 S HN 0.772 nan 8.310 nan 0.000 0.510 70 F N -0.052 119.909 119.950 0.019 0.000 2.711 70 F HA 0.829 5.333 4.527 -0.037 0.000 0.313 70 F C -0.844 174.835 175.800 -0.200 0.000 1.141 70 F CA -1.011 56.879 58.000 -0.183 0.000 0.941 70 F CB 1.375 40.268 39.000 -0.179 0.000 1.349 70 F HN 0.508 nan 8.300 nan 0.000 0.464 71 E N 0.363 120.477 120.200 -0.144 0.000 2.352 71 E HA 0.518 4.843 4.350 -0.041 0.000 0.280 71 E C -1.982 174.526 176.600 -0.154 0.000 0.930 71 E CA -0.629 55.683 56.400 -0.147 0.000 0.765 71 E CB 2.553 32.138 29.700 -0.191 0.000 1.219 71 E HN 0.929 nan 8.360 nan 0.000 0.434 72 T N 2.608 117.156 114.554 -0.010 0.000 2.909 72 T HA 0.633 4.958 4.350 -0.041 0.000 0.299 72 T C -1.448 173.317 174.700 0.108 0.000 1.073 72 T CA -0.557 61.601 62.100 0.097 0.000 0.999 72 T CB 1.004 69.985 68.868 0.188 0.000 1.098 72 T HN 0.439 nan 8.240 nan 0.000 0.477 73 R N 2.402 123.039 120.500 0.228 0.000 2.621 73 R HA 0.713 5.028 4.340 -0.041 0.000 0.284 73 R C -1.480 175.085 176.300 0.441 0.000 0.998 73 R CA -0.737 55.466 56.100 0.172 0.000 0.895 73 R CB 1.727 32.064 30.300 0.062 0.000 1.195 73 R HN 0.638 nan 8.270 nan 0.000 0.450 74 F N -1.829 118.245 119.950 0.207 0.000 2.668 74 F HA 0.656 5.159 4.527 -0.040 0.000 0.309 74 F C -1.143 174.775 175.800 0.197 0.000 1.117 74 F CA -0.993 57.168 58.000 0.267 0.000 0.951 74 F CB 1.723 40.864 39.000 0.235 0.000 1.323 74 F HN 0.186 nan 8.300 nan 0.000 0.451 75 S N 1.631 117.593 115.700 0.435 0.000 2.500 75 S HA 0.855 5.300 4.470 -0.041 0.000 0.301 75 S C -1.252 173.645 174.600 0.494 0.000 1.092 75 S CA -0.625 57.753 58.200 0.296 0.000 1.030 75 S CB 1.467 64.836 63.200 0.283 0.000 1.031 75 S HN 0.781 nan 8.310 nan 0.000 0.483 76 F N -0.422 119.674 119.950 0.243 0.000 2.685 76 F HA 0.901 5.403 4.527 -0.042 0.000 0.315 76 F C -0.656 175.305 175.800 0.268 0.000 1.126 76 F CA -1.007 57.114 58.000 0.202 0.000 0.950 76 F CB 1.081 40.154 39.000 0.122 0.000 1.360 76 F HN 0.526 nan 8.300 nan 0.000 0.469 77 S N 0.909 116.858 115.700 0.414 0.000 2.546 77 S HA 0.839 5.284 4.470 -0.041 0.000 0.274 77 S C -1.505 173.314 174.600 0.366 0.000 1.121 77 S CA -0.724 57.664 58.200 0.313 0.000 0.887 77 S CB 1.797 65.207 63.200 0.351 0.000 1.094 77 S HN 0.818 nan 8.310 nan 0.000 0.474 78 I N 1.352 122.112 120.570 0.316 0.000 2.466 78 I HA 0.451 4.597 4.170 -0.041 0.000 0.289 78 I C -0.581 175.612 176.117 0.127 0.000 1.026 78 I CA -0.398 61.029 61.300 0.211 0.000 1.078 78 I CB 2.110 40.297 38.000 0.313 0.000 1.249 78 I HN 0.709 nan 8.210 nan 0.000 0.429 79 E N 6.083 126.311 120.200 0.046 0.000 2.199 79 E HA 0.388 4.713 4.350 -0.041 0.000 0.265 79 E C -1.265 175.327 176.600 -0.013 0.000 0.882 79 E CA -0.729 55.683 56.400 0.020 0.000 0.759 79 E CB 2.246 31.947 29.700 0.002 0.000 1.148 79 E HN 0.480 nan 8.360 nan 0.000 0.412 80 Q N 3.518 123.310 119.800 -0.013 0.000 2.413 80 Q HA 0.218 4.533 4.340 -0.041 0.000 0.258 80 Q C -1.812 174.133 176.000 -0.091 0.000 1.037 80 Q CA -1.607 54.186 55.803 -0.016 0.000 0.764 80 Q CB 1.644 30.402 28.738 0.033 0.000 1.217 80 Q HN 0.376 nan 8.270 nan 0.000 0.490 81 P HA -0.042 nan 4.420 nan 0.000 0.245 81 P C -0.714 176.319 177.300 -0.446 0.000 1.203 81 P CA 0.625 63.480 63.100 -0.408 0.000 0.792 81 P CB 0.431 31.785 31.700 -0.576 0.000 0.997 82 Y N -1.272 119.035 120.300 0.012 0.000 2.509 82 Y HA 0.363 4.888 4.550 -0.042 0.000 0.341 82 Y C 1.887 177.789 175.900 0.003 0.000 1.038 82 Y CA -0.787 57.315 58.100 0.004 0.000 1.089 82 Y CB 0.507 38.965 38.460 -0.004 0.000 1.241 82 Y HN -0.392 nan 8.280 nan 0.000 0.468 83 T N 0.305 114.946 114.554 0.145 0.000 2.896 83 T HA 0.041 4.367 4.350 -0.041 0.000 0.263 83 T C 0.302 175.049 174.700 0.078 0.000 1.050 83 T CA 0.676 62.826 62.100 0.083 0.000 1.140 83 T CB -0.164 68.734 68.868 0.049 0.000 0.877 83 T HN 0.594 nan 8.240 nan 0.000 0.457 84 R N 1.422 121.968 120.500 0.077 0.000 2.725 84 R HA 0.543 4.858 4.340 -0.041 0.000 0.277 84 R C -3.275 173.010 176.300 -0.025 0.000 0.987 84 R CA -2.185 53.931 56.100 0.026 0.000 0.901 84 R CB 0.610 30.910 30.300 0.001 0.000 1.207 84 R HN -0.030 nan 8.270 nan 0.000 0.463 85 P HA 0.053 nan 4.420 nan 0.000 0.273 85 P C -0.080 177.236 177.300 0.027 0.000 1.250 85 P CA -0.630 62.441 63.100 -0.048 0.000 0.793 85 P CB 0.859 32.486 31.700 -0.120 0.000 1.011 86 L N 2.233 123.503 121.223 0.078 0.000 2.525 86 L HA 0.102 4.417 4.340 -0.041 0.000 0.278 86 L C -1.675 175.294 176.870 0.164 0.000 1.218 86 L CA -1.229 53.698 54.840 0.146 0.000 0.878 86 L CB -0.024 42.176 42.059 0.234 0.000 1.127 86 L HN 0.354 nan 8.230 nan 0.000 0.492 87 P HA 0.218 nan 4.420 nan 0.000 0.270 87 P C -1.359 176.063 177.300 0.204 0.000 1.223 87 P CA -0.275 62.929 63.100 0.173 0.000 0.785 87 P CB 1.036 32.829 31.700 0.155 0.000 0.923 88 A N 0.943 123.862 122.820 0.164 0.000 2.608 88 A HA 0.414 4.709 4.320 -0.041 0.000 0.292 88 A C -0.152 177.554 177.584 0.203 0.000 1.066 88 A CA -0.466 51.656 52.037 0.143 0.000 0.676 88 A CB 0.824 19.740 19.000 -0.140 0.000 1.277 88 A HN 0.474 nan 8.150 nan 0.000 0.413 89 D N -0.409 120.116 120.400 0.209 0.000 2.469 89 D HA 0.416 5.031 4.640 -0.041 0.000 0.240 89 D C 0.807 177.201 176.300 0.156 0.000 1.087 89 D CA 1.560 55.655 54.000 0.158 0.000 0.876 89 D CB 1.516 42.379 40.800 0.104 0.000 1.160 89 D HN 1.380 nan 8.370 nan 0.000 0.497 90 G N 0.742 109.608 108.800 0.109 0.000 2.346 90 G HA2 0.266 4.201 3.960 -0.041 0.000 0.294 90 G HA3 0.266 4.201 3.960 -0.041 0.000 0.294 90 G C -1.924 172.848 174.900 -0.213 0.000 1.294 90 G CA -0.467 44.684 45.100 0.085 0.000 0.962 90 G HN 0.162 nan 8.290 nan 0.000 0.508 91 L N -2.390 118.797 121.223 -0.059 0.000 2.359 91 L HA 1.005 5.320 4.340 -0.041 0.000 0.256 91 L C -0.186 176.723 176.870 0.064 0.000 1.026 91 L CA -1.362 53.402 54.840 -0.127 0.000 0.828 91 L CB 1.930 43.873 42.059 -0.194 0.000 1.406 91 L HN 1.336 nan 8.230 nan 0.000 0.413 