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 1l6r_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMIRLAAIDV DGNLTDRDRL ISTKAIESIR SAEKKGLTVS LLSGNVIPVV DATA SEQUENCE YALKIFLGIN GPVFGENGGI MFDNDGSIKK FFSNEGTNKF LEEMSKRTSM DATA SEQUENCE RSILTNRWRE ASTGFDIDPE DVDYVRKEAE SRGFVIFYSG YSWHLMNRGE DATA SEQUENCE DKAFAVNKLK EMYSLEYDEI LVIGDSNNDM PMFQLPVRKA CPANATDNIK DATA SEQUENCE AVSDFVSDYS YGEEIGQIFK HFELM 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.765 29.762 0.005 0.000 1.292 1 M N 2.196 121.843 119.600 0.078 0.000 2.211 1 M HA 0.293 4.763 4.480 -0.017 0.000 0.356 1 M C 0.019 176.257 176.300 -0.104 0.000 1.216 1 M CA -0.619 54.681 55.300 0.001 0.000 1.134 1 M CB 0.891 33.513 32.600 0.036 0.000 1.564 1 M HN 0.223 nan 8.290 nan 0.000 0.463 2 I N 3.824 124.336 120.570 -0.096 0.000 2.533 2 I HA 0.024 4.184 4.170 -0.017 0.000 0.284 2 I C 1.259 177.291 176.117 -0.143 0.000 1.109 2 I CA 0.608 61.815 61.300 -0.155 0.000 1.412 2 I CB 0.336 38.225 38.000 -0.184 0.000 1.396 2 I HN 0.763 nan 8.210 nan 0.000 0.543 3 R N 5.036 125.441 120.500 -0.159 0.000 2.316 3 R HA 0.366 4.696 4.340 -0.017 0.000 0.201 3 R C -0.068 176.115 176.300 -0.195 0.000 0.888 3 R CA 0.011 56.023 56.100 -0.147 0.000 1.041 3 R CB 0.959 31.190 30.300 -0.116 0.000 1.115 3 R HN 0.498 nan 8.270 nan 0.000 0.559 4 L N 0.121 121.219 121.223 -0.209 0.000 2.472 4 L HA 0.642 4.972 4.340 -0.017 0.000 0.260 4 L C -1.877 174.891 176.870 -0.171 0.000 0.963 4 L CA -0.714 53.987 54.840 -0.232 0.000 0.829 4 L CB 2.211 44.083 42.059 -0.311 0.000 1.348 4 L HN -0.059 nan 8.230 nan 0.000 0.408 5 A N 3.698 126.446 122.820 -0.121 0.000 2.330 5 A HA 0.877 5.187 4.320 -0.017 0.000 0.313 5 A C -0.703 176.881 177.584 -0.001 0.000 1.124 5 A CA -0.176 51.837 52.037 -0.040 0.000 0.774 5 A CB 1.474 20.520 19.000 0.077 0.000 1.198 5 A HN 0.890 nan 8.150 nan 0.000 0.465 6 A N 3.328 126.140 122.820 -0.014 0.000 2.258 6 A HA 0.699 5.009 4.320 -0.017 0.000 0.316 6 A C -0.495 177.108 177.584 0.031 0.000 1.279 6 A CA -0.281 51.764 52.037 0.014 0.000 0.876 6 A CB -0.099 18.883 19.000 -0.030 0.000 1.170 6 A HN 0.736 nan 8.150 nan 0.000 0.520 7 I N 2.145 122.762 120.570 0.077 0.000 2.389 7 I HA 0.213 4.373 4.170 -0.017 0.000 0.288 7 I C -0.500 175.670 176.117 0.089 0.000 0.999 7 I CA -0.679 60.671 61.300 0.083 0.000 1.129 7 I CB 1.976 40.036 38.000 0.100 0.000 1.288 7 I HN 0.733 nan 8.210 nan 0.000 0.444 8 D N 4.844 125.293 120.400 0.080 0.000 2.351 8 D HA 0.174 4.803 4.640 -0.017 0.000 0.251 8 D C 0.738 177.085 176.300 0.078 0.000 1.137 8 D CA -0.261 53.787 54.000 0.079 0.000 0.879 8 D CB 1.654 42.496 40.800 0.071 0.000 1.181 8 D HN 0.261 nan 8.370 nan 0.000 0.448 9 V N 2.919 122.886 119.914 0.089 0.000 2.239 9 V HA -0.135 3.975 4.120 -0.017 0.000 0.242 9 V C 0.865 177.005 176.094 0.076 0.000 1.038 9 V CA 1.440 63.794 62.300 0.090 0.000 1.002 9 V CB -0.692 31.199 31.823 0.114 0.000 0.641 9 V HN 0.734 nan 8.190 nan 0.000 0.449 10 D N -0.396 120.046 120.400 0.069 0.000 2.412 10 D HA 0.378 5.008 4.640 -0.017 0.000 0.257 10 D C 0.997 177.309 176.300 0.020 0.000 1.217 10 D CA 1.228 55.251 54.000 0.038 0.000 0.897 10 D CB 0.353 41.154 40.800 0.002 0.000 1.132 10 D HN 0.486 nan 8.370 nan 0.000 0.493 11 G N 3.844 112.662 108.800 0.030 0.000 2.194 11 G HA2 -0.286 3.664 3.960 -0.017 0.000 0.236 11 G HA3 -0.286 3.664 3.960 -0.017 0.000 0.236 11 G C 1.019 175.916 174.900 -0.005 0.000 0.987 11 G CA 0.210 45.319 45.100 0.013 0.000 0.635 11 G HN 0.580 nan 8.290 nan 0.000 0.520 12 N N -0.626 118.085 118.700 0.020 0.000 2.474 12 N HA 0.232 4.961 4.740 -0.017 0.000 0.224 12 N C 1.747 177.274 175.510 0.028 0.000 1.092 12 N CA 0.502 53.559 53.050 0.012 0.000 0.844 12 N CB 0.306 38.809 38.487 0.026 0.000 1.381 12 N HN 0.373 nan 8.380 nan 0.000 0.458 13 L N 1.355 122.608 121.223 0.050 0.000 2.693 13 L HA 0.205 4.535 4.340 -0.017 0.000 0.235 13 L C 0.312 177.227 176.870 0.074 0.000 1.127 13 L CA 0.170 55.043 54.840 0.056 0.000 0.914 13 L CB 0.352 42.448 42.059 0.062 0.000 1.193 13 L HN 0.063 nan 8.230 nan 0.000 0.502 14 T N -3.440 111.169 114.554 0.091 0.000 2.918 14 T HA 0.495 4.834 4.350 -0.017 0.000 0.286 14 T C -0.387 174.416 174.700 0.172 0.000 1.026 14 T CA -0.901 61.264 62.100 0.108 0.000 1.031 14 T CB 2.351 71.278 68.868 0.097 0.000 1.046 14 T HN 0.052 nan 8.240 nan 0.000 0.479 15 D N 0.432 120.908 120.400 0.126 0.000 2.507 15 D HA 0.231 4.861 4.640 -0.017 0.000 0.280 15 D C 1.350 177.619 176.300 -0.052 0.000 1.219 15 D CA -1.101 52.951 54.000 0.088 0.000 1.085 15 D CB 0.484 41.267 40.800 -0.028 0.000 1.134 15 D HN 0.583 nan 8.370 nan 0.000 0.583 16 R N -0.944 119.289 120.500 -0.444 0.000 2.193 16 R HA -0.110 4.220 4.340 -0.017 0.000 0.229 16 R C -0.051 176.158 176.300 -0.151 0.000 1.110 16 R CA 1.180 57.028 56.100 -0.419 0.000 0.988 16 R CB -0.098 29.872 30.300 -0.550 0.000 0.871 16 R HN 0.384 nan 8.270 nan 0.000 0.458 17 D N -0.208 120.131 120.400 -0.101 0.000 2.368 17 D HA 0.101 4.731 