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 2q5c_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLSLKIALIS QNENLLNLFP KLALEKNFIP ITKTASLTRA SKIAFGLQDE DATA SEQUENCE VDAIISRGAT SDYIKKSVSI PSISIKVTRF DTMRAVYNAK RFGNELALIA DATA SEQUENCE YKHSIVDKHE IEAMLGVKIK EFLFSSEDEI TTLISKVKTE NIKIVVSGKT DATA SEQUENCE VTDEAIKQGL YGETINSGEE SLRRAIEEAL NLIEVRN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.607 174.600 0.011 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 L N 2.156 123.386 121.223 0.012 0.000 2.558 1 L HA 0.252 4.588 4.340 -0.006 0.000 0.225 1 L C 0.674 177.557 176.870 0.022 0.000 1.128 1 L CA 0.261 55.109 54.840 0.014 0.000 0.868 1 L CB 0.121 42.187 42.059 0.012 0.000 1.006 1 L HN 0.549 nan 8.230 nan 0.000 0.454 2 S N 1.023 116.738 115.700 0.025 0.000 2.549 2 S HA 0.330 4.796 4.470 -0.006 0.000 0.279 2 S C 0.015 174.645 174.600 0.050 0.000 1.321 2 S CA -0.378 57.845 58.200 0.038 0.000 1.054 2 S CB 0.831 64.052 63.200 0.035 0.000 0.899 2 S HN 0.086 nan 8.310 nan 0.000 0.497 3 L N 3.263 124.531 121.223 0.075 0.000 2.375 3 L HA 0.457 4.793 4.340 -0.006 0.000 0.271 3 L C 0.251 177.199 176.870 0.131 0.000 1.107 3 L CA -0.313 54.575 54.840 0.081 0.000 0.806 3 L CB 0.670 42.774 42.059 0.074 0.000 1.146 3 L HN 0.491 nan 8.230 nan 0.000 0.447 4 K N 4.418 124.874 120.400 0.094 0.000 2.426 4 K HA 0.656 4.972 4.320 -0.006 0.000 0.254 4 K C -1.291 175.364 176.600 0.093 0.000 0.936 4 K CA -0.413 55.955 56.287 0.134 0.000 0.801 4 K CB 2.421 34.976 32.500 0.092 0.000 1.139 4 K HN 0.426 nan 8.250 nan 0.000 0.424 5 I N 2.008 122.679 120.570 0.168 0.000 2.498 5 I HA 0.416 4.583 4.170 -0.006 0.000 0.290 5 I C -0.525 175.784 176.117 0.321 0.000 1.032 5 I CA -1.021 60.342 61.300 0.105 0.000 1.073 5 I CB 2.091 39.973 38.000 -0.197 0.000 1.251 5 I HN 0.613 nan 8.210 nan 0.000 0.426 6 A N 6.329 129.249 122.820 0.166 0.000 2.290 6 A HA 0.732 5.048 4.320 -0.006 0.000 0.310 6 A C -0.995 176.533 177.584 -0.094 0.000 1.202 6 A CA -0.422 51.680 52.037 0.107 0.000 0.837 6 A CB 1.098 20.125 19.000 0.045 0.000 1.139 6 A HN 0.613 nan 8.150 nan 0.000 0.509 7 L N 3.616 124.634 121.223 -0.342 0.000 2.296 7 L HA 0.686 5.022 4.340 -0.006 0.000 0.286 7 L C -0.940 175.771 176.870 -0.265 0.000 1.023 7 L CA -0.131 54.376 54.840 -0.555 0.000 0.812 7 L CB 0.836 42.136 42.059 -1.266 0.000 1.223 7 L HN 0.572 nan 8.230 nan 0.000 0.421 8 I N 4.841 125.306 120.570 -0.175 0.000 2.382 8 I HA 0.561 4.727 4.170 -0.006 0.000 0.285 8 I C -0.227 175.834 176.117 -0.095 0.000 1.007 8 I CA -0.197 61.043 61.300 -0.100 0.000 1.142 8 I CB 1.518 39.484 38.000 -0.058 0.000 1.289 8 I HN 0.698 nan 8.210 nan 0.000 0.453 9 S N 4.038 119.690 115.700 -0.081 0.000 2.588 9 S HA 0.370 4.836 4.470 -0.006 0.000 0.269 9 S C -0.490 174.082 174.600 -0.046 0.000 1.157 9 S CA -0.499 57.661 58.200 -0.066 0.000 0.824 9 S CB 2.076 65.229 63.200 -0.078 0.000 1.126 9 S HN 0.661 nan 8.310 nan 0.000 0.464 10 Q N 1.032 120.810 119.800 -0.037 0.000 2.194 10 Q HA 0.267 4.603 4.340 -0.006 0.000 0.214 10 Q C -0.223 175.767 176.000 -0.015 0.000 0.838 10 Q CA -0.197 55.590 55.803 -0.027 0.000 0.972 10 Q CB 0.334 29.054 28.738 -0.030 0.000 1.131 10 Q HN 0.491 nan 8.270 nan 0.000 0.498 11 N N 1.688 120.380 118.700 -0.013 0.000 2.437 11 N HA -0.007 4.729 4.740 -0.006 0.000 0.243 11 N C 0.473 175.987 175.510 0.007 0.000 1.041 11 N CA 0.181 53.231 53.050 -0.000 0.000 0.940 11 N CB 0.905 39.393 38.487 0.003 0.000 1.133 11 N HN 0.109 nan 8.380 nan 0.000 0.506 12 E N 2.793 123.001 120.200 0.012 0.000 2.160 12 E HA -0.161 4.185 4.350 -0.006 0.000 0.195 12 E C 0.813 177.431 176.600 0.029 0.000 0.991 12 E CA 1.090 57.501 56.400 0.019 0.000 0.810 12 E CB 0.130 29.841 29.700 0.018 0.000 0.742 12 E HN 0.594 nan 8.360 nan 0.000 0.466 13 N N 0.679 119.398 118.700 0.031 0.000 2.142 13 N HA -0.073 4.663 4.740 -0.006 0.000 0.186 13 N C 2.060 177.603 175.510 0.054 0.000 1.023 13 N CA 0.610 53.685 53.050 0.041 0.000 0.852 13 N CB -0.351 38.160 38.487 0.040 0.000 0.998 13 N HN 0.171 nan 8.380 nan 0.000 0.424 14 L N 0.365 121.617 121.223 0.048 0.000 2.056 14 L HA -0.088 4.248 4.340 -0.006 0.000 0.207 14 L C 2.085 179.003 176.870 0.080 0.000 1.078 14 L CA 0.803 55.679 54.840 0.060 0.000 0.749 14 L CB -0.445 41.628 42.059 0.023 0.000 0.901 14 L HN 0.135 nan 8.230 nan 0.000 0.433 15 L N -0.417 120.836 121.223 0.049 0.000 2.083 15 L HA -0.203 4.133 4.340 -0.006 0.000 0.209 15 L C 2.019 178.957 176.870 0.113 0.000 1.083 15 L CA 1.553 56.432 54.840 0.065 0.000 0.752 15 L CB -0.584 41.494 42.059 0.031 0.000 0.899 15 L HN 0.356 nan 8.230 nan 0.000 0.433 16 N N -0.415 118.336 118.700 0.085 0.000 2.300 16 N HA -0.147 4.590 4.740 -0.006 0.000 0.179 16 N C 1.713 177.277 175.510 0.090 0.000 1.016 16 N CA 0.434 53.530 53.050 0.077 0.000 0.876 16 N CB 0.007 38.524 38.487 0.051 0.000 0.979 16 N HN 0.126 nan 8.380 nan 0.000 0.432 17 L N 0.193 121.481 121.223 0.109 0.000 2.109 17 L HA 0.019 4.355 4.340 -0.006 0.000 0.207 17 L C 1.748 178.710 176.870 0.152 0.000 1.086 17 L CA 1.290 56.196 54.840 0.110 0.000 0.760 17 L CB -0.656 41.470 42.059 0.112 0.000 0.910 17 L HN 0.066 nan 8.230 nan 0.000 0.437 18 F N 1.572 121.548 119.950 0.042 0.000 2.091 18 F HA -0.114 4.408 4.527 -0.008 0.000 0.299 18 F C -0.604 175.209 175.800 0.021 0.000 1.103 18 F CA 1.653 59.695 58.000 0.070 0.000 1.228 18 F CB -1.665 37.393 39.000 0.096 0.000 0.984 18 F HN 0.187 nan 8.300 nan 0.000 0.477 19 P HA -0.147 nan 4.420 nan 0.000 0.222 19 P C 1.044 178.216 177.300 -0.213 0.000 1.147 19 P CA 1.835 64.827 63.100 -0.180 0.000 0.790 19 P CB -0.142 31.530 31.700 -0.046 0.000 0.780 20 K N -0.446 119.884 120.400 -0.117 0.000 2.103 20 K HA 0.002 4.318 4.320 -0.006 0.000 0.204 20 K C 2.008 178.520 176.600 -0.148 0.000 1.052 20 K CA 1.006 57.230 56.287 -0.105 0.000 0.945 20 K CB -0.585 31.891 32.500 -0.040 0.000 0.722 20 K HN 0.173 nan 8.250 nan 0.000 0.443 21 L N 0.610 121.743 121.223 -0.150 0.000 2.141 21 L HA -0.087 4.249 4.340 -0.006 0.000 0.209 21 L C 2.561 179.224 176.870 -0.345 0.000 1.094 21 L CA 0.732 55.487 54.840 -0.143 0.000 0.763 21 L CB -0.611 41.445 42.059 -0.005 0.000 0.908 21 L HN 0.180 nan 8.230 nan 0.000 0.437 22 A N 0.417 122.799 122.820 -0.731 0.000 1.972 22 A HA -0.144 4.173 4.320 -0.006 0.000 0.219 22 A C 2.279 179.417 177.584 -0.743 0.000 1.169 22 A CA 1.283 52.467 52.037 -1.422 0.000 0.635 22 A CB -0.549 17.495 19.000 -1.594 0.000 0.810 22 A HN 0.357 nan 8.150 nan 0.000 0.446 23 L N -0.906 120.063 121.223 -0.423 0.000 2.056 23 L HA -0.198 4.138 4.340 -0.006 0.000 0.207 23 L C 2.613 179.377 