92 V N -0.681 119.261 119.914 0.046 0.000 2.971 92 V HA 0.593 4.688 4.120 -0.041 0.000 0.309 92 V C -1.049 175.153 176.094 0.180 0.000 1.130 92 V CA -0.479 61.917 62.300 0.160 0.000 0.964 92 V CB 1.662 33.528 31.823 0.073 0.000 1.029 92 V HN 0.879 nan 8.190 nan 0.000 0.427 93 F N 5.679 125.732 119.950 0.172 0.000 2.420 93 F HA 0.897 5.397 4.527 -0.044 0.000 0.342 93 F C -0.870 175.067 175.800 0.228 0.000 1.113 93 F CA -1.420 56.626 58.000 0.077 0.000 1.059 93 F CB 1.267 40.407 39.000 0.234 0.000 1.128 93 F HN 0.623 nan 8.300 nan 0.000 0.475 94 F N 4.482 123.913 119.950 -0.866 0.000 2.643 94 F HA 0.839 5.343 4.527 -0.039 0.000 0.314 94 F C -1.885 173.497 175.800 -0.696 0.000 1.096 94 F CA -1.719 55.892 58.000 -0.649 0.000 0.953 94 F CB 1.694 40.469 39.000 -0.375 0.000 1.345 94 F HN 0.374 nan 8.300 nan 0.000 0.468 95 M N 1.705 121.115 119.600 -0.316 0.000 2.386 95 M HA 0.746 5.201 4.480 -0.041 0.000 0.293 95 M C -0.411 175.888 176.300 -0.001 0.000 1.120 95 M CA -0.489 54.644 55.300 -0.277 0.000 0.909 95 M CB 2.359 34.827 32.600 -0.220 0.000 1.661 95 M HN 1.133 nan 8.290 nan 0.000 0.452 96 G N 1.833 110.647 108.800 0.024 0.000 2.561 96 G HA2 0.673 4.608 3.960 -0.041 0.000 0.310 96 G HA3 0.673 4.608 3.960 -0.041 0.000 0.310 96 G C -3.467 171.484 174.900 0.084 0.000 1.292 96 G CA -0.981 44.178 45.100 0.098 0.000 0.811 96 G HN 0.319 nan 8.290 nan 0.000 0.482 97 P HA 0.197 nan 4.420 nan 0.000 0.265 97 P C 0.673 178.010 177.300 0.062 0.000 1.187 97 P CA 0.142 63.291 63.100 0.081 0.000 0.766 97 P CB 0.338 32.081 31.700 0.072 0.000 0.820 98 T N -0.316 114.272 114.554 0.057 0.000 2.856 98 T HA 0.141 4.466 4.350 -0.041 0.000 0.306 98 T C 0.320 175.025 174.700 0.008 0.000 1.062 98 T CA -0.688 61.431 62.100 0.031 0.000 1.083 98 T CB -0.112 68.773 68.868 0.027 0.000 0.984 98 T HN 0.442 nan 8.240 nan 0.000 0.542 99 K N -0.180 120.215 120.400 -0.009 0.000 3.096 99 K HA -0.164 4.131 4.320 -0.041 0.000 0.266 99 K C 0.313 176.908 176.600 -0.009 0.000 1.043 99 K CA 0.619 56.894 56.287 -0.019 0.000 0.758 99 K CB -2.031 30.450 32.500 -0.032 0.000 1.260 99 K HN 0.987 nan 8.250 nan 0.000 0.481 100 S N -0.039 115.667 115.700 0.009 0.000 2.632 100 S HA 0.503 4.948 4.470 -0.041 0.000 0.271 100 S C 0.176 174.774 174.600 -0.004 0.000 1.260 100 S CA -0.784 57.422 58.200 0.010 0.000 1.010 100 S CB 1.854 65.078 63.200 0.040 0.000 0.965 100 S HN 0.117 nan 8.310 nan 0.000 0.534 101 K N 0.775 121.160 120.400 -0.026 0.000 2.258 101 K HA 0.569 4.864 4.320 -0.041 0.000 0.236 101 K C -2.899 173.658 176.600 -0.072 0.000 1.008 101 K CA -2.360 53.901 56.287 -0.043 0.000 0.869 101 K CB 0.593 33.065 32.500 -0.045 0.000 1.171 101 K HN 0.422 nan 8.250 nan 0.000 0.447 102 P HA 0.034 nan 4.420 nan 0.000 0.265 102 P C -0.725 176.495 177.300 -0.135 0.000 1.193 102 P CA 0.242 63.261 63.100 -0.135 0.000 0.765 102 P CB 0.634 32.258 31.700 -0.127 0.000 0.823 103 A N 3.257 125.972 122.820 -0.175 0.000 3.516 103 A HA 0.287 4.582 4.320 -0.041 0.000 0.164 103 A C 0.150 177.661 177.584 -0.121 0.000 1.887 103 A CA -0.116 51.839 52.037 -0.137 0.000 0.978 103 A CB -0.091 18.808 19.000 -0.167 0.000 1.863 103 A HN 0.471 nan 8.150 nan 0.000 0.697 104 Q N -0.189 119.560 119.800 -0.084 0.000 2.373 104 Q HA 0.364 4.679 4.340 -0.041 0.000 0.255 104 Q C 0.532 176.511 176.000 -0.036 0.000 0.980 104 Q CA 0.510 56.296 55.803 -0.028 0.000 0.882 104 Q CB 1.148 29.927 28.738 0.067 0.000 1.249 104 Q HN 0.788 nan 8.270 nan 0.000 0.438 105 G N 0.677 109.354 108.800 -0.206 0.000 2.666 105 G HA2 0.266 4.201 3.960 -0.041 0.000 0.207 105 G HA3 0.266 4.201 3.960 -0.041 0.000 0.207 105 G C -0.649 174.125 174.900 -0.210 0.000 1.481 105 G CA -0.119 44.785 45.100 -0.325 0.000 1.071 105 G HN 0.670 nan 8.290 nan 0.000 0.572 106 Y N -1.423 118.891 120.300 0.024 0.000 2.885 106 Y HA -0.313 4.213 4.550 -0.040 0.000 0.466 106 Y C 2.407 178.291 175.900 -0.026 0.000 1.189 106 Y CA 0.816 58.906 58.100 -0.017 0.000 2.539 106 Y CB -1.657 36.787 38.460 -0.026 0.000 1.224 106 Y HN 0.782 nan 8.280 nan 0.000 0.631 107 G N -1.347 107.525 108.800 0.120 0.000 2.527 107 G HA2 -0.181 3.754 3.960 -0.041 0.000 0.219 107 G HA3 -0.181 3.754 3.960 -0.041 0.000 0.219 107 G C 0.860 175.821 174.900 0.101 0.000 1.117 107 G CA 1.260 46.439 45.100 0.131 0.000 0.759 107 G HN 0.546 nan 8.290 nan 0.000 0.556 108 Y N -0.412 120.050 120.300 0.270 0.000 2.511 108 Y HA 0.330 4.854 4.550 -0.042 0.000 0.279 108 Y C 1.664 177.590 175.900 0.043 0.000 1.157 108 Y CA -0.829 57.356 58.100 0.142 0.000 1.300 108 Y CB -0.066 38.437 38.460 0.072 0.000 1.052 108 Y HN 0.024 nan 8.280 nan 0.000 0.529 109 L N -0.338 120.942 121.223 0.095 0.000 4.001 109 L HA -0.354 3.961 4.340 -0.041 0.000 0.413 109 L C 1.425 178.189 176.870 -0.176 0.000 1.185 109 L CA 0.773 55.587 54.840 -0.044 0.000 0.963 109 L CB -2.033 40.013 42.059 -0.020 0.000 1.976 109 L HN 0.498 nan 8.230 nan 0.000 0.939 110 G N 0.058 108.754 108.800 -0.174 0.000 2.179 110 G HA2 -0.351 3.584 3.960 -0.041 0.000 0.260 110 G HA3 -0.351 3.584 3.960 -0.041 0.000 0.260 110 G C 0.547 175.195 174.900 -0.420 0.000 0.977 110 G CA 0.677 45.618 45.100 -0.265 0.000 0.641 110 G HN 0.868 nan 8.290 nan 0.000 0.533 111 I N -4.404 115.848 120.570 -0.531 0.000 4.327 111 I HA 0.664 4.809 4.170 -0.041 0.000 0.331 111 I C 0.217 175.737 176.117 -0.995 0.000 1.348 111 I CA -0.587 60.192 61.300 -0.868 0.000 1.152 111 I CB 0.272 37.516 38.000 -1.259 0.000 1.151 111 I HN -0.058 nan 8.210 nan 0.000 0.410 112 F N 0.863 120.611 119.950 -0.338 0.000 2.631 112 F HA 0.535 5.039 4.527 -0.039 0.000 0.328 112 F C 0.883 176.479 175.800 -0.339 0.000 1.067 112 F CA -0.928 56.771 58.000 -0.502 0.000 0.969 112 F CB 0.935 39.584 39.000 -0.585 0.000 1.332 112 F HN -0.258 nan 8.300 nan 0.000 0.490 113 N N -0.424 118.252 118.700 -0.040 0.000 2.227 113 N HA 0.115 4.830 4.740 -0.041 0.000 0.196 113 N C -0.565 