4.640 -0.017 0.000 0.218 17 D C 0.078 176.379 176.300 0.002 0.000 1.112 17 D CA -0.032 53.943 54.000 -0.042 0.000 0.834 17 D CB 0.372 41.149 40.800 -0.038 0.000 0.953 17 D HN 0.141 nan 8.370 nan 0.000 0.505 18 R N -0.573 119.936 120.500 0.014 0.000 3.963 18 R HA -0.151 4.179 4.340 -0.017 0.000 0.394 18 R C -0.211 176.135 176.300 0.077 0.000 1.131 18 R CA 0.410 56.539 56.100 0.047 0.000 1.059 18 R CB -1.835 28.492 30.300 0.044 0.000 1.614 18 R HN 0.255 nan 8.270 nan 0.000 0.546 19 L N 0.857 122.110 121.223 0.050 0.000 2.375 19 L HA 0.347 4.676 4.340 -0.017 0.000 0.271 19 L C 0.912 177.813 176.870 0.052 0.000 1.107 19 L CA -0.903 53.965 54.840 0.047 0.000 0.806 19 L CB 0.568 42.639 42.059 0.020 0.000 1.146 19 L HN -0.072 nan 8.230 nan 0.000 0.447 20 I N 1.408 122.007 120.570 0.047 0.000 2.648 20 I HA -0.067 4.092 4.170 -0.017 0.000 0.284 20 I C 0.686 176.827 176.117 0.039 0.000 1.153 20 I CA 0.821 62.150 61.300 0.048 0.000 1.426 20 I CB 1.236 39.259 38.000 0.039 0.000 1.381 20 I HN 0.573 nan 8.210 nan 0.000 0.571 21 S N 4.433 120.161 115.700 0.047 0.000 2.474 21 S HA 0.129 4.589 4.470 -0.017 0.000 0.276 21 S C 1.422 176.041 174.600 0.032 0.000 1.227 21 S CA 0.037 58.261 58.200 0.041 0.000 1.050 21 S CB 0.431 63.662 63.200 0.052 0.000 0.939 21 S HN 0.827 nan 8.310 nan 0.000 0.490 22 T N 3.500 118.067 114.554 0.023 0.000 2.867 22 T HA -0.042 4.298 4.350 -0.017 0.000 0.268 22 T C 1.518 176.232 174.700 0.023 0.000 1.057 22 T CA 0.850 62.963 62.100 0.022 0.000 1.136 22 T CB -0.266 68.611 68.868 0.014 0.000 0.874 22 T HN 0.692 nan 8.240 nan 0.000 0.466 23 K N 1.356 121.766 120.400 0.017 0.000 2.097 23 K HA 0.159 4.469 4.320 -0.017 0.000 0.205 23 K C 2.808 179.421 176.600 0.021 0.000 1.050 23 K CA 1.113 57.409 56.287 0.014 0.000 0.938 23 K CB -0.429 32.069 32.500 -0.003 0.000 0.718 23 K HN 0.452 nan 8.250 nan 0.000 0.442 24 A N 1.539 124.371 122.820 0.020 0.000 1.902 24 A HA -0.143 4.166 4.320 -0.017 0.000 0.217 24 A C 2.102 179.715 177.584 0.048 0.000 1.181 24 A CA 1.219 53.266 52.037 0.016 0.000 0.623 24 A CB -0.554 18.455 19.000 0.015 0.000 0.818 24 A HN 0.161 nan 8.150 nan 0.000 0.443 25 I N -0.309 120.292 120.570 0.051 0.000 2.163 25 I HA -0.236 3.924 4.170 -0.017 0.000 0.243 25 I C 2.457 178.618 176.117 0.073 0.000 1.085 25 I CA 1.394 62.732 61.300 0.063 0.000 1.347 25 I CB -0.354 37.676 38.000 0.051 0.000 1.044 25 I HN 0.295 nan 8.210 nan 0.000 0.408 26 E N 0.555 120.791 120.200 0.061 0.000 2.110 26 E HA -0.143 4.197 4.350 -0.017 0.000 0.193 26 E C 2.377 179.033 176.600 0.094 0.000 0.988 26 E CA 1.175 57.613 56.400 0.063 0.000 0.804 26 E CB -0.266 29.461 29.700 0.045 0.000 0.745 26 E HN 0.389 nan 8.360 nan 0.000 0.458 27 S N 0.970 116.737 115.700 0.112 0.000 2.368 27 S HA -0.084 4.376 4.470 -0.017 0.000 0.225 27 S C 2.143 176.937 174.600 0.324 0.000 1.030 27 S CA 0.719 59.034 58.200 0.193 0.000 0.999 27 S CB -0.180 63.098 63.200 0.130 0.000 0.844 27 S HN 0.203 nan 8.310 nan 0.000 0.459 28 I N 1.202 121.947 120.570 0.292 0.000 2.179 28 I HA -0.209 3.951 4.170 -0.017 0.000 0.242 28 I C 2.657 178.867 176.117 0.155 0.000 1.088 28 I CA 1.233 62.726 61.300 0.320 0.000 1.357 28 I CB -0.261 37.873 38.000 0.223 0.000 1.051 28 I HN 0.189 nan 8.210 nan 0.000 0.409 29 R N 0.101 120.666 120.500 0.108 0.000 2.081 29 R HA -0.117 4.213 4.340 -0.017 0.000 0.235 29 R C 2.498 178.825 176.300 0.045 0.000 1.131 29 R CA 1.629 57.766 56.100 0.061 0.000 0.960 29 R CB -0.369 29.961 30.300 0.050 0.000 0.856 29 R HN 0.266 nan 8.270 nan 0.000 0.436 30 S N 0.728 116.467 115.700 0.065 0.000 2.356 30 S HA -0.135 4.325 4.470 -0.017 0.000 0.223 30 S C 2.100 176.705 174.600 0.009 0.000 1.032 30 S CA 1.266 59.493 58.200 0.046 0.000 1.005 30 S CB -0.190 63.053 63.200 0.071 0.000 0.867 30 S HN 0.486 nan 8.310 nan 0.000 0.449 31 A N 1.521 124.337 122.820 -0.006 0.000 1.933 31 A HA -0.142 4.167 4.320 -0.017 0.000 0.218 31 A C 1.983 179.477 177.584 -0.150 0.000 1.175 31 A CA 1.442 53.380 52.037 -0.165 0.000 0.628 31 A CB -0.529 18.157 19.000 -0.524 0.000 0.814 31 A HN 0.555 nan 8.150 nan 0.000 0.444 32 E N -0.173 119.974 120.200 -0.087 0.000 2.110 32 E HA -0.174 4.166 4.350 -0.017 0.000 0.193 32 E C 1.965 178.539 176.600 -0.043 0.000 0.988 32 E CA 1.208 57.570 56.400 -0.064 0.000 0.804 32 E CB -0.150 29.536 29.700 -0.023 0.000 0.745 32 E HN 0.566 nan 8.360 nan 0.000 0.458 33 K N 0.839 121.223 120.400 -0.026 0.000 2.209 33 K HA -0.111 4.199 4.320 -0.017 0.000 0.204 33 K C 1.693 178.278 176.600 -0.026 0.000 1.048 33 K CA 0.881 57.157 56.287 -0.017 0.000 0.940 33 K CB 0.032 32.529 32.500 -0.006 0.000 0.729 33 K HN -0.033 nan 8.250 nan 0.000 0.451 34 K N -0.731 119.645 120.400 -0.041 0.000 2.487 34 K HA 0.017 4.327 4.320 -0.017 0.000 0.192 34 K C 0.843 177.411 176.600 -0.055 0.000 1.027 34 K CA 0.500 56.760 56.287 -0.044 0.000 1.054 34 K CB 0.735 33.205 32.500 -0.051 0.000 0.824 34 K HN 0.372 nan 8.250 nan 0.000 0.510 35 G N 1.024 109.788 108.800 -0.060 0.000 