176.870 -0.176 0.000 1.078 23 L CA 1.648 56.339 54.840 -0.249 0.000 0.749 23 L CB -0.665 41.292 42.059 -0.169 0.000 0.901 23 L HN 0.482 nan 8.230 nan 0.000 0.433 24 E N 0.122 120.231 120.200 -0.152 0.000 2.077 24 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 24 E C 1.520 178.088 176.600 -0.054 0.000 0.989 24 E CA 0.956 57.309 56.400 -0.079 0.000 0.800 24 E CB 0.155 29.826 29.700 -0.049 0.000 0.746 24 E HN 0.276 nan 8.360 nan 0.000 0.452 25 K N 0.573 120.936 120.400 -0.063 0.000 2.387 25 K HA 0.049 4.365 4.320 -0.006 0.000 0.198 25 K C 0.099 176.741 176.600 0.069 0.000 1.022 25 K CA -0.140 56.180 56.287 0.055 0.000 1.128 25 K CB 0.124 32.757 32.500 0.222 0.000 0.853 25 K HN 0.011 nan 8.250 nan 0.000 0.523 26 N N 1.286 119.945 118.700 -0.068 0.000 2.696 26 N HA -0.218 4.519 4.740 -0.006 0.000 0.256 26 N C -1.141 174.396 175.510 0.045 0.000 1.031 26 N CA 0.446 53.466 53.050 -0.049 0.000 0.730 26 N CB -1.509 36.975 38.487 -0.004 0.000 0.894 26 N HN 0.312 nan 8.380 nan 0.000 0.544 27 F N -1.506 118.400 119.950 -0.073 0.000 2.620 27 F HA 0.726 5.249 4.527 -0.007 0.000 0.320 27 F C 0.037 175.789 175.800 -0.079 0.000 1.069 27 F CA -1.523 56.439 58.000 -0.064 0.000 0.953 27 F CB 0.933 39.897 39.000 -0.060 0.000 1.322 27 F HN -0.077 nan 8.300 nan 0.000 0.479 28 I N 3.945 124.613 120.570 0.163 0.000 2.352 28 I HA 0.299 4.465 4.170 -0.006 0.000 0.290 28 I C -2.237 174.000 176.117 0.199 0.000 1.036 28 I CA -1.833 59.506 61.300 0.065 0.000 1.336 28 I CB 1.144 39.193 38.000 0.081 0.000 1.407 28 I HN 0.370 nan 8.210 nan 0.000 0.497 29 P HA 0.443 nan 4.420 nan 0.000 0.286 29 P C -0.928 176.532 177.300 0.266 0.000 1.261 29 P CA -0.412 62.814 63.100 0.209 0.000 0.821 29 P CB 1.764 33.426 31.700 -0.063 0.000 1.013 30 I N 2.026 122.831 120.570 0.392 0.000 2.498 30 I HA 0.401 4.567 4.170 -0.006 0.000 0.290 30 I C 0.396 176.657 176.117 0.239 0.000 1.032 30 I CA -0.126 61.317 61.300 0.237 0.000 1.073 30 I CB 2.046 40.142 38.000 0.160 0.000 1.251 30 I HN 0.333 nan 8.210 nan 0.000 0.426 31 T N 2.735 117.382 114.554 0.155 0.000 2.841 31 T HA 0.758 5.104 4.350 -0.006 0.000 0.283 31 T C -0.560 174.160 174.700 0.034 0.000 1.000 31 T CA -0.966 61.178 62.100 0.075 0.000 0.977 31 T CB 1.775 70.705 68.868 0.102 0.000 0.979 31 T HN 0.289 nan 8.240 nan 0.000 0.446 32 K N 2.203 122.600 120.400 -0.005 0.000 2.468 32 K HA 0.473 4.789 4.320 -0.006 0.000 0.252 32 K C -0.901 175.687 176.600 -0.020 0.000 0.932 32 K CA -0.716 55.569 56.287 -0.004 0.000 0.794 32 K CB 2.386 34.885 32.500 -0.001 0.000 1.241 32 K HN 0.730 nan 8.250 nan 0.000 0.428 33 T N 1.596 116.142 114.554 -0.013 0.000 2.762 33 T HA 0.658 5.004 4.350 -0.006 0.000 0.303 33 T C -0.523 174.161 174.700 -0.026 0.000 0.977 33 T CA -0.373 61.715 62.100 -0.020 0.000 0.961 33 T CB 0.579 69.440 68.868 -0.013 0.000 0.944 33 T HN 0.672 nan 8.240 nan 0.000 0.481 34 A N 2.800 125.598 122.820 -0.036 0.000 2.544 34 A HA 0.852 5.168 4.320 -0.006 0.000 0.291 34 A C -0.631 176.918 177.584 -0.059 0.000 1.055 34 A CA -0.929 51.082 52.037 -0.044 0.000 0.651 34 A CB 1.028 20.008 19.000 -0.035 0.000 1.296 34 A HN 0.911 nan 8.150 nan 0.000 0.431 35 S N -0.271 115.381 115.700 -0.080 0.000 2.618 35 S HA 0.845 5.311 4.470 -0.006 0.000 0.277 35 S C 0.310 174.806 174.600 -0.173 0.000 1.138 35 S CA -0.078 58.056 58.200 -0.110 0.000 0.844 35 S CB 0.424 63.559 63.200 -0.107 0.000 1.127 35 S HN 2.161 nan 8.310 nan 0.000 0.474 36 L N -0.574 120.495 121.223 -0.257 0.000 6.519 36 L HA -0.347 3.989 4.340 -0.006 0.000 0.053 36 L C 1.986 178.560 176.870 -0.493 0.000 1.992 36 L CA 1.551 56.040 54.840 -0.585 0.000 1.661 36 L CB -2.202 39.482 42.059 -0.624 0.000 2.744 36 L HN 0.891 nan 8.230 nan 0.000 1.041 37 T N -0.830 113.425 114.554 -0.499 0.000 2.746 37 T HA -0.201 4.145 4.350 -0.006 0.000 0.267 37 T C 1.711 176.368 174.700 -0.073 0.000 1.039 37 T CA 1.980 63.980 62.100 -0.166 0.000 1.142 37 T CB -0.299 68.520 68.868 -0.081 0.000 0.866 37 T HN 0.420 nan 8.240 nan 0.000 0.444 38 R N 1.062 121.506 120.500 -0.093 0.000 2.081 38 R HA -0.039 4.297 4.340 -0.006 0.000 0.235 38 R C 2.556 178.839 176.300 -0.029 0.000 1.131 38 R CA 1.447 57.517 56.100 -0.050 0.000 0.960 38 R CB -0.486 29.780 30.300 -0.056 0.000 0.856 38 R HN 0.354 nan 8.270 nan 0.000 0.436 39 A N 0.449 123.241 122.820 -0.047 0.000 1.940 39 A HA -0.208 4.109 4.320 -0.006 0.000 0.219 39 A C 2.191 179.792 177.584 0.027 0.000 1.176 39 A CA 2.014 54.040 52.037 -0.018 0.000 0.631 39 A CB -0.774 18.203 19.000 -0.039 0.000 0.814 39 A HN 0.639 nan 8.150 nan 0.000 0.446 40 S N -0.171 115.559 115.700 0.049 0.000 2.383 40 S HA -0.196 4.270 4.470 -0.006 0.000 0.227 40 S C 1.945 176.619 174.600 0.122 0.000 1.026 40 S CA 1.546 59.813 58.200 0.111 0.000 0.981 40 S CB -0.341 62.958 63.200 0.166 0.000 0.818 40 S HN 0.633 nan 8.310 nan 0.000 0.472 41 K N 1.097 121.541 120.400 0.074 0.000 2.026 41 K HA 0.002 4.318 4.320 -0.006 0.000 0.208 41 K C 2.082 178.754 176.600 0.119 0.000 1.048 41 K CA 1.657 57.988 56.287 0.074 0.000 0.929 41 K CB -0.379 32.133 32.500 0.021 0.000 0.713 41 K HN 0.481 nan 8.250 nan 0.000 0.439 42 I N 0.949 121.566 120.570 0.077 0.000 2.252 42 I HA -0.243 3.923 4.170 -0.006 0.000 0.245 42 I C 2.478 178.645 176.117 0.084 0.000 1.102 42 I CA 1.144 62.485 61.300 0.069 0.000 1.385 42 I CB -0.331 37.690 38.000 0.034 0.000 1.064 42 I HN 0.277 nan 8.210 nan 0.000 0.414 43 A N 0.552 123.424 122.820 0.086 0.000 1.908 43 A HA -0.277 4.039 4.320 -0.006 0.000 0.218 43 A C 2.266 179.905 177.584 0.092 0.000 1.181 43 A CA 1.568 53.650 52.037 0.074 0.000 0.627 43 A CB -1.082 17.962 19.000 0.072 0.000 0.818 43 A HN 0.458 nan 8.150 nan 0.000 0.445 44 F N 1.020 120.979 119.950 0.016 0.000 2.171 44 F HA -0.059 4.464 4.527 -0.007 0.000 0.300 44 F C 2.306 178.114 175.800 0.014 0.000 1.090 44 F CA 1.584 59.593 58.000 0.016 0.000 1.293 44 F CB -0.441 38.570 39.000 0.019 0.000 1.013 44 F HN 0.227 nan 8.300 nan 0.000 0.486 45 G N 0.043 108.974 108.800 0.218 0.000 2.422 45 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.218 45 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.218 45 G C 1.579 176.491 174.900 0.019 0.000 1.140 45 G CA 0.835 46.011 45.100 0.127 0.000 0.775 45 G HN 0.423 nan 8.290 nan 0.000 0.545 46 L N 0.594 121.820 121.223 0.005 0.000 2.509 46 L HA 0.064 4.400 4.340 -0.006 0.000 0.222 46 L C 2.997 179.839 176.870 -0.048 0.000 1.123 46 L CA 0.597 55.431 54.840 -0.010 0.000 0.856 46 L CB -0.049 42.016 42.059 0.011 0.000 0.985 46 L HN 0.435 nan 8.230 nan 0.000 0.456 47 Q N -0.700 119.035 119.800 -0.109 0.000 2.291 