174.617 175.510 -0.547 0.000 1.142 113 N CA 0.285 53.208 53.050 -0.212 0.000 0.887 113 N CB 0.684 39.167 38.487 -0.006 0.000 1.022 113 N HN 0.636 nan 8.380 nan 0.000 0.500 114 Q N -1.601 117.826 119.800 -0.622 0.000 2.813 114 Q HA 0.348 4.664 4.340 -0.041 0.000 0.338 114 Q C -0.452 175.294 176.000 -0.423 0.000 0.785 114 Q CA -0.774 54.664 55.803 -0.609 0.000 0.834 114 Q CB -0.077 28.545 28.738 -0.193 0.000 1.329 114 Q HN -0.056 nan 8.270 nan 0.000 0.511 115 S N -1.315 114.250 115.700 -0.224 0.000 2.537 115 S HA 0.385 4.830 4.470 -0.041 0.000 0.246 115 S C -0.121 174.349 174.600 -0.217 0.000 1.036 115 S CA -0.723 57.263 58.200 -0.356 0.000 1.041 115 S CB -0.098 62.834 63.200 -0.447 0.000 0.799 115 S HN 0.305 nan 8.310 nan 0.000 0.456 116 K N 1.568 121.898 120.400 -0.116 0.000 2.090 116 K HA 0.329 4.624 4.320 -0.041 0.000 0.249 116 K C -0.251 176.326 176.600 -0.038 0.000 0.995 116 K CA -0.351 55.904 56.287 -0.055 0.000 0.914 116 K CB 0.724 33.208 32.500 -0.026 0.000 1.057 116 K HN 0.381 nan 8.250 nan 0.000 0.462 117 Q N 1.723 121.505 119.800 -0.030 0.000 2.430 117 Q HA 0.093 4.408 4.340 -0.041 0.000 0.245 117 Q C -1.347 174.670 176.000 0.029 0.000 1.021 117 Q CA -0.174 55.624 55.803 -0.009 0.000 0.867 117 Q CB 0.637 29.358 28.738 -0.028 0.000 1.210 117 Q HN 0.316 nan 8.270 nan 0.000 0.487 118 D N 2.314 122.770 120.400 0.093 0.000 2.492 118 D HA 0.075 4.690 4.640 -0.041 0.000 0.248 118 D C 0.494 176.807 176.300 0.022 0.000 1.101 118 D CA -0.531 53.450 54.000 -0.032 0.000 0.840 118 D CB 1.080 41.716 40.800 -0.273 0.000 1.209 118 D HN 0.642 nan 8.370 nan 0.000 0.524 119 N N 1.748 120.455 118.700 0.011 0.000 2.443 119 N HA -0.208 4.507 4.740 -0.041 0.000 0.184 119 N C 1.232 176.760 175.510 0.031 0.000 1.037 119 N CA 1.244 54.321 53.050 0.045 0.000 0.896 119 N CB -0.468 38.038 38.487 0.033 0.000 0.959 119 N HN 0.269 nan 8.380 nan 0.000 0.442 120 S N -1.284 114.379 115.700 -0.061 0.000 2.515 120 S HA -0.044 4.401 4.470 -0.041 0.000 0.231 120 S C 1.521 176.103 174.600 -0.031 0.000 0.987 120 S CA -0.145 58.015 58.200 -0.068 0.000 0.936 120 S CB -0.618 62.501 63.200 -0.134 0.000 0.766 120 S HN 0.227 nan 8.310 nan 0.000 0.528 121 Y N 1.792 122.129 120.300 0.063 0.000 2.181 121 Y HA 0.014 4.539 4.550 -0.042 0.000 0.288 121 Y C 1.505 177.450 175.900 0.075 0.000 1.146 121 Y CA 1.024 59.174 58.100 0.084 0.000 1.164 121 Y CB -0.921 37.660 38.460 0.201 0.000 0.982 121 Y HN 0.362 nan 8.280 nan 0.000 0.515 122 Q N 0.236 120.188 119.800 0.254 0.000 2.451 122 Q HA -0.192 4.123 4.340 -0.041 0.000 0.305 122 Q C -0.713 175.390 176.000 0.171 0.000 1.345 122 Q CA 0.810 56.724 55.803 0.185 0.000 0.854 122 Q CB -2.111 26.718 28.738 0.152 0.000 1.162 122 Q HN 0.254 nan 8.270 nan 0.000 0.440 123 T N 0.623 115.293 114.554 0.193 0.000 2.861 123 T HA 0.652 4.977 4.350 -0.041 0.000 0.287 123 T C -0.994 173.799 174.700 0.156 0.000 1.003 123 T CA -0.704 61.473 62.100 0.129 0.000 0.977 123 T CB 1.656 70.509 68.868 -0.025 0.000 0.996 123 T HN 0.242 nan 8.240 nan 0.000 0.448 124 L N 2.651 123.947 121.223 0.122 0.000 2.341 124 L HA 0.900 5.215 4.340 -0.041 0.000 0.278 124 L C -0.153 176.802 176.870 0.142 0.000 1.005 124 L CA 0.087 55.011 54.840 0.140 0.000 0.818 124 L CB 1.294 43.428 42.059 0.125 0.000 1.259 124 L HN 0.813 nan 8.230 nan 0.000 0.418 125 G N 3.370 112.282 108.800 0.186 0.000 2.696 125 G HA2 0.613 4.548 3.960 -0.041 0.000 0.295 125 G HA3 0.613 4.548 3.960 -0.041 0.000 0.295 125 G C -2.058 172.986 174.900 0.240 0.000 1.398 125 G CA -0.551 44.666 45.100 0.196 0.000 0.920 125 G HN 0.442 nan 8.290 nan 0.000 0.492 126 V N 1.768 121.865 119.914 0.306 0.000 2.349 126 V HA 0.359 4.454 4.120 -0.041 0.000 0.284 126 V C 0.088 176.227 176.094 0.074 0.000 1.014 126 V CA -0.720 61.707 62.300 0.212 0.000 0.826 126 V CB 0.810 32.837 31.823 0.341 0.000 1.009 126 V HN 0.949 nan 8.190 nan 0.000 0.431 127 E N 4.067 124.222 120.200 -0.075 0.000 2.280 127 E HA 0.659 4.984 4.350 -0.041 0.000 0.264 127 E C -1.482 174.808 176.600 -0.517 0.000 1.064 127 E CA -0.693 55.641 56.400 -0.110 0.000 0.900 127 E CB 1.559 31.285 29.700 0.043 0.000 1.123 127 E HN 0.394 nan 8.360 nan 0.000 0.418 128 F N 1.012 121.039 119.950 0.127 0.000 2.691 128 F HA 0.209 4.711 4.527 -0.042 0.000 0.371 128 F C -0.558 175.312 175.800 0.117 0.000 1.159 128 F CA -0.956 57.166 58.000 0.203 0.000 1.174 128 F CB 1.313 40.386 39.000 0.121 0.000 1.419 128 F HN 0.414 nan 8.300 nan 0.000 0.514 129 D N 1.414 121.828 120.400 0.023 0.000 2.280 129 D HA 0.174 4.790 4.640 -0.041 0.000 0.243 129 D C 1.003 177.214 176.300 -0.148 0.000 1.129 129 D CA 0.098 54.023 54.000 -0.126 0.000 0.848 129 D CB 1.570 42.134 40.800 -0.393 0.000 1.107 129 D HN 0.536 nan 8.370 nan 0.000 0.471 130 T N 0.839 115.411 114.554 0.031 0.000 3.054 130 T HA 0.209 4.534 4.350 -0.041 0.000 0.255 130 T C 0.286 175.052 174.700 0.109 0.000 1.035 130 T CA -0.460 61.672 62.100 0.052 0.000 0.941 130 T CB -0.181 68.777 68.868 0.150 0.000 1.026 130 T HN 0.227 nan 8.240 nan 0.000 0.533 131 F N 1.669 121.595 119.950 -0.040 0.000 2.539 131 F HA 0.644 5.146 4.527 -0.042 0.000 0.318 131 F C -0.414 175.345 175.800 -0.068 0.000 1.135 131 F CA -1.192 56.782 58.000 -0.043 0.000 0.915 131 F CB 2.279 41.261 39.000 -0.029 0.000 1.176 131 F HN -0.064 nan 8.300 nan 0.000 0.440 132 S N 5.141 120.357 115.700 -0.807 0.000 2.405 132 S HA 0.322 4.767 4.470 -0.041 0.000 0.291 132 S C -0.243 173.942 174.600 -0.691 0.000 1.137 132 S CA -0.356 57.510 58.200 -0.556 0.000 1.061 132 S CB -0.639 62.309 63.200 -0.419 0.000 1.001 132 S HN 0.778 nan 8.310 nan 0.000 0.507 133 N N 4.902 123.280 118.700 -0.538 0.000 2.379 133 N HA 0.328 5.044 4.740 -0.041 0.000 0.260 133 N C -1.765 173.305 175.510 -0.732 0.000 1.254 133 N CA -1.532 51.071 53.050 -0.745 0.000 0.958 133 N CB 0.269 37.795 38.487 -1.602 0.000 1.208 133 N HN 0.255 nan 8.380 nan 0.000 0.532 