2.284 35 G HA2 -0.202 3.747 3.960 -0.017 0.000 0.201 35 G HA3 -0.202 3.747 3.960 -0.017 0.000 0.201 35 G C -0.247 174.601 174.900 -0.086 0.000 0.998 35 G CA -0.508 44.557 45.100 -0.059 0.000 0.651 35 G HN 0.164 nan 8.290 nan 0.000 0.489 36 L N 2.936 124.080 121.223 -0.131 0.000 2.453 36 L HA 0.660 4.990 4.340 -0.017 0.000 0.272 36 L C 0.369 177.152 176.870 -0.146 0.000 1.182 36 L CA 0.545 55.279 54.840 -0.177 0.000 0.858 36 L CB 0.932 42.813 42.059 -0.296 0.000 1.120 36 L HN 0.106 nan 8.230 nan 0.000 0.474 37 T N 4.751 119.204 114.554 -0.168 0.000 2.767 37 T HA 0.558 4.898 4.350 -0.017 0.000 0.284 37 T C -0.530 174.080 174.700 -0.150 0.000 0.973 37 T CA -0.356 61.643 62.100 -0.168 0.000 0.996 37 T CB 1.051 69.725 68.868 -0.323 0.000 0.927 37 T HN 0.396 nan 8.240 nan 0.000 0.456 38 V N 2.826 122.701 119.914 -0.066 0.000 2.555 38 V HA 0.711 4.821 4.120 -0.017 0.000 0.302 38 V C -0.023 176.098 176.094 0.045 0.000 1.038 38 V CA -0.708 61.592 62.300 0.000 0.000 0.887 38 V CB 2.071 33.930 31.823 0.059 0.000 0.991 38 V HN 0.863 nan 8.190 nan 0.000 0.434 39 S N 4.672 120.420 115.700 0.081 0.000 2.521 39 S HA 0.788 5.248 4.470 -0.017 0.000 0.295 39 S C -1.093 173.615 174.600 0.181 0.000 1.098 39 S CA -0.580 57.717 58.200 0.162 0.000 0.999 39 S CB 0.974 64.311 63.200 0.229 0.000 1.034 39 S HN 0.561 nan 8.310 nan 0.000 0.483 40 L N 3.981 125.332 121.223 0.212 0.000 2.334 40 L HA 0.690 5.020 4.340 -0.017 0.000 0.273 40 L C -1.360 175.673 176.870 0.272 0.000 1.013 40 L CA -0.992 53.966 54.840 0.196 0.000 0.816 40 L CB 1.573 43.724 42.059 0.153 0.000 1.278 40 L HN 0.518 nan 8.230 nan 0.000 0.431 41 L N 2.105 123.458 121.223 0.216 0.000 2.431 41 L HA 0.716 5.046 4.340 -0.017 0.000 0.266 41 L C -0.206 176.763 176.870 0.165 0.000 0.978 41 L CA -0.015 54.964 54.840 0.231 0.000 0.822 41 L CB 2.107 44.252 42.059 0.143 0.000 1.310 41 L HN 0.751 nan 8.230 nan 0.000 0.409 42 S N -0.160 115.645 115.700 0.174 0.000 2.727 42 S HA 0.651 5.111 4.470 -0.017 0.000 0.278 42 S C 0.319 174.989 174.600 0.117 0.000 1.186 42 S CA -0.060 58.219 58.200 0.132 0.000 0.836 42 S CB 1.098 64.390 63.200 0.153 0.000 1.186 42 S HN 0.718 nan 8.310 nan 0.000 0.499 43 G N 0.403 109.254 108.800 0.085 0.000 3.042 43 G HA2 0.175 4.125 3.960 -0.017 0.000 0.212 43 G HA3 0.175 4.125 3.960 -0.017 0.000 0.212 43 G C 0.208 175.237 174.900 0.215 0.000 1.166 43 G CA -0.366 44.750 45.100 0.026 0.000 0.767 43 G HN 0.594 nan 8.290 nan 0.000 0.546 44 N N 0.711 119.536 118.700 0.208 0.000 2.371 44 N HA 0.179 4.909 4.740 -0.017 0.000 0.243 44 N C 0.738 176.355 175.510 0.179 0.000 1.287 44 N CA -0.089 53.074 53.050 0.188 0.000 0.911 44 N CB 1.715 40.284 38.487 0.136 0.000 1.142 44 N HN 0.075 nan 8.380 nan 0.000 0.451 45 V N -0.577 119.442 119.914 0.174 0.000 3.051 45 V HA 0.060 4.170 4.120 -0.017 0.000 0.306 45 V C 1.802 177.979 176.094 0.138 0.000 1.083 45 V CA -0.480 61.932 62.300 0.186 0.000 1.104 45 V CB 0.317 32.304 31.823 0.273 0.000 1.027 45 V HN 0.566 nan 8.190 nan 0.000 0.483 46 I N 3.439 124.091 120.570 0.138 0.000 2.264 46 I HA -0.005 4.155 4.170 -0.017 0.000 0.248 46 I C -0.370 175.792 176.117 0.075 0.000 1.111 46 I CA 1.463 62.837 61.300 0.123 0.000 1.382 46 I CB -0.929 37.150 38.000 0.131 0.000 1.060 46 I HN 0.745 nan 8.210 nan 0.000 0.418 47 P HA -0.067 nan 4.420 nan 0.000 0.223 47 P C 2.014 179.298 177.300 -0.027 0.000 1.151 47 P CA 1.127 64.192 63.100 -0.059 0.000 0.787 47 P CB 0.054 31.587 31.700 -0.278 0.000 0.788 48 V N 0.949 120.832 119.914 -0.053 0.000 2.379 48 V HA -0.150 3.960 4.120 -0.017 0.000 0.245 48 V C 2.875 178.973 176.094 0.006 0.000 1.044 48 V CA 1.940 64.212 62.300 -0.048 0.000 1.036 48 V CB -1.073 30.726 31.823 -0.041 0.000 0.664 48 V HN 0.016 nan 8.190 nan 0.000 0.453 49 V N -1.682 118.264 119.914 0.054 0.000 2.548 49 V HA -0.244 3.866 4.120 -0.017 0.000 0.249 49 V C 2.305 178.410 176.094 0.019 0.000 1.055 49 V CA 1.984 64.325 62.300 0.067 0.000 1.065 49 V CB -1.300 30.598 31.823 0.125 0.000 0.681 49 V HN 0.548 nan 8.190 nan 0.000 0.462 50 Y N 2.480 122.687 120.300 -0.155 0.000 2.181 50 Y HA -0.084 4.456 4.550 -0.017 0.000 0.288 50 Y C 2.554 178.311 175.900 -0.237 0.000 1.146 50 Y CA 1.848 59.721 58.100 -0.378 0.000 1.164 50 Y CB -0.876 37.272 38.460 -0.520 0.000 0.982 50 Y HN 0.277 nan 8.280 nan 0.000 0.515 51 A N 0.711 123.396 122.820 -0.225 0.000 1.908 51 A HA -0.178 4.132 4.320 -0.017 0.000 0.218 51 A C 2.350 179.913 177.584 -0.036 0.000 1.181 51 A CA 1.985 53.942 52.037 -0.133 0.000 0.627 51 A CB -1.196 17.793 19.000 -0.019 0.000 0.818 51 A HN 0.579 nan 8.150 nan 0.000 0.445 52 L N -0.804 120.393 121.223 -0.044 0.000 2.083 52 L HA -0.197 4.132 4.340 -0.017 0.000 0.209 52 L C 2.636 179.485 176.870 -0.036 0.000 1.083 52 L CA 1.916 56.757 54.840 0.002 0.000 0.752 52 L CB -0.486 41.589 42.059 0.026 0.000 0.899 52 L HN 0.509 nan 8.230 nan 0.000 0.433 53 K N 1.268 121.598 120.400 -0.118 0.000 2.026 53 K HA -0.207 4.103 4.320 -0.017 0.000 0.208 53 