47 Q HA -0.184 4.152 4.340 -0.006 0.000 0.205 47 Q C 0.650 176.585 176.000 -0.109 0.000 0.970 47 Q CA 1.421 57.150 55.803 -0.124 0.000 0.876 47 Q CB -0.104 28.515 28.738 -0.199 0.000 0.935 47 Q HN 0.328 nan 8.270 nan 0.000 0.455 48 D N 0.920 121.253 120.400 -0.111 0.000 2.340 48 D HA -0.001 4.635 4.640 -0.006 0.000 0.220 48 D C 0.519 176.794 176.300 -0.040 0.000 1.039 48 D CA 0.466 54.420 54.000 -0.076 0.000 0.866 48 D CB 0.359 41.112 40.800 -0.078 0.000 0.913 48 D HN 0.537 nan 8.370 nan 0.000 0.523 49 E N -0.147 120.035 120.200 -0.030 0.000 2.511 49 E HA 0.103 4.449 4.350 -0.006 0.000 0.209 49 E C 0.508 177.112 176.600 0.006 0.000 0.986 49 E CA -0.047 56.349 56.400 -0.006 0.000 0.974 49 E CB 1.536 31.237 29.700 0.003 0.000 1.030 49 E HN 0.071 nan 8.360 nan 0.000 0.490 50 V N -2.573 117.340 119.914 -0.000 0.000 3.130 50 V HA 0.344 4.460 4.120 -0.006 0.000 0.310 50 V C -0.111 175.982 176.094 -0.003 0.000 1.158 50 V CA -0.862 61.446 62.300 0.013 0.000 1.029 50 V CB 2.271 34.110 31.823 0.027 0.000 1.057 50 V HN -0.179 nan 8.190 nan 0.000 0.436 51 D N 1.244 121.643 120.400 -0.001 0.000 2.271 51 D HA 0.441 5.077 4.640 -0.006 0.000 0.206 51 D C 0.634 176.917 176.300 -0.029 0.000 0.967 51 D CA 1.692 55.682 54.000 -0.017 0.000 0.867 51 D CB 1.343 42.132 40.800 -0.018 0.000 0.960 51 D HN 1.016 nan 8.370 nan 0.000 0.509 52 A N 0.158 122.961 122.820 -0.029 0.000 2.601 52 A HA 0.633 4.949 4.320 -0.006 0.000 0.291 52 A C -1.627 175.944 177.584 -0.022 0.000 1.075 52 A CA -0.602 51.414 52.037 -0.034 0.000 0.671 52 A CB 1.197 20.163 19.000 -0.057 0.000 1.277 52 A HN 0.000 nan 8.150 nan 0.000 0.417 53 I N 0.962 121.518 120.570 -0.024 0.000 2.545 53 I HA 0.490 4.656 4.170 -0.006 0.000 0.292 53 I C -0.908 175.185 176.117 -0.040 0.000 1.040 53 I CA -0.438 60.846 61.300 -0.026 0.000 1.068 53 I CB 1.927 39.917 38.000 -0.017 0.000 1.251 53 I HN 0.506 nan 8.210 nan 0.000 0.424 54 I N 4.997 125.523 120.570 -0.074 0.000 2.474 54 I HA 0.552 4.719 4.170 -0.006 0.000 0.294 54 I C -0.077 175.976 176.117 -0.107 0.000 1.005 54 I CA -0.084 61.164 61.300 -0.086 0.000 1.113 54 I CB 1.992 39.930 38.000 -0.104 0.000 1.289 54 I HN 0.718 nan 8.210 nan 0.000 0.436 55 S N 5.356 121.016 115.700 -0.067 0.000 2.727 55 S HA 0.696 5.162 4.470 -0.006 0.000 0.278 55 S C -1.000 173.578 174.600 -0.037 0.000 1.186 55 S CA -1.050 57.113 58.200 -0.061 0.000 0.836 55 S CB 2.431 65.605 63.200 -0.044 0.000 1.186 55 S HN 0.670 nan 8.310 nan 0.000 0.499 56 R N -0.631 119.849 120.500 -0.034 0.000 2.807 56 R HA 0.650 4.986 4.340 -0.006 0.000 0.276 56 R C 0.955 177.238 176.300 -0.029 0.000 0.979 56 R CA 0.521 56.609 56.100 -0.019 0.000 0.928 56 R CB 1.139 31.430 30.300 -0.015 0.000 1.191 56 R HN 1.707 nan 8.270 nan 0.000 0.471 57 G N 1.541 110.331 108.800 -0.016 0.000 2.634 57 G HA2 -0.450 3.506 3.960 -0.006 0.000 0.309 57 G HA3 -0.450 3.506 3.960 -0.006 0.000 0.309 57 G C 0.851 175.666 174.900 -0.141 0.000 1.265 57 G CA 0.713 45.788 45.100 -0.041 0.000 0.998 57 G HN 0.894 nan 8.290 nan 0.000 0.551 58 A N -1.884 120.721 122.820 -0.358 0.000 1.940 58 A HA 0.067 4.383 4.320 -0.006 0.000 0.219 58 A C 2.606 180.050 177.584 -0.233 0.000 1.176 58 A CA 3.244 54.792 52.037 -0.814 0.000 0.631 58 A CB -1.119 17.217 19.000 -1.106 0.000 0.814 58 A HN 1.296 nan 8.150 nan 0.000 0.446 59 T N 0.266 114.744 114.554 -0.126 0.000 2.759 59 T HA -0.137 4.210 4.350 -0.006 0.000 0.269 59 T C 2.228 176.952 174.700 0.041 0.000 1.042 59 T CA 1.735 63.817 62.100 -0.030 0.000 1.140 59 T CB -0.335 68.495 68.868 -0.063 0.000 0.864 59 T HN 0.539 nan 8.240 nan 0.000 0.455 60 S N 1.125 116.828 115.700 0.005 0.000 2.370 60 S HA -0.152 4.314 4.470 -0.006 0.000 0.226 60 S C 1.900 176.532 174.600 0.053 0.000 1.033 60 S CA 0.987 59.202 58.200 0.025 0.000 1.011 60 S CB -0.430 62.779 63.200 0.015 0.000 0.852 60 S HN 0.495 nan 8.310 nan 0.000 0.457 61 D N -0.070 120.364 120.400 0.056 0.000 2.104 61 D HA -0.110 4.526 4.640 -0.006 0.000 0.194 61 D C 1.726 178.033 176.300 0.012 0.000 0.994 61 D CA 1.156 55.187 54.000 0.051 0.000 0.830 61 D CB -0.107 40.758 40.800 0.108 0.000 0.959 61 D HN 0.418 nan 8.370 nan 0.000 0.452 62 Y N 0.994 121.289 120.300 -0.008 0.000 2.165 62 Y HA -0.138 4.408 4.550 -0.007 0.000 0.286 62 Y C 2.478 178.390 175.900 0.021 0.000 1.155 62 Y CA 0.802 58.908 58.100 0.008 0.000 1.164 62 Y CB -0.227 38.226 38.460 -0.012 0.000 0.978 62 Y HN 0.017 nan 8.280 nan 0.000 0.513 63 I N -0.335 120.331 120.570 0.160 0.000 2.233 63 I HA -0.278 3.888 4.170 -0.006 0.000 0.243 63 I C 2.465 178.628 176.117 0.076 0.000 1.093 63 I CA 1.320 62.684 61.300 0.106 0.000 1.380 63 I CB -0.337 37.704 38.000 0.070 0.000 1.067 63 I HN 0.085 nan 8.210 nan 0.000 0.413 64 K N 1.498 121.930 120.400 0.053 0.000 2.103 64 K HA -0.187 4.129 4.320 -0.006 0.000 0.207 64 K C 1.873 178.493 176.600 0.034 0.000 1.048 64 K CA 1.445 57.753 56.287 0.035 0.000 0.930 64 K CB 0.071 32.587 32.500 0.027 0.000 0.716 64 K HN 0.206 nan 8.250 nan 0.000 0.444 65 K N -0.227 120.188 120.400 0.024 0.000 2.486 65 K HA -0.019 4.297 4.320 -0.006 0.000 0.194 65 K C 1.433 178.063 176.600 0.049 0.000 1.033 65 K CA 1.119 57.414 56.287 0.014 0.000 1.004 65 K CB 0.344 32.824 32.500 -0.035 0.000 0.798 65 K HN 0.205 nan 8.250 nan 0.000 0.495 66 S N -0.920 114.834 115.700 0.090 0.000 2.632 66 S HA 0.086 4.552 4.470 -0.006 0.000 0.237 66 S C 0.428 175.167 174.600 0.231 0.000 1.037 66 S CA -0.625 57.671 58.200 0.161 0.000 1.009 66 S CB 0.075 63.379 63.200 0.173 0.000 0.974 66 S HN 0.033 nan 8.310 nan 0.000 0.544 67 V N 0.571 120.561 119.914 0.126 0.000 2.919 67 V HA 0.845 4.962 4.120 -0.006 0.000 0.316 67 V C 0.592 176.696 176.094 0.016 0.000 1.077 67 V CA -0.107 62.224 62.300 0.051 0.000 0.977 67 V CB 1.785 33.616 31.823 0.014 0.000 1.039 67 V HN 0.298 nan 8.190 nan 0.000 0.441 68 S N 2.306 117.989 115.700 -0.028 0.000 2.539 68 S HA 0.354 4.821 4.470 -0.006 0.000 0.221 68 S C 0.486 175.070 174.600 -0.027 0.000 0.987 68 S CA 0.172 58.360 58.200 -0.020 0.000 0.929 68 S CB -0.796 62.389 63.200 -0.025 0.000 0.832 68 S HN 1.040 nan 8.310 nan 0.000 0.492 69 I N -1.717 118.833 120.570 -0.034 0.000 2.924 69 I HA 0.668 4.834 4.170 -0.006 0.000 0.316 69 I C -3.032 173.073 176.117 -0.019 0.000 1.014 69 I CA -3.140 58.141 61.300 -0.031 0.000 1.106 69 I CB 0.167 38.142 38.000 -0.041 0.000 1.311 69 I HN -0.268 nan 8.210 nan 0.000 0.502 70 P HA 0.035 nan 4.420 nan 0.000 0.264 70 P C -0.884 176.407 177.300 -0.014 0.000 1.193 70 P CA 0.174 63.264 63.100 -0.016 0.000 0.763 70 P CB 0.583 32.270 31.700 -0.021 0.000 0.810 71 S N 3.501 119.197 