134 P HA -0.109 nan 4.420 nan 0.000 0.219 134 P C 0.211 177.440 177.300 -0.119 0.000 1.146 134 P CA 1.175 64.130 63.100 -0.242 0.000 0.808 134 P CB 0.008 31.668 31.700 -0.067 0.000 0.779 135 W N -1.773 119.537 121.300 0.018 0.000 3.139 135 W HA 0.286 4.921 4.660 -0.041 0.000 0.260 135 W C -0.238 176.279 176.519 -0.004 0.000 1.312 135 W CA -0.324 57.027 57.345 0.010 0.000 1.606 135 W CB -0.945 28.530 29.460 0.024 0.000 1.118 135 W HN -0.243 nan 8.180 nan 0.000 0.675 136 D N 2.769 123.066 120.400 -0.172 0.000 2.294 136 D HA 0.179 4.795 4.640 -0.041 0.000 0.250 136 D C -1.813 174.419 176.300 -0.113 0.000 1.058 136 D CA -1.545 52.413 54.000 -0.069 0.000 0.950 136 D CB 0.806 41.561 40.800 -0.074 0.000 1.158 136 D HN -0.173 nan 8.370 nan 0.000 0.453 137 P HA 0.072 nan 4.420 nan 0.000 0.269 137 P C -2.154 175.060 177.300 -0.144 0.000 1.217 137 P CA -0.911 62.086 63.100 -0.171 0.000 0.783 137 P CB 0.224 31.780 31.700 -0.240 0.000 0.898 138 P HA -0.075 nan 4.420 nan 0.000 0.221 138 P C 0.097 177.347 177.300 -0.083 0.000 1.150 138 P CA 1.326 64.363 63.100 -0.105 0.000 0.800 138 P CB 0.059 31.708 31.700 -0.084 0.000 0.787 139 Q N 0.416 120.183 119.800 -0.054 0.000 2.288 139 Q HA 0.377 4.692 4.340 -0.041 0.000 0.258 139 Q C -0.160 175.881 176.000 0.069 0.000 0.957 139 Q CA -0.243 55.551 55.803 -0.016 0.000 0.919 139 Q CB 0.771 29.506 28.738 -0.005 0.000 1.185 139 Q HN 0.005 nan 8.270 nan 0.000 0.408 140 V N -0.212 119.703 119.914 0.002 0.000 2.876 140 V HA 0.778 4.874 4.120 -0.041 0.000 0.312 140 V C -2.457 173.546 176.094 -0.152 0.000 1.085 140 V CA -2.476 59.806 62.300 -0.030 0.000 0.945 140 V CB 1.597 33.374 31.823 -0.076 0.000 1.017 140 V HN 0.675 nan 8.190 nan 0.000 0.428 141 P HA 0.426 nan 4.420 nan 0.000 0.274 141 P C -1.180 175.904 177.300 -0.361 0.000 1.246 141 P CA 0.227 63.047 63.100 -0.466 0.000 0.795 141 P CB 0.508 31.719 31.700 -0.816 0.000 1.006 142 H N -0.974 118.069 119.070 -0.045 0.000 3.012 142 H HA 0.508 5.039 4.556 -0.041 0.000 0.367 142 H C -0.809 174.693 175.328 0.291 0.000 1.211 142 H CA -1.037 55.107 56.048 0.160 0.000 1.139 142 H CB 0.727 30.530 29.762 0.068 0.000 1.838 142 H HN 0.192 nan 8.280 nan 0.000 0.550 143 I N 1.394 122.188 120.570 0.373 0.000 2.472 143 I HA 0.489 4.634 4.170 -0.041 0.000 0.290 143 I C 0.698 176.882 176.117 0.111 0.000 1.016 143 I CA -0.178 61.138 61.300 0.028 0.000 1.348 143 I CB 1.613 39.585 38.000 -0.047 0.000 1.417 143 I HN 0.761 nan 8.210 nan 0.000 0.521 144 G N 6.044 114.861 108.800 0.029 0.000 2.667 144 G HA2 0.708 4.643 3.960 -0.041 0.000 0.298 144 G HA3 0.708 4.643 3.960 -0.041 0.000 0.298 144 G C -1.138 173.804 174.900 0.070 0.000 1.377 144 G CA -0.538 44.633 45.100 0.119 0.000 0.964 144 G HN 0.459 nan 8.290 nan 0.000 0.493 145 I N 1.819 122.444 120.570 0.092 0.000 2.330 145 I HA 0.243 4.388 4.170 -0.041 0.000 0.289 145 I C -0.994 175.189 176.117 0.109 0.000 1.001 145 I CA -0.749 60.618 61.300 0.111 0.000 1.193 145 I CB 1.733 39.803 38.000 0.116 0.000 1.345 145 I HN 0.229 nan 8.210 nan 0.000 0.461 146 D N 6.787 127.267 120.400 0.134 0.000 2.280 146 D HA 0.363 4.978 4.640 -0.041 0.000 0.236 146 D C -0.512 175.877 176.300 0.148 0.000 1.082 146 D CA -0.145 53.931 54.000 0.128 0.000 0.834 146 D CB 2.477 43.400 40.800 0.206 0.000 1.100 146 D HN 0.037 nan 8.370 nan 0.000 0.486 147 V N 3.959 123.930 119.914 0.094 0.000 2.357 147 V HA 0.187 4.282 4.120 -0.041 0.000 0.281 147 V C 0.209 176.355 176.094 0.087 0.000 1.015 147 V CA -0.822 61.541 62.300 0.106 0.000 0.827 147 V CB 0.797 32.669 31.823 0.081 0.000 1.018 147 V HN 0.532 nan 8.190 nan 0.000 0.432 148 N N 1.907 120.710 118.700 0.172 0.000 2.708 148 N HA -0.183 4.532 4.740 -0.041 0.000 0.251 148 N C -0.038 175.471 175.510 -0.002 0.000 1.123 148 N CA 1.610 54.796 53.050 0.226 0.000 0.739 148 N CB -0.614 37.990 38.487 0.196 0.000 1.113 148 N HN 0.793 nan 8.380 nan 0.000 0.561 149 S N -1.219 114.223 115.700 -0.431 0.000 2.565 149 S HA 0.447 4.892 4.470 -0.041 0.000 0.274 149 S C 0.301 174.193 174.600 -1.181 0.000 1.144 149 S CA -0.676 56.994 58.200 -0.884 0.000 0.849 149 S CB 0.891 63.871 63.200 -0.366 0.000 1.103 149 S HN 0.032 nan 8.310 nan 0.000 0.455 150 I N 2.680 122.466 120.570 -1.307 0.000 3.291 150 I HA 0.288 4.433 4.170 -0.041 0.000 0.279 150 I C 1.121 177.023 176.117 -0.358 0.000 1.294 150 I CA 0.663 61.550 61.300 -0.690 0.000 1.428 150 I CB -0.274 37.368 38.000 -0.595 0.000 1.070 150 I HN 0.571 nan 8.210 nan 0.000 0.478 151 R N 0.888 121.182 120.500 -0.343 0.000 2.419 151 R HA 0.250 4.565 4.340 -0.041 0.000 0.305 151 R C -0.059 176.223 176.300 -0.031 0.000 1.242 151 R CA -0.073 55.973 56.100 -0.091 0.000 1.105 151 R CB -0.059 30.168 30.300 -0.121 0.000 1.116 151 R HN 0.234 nan 8.270 nan 0.000 0.523 152 S N 4.324 120.051 115.700 0.045 0.000 2.558 152 S HA -0.060 4.385 4.470 -0.041 0.000 0.291 152 S C 1.637 176.259 174.600 0.037 0.000 1.306 152 S CA -0.185 58.047 58.200 0.052 0.000 1.056 152 S CB 0.393 63.649 63.200 0.094 0.000 0.836 152 S HN 0.736 nan 8.310 nan 0.000 0.504 153 I N -1.881 118.714 120.570 0.041 0.000 3.059 153 I HA 0.315 4.460 4.170 -0.041 0.000 0.270 153 I C 0.501 176.643 176.117 0.041 0.000 1.238 153 I CA 0.564 61.886 61.300 0.037 0.000 1.478 153 I CB 0.001 38.026 38.000 0.043 0.000 1.097 153 I HN 0.302 nan 8.210 nan 0.000 0.455 154 K N 0.280 120.710 120.400 0.050 0.000 2.542 154 K HA 0.540 4.835 4.320 -0.041 0.000 0.259 154 K C -1.213 175.420 176.600 0.054 0.000 0.932 154 K CA -0.379 55.937 56.287 0.049 0.000 0.820 154 K CB 2.290 34.826 32.500 0.060 0.000 1.345 154 K HN 0.004 nan 8.250 nan 0.000 0.432 155 T N 2.216 116.793 114.554 0.039 0.000 2.900 155 T HA 0.553 4.878 4.350 -0.041 0.000 0.295 155 T C -1.843 172.900 174.700 0.071 0.000 1.044 155 T CA -0.429 61.695 62.100 0.040 0.000 0.995 155 T CB 1.410 70.231 68.868 -0.078 0.000 1.072 155 T HN 0.465 nan 8.240 nan 0.000 