K C 2.135 178.616 176.600 -0.198 0.000 1.048 53 K CA 1.897 58.107 56.287 -0.128 0.000 0.929 53 K CB -0.151 32.263 32.500 -0.145 0.000 0.713 53 K HN 0.445 nan 8.250 nan 0.000 0.439 54 I N -2.591 117.742 120.570 -0.395 0.000 2.500 54 I HA -0.067 4.093 4.170 -0.017 0.000 0.252 54 I C 1.484 177.348 176.117 -0.422 0.000 1.142 54 I CA 0.968 61.988 61.300 -0.466 0.000 1.451 54 I CB -0.325 37.223 38.000 -0.754 0.000 1.093 54 I HN -0.036 nan 8.210 nan 0.000 0.430 55 F N 1.429 121.259 119.950 -0.201 0.000 2.317 55 F HA 0.196 4.712 4.527 -0.017 0.000 0.293 55 F C 2.209 177.962 175.800 -0.079 0.000 1.085 55 F CA 1.008 58.932 58.000 -0.126 0.000 1.390 55 F CB -0.204 38.722 39.000 -0.122 0.000 1.077 55 F HN -0.067 nan 8.300 nan 0.000 0.517 56 L N -0.894 120.388 121.223 0.098 0.000 2.240 56 L HA 0.192 4.522 4.340 -0.017 0.000 0.211 56 L C 1.210 178.100 176.870 0.034 0.000 1.106 56 L CA 0.853 55.732 54.840 0.066 0.000 0.793 56 L CB -0.936 41.158 42.059 0.059 0.000 0.927 56 L HN 0.318 nan 8.230 nan 0.000 0.446 57 G N 1.563 110.361 108.800 -0.003 0.000 2.600 57 G HA2 -0.173 3.776 3.960 -0.017 0.000 0.251 57 G HA3 -0.173 3.776 3.960 -0.017 0.000 0.251 57 G C -0.277 174.630 174.900 0.011 0.000 1.142 57 G CA -0.637 44.456 45.100 -0.011 0.000 0.994 57 G HN 0.055 nan 8.290 nan 0.000 0.511 58 I N 1.428 122.005 120.570 0.012 0.000 2.342 58 I HA 0.200 4.360 4.170 -0.017 0.000 0.291 58 I C 1.184 177.329 176.117 0.046 0.000 1.010 58 I CA -0.839 60.485 61.300 0.040 0.000 1.308 58 I CB 1.215 39.247 38.000 0.054 0.000 1.400 58 I HN 0.433 nan 8.210 nan 0.000 0.488 59 N N 3.935 122.663 118.700 0.048 0.000 2.398 59 N HA 0.046 4.776 4.740 -0.017 0.000 0.188 59 N C 0.492 176.061 175.510 0.097 0.000 1.122 59 N CA -0.070 53.015 53.050 0.059 0.000 0.866 59 N CB 0.364 38.874 38.487 0.038 0.000 0.970 59 N HN 0.583 nan 8.380 nan 0.000 0.462 60 G N -0.426 108.436 108.800 0.104 0.000 2.932 60 G HA2 0.612 4.562 3.960 -0.017 0.000 0.283 60 G HA3 0.612 4.562 3.960 -0.017 0.000 0.283 60 G C -3.027 171.978 174.900 0.174 0.000 1.336 60 G CA -1.784 43.411 45.100 0.160 0.000 1.056 60 G HN -0.017 nan 8.290 nan 0.000 0.522 61 P HA 0.315 nan 4.420 nan 0.000 0.272 61 P C -0.274 177.074 177.300 0.081 0.000 1.230 61 P CA -0.250 62.908 63.100 0.097 0.000 0.788 61 P CB 1.213 32.918 31.700 0.009 0.000 0.949 62 V N -1.223 118.702 119.914 0.020 0.000 2.823 62 V HA 0.667 4.777 4.120 -0.017 0.000 0.312 62 V C -1.086 174.982 176.094 -0.042 0.000 1.072 62 V CA -0.833 61.528 62.300 0.101 0.000 0.937 62 V CB 1.560 33.471 31.823 0.147 0.000 1.013 62 V HN 0.200 nan 8.190 nan 0.000 0.430 63 F N 1.937 122.014 119.950 0.211 0.000 2.482 63 F HA 0.895 5.412 4.527 -0.016 0.000 0.331 63 F C 0.920 176.834 175.800 0.190 0.000 1.115 63 F CA -0.009 58.129 58.000 0.229 0.000 0.955 63 F CB 2.270 41.415 39.000 0.242 0.000 1.136 63 F HN 0.940 nan 8.300 nan 0.000 0.452 64 G N 0.130 109.144 108.800 0.356 0.000 2.820 64 G HA2 0.483 4.433 3.960 -0.017 0.000 0.291 64 G HA3 0.483 4.433 3.960 -0.017 0.000 0.291 64 G C -0.512 174.543 174.900 0.257 0.000 1.323 64 G CA -0.830 44.427 45.100 0.261 0.000 1.055 64 G HN 0.708 nan 8.290 nan 0.000 0.520 65 E N -0.552 119.766 120.200 0.197 0.000 2.269 65 E HA -0.286 4.053 4.350 -0.017 0.000 0.223 65 E C 0.191 176.866 176.600 0.125 0.000 1.244 65 E CA 0.599 57.095 56.400 0.160 0.000 0.713 65 E CB -1.369 28.432 29.700 0.167 0.000 1.178 65 E HN 0.689 nan 8.360 nan 0.000 0.370 66 N N -2.091 116.668 118.700 0.099 0.000 2.708 66 N HA -0.302 4.428 4.740 -0.017 0.000 0.251 66 N C 0.713 176.293 175.510 0.116 0.000 1.123 66 N CA 1.077 54.174 53.050 0.078 0.000 0.739 66 N CB -0.979 37.552 38.487 0.073 0.000 1.113 66 N HN 0.742 nan 8.380 nan 0.000 0.561 67 G N -2.715 106.226 108.800 0.234 0.000 2.211 67 G HA2 -0.159 3.791 3.960 -0.017 0.000 0.201 67 G HA3 -0.159 3.791 3.960 -0.017 0.000 0.201 67 G C 0.842 176.083 174.900 0.569 0.000 0.997 67 G CA 0.190 45.486 45.100 0.326 0.000 0.652 67 G HN 0.683 nan 8.290 nan 0.000 0.500 68 G N -0.288 108.759 108.800 0.412 0.000 2.712 68 G HA2 0.443 4.393 3.960 -0.017 0.000 0.212 68 G HA3 0.443 4.393 3.960 -0.017 0.000 0.212 68 G C 0.540 175.765 174.900 0.542 0.000 1.142 68 G CA 1.076 46.481 45.100 0.508 0.000 0.789 68 G HN 1.037 nan 8.290 nan 0.000 0.535 69 I N -0.634 120.205 120.570 0.449 0.000 2.722 69 I HA 0.671 4.830 4.170 -0.017 0.000 0.295 69 I C -1.433 174.825 176.117 0.235 0.000 1.161 69 I CA -1.331 60.086 61.300 0.196 0.000 1.032 69 I CB 2.344 40.418 38.000 0.123 0.000 1.244 69 I HN -0.024 nan 8.210 nan 0.000 0.421 70 M N 6.967 126.568 119.600 0.003 0.000 2.457 70 M HA 0.463 4.933 4.480 -0.017 0.000 0.300 70 M C -2.171 174.071 176.300 -0.096 0.000 1.141 70 M CA -0.685 54.529 55.300 -0.144 0.000 0.901 70 M CB 2.146 34.606 32.600 -0.233 0.000 1.687 70 M HN 0.608 nan 8.290 nan 0.000 0.449 71 F N 3.818 123.669 119.950 -0.165 0.000 2.388 71 F HA 0.427 4.943 4.527 -0.017 0.000 0.358 71 F C -0.335 175.415 175.800 -0.082 0.000 1.122 71 F