115.700 -0.007 0.000 2.596 71 S HA 0.570 5.036 4.470 -0.006 0.000 0.318 71 S C -0.722 173.877 174.600 -0.002 0.000 1.097 71 S CA -0.638 57.561 58.200 -0.003 0.000 1.080 71 S CB -0.211 62.995 63.200 0.009 0.000 0.991 71 S HN 0.098 nan 8.310 nan 0.000 0.471 72 I N 3.649 124.214 120.570 -0.008 0.000 2.412 72 I HA 0.438 4.604 4.170 -0.006 0.000 0.296 72 I C 0.353 176.469 176.117 -0.001 0.000 0.987 72 I CA -0.048 61.250 61.300 -0.004 0.000 1.180 72 I CB 1.940 39.934 38.000 -0.009 0.000 1.340 72 I HN 0.562 nan 8.210 nan 0.000 0.455 73 S N 6.289 121.995 115.700 0.010 0.000 2.442 73 S HA 0.614 5.081 4.470 -0.006 0.000 0.297 73 S C -0.260 174.351 174.600 0.018 0.000 1.131 73 S CA -0.602 57.607 58.200 0.014 0.000 1.092 73 S CB 0.243 63.460 63.200 0.028 0.000 0.998 73 S HN 0.388 nan 8.310 nan 0.000 0.478 74 I N 5.683 126.261 120.570 0.013 0.000 2.452 74 I HA 0.192 4.358 4.170 -0.006 0.000 0.287 74 I C 0.473 176.609 176.117 0.032 0.000 1.079 74 I CA -0.346 60.968 61.300 0.024 0.000 1.387 74 I CB 0.503 38.514 38.000 0.017 0.000 1.404 74 I HN 0.357 nan 8.210 nan 0.000 0.522 75 K N 5.809 126.235 120.400 0.044 0.000 2.249 75 K HA 0.310 4.626 4.320 -0.006 0.000 0.280 75 K C -0.505 176.129 176.600 0.057 0.000 1.033 75 K CA -0.592 55.728 56.287 0.054 0.000 0.946 75 K CB 1.509 34.047 32.500 0.064 0.000 1.005 75 K HN 0.280 nan 8.250 nan 0.000 0.469 76 V N 3.319 123.267 119.914 0.056 0.000 2.521 76 V HA 0.004 4.121 4.120 -0.006 0.000 0.286 76 V C 1.070 177.209 176.094 0.074 0.000 1.034 76 V CA -0.133 62.202 62.300 0.059 0.000 1.045 76 V CB 0.324 32.179 31.823 0.052 0.000 0.974 76 V HN 0.900 nan 8.190 nan 0.000 0.480 77 T N 2.562 117.166 114.554 0.084 0.000 2.912 77 T HA 0.424 4.770 4.350 -0.006 0.000 0.280 77 T C 1.060 175.826 174.700 0.109 0.000 0.989 77 T CA -0.708 61.453 62.100 0.102 0.000 0.995 77 T CB 1.343 70.285 68.868 0.123 0.000 1.077 77 T HN 0.504 nan 8.240 nan 0.000 0.531 78 R N -0.510 120.063 120.500 0.121 0.000 2.081 78 R HA 0.028 4.364 4.340 -0.006 0.000 0.235 78 R C 1.969 178.363 176.300 0.157 0.000 1.131 78 R CA 1.345 57.518 56.100 0.122 0.000 0.960 78 R CB -0.531 29.839 30.300 0.116 0.000 0.856 78 R HN 0.646 nan 8.270 nan 0.000 0.436 79 F N 2.081 122.048 119.950 0.028 0.000 2.186 79 F HA -0.152 4.377 4.527 0.002 0.000 0.299 79 F C 1.616 177.434 175.800 0.030 0.000 1.090 79 F CA 1.390 59.403 58.000 0.021 0.000 1.307 79 F CB -0.090 38.918 39.000 0.012 0.000 1.019 79 F HN -0.054 nan 8.300 nan 0.000 0.489 80 D N -0.464 119.987 120.400 0.084 0.000 2.123 80 D HA -0.173 4.464 4.640 -0.006 0.000 0.196 80 D C 2.255 178.530 176.300 -0.042 0.000 0.992 80 D CA 2.055 56.056 54.000 0.002 0.000 0.833 80 D CB -0.678 40.156 40.800 0.057 0.000 0.954 80 D HN 0.263 nan 8.370 nan 0.000 0.455 81 T N 0.927 115.481 114.554 -0.000 0.000 2.708 81 T HA -0.131 4.215 4.350 -0.006 0.000 0.266 81 T C 1.976 176.660 174.700 -0.027 0.000 1.037 81 T CA 0.876 62.981 62.100 0.007 0.000 1.146 81 T CB -0.178 68.713 68.868 0.038 0.000 0.865 81 T HN 0.142 nan 8.240 nan 0.000 0.435 82 M N 0.676 120.233 119.600 -0.071 0.000 2.117 82 M HA -0.124 4.353 4.480 -0.006 0.000 0.262 82 M C 2.397 178.606 176.300 -0.151 0.000 1.065 82 M CA 1.587 56.827 55.300 -0.099 0.000 1.114 82 M CB -0.095 32.435 32.600 -0.116 0.000 1.361 82 M HN 0.097 nan 8.290 nan 0.000 0.408 83 R N -0.188 120.129 120.500 -0.305 0.000 2.091 83 R HA -0.128 4.208 4.340 -0.006 0.000 0.238 83 R C 2.263 178.556 176.300 -0.011 0.000 1.136 83 R CA 1.655 57.626 56.100 -0.215 0.000 0.959 83 R CB -0.573 29.559 30.300 -0.280 0.000 0.856 83 R HN 0.492 nan 8.270 nan 0.000 0.437 84 A N 0.453 123.261 122.820 -0.020 0.000 1.898 84 A HA -0.094 4.222 4.320 -0.006 0.000 0.216 84 A C 2.335 179.942 177.584 0.039 0.000 1.181 84 A CA 1.264 53.314 52.037 0.020 0.000 0.620 84 A CB -0.451 18.564 19.000 0.026 0.000 0.819 84 A HN 0.120 nan 8.150 nan 0.000 0.442 85 V N -1.215 118.725 119.914 0.044 0.000 2.343 85 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 85 V C 2.365 178.495 176.094 0.059 0.000 1.051 85 V CA 2.081 64.414 62.300 0.055 0.000 1.036 85 V CB -1.087 30.770 31.823 0.056 0.000 0.654 85 V HN 0.725 nan 8.190 nan 0.000 0.451 86 Y N 2.058 122.325 120.300 -0.055 0.000 2.165 86 Y HA -0.277 4.271 4.550 -0.003 0.000 0.286 86 Y C 2.441 178.295 175.900 -0.076 0.000 1.155 86 Y CA 2.170 60.231 58.100 -0.064 0.000 1.164 86 Y CB -0.399 38.010 38.460 -0.085 0.000 0.978 86 Y HN 0.292 nan 8.280 nan 0.000 0.513 87 N N 0.392 118.985 118.700 -0.178 0.000 2.188 87 N HA -0.111 4.625 4.740 -0.006 0.000 0.184 87 N C 1.892 177.239 175.510 -0.271 0.000 1.018 87 N CA 1.421 54.307 53.050 -0.273 0.000 0.858 87 N CB -0.748 37.680 38.487 -0.099 0.000 0.989 87 N HN 0.518 nan 8.380 nan 0.000 0.426 88 A N 0.919 123.675 122.820 -0.106 0.000 2.121 88 A HA -0.059 4.257 4.320 -0.006 0.000 0.218 88 A C 1.957 179.505 177.584 -0.061 0.000 1.154 88 A CA 0.906 52.954 52.037 0.018 0.000 0.679 88 A CB -0.271 18.808 19.000 0.132 0.000 0.795 88 A HN 0.205 nan 8.150 nan 0.000 0.458 89 K N -0.021 120.284 120.400 -0.158 0.000 2.360 89 K HA -0.158 4.158 4.320 -0.006 0.000 0.201 89 K C 2.074 178.534 176.600 -0.234 0.000 1.046 89 K CA 1.212 57.409 56.287 -0.150 0.000 0.945 89 K CB -0.141 32.262 32.500 -0.161 0.000 0.750 89 K HN 0.730 nan 8.250 nan 0.000 0.464 90 R N 0.003 120.254 120.500 -0.415 0.000 2.193 90 R HA -0.098 4.238 4.340 -0.006 0.000 0.229 90 R C 1.185 177.194 176.300 -0.486 0.000 1.110 90 R CA 1.279 57.083 56.100 -0.494 0.000 0.988 90 R CB -0.343 29.564 30.300 -0.654 0.000 0.871 90 R HN 0.079 nan 8.270 nan 0.000 0.458 91 F N 0.793 120.588 119.950 -0.258 0.000 2.569 91 F HA 0.377 4.900 4.527 -0.007 0.000 0.295 91 F C 1.397 177.090 175.800 -0.178 0.000 1.115 91 F CA 0.762 58.545 58.000 -0.361 0.000 1.450 91 F CB 0.431 39.096 39.000 -0.558 0.000 1.107 91 F HN 0.352 nan 8.300 nan 0.000 0.563 92 G N 0.086 108.917 108.800 0.051 0.000 2.337 92 G HA2 0.126 4.082 3.960 -0.006 0.000 0.298 92 G HA3 0.126 4.082 3.960 -0.006 0.000 0.298 92 G C -0.802 174.123 174.900 0.041 0.000 1.335 92 G CA -0.344 44.788 45.100 0.054 0.000 0.875 92 G HN 0.064 nan 8.290 nan 0.000 0.579 93 N N -0.863 117.862 118.700 0.042 0.000 2.184 93 N HA 0.183 4.919 4.740 -0.006 0.000 0.206 93 N C 0.186 175.726 175.510 0.050 0.000 1.151 93 N CA 0.354 53.426 53.050 0.037 0.000 0.878 93 N CB 1.212 39.715 38.487 0.027 0.000 1.014 93 N HN 0.707 nan 8.380 nan 0.000 0.512 94 E N 1.073 121.311 120.200 0.063 0.000 2.145 94 E HA 0.462 4.808 4.350 -0.006 0.000 0.270 94 E C -1.270 175.380 176.600 0.085 0.000 0.906 94 E CA -0.690 55.751 56.400 0.069 