0.473 156 Q N 3.241 123.120 119.800 0.131 0.000 2.295 156 Q HA 0.459 4.774 4.340 -0.041 0.000 0.259 156 Q C -2.929 173.200 176.000 0.214 0.000 0.966 156 Q CA -1.927 53.971 55.803 0.157 0.000 0.763 156 Q CB 1.720 30.560 28.738 0.170 0.000 1.283 156 Q HN 0.235 nan 8.270 nan 0.000 0.445 157 P HA 0.299 nan 4.420 nan 0.000 0.269 157 P C -1.095 176.283 177.300 0.130 0.000 1.209 157 P CA 0.039 63.230 63.100 0.152 0.000 0.776 157 P CB 0.228 31.983 31.700 0.091 0.000 0.876 158 F N -1.092 118.761 119.950 -0.162 0.000 2.645 158 F HA 0.580 5.083 4.527 -0.041 0.000 0.310 158 F C -1.057 174.639 175.800 -0.173 0.000 1.102 158 F CA -1.437 56.228 58.000 -0.558 0.000 0.952 158 F CB 1.527 39.966 39.000 -0.936 0.000 1.326 158 F HN 0.185 nan 8.300 nan 0.000 0.456 159 Q N 2.553 122.407 119.800 0.090 0.000 2.257 159 Q HA 0.525 4.841 4.340 -0.041 0.000 0.255 159 Q C -1.425 174.677 176.000 0.169 0.000 0.920 159 Q CA -1.071 54.778 55.803 0.076 0.000 0.927 159 Q CB 1.805 30.641 28.738 0.163 0.000 1.229 159 Q HN 0.902 nan 8.270 nan 0.000 0.433 160 L N 3.589 124.821 121.223 0.015 0.000 2.380 160 L HA 0.217 4.533 4.340 -0.041 0.000 0.273 160 L C -0.706 176.115 176.870 -0.081 0.000 1.138 160 L CA 0.426 55.338 54.840 0.120 0.000 0.832 160 L CB 0.989 43.091 42.059 0.072 0.000 1.124 160 L HN 0.613 nan 8.230 nan 0.000 0.454 161 D N 3.604 123.771 120.400 -0.388 0.000 2.473 161 D HA 0.116 4.732 4.640 -0.041 0.000 0.226 161 D C -0.538 175.629 176.300 -0.220 0.000 1.089 161 D CA -0.426 53.297 54.000 -0.461 0.000 0.883 161 D CB 0.281 40.517 40.800 -0.939 0.000 1.029 161 D HN 0.425 nan 8.370 nan 0.000 0.517 162 N N 1.931 120.580 118.700 -0.085 0.000 2.374 162 N HA 0.111 4.826 4.740 -0.041 0.000 0.269 162 N C 1.347 176.859 175.510 0.003 0.000 1.310 162 N CA 1.527 54.571 53.050 -0.010 0.000 0.877 162 N CB 0.360 38.839 38.487 -0.014 0.000 1.096 162 N HN 0.687 nan 8.380 nan 0.000 0.484 163 G N 1.927 110.760 108.800 0.054 0.000 2.168 163 G HA2 -0.255 3.680 3.960 -0.041 0.000 0.263 163 G HA3 -0.255 3.680 3.960 -0.041 0.000 0.263 163 G C 0.026 174.972 174.900 0.076 0.000 0.977 163 G CA 0.189 45.330 45.100 0.069 0.000 0.659 163 G HN 0.604 nan 8.290 nan 0.000 0.533 164 Q N -0.355 119.488 119.800 0.072 0.000 2.221 164 Q HA 0.595 4.910 4.340 -0.041 0.000 0.242 164 Q C 0.553 176.657 176.000 0.174 0.000 0.940 164 Q CA -0.665 55.188 55.803 0.083 0.000 0.896 164 Q CB 1.753 30.502 28.738 0.018 0.000 1.226 164 Q HN 0.219 nan 8.270 nan 0.000 0.463 165 V N 1.228 121.198 119.914 0.094 0.000 2.530 165 V HA 0.434 4.529 4.120 -0.041 0.000 0.282 165 V C 0.014 176.058 176.094 -0.084 0.000 1.048 165 V CA -0.435 61.870 62.300 0.008 0.000 0.997 165 V CB 0.896 32.666 31.823 -0.089 0.000 0.987 165 V HN 0.792 nan 8.190 nan 0.000 0.477 166 A N 5.206 127.756 122.820 -0.451 0.000 2.317 166 A HA 0.727 5.022 4.320 -0.041 0.000 0.327 166 A C -0.247 176.981 177.584 -0.593 0.000 1.178 166 A CA -0.768 50.755 52.037 -0.857 0.000 0.817 166 A CB 0.599 18.668 19.000 -1.552 0.000 1.189 166 A HN 0.753 nan 8.150 nan 0.000 0.489 167 N N 0.836 119.279 118.700 -0.428 0.000 2.400 167 N HA 0.534 5.249 4.740 -0.041 0.000 0.288 167 N C -1.107 174.202 175.510 -0.336 0.000 1.024 167 N CA -0.220 52.659 53.050 -0.284 0.000 0.894 167 N CB 1.927 40.314 38.487 -0.166 0.000 1.173 167 N HN 0.312 nan 8.380 nan 0.000 0.487 168 V N 1.808 121.472 119.914 -0.416 0.000 2.555 168 V HA 0.530 4.625 4.120 -0.041 0.000 0.302 168 V C -0.160 175.739 176.094 -0.324 0.000 1.038 168 V CA -0.753 61.269 62.300 -0.464 0.000 0.887 168 V CB 2.197 33.432 31.823 -0.980 0.000 0.991 168 V HN 0.290 nan 8.190 nan 0.000 0.434 169 V N 5.827 125.638 119.914 -0.172 0.000 2.531 169 V HA 0.568 4.663 4.120 -0.041 0.000 0.301 169 V C -0.594 175.457 176.094 -0.073 0.000 1.034 169 V CA -0.341 61.894 62.300 -0.110 0.000 0.865 169 V CB 1.871 33.642 31.823 -0.087 0.000 0.995 169 V HN 0.703 nan 8.190 nan 0.000 0.424 170 I N 4.630 125.162 120.570 -0.063 0.000 2.466 170 I HA 0.572 4.717 4.170 -0.041 0.000 0.289 170 I C -0.468 175.574 176.117 -0.125 0.000 1.026 170 I CA -0.519 60.763 61.300 -0.031 0.000 1.078 170 I CB 2.026 40.061 38.000 0.058 0.000 1.249 170 I HN 0.528 nan 8.210 nan 0.000 0.429 171 K N 5.436 125.665 120.400 -0.284 0.000 2.422 171 K HA 0.491 4.786 4.320 -0.041 0.000 0.251 171 K C -2.035 174.298 176.600 -0.444 0.000 0.933 171 K CA -0.688 55.326 56.287 -0.455 0.000 0.798 171 K CB 2.346 34.435 32.500 -0.684 0.000 1.238 171 K HN 0.485 nan 8.250 nan 0.000 0.428 172 Y N 2.589 122.490 120.300 -0.666 0.000 2.338 172 Y HA 0.341 4.866 4.550 -0.041 0.000 0.333 172 Y C -1.452 174.236 175.900 -0.354 0.000 0.968 172 Y CA -0.886 56.869 58.100 -0.574 0.000 1.123 172 Y CB 1.512 39.283 38.460 -1.148 0.000 1.165 172 Y HN 0.583 nan 8.280 nan 0.000 0.452 173 D N 5.318 125.313 120.400 -0.675 0.000 2.412 173 D HA 0.348 4.963 4.640 -0.041 0.000 0.224 173 D C 0.736 176.614 176.300 -0.704 0.000 1.093 173 D CA 0.121 53.838 54.000 -0.471 0.000 0.850 173 D CB 1.852 42.517 40.800 -0.225 0.000 1.046 173 D HN 0.794 nan 8.370 nan 0.000 0.507 174 A N 2.088 124.615 122.820 -0.490 0.000 1.940 174 A HA -0.177 4.118 4.320 -0.041 0.000 0.219 174 A C 2.115 179.595 177.584 -0.174 0.000 1.176 174 A CA 1.397 53.270 52.037 -0.274 0.000 0.631 174 A CB -0.132 18.872 19.000 0.006 0.000 0.814 174 A HN 0.469 nan 8.150 nan 0.000 0.446 175 S N 0.487 116.101 115.700 -0.144 0.000 2.368 175 S HA -0.149 4.296 4.470 -0.041 0.000 0.225 175 S C 2.152 176.689 174.600 -0.105 0.000 1.030 175 S CA 1.786 59.929 58.200 -0.095 0.000 0.999 175 S CB -0.393 62.760 63.200 -0.079 0.000 0.844 175 S HN 0.895 nan 8.310 nan 0.000 0.459 176 S N 0.343 115.955 115.700 -0.148 0.000 2.517 176 S HA 0.243 4.688 4.470 -0.041 0.000 0.214 176 S C 0.463 174.986 174.600 -0.129 0.000 0.991 176 S CA -0.150 57.977 58.200 -0.123 0.000 0.906 176 S CB -0.315 62.810 63.200 -0.125 0.000 0.789 176 S HN 