CA -0.227 57.725 58.000 -0.079 0.000 1.056 71 F CB 0.654 39.666 39.000 0.020 0.000 1.155 71 F HN 0.571 nan 8.300 nan 0.000 0.461 72 D N 2.876 123.030 120.400 -0.410 0.000 2.423 72 D HA 0.165 4.795 4.640 -0.017 0.000 0.255 72 D C 0.732 176.957 176.300 -0.126 0.000 1.174 72 D CA -0.136 53.740 54.000 -0.207 0.000 1.008 72 D CB 0.978 41.652 40.800 -0.210 0.000 1.101 72 D HN 0.511 nan 8.370 nan 0.000 0.516 73 N N 0.294 118.980 118.700 -0.023 0.000 2.494 73 N HA -0.101 4.629 4.740 -0.017 0.000 0.182 73 N C 0.348 175.852 175.510 -0.011 0.000 1.076 73 N CA 0.402 53.475 53.050 0.038 0.000 0.908 73 N CB 0.093 38.614 38.487 0.058 0.000 0.967 73 N HN 0.460 nan 8.380 nan 0.000 0.449 74 D N -0.885 119.461 120.400 -0.090 0.000 2.325 74 D HA 0.100 4.730 4.640 -0.017 0.000 0.225 74 D C 1.127 177.351 176.300 -0.127 0.000 1.096 74 D CA 0.153 54.100 54.000 -0.088 0.000 0.844 74 D CB -0.354 40.388 40.800 -0.097 0.000 0.925 74 D HN 0.123 nan 8.370 nan 0.000 0.513 75 G N 0.184 108.862 108.800 -0.202 0.000 2.148 75 G HA2 -0.265 3.685 3.960 -0.017 0.000 0.254 75 G HA3 -0.265 3.685 3.960 -0.017 0.000 0.254 75 G C 0.303 174.872 174.900 -0.551 0.000 0.981 75 G CA 0.515 45.459 45.100 -0.260 0.000 0.670 75 G HN 0.848 nan 8.290 nan 0.000 0.528 76 S N -0.850 114.484 115.700 -0.610 0.000 2.681 76 S HA 0.840 5.300 4.470 -0.017 0.000 0.299 76 S C -0.094 174.137 174.600 -0.615 0.000 1.113 76 S CA -0.996 56.913 58.200 -0.485 0.000 1.013 76 S CB 2.454 65.490 63.200 -0.273 0.000 1.076 76 S HN 0.551 nan 8.310 nan 0.000 0.534 77 I N 1.188 121.538 120.570 -0.367 0.000 2.404 77 I HA 0.433 4.592 4.170 -0.017 0.000 0.293 77 I C -0.286 175.698 176.117 -0.223 0.000 0.992 77 I CA -0.569 60.576 61.300 -0.258 0.000 1.149 77 I CB 1.768 39.696 38.000 -0.120 0.000 1.315 77 I HN 0.588 nan 8.210 nan 0.000 0.446 78 K N 6.600 126.838 120.400 -0.270 0.000 2.376 78 K HA 0.416 4.726 4.320 -0.017 0.000 0.257 78 K C -0.971 175.242 176.600 -0.644 0.000 0.939 78 K CA -0.898 55.160 56.287 -0.382 0.000 0.809 78 K CB 2.350 34.647 32.500 -0.337 0.000 1.121 78 K HN 0.500 nan 8.250 nan 0.000 0.425 79 K N 1.949 122.044 120.400 -0.508 0.000 2.164 79 K HA 0.350 4.660 4.320 -0.017 0.000 0.258 79 K C -0.615 175.701 176.600 -0.473 0.000 0.951 79 K CA -0.605 55.416 56.287 -0.443 0.000 0.844 79 K CB 0.750 33.173 32.500 -0.127 0.000 1.099 79 K HN 0.302 nan 8.250 nan 0.000 0.435 80 F N 1.138 121.183 119.950 0.158 0.000 2.731 80 F HA 0.366 4.883 4.527 -0.017 0.000 0.298 80 F C -0.335 175.206 175.800 -0.432 0.000 1.106 80 F CA -0.483 57.495 58.000 -0.037 0.000 1.329 80 F CB 0.246 39.326 39.000 0.134 0.000 1.100 80 F HN 0.340 nan 8.300 nan 0.000 0.592 81 F N -1.547 118.473 119.950 0.117 0.000 2.643 81 F HA 0.522 5.039 4.527 -0.016 0.000 0.314 81 F C 0.166 175.992 175.800 0.044 0.000 1.096 81 F CA -1.483 56.554 58.000 0.062 0.000 0.953 81 F CB 1.358 40.371 39.000 0.023 0.000 1.345 81 F HN -0.418 nan 8.300 nan 0.000 0.468 82 S N 0.406 116.248 115.700 0.236 0.000 2.638 82 S HA 0.388 4.848 4.470 -0.017 0.000 0.298 82 S C 0.089 174.755 174.600 0.111 0.000 1.111 82 S CA -0.663 57.620 58.200 0.138 0.000 1.027 82 S CB 0.882 64.146 63.200 0.106 0.000 1.064 82 S HN 0.719 nan 8.310 nan 0.000 0.525 83 N N 1.927 120.668 118.700 0.068 0.000 2.203 83 N HA 0.053 4.783 4.740 -0.017 0.000 0.207 83 N C 0.911 176.433 175.510 0.021 0.000 1.130 83 N CA -0.236 52.828 53.050 0.024 0.000 0.861 83 N CB 0.009 38.511 38.487 0.024 0.000 1.005 83 N HN 0.702 nan 8.380 nan 0.000 0.507 84 E N 1.511 121.742 120.200 0.051 0.000 2.051 84 E HA -0.103 4.236 4.350 -0.017 0.000 0.192 84 E C 1.566 178.212 176.600 0.076 0.000 0.991 84 E CA 1.560 57.995 56.400 0.058 0.000 0.799 84 E CB -0.527 29.214 29.700 0.068 0.000 0.748 84 E HN 0.419 nan 8.360 nan 0.000 0.449 85 G N 0.357 109.227 108.800 0.116 0.000 2.402 85 G HA2 -0.272 3.677 3.960 -0.017 0.000 0.216 85 G HA3 -0.272 3.677 3.960 -0.017 0.000 0.216 85 G C 1.769 176.724 174.900 0.090 0.000 1.162 85 G CA 1.973 47.205 45.100 0.221 0.000 0.777 85 G HN 0.491 nan 8.290 nan 0.000 0.539 86 T N -0.500 113.911 114.554 -0.237 0.000 2.821 86 T HA -0.102 4.238 4.350 -0.017 0.000 0.267 86 T C 2.163 176.798 174.700 -0.108 0.000 1.046 86 T CA 1.377 63.194 62.100 -0.472 0.000 1.139 86 T CB -0.284 68.247 68.868 -0.562 0.000 0.871 86 T HN 0.138 nan 8.240 nan 0.000 0.454 87 N N 1.517 120.194 118.700 -0.038 0.000 2.142 87 N HA -0.017 4.713 4.740 -0.017 0.000 0.186 87 N C 1.796 177.329 175.510 0.037 0.000 1.023 87 N CA 1.217 54.270 53.050 0.005 0.000 0.852 87 N CB -0.398 38.094 38.487 0.008 0.000 0.998 87 N HN 0.393 nan 8.380 nan 0.000 0.424 88 K N 0.583 121.025 120.400 0.069 0.000 2.097 88 K HA -0.032 4.278 4.320 -0.017 0.000 0.206 88 K C 1.857 178.520 176.600 0.105 0.000 1.049 88 K CA 0.795 57.130 56.287 0.081 0.000 0.933 88 K CB -0.721 31.841 32.500 0.105 0.000 0.717 88 K HN 0.139 nan 8.250 nan 0.000 0.442 89 F N 0.483 120.444 119.950 0.018 0.000 2.102 89 F HA -0.168 4.348 4.527 -0.017 0.000 0.298 89 F