0.000 0.761 94 E CB 0.756 30.495 29.700 0.065 0.000 1.116 94 E HN 0.181 nan 8.360 nan 0.000 0.408 95 L N 2.482 123.759 121.223 0.089 0.000 2.371 95 L HA 0.782 5.119 4.340 -0.006 0.000 0.262 95 L C -0.559 176.393 176.870 0.136 0.000 1.006 95 L CA -1.398 53.504 54.840 0.103 0.000 0.818 95 L CB 2.048 44.163 42.059 0.094 0.000 1.354 95 L HN 0.562 nan 8.230 nan 0.000 0.415 96 A N 2.022 124.935 122.820 0.155 0.000 2.276 96 A HA 0.692 5.008 4.320 -0.006 0.000 0.316 96 A C -1.011 176.693 177.584 0.200 0.000 1.229 96 A CA -0.355 51.839 52.037 0.261 0.000 0.851 96 A CB 0.979 20.091 19.000 0.186 0.000 1.165 96 A HN 0.529 nan 8.150 nan 0.000 0.513 97 L N 4.168 125.529 121.223 0.229 0.000 2.287 97 L HA 0.635 4.971 4.340 -0.006 0.000 0.287 97 L C -0.854 176.155 176.870 0.232 0.000 1.022 97 L CA -0.167 54.774 54.840 0.168 0.000 0.814 97 L CB 0.660 42.784 42.059 0.107 0.000 1.217 97 L HN 0.585 nan 8.230 nan 0.000 0.420 98 I N 5.422 126.112 120.570 0.201 0.000 2.362 98 I HA 0.687 4.853 4.170 -0.006 0.000 0.289 98 I C -0.128 176.157 176.117 0.281 0.000 0.994 98 I CA -0.494 60.960 61.300 0.256 0.000 1.158 98 I CB 1.629 39.723 38.000 0.157 0.000 1.315 98 I HN 0.778 nan 8.210 nan 0.000 0.451 99 A N 5.540 128.536 122.820 0.294 0.000 2.380 99 A HA 0.564 4.881 4.320 -0.006 0.000 0.315 99 A C -1.478 176.169 177.584 0.105 0.000 1.101 99 A CA -0.479 51.678 52.037 0.200 0.000 0.771 99 A CB 1.147 20.192 19.000 0.074 0.000 1.287 99 A HN 0.601 nan 8.150 nan 0.000 0.436 100 Y N 2.112 122.250 120.300 -0.269 0.000 2.436 100 Y HA 0.311 4.857 4.550 -0.007 0.000 0.343 100 Y C 1.214 176.826 175.900 -0.480 0.000 1.008 100 Y CA 0.615 58.284 58.100 -0.718 0.000 1.241 100 Y CB 0.189 38.283 38.460 -0.610 0.000 1.153 100 Y HN 1.002 nan 8.280 nan 0.000 0.521 101 K N 1.676 121.615 120.400 -0.770 0.000 7.382 101 K HA -0.310 4.006 4.320 -0.006 0.000 0.476 101 K C -0.259 176.227 176.600 -0.191 0.000 0.371 101 K CA 2.119 58.091 56.287 -0.525 0.000 1.942 101 K CB -1.189 30.949 32.500 -0.603 0.000 0.717 101 K HN 0.944 nan 8.250 nan 0.000 0.835 102 H N -0.537 118.447 119.070 -0.142 0.000 3.012 102 H HA 0.465 5.017 4.556 -0.007 0.000 0.367 102 H C -0.726 174.592 175.328 -0.016 0.000 1.211 102 H CA -0.337 55.672 56.048 -0.065 0.000 1.139 102 H CB 1.648 31.377 29.762 -0.056 0.000 1.838 102 H HN 0.159 nan 8.280 nan 0.000 0.550 103 S N 1.186 116.965 115.700 0.131 0.000 2.572 103 S HA 0.106 4.572 4.470 -0.006 0.000 0.279 103 S C 0.870 175.563 174.600 0.156 0.000 1.341 103 S CA -0.549 57.707 58.200 0.093 0.000 1.043 103 S CB 0.472 63.710 63.200 0.064 0.000 0.887 103 S HN 0.521 nan 8.310 nan 0.000 0.516 104 I N 1.774 122.407 120.570 0.104 0.000 2.927 104 I HA 0.238 4.404 4.170 -0.006 0.000 0.268 104 I C 0.937 177.110 176.117 0.092 0.000 1.153 104 I CA 0.680 62.050 61.300 0.116 0.000 1.459 104 I CB -0.408 37.645 38.000 0.088 0.000 1.149 104 I HN 0.597 nan 8.210 nan 0.000 0.443 105 V N 1.383 121.341 119.914 0.073 0.000 2.715 105 V HA 0.319 4.435 4.120 -0.006 0.000 0.310 105 V C -0.600 175.523 176.094 0.049 0.000 1.054 105 V CA -0.823 61.515 62.300 0.063 0.000 0.928 105 V CB 2.335 34.194 31.823 0.060 0.000 1.007 105 V HN 0.195 nan 8.190 nan 0.000 0.437 106 D N 4.082 124.511 120.400 0.049 0.000 2.401 106 D HA 0.046 4.682 4.640 -0.006 0.000 0.254 106 D C 0.862 177.170 176.300 0.013 0.000 1.192 106 D CA -0.063 53.961 54.000 0.040 0.000 0.885 106 D CB 1.719 42.560 40.800 0.068 0.000 1.147 106 D HN 0.751 nan 8.370 nan 0.000 0.478 107 K N 4.401 124.764 120.400 -0.063 0.000 2.211 107 K HA -0.149 4.167 4.320 -0.006 0.000 0.203 107 K C 1.611 178.145 176.600 -0.111 0.000 1.050 107 K CA 1.231 57.456 56.287 -0.104 0.000 0.945 107 K CB -0.212 32.192 32.500 -0.161 0.000 0.732 107 K HN 0.441 nan 8.250 nan 0.000 0.451 108 H N 0.827 119.909 119.070 0.019 0.000 2.387 108 H HA -0.081 4.471 4.556 -0.007 0.000 0.299 108 H C 1.840 177.181 175.328 0.022 0.000 1.090 108 H CA 1.798 57.856 56.048 0.017 0.000 1.332 108 H CB 0.002 29.771 29.762 0.011 0.000 1.386 108 H HN 0.581 nan 8.280 nan 0.000 0.516 109 E N 0.455 120.735 120.200 0.134 0.000 2.077 109 E HA -0.124 4.223 4.350 -0.006 0.000 0.193 109 E C 2.068 178.709 176.600 0.070 0.000 0.989 109 E CA 0.540 56.994 56.400 0.090 0.000 0.800 109 E CB 0.152 29.896 29.700 0.074 0.000 0.746 109 E HN 0.140 nan 8.360 nan 0.000 0.452 110 I N 1.700 122.304 120.570 0.057 0.000 2.179 110 I HA -0.245 3.921 4.170 -0.006 0.000 0.242 110 I C 2.136 178.285 176.117 0.053 0.000 1.088 110 I CA 1.487 62.817 61.300 0.050 0.000 1.357 110 I CB -1.238 36.786 38.000 0.039 0.000 1.051 110 I HN 0.237 nan 8.210 nan 0.000 0.409 111 E N 0.822 121.054 120.200 0.054 0.000 2.058 111 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 111 E C 2.305 178.941 176.600 0.061 0.000 0.997 111 E CA 1.578 58.013 56.400 0.059 0.000 0.801 111 E CB -0.167 29.576 29.700 0.072 0.000 0.746 111 E HN 0.508 nan 8.360 nan 0.000 0.450 112 A N 0.873 123.733 122.820 0.067 0.000 1.898 112 A HA -0.165 4.151 4.320 -0.006 0.000 0.216 112 A C 2.137 179.751 177.584 0.049 0.000 1.181 112 A CA 1.420 53.490 52.037 0.056 0.000 0.620 112 A CB -0.366 18.668 19.000 0.056 0.000 0.819 112 A HN 0.133 nan 8.150 nan 0.000 0.442 113 M N -1.250 118.381 119.600 0.052 0.000 2.288 113 M HA 0.131 4.608 4.480 -0.006 0.000 0.266 113 M C 1.407 177.738 176.300 0.052 0.000 1.072 113 M CA 1.053 56.383 55.300 0.048 0.000 1.132 113 M CB -0.049 32.581 32.600 0.050 0.000 1.386 113 M HN 0.275 nan 8.290 nan 0.000 0.432 114 L N -0.919 120.339 121.223 0.059 0.000 2.766 114 L HA 0.318 4.654 4.340 -0.006 0.000 0.242 114 L C 0.746 177.654 176.870 0.063 0.000 1.136 114 L CA -0.173 54.712 54.840 0.073 0.000 0.933 114 L CB 0.315 42.428 42.059 0.089 0.000 1.241 114 L HN 0.517 nan 8.230 nan 0.000 0.522 115 G N 1.901 110.732 108.800 0.052 0.000 2.314 115 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.292 115 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.292 115 G C -0.070 174.855 174.900 0.041 0.000 1.059 115 G CA 0.435 45.561 45.100 0.044 0.000 0.982 115 G HN 0.268 nan 8.290 nan 0.000 0.505 116 V N -3.829 116.111 119.914 0.044 0.000 3.126 116 V HA 0.920 5.037 4.120 -0.006 0.000 0.314 116 V C 0.005 176.126 176.094 0.044 0.000 1.138 116 V CA -1.572 60.753 62.300 0.042 0.000 1.034 116 V CB 2.168 34.017 31.823 0.045 0.000 1.075 116 V HN 0.431 nan 8.190 nan 0.000 0.442 117 K N 1.433 121.859 120.400 0.044 0.000 2.235 117 K HA 0.760 5.076 4.320 -0.006 0.000 0.266 117 K C -1.477 175.149 176.600 0.043 0.000 0.980 117 K CA -0.642 55.671 56.287 0.043 0.000 0.849 117 K CB 1.430 33.956 32.500 0.044 