0.435 nan 8.310 nan 0.000 0.513 177 K N 0.123 120.394 120.400 -0.215 0.000 3.129 177 K HA -0.137 4.158 4.320 -0.041 0.000 0.273 177 K C -0.729 175.820 176.600 -0.085 0.000 1.123 177 K CA 0.401 56.595 56.287 -0.155 0.000 0.800 177 K CB -2.177 30.336 32.500 0.021 0.000 1.238 177 K HN 0.498 nan 8.250 nan 0.000 0.492 178 L N 1.612 122.699 121.223 -0.227 0.000 2.264 178 L HA 0.352 4.668 4.340 -0.041 0.000 0.289 178 L C -0.378 176.531 176.870 0.065 0.000 1.044 178 L CA -0.973 53.834 54.840 -0.056 0.000 0.807 178 L CB 0.759 42.757 42.059 -0.101 0.000 1.192 178 L HN 0.124 nan 8.230 nan 0.000 0.425 179 L N 5.702 127.074 121.223 0.249 0.000 2.265 179 L HA 0.406 4.721 4.340 -0.041 0.000 0.289 179 L C -0.699 176.326 176.870 0.259 0.000 1.033 179 L CA 0.073 55.103 54.840 0.316 0.000 0.814 179 L CB 0.679 42.935 42.059 0.328 0.000 1.203 179 L HN 0.621 nan 8.230 nan 0.000 0.423 180 H N 3.628 122.725 119.070 0.045 0.000 2.529 180 H HA 0.927 5.458 4.556 -0.040 0.000 0.348 180 H C -0.902 174.454 175.328 0.047 0.000 1.079 180 H CA -0.982 55.086 56.048 0.034 0.000 1.198 180 H CB 1.380 31.140 29.762 -0.004 0.000 1.521 180 H HN 0.743 nan 8.280 nan 0.000 0.514 181 A N 3.011 125.922 122.820 0.152 0.000 2.401 181 A HA 0.679 4.974 4.320 -0.041 0.000 0.310 181 A C -1.123 176.525 177.584 0.106 0.000 1.075 181 A CA -0.778 51.324 52.037 0.108 0.000 0.746 181 A CB 1.643 20.728 19.000 0.142 0.000 1.277 181 A HN 0.517 nan 8.150 nan 0.000 0.425 182 V N 1.601 121.557 119.914 0.070 0.000 2.789 182 V HA 0.664 4.759 4.120 -0.041 0.000 0.311 182 V C -1.028 175.080 176.094 0.024 0.000 1.073 182 V CA -0.504 61.830 62.300 0.056 0.000 0.921 182 V CB 1.704 33.538 31.823 0.019 0.000 1.009 182 V HN 0.918 nan 8.190 nan 0.000 0.426 183 L N 4.802 126.049 121.223 0.040 0.000 2.409 183 L HA 0.872 5.187 4.340 -0.041 0.000 0.272 183 L C -1.199 175.648 176.870 -0.039 0.000 0.980 183 L CA -0.114 54.692 54.840 -0.056 0.000 0.826 183 L CB 1.983 43.994 42.059 -0.081 0.000 1.268 183 L HN 0.459 nan 8.230 nan 0.000 0.407 184 V N 4.918 124.734 119.914 -0.163 0.000 2.588 184 V HA 0.407 4.503 4.120 -0.041 0.000 0.304 184 V C -1.276 174.708 176.094 -0.183 0.000 1.042 184 V CA -0.500 61.736 62.300 -0.107 0.000 0.877 184 V CB 1.770 33.543 31.823 -0.084 0.000 0.996 184 V HN 0.560 nan 8.190 nan 0.000 0.425 185 Y N 5.942 126.241 120.300 -0.001 0.000 2.491 185 Y HA 0.369 4.894 4.550 -0.041 0.000 0.334 185 Y C -1.670 174.216 175.900 -0.022 0.000 0.969 185 Y CA -2.238 55.856 58.100 -0.011 0.000 1.241 185 Y CB 1.778 40.271 38.460 0.055 0.000 1.105 185 Y HN 0.502 nan 8.280 nan 0.000 0.503 186 P HA -0.222 nan 4.420 nan 0.000 0.216 186 P C 1.525 178.859 177.300 0.056 0.000 1.150 186 P CA 2.192 65.322 63.100 0.050 0.000 0.843 186 P CB 0.301 32.009 31.700 0.013 0.000 0.787 187 S N -0.254 115.492 115.700 0.076 0.000 2.353 187 S HA -0.181 4.265 4.470 -0.041 0.000 0.222 187 S C 2.043 176.658 174.600 0.023 0.000 1.035 187 S CA 1.985 60.205 58.200 0.034 0.000 1.025 187 S CB -1.661 61.548 63.200 0.014 0.000 0.902 187 S HN 0.305 nan 8.310 nan 0.000 0.440 188 S N 0.155 115.878 115.700 0.038 0.000 2.524 188 S HA 0.479 4.924 4.470 -0.041 0.000 0.216 188 S C 1.616 176.238 174.600 0.036 0.000 0.987 188 S CA 0.411 58.627 58.200 0.026 0.000 0.909 188 S CB -0.260 62.952 63.200 0.020 0.000 0.781 188 S HN 1.510 nan 8.310 nan 0.000 0.521 189 G N 1.204 110.035 108.800 0.052 0.000 2.148 189 G HA2 -0.121 3.814 3.960 -0.041 0.000 0.254 189 G HA3 -0.121 3.814 3.960 -0.041 0.000 0.254 189 G C 0.221 175.125 174.900 0.007 0.000 0.981 189 G CA -0.058 45.056 45.100 0.024 0.000 0.670 189 G HN 1.265 nan 8.290 nan 0.000 0.528 190 A N -0.209 122.638 122.820 0.046 0.000 2.440 190 A HA 0.704 4.999 4.320 -0.041 0.000 0.251 190 A C 0.334 177.823 177.584 -0.158 0.000 1.089 190 A CA 0.225 52.230 52.037 -0.053 0.000 0.779 190 A CB 0.328 19.392 19.000 0.106 0.000 1.022 190 A HN 0.857 nan 8.150 nan 0.000 0.492 191 I N 2.126 122.475 120.570 -0.369 0.000 2.466 191 I HA 0.409 4.554 4.170 -0.041 0.000 0.289 191 I C -1.327 174.498 176.117 -0.486 0.000 1.026 191 I CA -0.345 60.785 61.300 -0.284 0.000 1.078 191 I CB 1.645 39.561 38.000 -0.140 0.000 1.249 191 I HN 0.642 nan 8.210 nan 0.000 0.429 192 Y N 3.063 123.388 120.300 0.042 0.000 2.462 192 Y HA 0.644 5.169 4.550 -0.042 0.000 0.346 192 Y C 0.253 176.181 175.900 0.046 0.000 0.976 192 Y CA -0.818 57.321 58.100 0.065 0.000 1.044 192 Y CB 2.396 40.909 38.460 0.087 0.000 1.230 192 Y HN 0.381 nan 8.280 nan 0.000 0.455 193 T N 3.444 118.119 114.554 0.203 0.000 2.909 193 T HA 0.833 5.158 4.350 -0.041 0.000 0.299 193 T C -1.634 173.148 174.700 0.136 0.000 1.073 193 T CA -0.454 61.728 62.100 0.137 0.000 0.999 193 T CB 0.601 69.521 68.868 0.086 0.000 1.098 193 T HN 0.427 nan 8.240 nan 0.000 0.477 194 I N 2.299 122.942 120.570 0.122 0.000 2.752 194 I HA 0.856 5.001 4.170 -0.041 0.000 0.295 194 I C -0.521 175.663 176.117 0.111 0.000 1.219 194 I CA -0.845 60.521 61.300 0.110 0.000 1.030 194 I CB 2.081 40.144 38.000 0.106 0.000 1.259 194 I HN 0.837 nan 8.210 nan 0.000 0.423 195 A N 2.854 125.729 122.820 0.093 0.000 2.574 195 A HA 0.959 5.255 4.320 -0.041 0.000 0.297 195 A C -1.345 176.285 177.584 0.077 0.000 1.062 195 A CA -0.423 51.671 52.037 0.094 0.000 0.686 195 A CB 2.145 21.176 19.000 0.052 0.000 1.285 195 A HN 0.638 nan 8.150 nan 0.000 0.403 196 E N 0.603 120.858 120.200 0.092 0.000 2.407 196 E HA 0.554 4.880 4.350 -0.041 0.000 0.279 196 E C -1.513 175.144 176.600 0.094 0.000 1.012 196 E CA -0.678 55.770 56.400 0.080 0.000 0.800 196 E CB 1.216 30.968 29.700 0.087 0.000 1.276 196 E HN 0.486 nan 8.360 nan 0.000 0.452 197 I N 2.332 122.948 120.570 0.076 0.000 2.416 197 I HA 0.316 4.462 4.170 -0.041 0.000 0.288 197 I C -0.317 175.871 176.117 0.118 0.000 1.051 197 I CA -0.469 60.881 61.300 0.082 0.000 1.375 197 I CB 0.574 38.602 38.000 0.047 0.000 1.407 197 I HN 0.245 nan 