C 1.788 177.556 175.800 -0.053 0.000 1.105 89 F CA 1.504 59.520 58.000 0.027 0.000 1.239 89 F CB -0.433 38.618 39.000 0.084 0.000 0.991 89 F HN 0.136 nan 8.300 nan 0.000 0.474 90 L N 0.889 122.166 121.223 0.090 0.000 2.046 90 L HA -0.183 4.147 4.340 -0.017 0.000 0.208 90 L C 2.321 179.123 176.870 -0.113 0.000 1.077 90 L CA 2.261 57.067 54.840 -0.057 0.000 0.747 90 L CB -1.280 40.767 42.059 -0.019 0.000 0.896 90 L HN 0.384 nan 8.230 nan 0.000 0.432 91 E N -0.520 119.641 120.200 -0.065 0.000 2.070 91 E HA -0.332 4.007 4.350 -0.017 0.000 0.197 91 E C 2.118 178.658 176.600 -0.100 0.000 1.004 91 E CA 1.794 58.156 56.400 -0.064 0.000 0.805 91 E CB -0.186 29.495 29.700 -0.032 0.000 0.744 91 E HN 0.741 nan 8.360 nan 0.000 0.451 92 E N -0.430 119.689 120.200 -0.134 0.000 2.028 92 E HA -0.199 4.141 4.350 -0.017 0.000 0.191 92 E C 2.163 178.636 176.600 -0.212 0.000 0.988 92 E CA 1.113 57.418 56.400 -0.158 0.000 0.799 92 E CB -0.023 29.577 29.700 -0.166 0.000 0.755 92 E HN 0.223 nan 8.360 nan 0.000 0.447 93 M N 1.286 120.675 119.600 -0.353 0.000 2.149 93 M HA -0.144 4.325 4.480 -0.017 0.000 0.261 93 M C 2.576 178.751 176.300 -0.209 0.000 1.064 93 M CA 1.797 56.892 55.300 -0.341 0.000 1.102 93 M CB -1.165 31.123 32.600 -0.520 0.000 1.369 93 M HN 0.218 nan 8.290 nan 0.000 0.408 94 S N -0.368 115.227 115.700 -0.175 0.000 2.500 94 S HA -0.109 4.350 4.470 -0.017 0.000 0.239 94 S C 1.640 176.180 174.600 -0.101 0.000 0.989 94 S CA 0.827 58.956 58.200 -0.119 0.000 0.951 94 S CB -0.404 62.744 63.200 -0.087 0.000 0.759 94 S HN 0.516 nan 8.310 nan 0.000 0.523 95 K N 1.058 121.396 120.400 -0.105 0.000 2.418 95 K HA 0.107 4.417 4.320 -0.017 0.000 0.195 95 K C 1.859 178.404 176.600 -0.090 0.000 1.035 95 K CA 0.748 56.985 56.287 -0.084 0.000 1.003 95 K CB 0.050 32.506 32.500 -0.073 0.000 0.793 95 K HN 0.667 nan 8.250 nan 0.000 0.494 96 R N -0.248 120.182 120.500 -0.116 0.000 2.538 96 R HA 0.094 4.424 4.340 -0.017 0.000 0.372 96 R C -0.030 176.146 176.300 -0.207 0.000 0.950 96 R CA -0.148 55.870 56.100 -0.137 0.000 1.168 96 R CB 0.456 30.686 30.300 -0.115 0.000 1.542 96 R HN -0.010 nan 8.270 nan 0.000 0.536 97 T N -2.615 111.826 114.554 -0.189 0.000 2.778 97 T HA 0.236 4.576 4.350 -0.017 0.000 0.293 97 T C 0.640 175.259 174.700 -0.135 0.000 1.144 97 T CA -0.161 61.813 62.100 -0.210 0.000 1.010 97 T CB 1.558 70.289 68.868 -0.229 0.000 1.325 97 T HN 0.029 nan 8.240 nan 0.000 0.515 98 S N 0.048 115.680 115.700 -0.112 0.000 2.603 98 S HA 0.173 4.633 4.470 -0.017 0.000 0.220 98 S C 0.861 175.438 174.600 -0.038 0.000 0.967 98 S CA -0.506 57.655 58.200 -0.065 0.000 0.920 98 S CB -0.829 62.341 63.200 -0.049 0.000 0.773 98 S HN 0.736 nan 8.310 nan 0.000 0.529 99 M N 2.956 122.517 119.600 -0.065 0.000 2.252 99 M HA 0.174 4.643 4.480 -0.017 0.000 0.348 99 M C -0.434 175.858 176.300 -0.014 0.000 1.334 99 M CA 0.437 55.711 55.300 -0.043 0.000 1.071 99 M CB 0.218 32.709 32.600 -0.182 0.000 1.763 99 M HN 0.176 nan 8.290 nan 0.000 0.452 100 R N 2.812 123.356 120.500 0.073 0.000 2.740 100 R HA 0.355 4.685 4.340 -0.017 0.000 0.273 100 R C -0.911 175.451 176.300 0.104 0.000 0.998 100 R CA -0.711 55.423 56.100 0.058 0.000 0.900 100 R CB 1.940 32.268 30.300 0.047 0.000 1.223 100 R HN 0.794 nan 8.270 nan 0.000 0.466 101 S N 1.339 117.072 115.700 0.054 0.000 2.589 101 S HA 0.482 4.942 4.470 -0.017 0.000 0.265 101 S C 0.502 175.127 174.600 0.042 0.000 1.342 101 S CA -0.536 57.694 58.200 0.051 0.000 1.005 101 S CB 0.287 63.490 63.200 0.005 0.000 0.909 101 S HN 0.452 nan 8.310 nan 0.000 0.555 102 I N 1.561 122.144 120.570 0.022 0.000 2.892 102 I HA 0.415 4.575 4.170 -0.017 0.000 0.306 102 I C 1.104 177.185 176.117 -0.060 0.000 1.078 102 I CA -1.017 60.282 61.300 -0.002 0.000 1.032 102 I CB 1.444 39.452 38.000 0.013 0.000 1.229 102 I HN 0.725 nan 8.210 nan 0.000 0.435 103 L N 2.328 123.502 121.223 -0.081 0.000 2.013 103 L HA -0.198 4.132 4.340 -0.017 0.000 0.212 103 L C 2.507 179.195 176.870 -0.303 0.000 1.073 103 L CA 2.809 57.544 54.840 -0.176 0.000 0.753 103 L CB -0.203 41.772 42.059 -0.139 0.000 0.890 103 L HN 1.030 nan 8.230 nan 0.000 0.432 104 T N -3.415 111.034 114.554 -0.175 0.000 3.025 104 T HA -0.117 4.223 4.350 -0.017 0.000 0.270 104 T C 1.558 176.192 174.700 -0.110 0.000 1.126 104 T CA 1.056 63.083 62.100 -0.121 0.000 1.105 104 T CB -0.707 68.237 68.868 0.125 0.000 0.884 104 T HN 0.365 nan 8.240 nan 0.000 0.522 105 N N 2.214 120.842 118.700 -0.121 0.000 2.443 105 N HA -0.079 4.651 4.740 -0.017 0.000 0.184 105 N C 1.986 177.414 175.510 -0.137 0.000 1.037 105 N CA 0.943 53.950 53.050 -0.072 0.000 0.896 105 N CB -0.406 38.053 38.487 -0.047 0.000 0.959 105 N HN 0.752 nan 8.380 nan 0.000 0.442 106 R N -0.706 119.586 120.500 -0.345 0.000 2.293 106 R HA -0.061 4.269 4.340 -0.017 0.000 0.219 106 R C 0.433 176.541 176.300 -0.320 0.000 1.091 106 R CA 0.843 56.690 56.100 -0.422 0.000 1.004 106 R CB -0.272 29.614 30.300 -0.689 0.000 0.865 106 R HN 0.265 nan 8.270 nan 