0.000 1.098 117 K HN 0.791 nan 8.250 nan 0.000 0.445 118 I N 3.788 124.373 120.570 0.025 0.000 2.436 118 I HA 0.272 4.438 4.170 -0.006 0.000 0.289 118 I C -0.667 175.440 176.117 -0.017 0.000 1.010 118 I CA -0.854 60.458 61.300 0.020 0.000 1.098 118 I CB 2.026 40.026 38.000 0.001 0.000 1.266 118 I HN 0.467 nan 8.210 nan 0.000 0.434 119 K N 6.081 126.489 120.400 0.014 0.000 2.240 119 K HA 0.312 4.628 4.320 -0.006 0.000 0.271 119 K C -0.494 176.017 176.600 -0.147 0.000 1.018 119 K CA -0.476 55.746 56.287 -0.108 0.000 0.874 119 K CB 1.199 33.648 32.500 -0.085 0.000 1.098 119 K HN 0.556 nan 8.250 nan 0.000 0.458 120 E N 4.410 124.443 120.200 -0.279 0.000 2.227 120 E HA 0.231 4.577 4.350 -0.006 0.000 0.282 120 E C -1.364 175.018 176.600 -0.363 0.000 1.015 120 E CA -0.563 55.739 56.400 -0.164 0.000 0.823 120 E CB 0.602 30.233 29.700 -0.114 0.000 1.081 120 E HN 0.389 nan 8.360 nan 0.000 0.396 121 F N 3.826 123.802 119.950 0.044 0.000 2.540 121 F HA 0.411 4.934 4.527 -0.007 0.000 0.317 121 F C -0.346 175.517 175.800 0.106 0.000 1.104 121 F CA -0.909 57.130 58.000 0.065 0.000 0.913 121 F CB 1.323 40.361 39.000 0.063 0.000 1.170 121 F HN 0.241 nan 8.300 nan 0.000 0.450 122 L N 3.930 125.308 121.223 0.259 0.000 2.334 122 L HA 0.631 4.967 4.340 -0.006 0.000 0.276 122 L C -0.787 176.246 176.870 0.271 0.000 1.014 122 L CA -0.941 54.016 54.840 0.195 0.000 0.815 122 L CB 1.675 43.769 42.059 0.057 0.000 1.268 122 L HN 0.617 nan 8.230 nan 0.000 0.428 123 F N -0.270 119.722 119.950 0.071 0.000 2.577 123 F HA 0.618 5.141 4.527 -0.006 0.000 0.318 123 F C 0.201 176.011 175.800 0.017 0.000 1.065 123 F CA -0.603 57.445 58.000 0.080 0.000 0.929 123 F CB 1.851 40.927 39.000 0.127 0.000 1.237 123 F HN 0.236 nan 8.300 nan 0.000 0.468 124 S N 0.553 116.246 115.700 -0.010 0.000 2.666 124 S HA 0.264 4.730 4.470 -0.006 0.000 0.239 124 S C -0.239 174.456 174.600 0.158 0.000 1.031 124 S CA 0.114 58.193 58.200 -0.201 0.000 1.015 124 S CB 0.259 63.367 63.200 -0.154 0.000 0.981 124 S HN 0.775 nan 8.310 nan 0.000 0.547 125 S N 0.404 116.363 115.700 0.432 0.000 2.537 125 S HA 0.323 4.789 4.470 -0.006 0.000 0.271 125 S C 0.232 175.157 174.600 0.543 0.000 1.148 125 S CA -0.539 57.953 58.200 0.487 0.000 0.868 125 S CB 1.624 64.991 63.200 0.279 0.000 1.115 125 S HN 0.228 nan 8.310 nan 0.000 0.461 126 E N 1.680 122.158 120.200 0.463 0.000 2.171 126 E HA -0.209 4.137 4.350 -0.006 0.000 0.197 126 E C 0.280 176.947 176.600 0.113 0.000 0.997 126 E CA 1.842 58.360 56.400 0.196 0.000 0.810 126 E CB -0.053 29.639 29.700 -0.013 0.000 0.738 126 E HN 0.677 nan 8.360 nan 0.000 0.467 127 D N 0.080 120.567 120.400 0.144 0.000 2.363 127 D HA -0.054 4.582 4.640 -0.006 0.000 0.226 127 D C 0.835 177.176 176.300 0.067 0.000 1.020 127 D CA 0.509 54.557 54.000 0.080 0.000 0.892 127 D CB 0.102 40.951 40.800 0.081 0.000 0.900 127 D HN 0.387 nan 8.370 nan 0.000 0.531 128 E N -0.445 119.817 120.200 0.104 0.000 2.447 128 E HA 0.104 4.450 4.350 -0.006 0.000 0.195 128 E C 1.896 178.486 176.600 -0.016 0.000 1.028 128 E CA -0.126 56.323 56.400 0.082 0.000 0.876 128 E CB 0.510 30.320 29.700 0.183 0.000 0.885 128 E HN 0.278 nan 8.360 nan 0.000 0.500 129 I N 1.478 121.992 120.570 -0.094 0.000 2.179 129 I HA -0.270 3.896 4.170 -0.006 0.000 0.242 129 I C 2.757 178.770 176.117 -0.174 0.000 1.088 129 I CA 1.671 62.828 61.300 -0.239 0.000 1.357 129 I CB -0.560 37.248 38.000 -0.320 0.000 1.051 129 I HN 0.214 nan 8.210 nan 0.000 0.409 130 T N -2.339 112.145 114.554 -0.117 0.000 2.746 130 T HA -0.164 4.182 4.350 -0.006 0.000 0.267 130 T C 1.811 176.456 174.700 -0.092 0.000 1.039 130 T CA 1.936 63.974 62.100 -0.102 0.000 1.142 130 T CB -0.926 67.897 68.868 -0.074 0.000 0.866 130 T HN 0.228 nan 8.240 nan 0.000 0.444 131 T N 2.026 116.540 114.554 -0.067 0.000 2.777 131 T HA 0.085 4.431 4.350 -0.006 0.000 0.266 131 T C 1.784 176.442 174.700 -0.071 0.000 1.040 131 T CA 1.006 63.076 62.100 -0.050 0.000 1.141 131 T CB -0.504 68.355 68.868 -0.016 0.000 0.868 131 T HN 0.173 nan 8.240 nan 0.000 0.444 132 L N 1.175 122.345 121.223 -0.089 0.000 2.046 132 L HA -0.021 4.316 4.340 -0.006 0.000 0.208 132 L C 2.059 178.778 176.870 -0.251 0.000 1.077 132 L CA 1.402 56.159 54.840 -0.138 0.000 0.747 132 L CB -0.644 41.344 42.059 -0.118 0.000 0.896 132 L HN 0.172 nan 8.230 nan 0.000 0.432 133 I N -1.104 119.331 120.570 -0.225 0.000 2.226 133 I HA -0.262 3.904 4.170 -0.006 0.000 0.245 133 I C 2.508 178.511 176.117 -0.191 0.000 1.100 133 I CA 1.293 62.455 61.300 -0.229 0.000 1.374 133 I CB -1.464 36.423 38.000 -0.188 0.000 1.057 133 I HN 0.229 nan 8.210 nan 0.000 0.413 134 S N 0.399 116.016 115.700 -0.139 0.000 2.370 134 S HA -0.228 4.238 4.470 -0.006 0.000 0.226 134 S C 2.030 176.570 174.600 -0.100 0.000 1.033 134 S CA 1.395 59.533 58.200 -0.103 0.000 1.011 134 S CB -0.200 62.958 63.200 -0.071 0.000 0.852 134 S HN 0.394 nan 8.310 nan 0.000 0.457 135 K N 1.037 121.370 120.400 -0.112 0.000 2.063 135 K HA -0.098 4.218 4.320 -0.006 0.000 0.208 135 K C 1.929 178.457 176.600 -0.120 0.000 1.048 135 K CA 1.304 57.548 56.287 -0.073 0.000 0.928 135 K CB -0.280 32.207 32.500 -0.021 0.000 0.713 135 K HN 0.164 nan 8.250 nan 0.000 0.442 136 V N 1.756 121.476 119.914 -0.323 0.000 2.282 136 V HA -0.314 3.802 4.120 -0.006 0.000 0.249 136 V C 2.168 178.194 176.094 -0.114 0.000 1.057 136 V CA 2.051 64.157 62.300 -0.324 0.000 1.032 136 V CB -0.446 31.118 31.823 -0.432 0.000 0.645 136 V HN 0.378 nan 8.190 nan 0.000 0.447 137 K N 0.280 120.614 120.400 -0.110 0.000 2.057 137 K HA -0.176 4.140 4.320 -0.006 0.000 0.207 137 K C 2.225 178.806 176.600 -0.031 0.000 1.049 137 K CA 1.932 58.177 56.287 -0.069 0.000 0.931 137 K CB -0.544 31.911 32.500 -0.076 0.000 0.714 137 K HN 0.734 nan 8.250 nan 0.000 0.440 138 T N -0.457 114.085 114.554 -0.020 0.000 3.007 138 T HA -0.052 4.294 4.350 -0.006 0.000 0.270 138 T C 1.355 176.076 174.700 0.034 0.000 1.107 138 T CA 0.790 62.894 62.100 0.007 0.000 1.118 138 T CB 0.007 68.882 68.868 0.013 0.000 0.889 138 T HN 0.062 nan 8.240 nan 0.000 0.506 139 E N 1.310 121.545 120.200 0.058 0.000 2.489 139 E HA 0.093 4.439 4.350 -0.006 0.000 0.193 139 E C 0.654 177.295 176.600 0.068 0.000 1.057 139 E CA -0.064 56.392 56.400 0.093 0.000 0.866 139 E CB -0.346 29.472 29.700 0.197 0.000 0.916 139 E HN 0.564 nan 8.360 nan 0.000 0.500 140 N N 0.418 119.141 118.700 0.037 0.000 2.776 140 N HA -0.189 4.548 4.740 -0.006 0.000 0.249 140 N C -1.002 174.529 175.510 0.035 0.000 1.111 140 N CA 0.355 53.421 53.050 0.027 0.000 0.711 140 N CB -1.547 36.957 38.487 0.029 0.000 1.065 140 N HN 