8.210 nan 0.000 0.516 198 V N 5.500 125.527 119.914 0.188 0.000 2.567 198 V HA 0.194 4.289 4.120 -0.041 0.000 0.298 198 V C -0.462 175.752 176.094 0.201 0.000 1.047 198 V CA -0.803 61.601 62.300 0.172 0.000 0.880 198 V CB 2.206 34.131 31.823 0.170 0.000 1.009 198 V HN 0.615 nan 8.190 nan 0.000 0.429 199 D N 3.703 124.162 120.400 0.099 0.000 2.411 199 D HA 0.262 4.877 4.640 -0.041 0.000 0.225 199 D C 0.967 177.252 176.300 -0.026 0.000 1.156 199 D CA 0.029 54.069 54.000 0.066 0.000 0.874 199 D CB 1.959 42.757 40.800 -0.005 0.000 1.034 199 D HN 0.218 nan 8.370 nan 0.000 0.502 200 V N 4.826 124.717 119.914 -0.038 0.000 2.453 200 V HA -0.270 3.826 4.120 -0.041 0.000 0.252 200 V C 2.203 178.109 176.094 -0.312 0.000 1.068 200 V CA 1.752 63.966 62.300 -0.142 0.000 1.070 200 V CB -0.269 31.460 31.823 -0.157 0.000 0.664 200 V HN 0.589 nan 8.190 nan 0.000 0.461 201 K N -0.554 119.520 120.400 -0.544 0.000 2.280 201 K HA -0.182 4.113 4.320 -0.041 0.000 0.202 201 K C 1.985 178.248 176.600 -0.560 0.000 1.047 201 K CA 1.235 56.857 56.287 -1.107 0.000 0.942 201 K CB -0.150 31.702 32.500 -1.081 0.000 0.739 201 K HN 0.595 nan 8.250 nan 0.000 0.457 202 Q N -0.032 119.611 119.800 -0.262 0.000 2.424 202 Q HA -0.002 4.313 4.340 -0.041 0.000 0.204 202 Q C 1.647 177.631 176.000 -0.026 0.000 0.933 202 Q CA 0.480 56.219 55.803 -0.108 0.000 0.929 202 Q CB 0.551 29.253 28.738 -0.060 0.000 1.037 202 Q HN 0.107 nan 8.270 nan 0.000 0.511 203 V N -0.128 119.773 119.914 -0.021 0.000 2.743 203 V HA 0.084 4.179 4.120 -0.041 0.000 0.237 203 V C 0.922 177.086 176.094 0.117 0.000 1.113 203 V CA 0.405 62.738 62.300 0.055 0.000 1.141 203 V CB 0.160 32.015 31.823 0.053 0.000 0.873 203 V HN 0.141 nan 8.190 nan 0.000 0.486 204 L N 2.490 123.795 121.223 0.137 0.000 2.379 204 L HA 0.395 4.710 4.340 -0.041 0.000 0.269 204 L C -2.163 174.968 176.870 0.434 0.000 1.084 204 L CA -1.747 53.236 54.840 0.239 0.000 0.802 204 L CB 0.787 42.972 42.059 0.210 0.000 1.175 204 L HN 0.129 nan 8.230 nan 0.000 0.448 205 P HA 0.049 nan 4.420 nan 0.000 0.273 205 P C -0.108 177.306 177.300 0.190 0.000 1.250 205 P CA -0.235 63.030 63.100 0.276 0.000 0.793 205 P CB 0.744 32.547 31.700 0.172 0.000 1.011 206 E N -0.411 119.692 120.200 -0.162 0.000 2.153 206 E HA -0.132 4.193 4.350 -0.041 0.000 0.194 206 E C -0.148 176.345 176.600 -0.178 0.000 0.988 206 E CA 1.401 57.520 56.400 -0.468 0.000 0.811 206 E CB -0.065 29.371 29.700 -0.440 0.000 0.746 206 E HN 0.467 nan 8.360 nan 0.000 0.466 207 W N 0.309 121.610 121.300 0.002 0.000 2.702 207 W HA 0.396 5.033 4.660 -0.038 0.000 0.331 207 W C -0.607 175.929 176.519 0.028 0.000 1.049 207 W CA -0.794 56.566 57.345 0.026 0.000 1.230 207 W CB 1.414 30.837 29.460 -0.061 0.000 1.408 207 W HN -0.287 nan 8.180 nan 0.000 0.492 208 V N -0.775 119.261 119.914 0.203 0.000 3.102 208 V HA 0.643 4.738 4.120 -0.041 0.000 0.312 208 V C -1.057 175.074 176.094 0.063 0.000 1.135 208 V CA -1.052 61.311 62.300 0.106 0.000 1.022 208 V CB 2.149 33.992 31.823 0.032 0.000 1.056 208 V HN 0.335 nan 8.190 nan 0.000 0.436 209 D N 1.423 121.819 120.400 -0.008 0.000 2.163 209 D HA 0.645 5.261 4.640 -0.041 0.000 0.248 209 D C -0.271 175.896 176.300 -0.221 0.000 1.035 209 D CA -0.001 53.962 54.000 -0.063 0.000 0.872 209 D CB 2.005 42.770 40.800 -0.058 0.000 1.183 209 D HN 0.973 nan 8.370 nan 0.000 0.445 210 V N -0.621 119.145 119.914 -0.247 0.000 2.581 210 V HA 1.037 5.132 4.120 -0.041 0.000 0.303 210 V C 0.264 176.155 176.094 -0.339 0.000 1.041 210 V CA -0.389 61.660 62.300 -0.417 0.000 0.907 210 V CB 1.397 32.968 31.823 -0.419 0.000 0.994 210 V HN 0.579 nan 8.190 nan 0.000 0.442 211 G N 2.841 111.180 108.800 -0.769 0.000 2.606 211 G HA2 0.688 4.623 3.960 -0.041 0.000 0.300 211 G HA3 0.688 4.623 3.960 -0.041 0.000 0.300 211 G C -1.910 172.592 174.900 -0.663 0.000 1.360 211 G CA -0.986 43.746 45.100 -0.613 0.000 0.783 211 G HN 0.893 nan 8.290 nan 0.000 0.484 212 L N 0.248 121.218 121.223 -0.422 0.000 2.401 212 L HA 0.777 5.092 4.340 -0.041 0.000 0.266 212 L C -0.250 176.575 176.870 -0.075 0.000 0.991 212 L CA -0.843 53.799 54.840 -0.330 0.000 0.818 212 L CB 2.396 44.037 42.059 -0.696 0.000 1.321 212 L HN 0.594 nan 8.230 nan 0.000 0.413 213 S N 0.603 116.277 115.700 -0.044 0.000 2.549 213 S HA 0.923 5.368 4.470 -0.041 0.000 0.280 213 S C -0.790 173.694 174.600 -0.193 0.000 1.109 213 S CA -0.315 57.819 58.200 -0.111 0.000 0.905 213 S CB 2.028 65.111 63.200 -0.195 0.000 1.081 213 S HN 0.820 nan 8.310 nan 0.000 0.477 214 G N 0.937 109.598 108.800 -0.232 0.000 2.660 214 G HA2 0.839 4.774 3.960 -0.041 0.000 0.294 214 G HA3 0.839 4.774 3.960 -0.041 0.000 0.294 214 G C -1.370 173.344 174.900 -0.310 0.000 1.369 214 G CA -0.238 44.638 45.100 -0.373 0.000 0.912 214 G HN 1.160 nan 8.290 nan 0.000 0.479 215 A N 0.249 122.851 122.820 -0.364 0.000 2.547 215 A HA 0.912 5.207 4.320 -0.041 0.000 0.297 215 A C -0.015 177.576 177.584 0.012 0.000 1.056 215 A CA -0.030 51.922 52.037 -0.143 0.000 0.688 215 A CB 1.477 20.411 19.000 -0.110 0.000 1.282 215 A HN 1.669 nan 8.150 nan 0.000 0.400 216 T N -0.538 114.091 114.554 0.124 0.000 2.937 216 T HA 0.768 5.093 4.350 -0.041 0.000 0.283 216 T C 0.754 175.606 174.700 0.255 0.000 1.012 216 T CA -0.055 62.181 62.100 0.226 0.000 0.997 216 T CB 1.289 70.302 68.868 0.242 0.000 1.136 216 T HN 1.601 nan 8.240 nan 0.000 0.551 217 G N -0.795 108.134 108.800 0.215 0.000 2.667 217 G HA2 0.453 4.388 3.960 -0.041 0.000 0.250 217 G HA3 0.453 4.388 3.960 -0.041 0.000 0.250 217 G C 0.978 176.014 174.900 0.227 0.000 1.212 217 G CA -0.403 44.773 45.100 0.127 0.000 0.874 217 G HN 1.118 nan 8.290 nan 0.000 0.561 218 A N -0.405 122.292 122.820 -0.206 0.000 2.208 218 A HA 0.255 4.550 4.320 -0.041 0.000 0.209 218 A C 1.151 178.687 177.584 -0.080 0.000 1.161 218 A CA 1.023 52.806 52.037 -0.424 0.000 0.782 218 A CB -0.316 18.148 19.000 -0.894 0.000 