0.000 0.469 107 W N 1.313 122.624 121.300 0.019 0.000 2.862 107 W HA 0.384 5.033 4.660 -0.018 0.000 0.376 107 W C 0.148 176.686 176.519 0.032 0.000 1.028 107 W CA -0.942 56.417 57.345 0.023 0.000 1.757 107 W CB 0.079 29.553 29.460 0.023 0.000 1.128 107 W HN -0.080 nan 8.180 nan 0.000 0.566 108 R N 1.279 121.887 120.500 0.180 0.000 2.500 108 R HA 0.191 4.520 4.340 -0.017 0.000 0.275 108 R C 0.932 177.296 176.300 0.106 0.000 1.051 108 R CA 0.198 56.382 56.100 0.141 0.000 1.088 108 R CB 1.164 31.525 30.300 0.101 0.000 1.063 108 R HN -0.082 nan 8.270 nan 0.000 0.511 109 E N 0.056 120.316 120.200 0.101 0.000 2.603 109 E HA 0.107 4.447 4.350 -0.017 0.000 0.218 109 E C 0.192 176.841 176.600 0.081 0.000 0.878 109 E CA 0.244 56.691 56.400 0.079 0.000 1.348 109 E CB 1.508 31.250 29.700 0.069 0.000 1.318 109 E HN 0.631 nan 8.360 nan 0.000 0.673 110 A N 0.915 123.794 122.820 0.098 0.000 2.628 110 A HA 0.411 4.721 4.320 -0.017 0.000 0.267 110 A C 0.540 178.171 177.584 0.079 0.000 1.159 110 A CA 0.492 52.604 52.037 0.124 0.000 0.972 110 A CB 0.362 19.475 19.000 0.188 0.000 1.211 110 A HN 0.116 nan 8.150 nan 0.000 0.576 111 S N -2.067 113.658 115.700 0.042 0.000 2.669 111 S HA 0.645 5.105 4.470 -0.017 0.000 0.266 111 S C -0.923 173.678 174.600 0.002 0.000 1.149 111 S CA -0.335 57.856 58.200 -0.015 0.000 0.842 111 S CB 1.080 64.282 63.200 0.002 0.000 1.160 111 S HN 0.242 nan 8.310 nan 0.000 0.487 112 T N 0.778 115.327 114.554 -0.008 0.000 2.928 112 T HA 0.751 5.091 4.350 -0.017 0.000 0.296 112 T C 0.185 174.945 174.700 0.101 0.000 1.000 112 T CA -0.259 61.861 62.100 0.033 0.000 0.989 112 T CB 1.394 70.260 68.868 -0.004 0.000 1.005 112 T HN 1.109 nan 8.240 nan 0.000 0.442 113 G N 1.822 110.664 108.800 0.070 0.000 2.451 113 G HA2 0.787 4.737 3.960 -0.017 0.000 0.303 113 G HA3 0.787 4.737 3.960 -0.017 0.000 0.303 113 G C -0.998 174.009 174.900 0.178 0.000 1.166 113 G CA -0.687 44.403 45.100 -0.017 0.000 0.884 113 G HN 0.708 nan 8.290 nan 0.000 0.514 114 F N -1.390 118.532 119.950 -0.048 0.000 2.773 114 F HA 0.624 5.141 4.527 -0.017 0.000 0.314 114 F C -1.620 174.259 175.800 0.131 0.000 1.160 114 F CA -1.523 56.493 58.000 0.028 0.000 0.920 114 F CB 1.217 40.230 39.000 0.022 0.000 1.323 114 F HN 0.327 nan 8.300 nan 0.000 0.457 115 D N 1.515 122.093 120.400 0.297 0.000 2.299 115 D HA 0.765 5.395 4.640 -0.017 0.000 0.243 115 D C -1.074 175.387 176.300 0.269 0.000 0.982 115 D CA -0.133 54.014 54.000 0.245 0.000 0.924 115 D CB 2.721 43.625 40.800 0.174 0.000 1.238 115 D HN 0.868 nan 8.370 nan 0.000 0.484 116 I N 0.111 120.763 120.570 0.137 0.000 2.882 116 I HA 0.109 4.269 4.170 -0.017 0.000 0.298 116 I C -1.566 174.549 176.117 -0.003 0.000 1.462 116 I CA -0.722 60.596 61.300 0.030 0.000 1.000 116 I CB 2.238 40.200 38.000 -0.064 0.000 1.340 116 I HN 0.052 nan 8.210 nan 0.000 0.462 117 D N 7.589 127.980 120.400 -0.016 0.000 2.389 117 D HA 0.206 4.836 4.640 -0.017 0.000 0.247 117 D C -1.811 174.475 176.300 -0.023 0.000 1.128 117 D CA -1.509 52.489 54.000 -0.003 0.000 0.884 117 D CB 1.359 42.150 40.800 -0.016 0.000 1.194 117 D HN 0.287 nan 8.370 nan 0.000 0.441 118 P HA -0.192 nan 4.420 nan 0.000 0.217 118 P C 1.119 178.425 177.300 0.009 0.000 1.151 118 P CA 1.152 64.274 63.100 0.036 0.000 0.849 118 P CB 0.366 32.112 31.700 0.076 0.000 0.787 119 E N -0.476 119.726 120.200 0.003 0.000 2.338 119 E HA -0.161 4.178 4.350 -0.017 0.000 0.197 119 E C 1.154 177.750 176.600 -0.007 0.000 1.007 119 E CA 1.094 57.496 56.400 0.003 0.000 0.849 119 E CB -0.813 28.886 29.700 -0.002 0.000 0.774 119 E HN 0.132 nan 8.360 nan 0.000 0.506 120 D N -0.961 119.418 120.400 -0.035 0.000 2.349 120 D HA -0.005 4.624 4.640 -0.017 0.000 0.215 120 D C 1.570 177.865 176.300 -0.009 0.000 1.016 120 D CA 0.160 54.138 54.000 -0.037 0.000 0.870 120 D CB 0.416 41.164 40.800 -0.086 0.000 0.917 120 D HN 0.090 nan 8.370 nan 0.000 0.524 121 V N 1.275 121.153 119.914 -0.060 0.000 2.287 121 V HA -0.251 3.858 4.120 -0.017 0.000 0.248 121 V C 1.885 177.996 176.094 0.030 0.000 1.053 121 V CA 1.724 63.966 62.300 -0.097 0.000 1.027 121 V CB -0.266 31.461 31.823 -0.160 0.000 0.646 121 V HN 0.085 nan 8.190 nan 0.000 0.447 122 D N -1.240 119.200 120.400 0.067 0.000 2.097 122 D HA -0.203 4.427 4.640 -0.017 0.000 0.195 122 D C 1.919 178.286 176.300 0.112 0.000 0.989 122 D CA 1.589 55.642 54.000 0.089 0.000 0.827 122 D CB -0.365 40.484 40.800 0.082 0.000 0.966 122 D HN 0.577 nan 8.370 nan 0.000 0.456 123 Y N 1.303 121.606 120.300 0.005 0.000 2.128 123 Y HA -0.225 4.314 4.550 -0.018 0.000 0.284 123 Y C 2.202 178.118 175.900 0.028 0.000 1.154 123 Y CA 1.253 59.357 58.100 0.007 0.000 1.149 123 Y CB -0.362 38.089 38.460 -0.016 0.000 0.976 123 Y HN -0.185 nan 8.280 nan 0.000 0.505 124 V N 0.903 120.986 119.914 0.282 0.000 2.427 124 V HA -0.261 3.849 4.120 -0.017 0.000 0.248 124 V C 2.508 178.711 176.094 0.182 0.000 1.051 124 V CA 2.146 64.586 62.300 0.233 0.000 1.048 124 V CB -0.722 31.174 31.823 0.122 