0.175 nan 8.380 nan 0.000 0.556 141 I N 0.306 120.898 120.570 0.036 0.000 2.392 141 I HA 0.190 4.357 4.170 -0.006 0.000 0.295 141 I C 1.251 177.372 176.117 0.007 0.000 0.985 141 I CA -0.529 60.797 61.300 0.045 0.000 1.221 141 I CB 1.496 39.546 38.000 0.083 0.000 1.366 141 I HN 0.028 nan 8.210 nan 0.000 0.467 142 K N 5.726 126.143 120.400 0.027 0.000 2.374 142 K HA 0.433 4.749 4.320 -0.006 0.000 0.202 142 K C -0.350 176.266 176.600 0.026 0.000 1.040 142 K CA 0.269 56.558 56.287 0.002 0.000 1.085 142 K CB 0.636 33.161 32.500 0.042 0.000 0.873 142 K HN 0.464 nan 8.250 nan 0.000 0.539 143 I N 1.204 121.806 120.570 0.053 0.000 2.499 143 I HA 0.236 4.402 4.170 -0.006 0.000 0.288 143 I C -0.969 175.170 176.117 0.037 0.000 1.048 143 I CA -1.112 60.227 61.300 0.065 0.000 1.062 143 I CB 2.372 40.450 38.000 0.129 0.000 1.238 143 I HN -0.340 nan 8.210 nan 0.000 0.426 144 V N 6.751 126.669 119.914 0.007 0.000 2.487 144 V HA 0.460 4.576 4.120 -0.006 0.000 0.298 144 V C -0.308 175.805 176.094 0.031 0.000 1.028 144 V CA -0.711 61.590 62.300 0.002 0.000 0.860 144 V CB 2.300 34.087 31.823 -0.060 0.000 0.991 144 V HN 0.400 nan 8.190 nan 0.000 0.427 145 V N 4.079 124.027 119.914 0.056 0.000 2.384 145 V HA 0.816 4.932 4.120 -0.006 0.000 0.287 145 V C 0.042 176.175 176.094 0.066 0.000 1.020 145 V CA 0.161 62.500 62.300 0.065 0.000 0.850 145 V CB 1.378 33.246 31.823 0.076 0.000 0.987 145 V HN 0.981 nan 8.190 nan 0.000 0.436 146 S N 2.868 118.601 115.700 0.054 0.000 2.694 146 S HA 0.687 5.153 4.470 -0.006 0.000 0.273 146 S C 0.045 174.678 174.600 0.056 0.000 1.180 146 S CA 0.084 58.325 58.200 0.069 0.000 0.864 146 S CB 1.128 64.358 63.200 0.050 0.000 1.198 146 S HN 1.077 nan 8.310 nan 0.000 0.499 147 G N 1.005 109.848 108.800 0.072 0.000 2.634 147 G HA2 0.355 4.311 3.960 -0.006 0.000 0.255 147 G HA3 0.355 4.311 3.960 -0.006 0.000 0.255 147 G C 0.462 175.366 174.900 0.006 0.000 1.205 147 G CA 0.118 45.246 45.100 0.045 0.000 0.884 147 G HN 0.687 nan 8.290 nan 0.000 0.549 148 K N -0.645 119.752 120.400 -0.005 0.000 2.097 148 K HA -0.080 4.236 4.320 -0.006 0.000 0.206 148 K C 2.562 179.134 176.600 -0.047 0.000 1.049 148 K CA 2.202 58.475 56.287 -0.022 0.000 0.933 148 K CB -0.650 31.838 32.500 -0.020 0.000 0.717 148 K HN 0.441 nan 8.250 nan 0.000 0.442 149 T N -0.037 114.480 114.554 -0.061 0.000 2.746 149 T HA -0.099 4.247 4.350 -0.006 0.000 0.267 149 T C 1.810 176.435 174.700 -0.126 0.000 1.039 149 T CA 1.482 63.526 62.100 -0.093 0.000 1.142 149 T CB -0.264 68.540 68.868 -0.106 0.000 0.866 149 T HN -0.025 nan 8.240 nan 0.000 0.444 150 V N 2.286 122.114 119.914 -0.143 0.000 2.307 150 V HA -0.170 3.946 4.120 -0.006 0.000 0.245 150 V C 3.057 179.073 176.094 -0.129 0.000 1.045 150 V CA 2.140 64.326 62.300 -0.191 0.000 1.024 150 V CB -1.325 30.364 31.823 -0.224 0.000 0.651 150 V HN 0.723 nan 8.190 nan 0.000 0.449 151 T N -2.478 112.027 114.554 -0.081 0.000 2.867 151 T HA -0.206 4.140 4.350 -0.006 0.000 0.268 151 T C 1.551 176.208 174.700 -0.072 0.000 1.057 151 T CA 1.496 63.558 62.100 -0.064 0.000 1.136 151 T CB -0.438 68.414 68.868 -0.027 0.000 0.874 151 T HN 0.372 nan 8.240 nan 0.000 0.466 152 D N 1.313 121.670 120.400 -0.071 0.000 2.117 152 D HA -0.074 4.562 4.640 -0.006 0.000 0.197 152 D C 2.163 178.410 176.300 -0.088 0.000 0.987 152 D CA 1.354 55.311 54.000 -0.071 0.000 0.829 152 D CB -0.362 40.399 40.800 -0.065 0.000 0.961 152 D HN 0.517 nan 8.370 nan 0.000 0.460 153 E N 0.740 120.875 120.200 -0.107 0.000 2.106 153 E HA -0.050 4.296 4.350 -0.006 0.000 0.192 153 E C 1.848 178.374 176.600 -0.123 0.000 0.984 153 E CA 1.185 57.514 56.400 -0.117 0.000 0.806 153 E CB -0.273 29.342 29.700 -0.140 0.000 0.750 153 E HN 0.150 nan 8.360 nan 0.000 0.458 154 A N 0.613 123.355 122.820 -0.129 0.000 1.883 154 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 154 A C 2.339 179.840 177.584 -0.139 0.000 1.186 154 A CA 1.723 53.678 52.037 -0.137 0.000 0.624 154 A CB -0.788 18.136 19.000 -0.126 0.000 0.822 154 A HN 0.356 nan 8.150 nan 0.000 0.444 155 I N -0.619 119.877 120.570 -0.123 0.000 2.226 155 I HA -0.256 3.910 4.170 -0.006 0.000 0.245 155 I C 2.505 178.552 176.117 -0.118 0.000 1.100 155 I CA 1.802 63.026 61.300 -0.126 0.000 1.374 155 I CB -0.233 37.711 38.000 -0.093 0.000 1.057 155 I HN 0.375 nan 8.210 nan 0.000 0.413 156 K N 1.002 121.342 120.400 -0.101 0.000 2.103 156 K HA -0.214 4.102 4.320 -0.006 0.000 0.207 156 K C 1.720 178.261 176.600 -0.098 0.000 1.048 156 K CA 1.488 57.721 56.287 -0.091 0.000 0.930 156 K CB 0.002 32.452 32.500 -0.083 0.000 0.716 156 K HN 0.396 nan 8.250 nan 0.000 0.444 157 Q N -0.788 118.945 119.800 -0.112 0.000 2.322 157 Q HA 0.091 4.427 4.340 -0.006 0.000 0.203 157 Q C 0.357 176.278 176.000 -0.132 0.000 0.923 157 Q CA 0.453 56.188 55.803 -0.113 0.000 0.949 157 Q CB 0.785 29.455 28.738 -0.114 0.000 1.039 157 Q HN 0.625 nan 8.270 nan 0.000 0.496 158 G N 0.879 109.588 108.800 -0.152 0.000 2.136 158 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.242 158 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.242 158 G C 0.002 174.737 174.900 -0.275 0.000 0.989 158 G CA -0.081 44.904 45.100 -0.192 0.000 0.682 158 G HN 0.260 nan 8.290 nan 0.000 0.522 159 L N -1.066 119.999 121.223 -0.264 0.000 2.400 159 L HA 0.678 5.014 4.340 -0.006 0.000 0.264 159 L C 0.664 177.293 176.870 -0.402 0.000 1.061 159 L CA -1.600 53.050 54.840 -0.316 0.000 0.799 159 L CB 0.617 42.557 42.059 -0.198 0.000 1.240 159 L HN 0.029 nan 8.230 nan 0.000 0.461 160 Y N -0.250 119.856 120.300 -0.322 0.000 2.309 160 Y HA 0.500 5.046 4.550 -0.006 0.000 0.327 160 Y C 0.772 176.454 175.900 -0.363 0.000 1.172 160 Y CA -0.417 57.358 58.100 -0.541 0.000 1.280 160 Y CB 1.263 39.060 38.460 -1.104 0.000 1.234 160 Y HN 0.473 nan 8.280 nan 0.000 0.512 161 G N 1.722 110.450 108.800 -0.119 0.000 2.590 161 G HA2 0.509 4.465 3.960 -0.006 0.000 0.310 161 G HA3 0.509 4.465 3.960 -0.006 0.000 0.310 161 G C -1.630 173.298 174.900 0.047 0.000 1.347 161 G CA -0.668 44.409 45.100 -0.037 0.000 0.963 161 G HN 0.468 nan 8.290 nan 0.000 0.494 162 E N 1.285 121.534 120.200 0.083 0.000 2.220 162 E HA 0.498 4.844 4.350 -0.006 0.000 0.256 162 E C -0.161 176.480 176.600 0.069 0.000 0.881 162 E CA -0.444 56.029 56.400 0.121 0.000 0.766 162 E CB 1.132 30.932 29.700 0.167 0.000 1.187 162 E HN 0.296 nan 8.360 nan 0.000 0.419 163 T N 4.911 119.498 114.554 0.054 0.000 2.869 163 T HA 0.342 4.689 4.350 -0.006 0.000 0.295 163 T C 0.551 175.274 174.700 0.037 0.000 0.987 163 T CA -0.274 61.848 62.100 0.037 0.000 1.109 163 T CB 0.246 69.130 68.868 0.027 