0.816 218 A HN 0.769 nan 8.150 nan 0.000 0.477 219 Q N -1.079 118.604 119.800 -0.195 0.000 2.433 219 Q HA 0.532 4.847 4.340 -0.041 0.000 0.279 219 Q C -0.354 175.028 176.000 -1.031 0.000 1.105 219 Q CA -1.111 54.387 55.803 -0.509 0.000 0.815 219 Q CB 1.201 29.715 28.738 -0.373 0.000 1.403 219 Q HN 0.224 nan 8.270 nan 0.000 0.435 220 R N 0.989 120.538 120.500 -1.585 0.000 2.504 220 R HA -0.117 4.198 4.340 -0.041 0.000 0.291 220 R C -0.689 175.040 176.300 -0.951 0.000 0.974 220 R CA 1.163 56.188 56.100 -1.792 0.000 1.077 220 R CB -0.104 29.583 30.300 -1.022 0.000 0.926 220 R HN 0.855 nan 8.270 nan 0.000 0.407 221 D N 0.965 120.863 120.400 -0.836 0.000 3.059 221 D HA -0.202 4.413 4.640 -0.041 0.000 0.220 221 D C -0.745 175.359 176.300 -0.326 0.000 1.169 221 D CA 1.569 55.241 54.000 -0.547 0.000 0.902 221 D CB -1.037 39.207 40.800 -0.926 0.000 1.116 221 D HN 0.663 nan 8.370 nan 0.000 0.417 222 A N 0.086 122.791 122.820 -0.191 0.000 2.807 222 A HA 0.631 4.926 4.320 -0.041 0.000 0.307 222 A C 0.585 178.226 177.584 0.095 0.000 1.532 222 A CA 0.769 52.769 52.037 -0.062 0.000 1.215 222 A CB 0.221 19.132 19.000 -0.149 0.000 1.127 222 A HN 0.492 nan 8.150 nan 0.000 0.543 223 A N 2.423 125.354 122.820 0.186 0.000 2.602 223 A HA 0.894 5.189 4.320 -0.041 0.000 0.290 223 A C -0.716 177.001 177.584 0.222 0.000 1.114 223 A CA -0.270 51.913 52.037 0.243 0.000 0.683 223 A CB 1.223 20.402 19.000 0.298 0.000 1.281 223 A HN 1.004 nan 8.150 nan 0.000 0.416 224 E N -0.903 119.370 120.200 0.122 0.000 2.439 224 E HA 0.590 4.915 4.350 -0.041 0.000 0.279 224 E C -0.682 175.806 176.600 -0.187 0.000 1.077 224 E CA -0.488 55.904 56.400 -0.014 0.000 0.849 224 E CB 0.963 30.648 29.700 -0.025 0.000 1.408 224 E HN 0.869 nan 8.360 nan 0.000 0.457 225 T N -1.648 112.774 114.554 -0.220 0.000 2.847 225 T HA 0.506 4.831 4.350 -0.041 0.000 0.279 225 T C -0.399 173.985 174.700 -0.525 0.000 0.984 225 T CA -0.478 61.483 62.100 -0.232 0.000 0.988 225 T CB 0.581 69.410 68.868 -0.065 0.000 1.040 225 T HN 0.605 nan 8.240 nan 0.000 0.528 226 H N -0.335 118.768 119.070 0.054 0.000 2.661 226 H HA 0.340 4.871 4.556 -0.041 0.000 0.243 226 H C -1.373 173.941 175.328 -0.023 0.000 1.410 226 H CA -0.790 55.280 56.048 0.036 0.000 1.509 226 H CB 0.260 30.012 29.762 -0.018 0.000 1.761 226 H HN 0.535 nan 8.280 nan 0.000 0.576 227 D N 1.815 122.236 120.400 0.035 0.000 2.198 227 D HA 0.302 4.917 4.640 -0.041 0.000 0.245 227 D C -0.060 176.084 176.300 -0.260 0.000 1.079 227 D CA -0.406 53.511 54.000 -0.139 0.000 0.854 227 D CB 2.565 43.263 40.800 -0.171 0.000 1.148 227 D HN 0.126 nan 8.370 nan 0.000 0.456 228 V N 3.029 122.747 119.914 -0.327 0.000 2.495 228 V HA 0.165 4.261 4.120 -0.041 0.000 0.298 228 V C -0.064 175.938 176.094 -0.153 0.000 1.031 228 V CA -0.538 61.660 62.300 -0.170 0.000 0.871 228 V CB 1.401 33.153 31.823 -0.119 0.000 0.988 228 V HN 0.522 nan 8.190 nan 0.000 0.432 229 Y N 1.684 122.244 120.300 0.434 0.000 2.522 229 Y HA 0.273 4.798 4.550 -0.041 0.000 0.277 229 Y C 1.253 177.379 175.900 0.376 0.000 1.104 229 Y CA 0.355 58.699 58.100 0.407 0.000 1.260 229 Y CB 0.548 39.145 38.460 0.228 0.000 1.151 229 Y HN 0.719 nan 8.280 nan 0.000 0.539 230 S N -2.198 113.827 115.700 0.542 0.000 2.565 230 S HA 0.532 4.977 4.470 -0.041 0.000 0.269 230 S C -2.015 172.964 174.600 0.632 0.000 1.153 230 S CA -0.769 57.624 58.200 0.322 0.000 0.835 230 S CB 2.257 65.599 63.200 0.237 0.000 1.122 230 S HN 0.192 nan 8.310 nan 0.000 0.462 231 W N 2.037 123.577 121.300 0.400 0.000 3.615 231 W HA 0.660 5.297 4.660 -0.038 0.000 0.319 231 W C -1.410 175.387 176.519 0.464 0.000 1.172 231 W CA -0.227 57.434 57.345 0.526 0.000 1.240 231 W CB 1.396 31.264 29.460 0.680 0.000 1.313 231 W HN 1.305 nan 8.180 nan 0.000 0.487 232 S N 4.507 120.352 115.700 0.243 0.000 2.599 232 S HA 0.912 5.357 4.470 -0.041 0.000 0.287 232 S C -1.561 172.772 174.600 -0.445 0.000 1.105 232 S CA -0.671 57.408 58.200 -0.202 0.000 0.899 232 S CB 2.875 66.022 63.200 -0.088 0.000 1.100 232 S HN 0.742 nan 8.310 nan 0.000 0.482 233 F N 0.746 120.050 119.950 -1.076 0.000 2.665 233 F HA 0.697 5.198 4.527 -0.042 0.000 0.308 233 F C -1.530 173.882 175.800 -0.647 0.000 1.112 233 F CA -0.249 57.212 58.000 -0.897 0.000 0.972 233 F CB 2.020 40.181 39.000 -1.398 0.000 1.295 233 F HN 0.912 nan 8.300 nan 0.000 0.440 234 Q N 4.071 123.289 119.800 -0.969 0.000 2.320 234 Q HA 0.823 5.138 4.340 -0.041 0.000 0.272 234 Q C -2.251 173.333 176.000 -0.694 0.000 1.023 234 Q CA -0.506 54.944 55.803 -0.589 0.000 0.855 234 Q CB 2.297 30.825 28.738 -0.349 0.000 1.367 234 Q HN 1.059 nan 8.270 nan 0.000 0.406 235 A N 2.160 124.776 122.820 -0.341 0.000 2.486 235 A HA 0.879 5.174 4.320 -0.041 0.000 0.300 235 A C -1.310 176.261 177.584 -0.022 0.000 1.048 235 A CA -0.588 51.369 52.037 -0.133 0.000 0.696 235 A CB 2.146 21.160 19.000 0.024 0.000 1.278 235 A HN 0.616 nan 8.150 nan 0.000 0.405 236 S N 1.515 117.222 115.700 0.012 0.000 2.647 236 S HA 0.503 4.948 4.470 -0.041 0.000 0.300 236 S C -0.948 173.664 174.600 0.021 0.000 1.129 236 S CA -0.371 57.835 58.200 0.010 0.000 1.029 236 S CB 1.121 64.315 63.200 -0.010 0.000 1.007 236 S HN 0.639 nan 8.310 nan 0.000 0.484 237 L N 5.555 126.779 121.223 0.002 0.000 2.255 237 L HA 0.395 4.711 4.340 -0.041 0.000 0.289 237 L C -2.128 174.734 176.870 -0.013 0.000 1.046 237 L CA -2.355 52.469 54.840 -0.026 0.000 0.816 237 L CB 1.488 43.477 42.059 -0.117 0.000 1.197 237 L HN 0.355 nan 8.230 nan 0.000 0.427 238 P HA 0.104 nan 4.420 nan 0.000 0.266 238 P C -0.609 176.692 177.300 0.001 0.000 1.419 238 P CA 0.402 63.504 63.100 0.003 0.000 1.112 238 P CB 0.716 32.420 31.700 0.006 0.000 1.438 239 E N 0.000 120.202 120.200 0.004 0.000 2.725 239 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 239 E CA 0.000 56.407 56.400 0.012 0.000 0.976 239 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440