0.000 0.932 163 T HN 0.424 nan 8.240 nan 0.000 0.518 164 I N 4.445 125.037 120.570 0.037 0.000 2.396 164 I HA 0.159 4.325 4.170 -0.006 0.000 0.289 164 I C 0.776 176.912 176.117 0.031 0.000 1.056 164 I CA -0.464 60.856 61.300 0.034 0.000 1.365 164 I CB 0.307 38.332 38.000 0.043 0.000 1.407 164 I HN 0.527 nan 8.210 nan 0.000 0.509 165 N N 3.832 122.549 118.700 0.028 0.000 2.604 165 N HA 0.471 5.207 4.740 -0.006 0.000 0.297 165 N C -0.656 174.877 175.510 0.038 0.000 1.266 165 N CA -0.477 52.591 53.050 0.030 0.000 0.961 165 N CB 1.780 40.285 38.487 0.030 0.000 1.166 165 N HN 0.505 nan 8.380 nan 0.000 0.601 166 S N -1.820 113.906 115.700 0.043 0.000 2.546 166 S HA 0.788 5.254 4.470 -0.006 0.000 0.274 166 S C -0.393 174.243 174.600 0.060 0.000 1.121 166 S CA -0.657 57.575 58.200 0.053 0.000 0.887 166 S CB 1.168 64.394 63.200 0.043 0.000 1.094 166 S HN 0.610 nan 8.310 nan 0.000 0.474 167 G N 0.998 109.842 108.800 0.073 0.000 3.016 167 G HA2 0.421 4.377 3.960 -0.006 0.000 0.270 167 G HA3 0.421 4.377 3.960 -0.006 0.000 0.270 167 G C 0.275 175.221 174.900 0.076 0.000 1.352 167 G CA -0.277 44.869 45.100 0.077 0.000 1.060 167 G HN 0.797 nan 8.290 nan 0.000 0.538 168 E N -0.868 119.376 120.200 0.074 0.000 2.051 168 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 168 E C 1.993 178.637 176.600 0.072 0.000 0.991 168 E CA 1.646 58.090 56.400 0.074 0.000 0.799 168 E CB -0.001 29.737 29.700 0.063 0.000 0.748 168 E HN 0.452 nan 8.360 nan 0.000 0.449 169 E N 0.581 120.818 120.200 0.063 0.000 2.077 169 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 169 E C 2.038 178.674 176.600 0.060 0.000 0.989 169 E CA 1.905 58.338 56.400 0.054 0.000 0.800 169 E CB -0.265 29.460 29.700 0.041 0.000 0.746 169 E HN 0.336 nan 8.360 nan 0.000 0.452 170 S N 0.138 115.877 115.700 0.065 0.000 2.368 170 S HA -0.191 4.275 4.470 -0.006 0.000 0.225 170 S C 2.008 176.649 174.600 0.070 0.000 1.030 170 S CA 1.201 59.439 58.200 0.063 0.000 0.999 170 S CB -0.655 62.584 63.200 0.064 0.000 0.844 170 S HN 0.312 nan 8.310 nan 0.000 0.459 171 L N 1.925 123.199 121.223 0.085 0.000 2.056 171 L HA 0.101 4.437 4.340 -0.006 0.000 0.207 171 L C 2.604 179.554 176.870 0.132 0.000 1.078 171 L CA 1.504 56.413 54.840 0.115 0.000 0.749 171 L CB -0.666 41.479 42.059 0.144 0.000 0.901 171 L HN 0.186 nan 8.230 nan 0.000 0.433 172 R N -0.808 119.758 120.500 0.110 0.000 2.081 172 R HA -0.128 4.208 4.340 -0.006 0.000 0.235 172 R C 2.330 178.677 176.300 0.079 0.000 1.131 172 R CA 1.641 57.801 56.100 0.099 0.000 0.960 172 R CB -0.352 29.992 30.300 0.074 0.000 0.856 172 R HN 0.402 nan 8.270 nan 0.000 0.436 173 R N 0.190 120.728 120.500 0.064 0.000 2.092 173 R HA -0.050 4.286 4.340 -0.006 0.000 0.231 173 R C 2.323 178.651 176.300 0.046 0.000 1.119 173 R CA 1.295 57.424 56.100 0.048 0.000 0.970 173 R CB -0.320 30.004 30.300 0.041 0.000 0.864 173 R HN 0.203 nan 8.270 nan 0.000 0.440 174 A N 1.273 124.126 122.820 0.056 0.000 1.930 174 A HA -0.112 4.204 4.320 -0.006 0.000 0.217 174 A C 2.139 179.748 177.584 0.042 0.000 1.175 174 A CA 1.068 53.132 52.037 0.045 0.000 0.627 174 A CB -0.399 18.629 19.000 0.046 0.000 0.815 174 A HN 0.160 nan 8.150 nan 0.000 0.443 175 I N -0.692 119.924 120.570 0.076 0.000 2.179 175 I HA -0.254 3.912 4.170 -0.006 0.000 0.242 175 I C 2.588 178.707 176.117 0.003 0.000 1.088 175 I CA 1.708 63.035 61.300 0.046 0.000 1.357 175 I CB -0.307 37.775 38.000 0.136 0.000 1.051 175 I HN 0.493 nan 8.210 nan 0.000 0.409 176 E N 0.926 121.144 120.200 0.030 0.000 2.085 176 E HA -0.314 4.032 4.350 -0.006 0.000 0.194 176 E C 2.111 178.713 176.600 0.002 0.000 0.994 176 E CA 1.636 58.047 56.400 0.018 0.000 0.801 176 E CB -0.027 29.689 29.700 0.027 0.000 0.743 176 E HN 0.464 nan 8.360 nan 0.000 0.453 177 E N -0.208 119.994 120.200 0.005 0.000 2.077 177 E HA -0.209 4.137 4.350 -0.006 0.000 0.193 177 E C 1.923 178.513 176.600 -0.017 0.000 0.989 177 E CA 1.020 57.419 56.400 -0.002 0.000 0.800 177 E CB -0.118 29.585 29.700 0.005 0.000 0.746 177 E HN 0.303 nan 8.360 nan 0.000 0.452 178 A N 0.998 123.799 122.820 -0.033 0.000 1.877 178 A HA -0.144 4.172 4.320 -0.006 0.000 0.216 178 A C 2.206 179.747 177.584 -0.071 0.000 1.186 178 A CA 1.133 53.134 52.037 -0.059 0.000 0.620 178 A CB -0.664 18.279 19.000 -0.095 0.000 0.822 178 A HN 0.304 nan 8.150 nan 0.000 0.443 179 L N -0.208 120.968 121.223 -0.077 0.000 2.083 179 L HA -0.205 4.131 4.340 -0.006 0.000 0.209 179 L C 2.268 179.120 176.870 -0.031 0.000 1.083 179 L CA 1.194 55.996 54.840 -0.063 0.000 0.752 179 L CB -0.638 41.396 42.059 -0.043 0.000 0.899 179 L HN 0.366 nan 8.230 nan 0.000 0.433 180 N N -0.138 118.549 118.700 -0.021 0.000 2.142 180 N HA -0.147 4.589 4.740 -0.006 0.000 0.186 180 N C 1.762 177.264 175.510 -0.013 0.000 1.023 180 N CA 1.026 54.069 53.050 -0.011 0.000 0.852 180 N CB -0.311 38.173 38.487 -0.005 0.000 0.998 180 N HN 0.107 nan 8.380 nan 0.000 0.424 181 L N 1.225 122.437 121.223 -0.018 0.000 2.046 181 L HA 0.011 4.347 4.340 -0.006 0.000 0.208 181 L C 2.062 178.921 176.870 -0.019 0.000 1.077 181 L CA 1.011 55.841 54.840 -0.017 0.000 0.747 181 L CB -0.726 41.322 42.059 -0.018 0.000 0.896 181 L HN 0.129 nan 8.230 nan 0.000 0.432 182 I N -0.983 119.571 120.570 -0.027 0.000 2.179 182 I HA -0.294 3.872 4.170 -0.006 0.000 0.242 182 I C 2.503 178.610 176.117 -0.016 0.000 1.088 182 I CA 1.307 62.592 61.300 -0.026 0.000 1.357 182 I CB -0.280 37.698 38.000 -0.037 0.000 1.051 182 I HN 0.352 nan 8.210 nan 0.000 0.409 183 E N 0.760 120.952 120.200 -0.013 0.000 2.110 183 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 183 E C 2.337 178.934 176.600 -0.006 0.000 0.988 183 E CA 1.290 57.685 56.400 -0.007 0.000 0.804 183 E CB 0.180 29.878 29.700 -0.004 0.000 0.745 183 E HN 0.263 nan 8.360 nan 0.000 0.458 184 V N 0.961 120.871 119.914 -0.007 0.000 2.295 184 V HA -0.258 3.858 4.120 -0.006 0.000 0.246 184 V C 2.584 178.674 176.094 -0.006 0.000 1.049 184 V CA 2.153 64.450 62.300 -0.006 0.000 1.024 184 V CB -0.543 31.277 31.823 -0.005 0.000 0.648 184 V HN 0.268 nan 8.190 nan 0.000 0.447 185 R N 0.002 120.497 120.500 -0.008 0.000 2.105 185 R HA -0.124 4.212 4.340 -0.006 0.000 0.239 185 R C 1.025 177.320 176.300 -0.007 0.000 1.135 185 R CA 1.192 57.287 56.100 -0.008 0.000 0.967 185 R CB -0.048 30.245 30.300 -0.011 0.000 0.861 185 R HN 0.530 nan 8.270 nan 0.000 0.442 186 N N 0.000 118.696 118.700 -0.006 0.000 1.763 186 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 186 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 186 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667