0.000 0.666 124 V HN 0.367 nan 8.190 nan 0.000 0.456 125 R N 0.495 121.066 120.500 0.118 0.000 2.081 125 R HA -0.212 4.117 4.340 -0.017 0.000 0.235 125 R C 2.393 178.734 176.300 0.067 0.000 1.131 125 R CA 2.008 58.171 56.100 0.106 0.000 0.960 125 R CB -0.265 30.107 30.300 0.119 0.000 0.856 125 R HN 0.451 nan 8.270 nan 0.000 0.436 126 K N 0.138 120.555 120.400 0.027 0.000 2.057 126 K HA -0.162 4.148 4.320 -0.017 0.000 0.207 126 K C 1.862 178.451 176.600 -0.018 0.000 1.049 126 K CA 1.657 57.932 56.287 -0.020 0.000 0.931 126 K CB 0.080 32.533 32.500 -0.079 0.000 0.714 126 K HN 0.178 nan 8.250 nan 0.000 0.440 127 E N 0.188 120.388 120.200 0.001 0.000 2.077 127 E HA -0.166 4.174 4.350 -0.017 0.000 0.193 127 E C 1.959 178.696 176.600 0.229 0.000 0.989 127 E CA 1.158 57.628 56.400 0.117 0.000 0.800 127 E CB -0.222 29.578 29.700 0.168 0.000 0.746 127 E HN 0.412 nan 8.360 nan 0.000 0.452 128 A N 1.620 124.528 122.820 0.146 0.000 1.877 128 A HA -0.212 4.098 4.320 -0.017 0.000 0.216 128 A C 2.005 179.515 177.584 -0.123 0.000 1.186 128 A CA 1.571 53.477 52.037 -0.218 0.000 0.620 128 A CB -0.493 18.360 19.000 -0.245 0.000 0.822 128 A HN 0.212 nan 8.150 nan 0.000 0.443 129 E N 0.308 120.484 120.200 -0.041 0.000 2.204 129 E HA -0.124 4.216 4.350 -0.017 0.000 0.194 129 E C 2.135 178.681 176.600 -0.090 0.000 0.989 129 E CA 1.139 57.511 56.400 -0.047 0.000 0.824 129 E CB -0.194 29.507 29.700 0.001 0.000 0.756 129 E HN 0.791 nan 8.360 nan 0.000 0.477 130 S N 0.583 116.237 115.700 -0.077 0.000 2.515 130 S HA -0.034 4.426 4.470 -0.017 0.000 0.231 130 S C 1.654 176.165 174.600 -0.148 0.000 0.987 130 S CA 0.385 58.536 58.200 -0.082 0.000 0.936 130 S CB 0.021 63.195 63.200 -0.043 0.000 0.766 130 S HN 0.148 nan 8.310 nan 0.000 0.528 131 R N 0.267 120.602 120.500 -0.274 0.000 2.432 131 R HA 0.311 4.641 4.340 -0.017 0.000 0.260 131 R C 1.170 176.987 176.300 -0.805 0.000 0.935 131 R CA 0.351 56.141 56.100 -0.516 0.000 1.080 131 R CB 0.325 30.243 30.300 -0.635 0.000 1.155 131 R HN 0.530 nan 8.270 nan 0.000 0.531 132 G N 1.053 109.561 108.800 -0.486 0.000 2.136 132 G HA2 -0.260 3.689 3.960 -0.017 0.000 0.242 132 G HA3 -0.260 3.689 3.960 -0.017 0.000 0.242 132 G C -0.153 174.609 174.900 -0.230 0.000 0.989 132 G CA -0.055 44.846 45.100 -0.332 0.000 0.682 132 G HN 0.155 nan 8.290 nan 0.000 0.522 133 F N -0.689 119.195 119.950 -0.110 0.000 2.572 133 F HA 0.862 5.379 4.527 -0.018 0.000 0.342 133 F C 0.699 176.447 175.800 -0.086 0.000 1.064 133 F CA -1.412 56.505 58.000 -0.138 0.000 1.008 133 F CB 1.495 40.319 39.000 -0.294 0.000 1.303 133 F HN 0.475 nan 8.300 nan 0.000 0.492 134 V N -0.310 119.715 119.914 0.185 0.000 3.114 134 V HA 0.828 4.938 4.120 -0.017 0.000 0.308 134 V C -0.984 175.220 176.094 0.184 0.000 1.168 134 V CA -1.174 61.234 62.300 0.179 0.000 1.015 134 V CB 2.000 33.962 31.823 0.230 0.000 1.050 134 V HN 0.800 nan 8.190 nan 0.000 0.433 135 I N 0.986 121.715 120.570 0.265 0.000 2.730 135 I HA 1.016 5.176 4.170 -0.017 0.000 0.298 135 I C -0.973 175.433 176.117 0.482 0.000 1.089 135 I CA -0.813 60.674 61.300 0.311 0.000 1.041 135 I CB 2.273 40.547 38.000 0.457 0.000 1.235 135 I HN 0.989 nan 8.210 nan 0.000 0.423 136 F N 2.767 122.999 119.950 0.469 0.000 2.741 136 F HA 0.552 5.069 4.527 -0.016 0.000 0.311 136 F C -2.141 173.669 175.800 0.016 0.000 1.149 136 F CA -1.265 56.915 58.000 0.301 0.000 0.930 136 F CB 0.847 39.925 39.000 0.130 0.000 1.312 136 F HN 0.624 nan 8.300 nan 0.000 0.450 137 Y N 1.351 121.441 120.300 -0.350 0.000 2.330 137 Y HA 0.703 5.243 4.550 -0.017 0.000 0.336 137 Y C -0.434 175.383 175.900 -0.140 0.000 1.036 137 Y CA -0.262 57.393 58.100 -0.742 0.000 1.125 137 Y CB 1.500 39.071 38.460 -1.481 0.000 1.194 137 Y HN 0.938 nan 8.280 nan 0.000 0.469 138 S N 3.817 119.190 115.700 -0.545 0.000 2.548 138 S HA 0.563 5.023 4.470 -0.017 0.000 0.278 138 S C -0.023 174.416 174.600 -0.269 0.000 1.150 138 S CA 0.125 58.213 58.200 -0.188 0.000 0.907 138 S CB 0.567 63.809 63.200 0.071 0.000 1.108 138 S HN 1.669 nan 8.310 nan 0.000 0.459 139 G N 3.595 112.261 108.800 -0.222 0.000 2.950 139 G HA2 -0.317 3.632 3.960 -0.017 0.000 0.299 139 G HA3 -0.317 3.632 3.960 -0.017 0.000 0.299 139 G C 0.252 174.802 174.900 -0.584 0.000 1.310 139 G CA 1.060 45.962 45.100 -0.329 0.000 0.994 139 G HN 0.995 nan 8.290 nan 0.000 0.575 140 Y N 2.577 122.806 120.300 -0.119 0.000 2.481 140 Y HA 0.568 5.109 4.550 -0.015 0.000 0.247 140 Y C 1.431 177.216 175.900 -0.192 0.000 1.151 140 Y CA 0.755 58.809 58.100 -0.075 0.000 1.238 140 Y CB 0.696 39.152 38.460 -0.007 0.000 1.179 140 Y HN 1.051 nan 8.280 nan 0.000 0.524 141 S N -2.994 112.402 115.700 -0.506 0.000 2.683 141 S HA 0.377 4.837 4.470 -0.017 0.000 0.269 141 S C -1.436 172.488 174.600 -1.127 0.000 1.165 141 S CA -1.307 56.554 58.200 -0.565 0.000 0.840 141 S CB 0.635 63.628 63.200 -0.345 0.000 1.169 141 S HN 0.129 nan 8.310 nan 0.000 0.490 142 W N 0.752 121.541 121.300 -0.851 0.000 2.215 142 W HA 0.626 5.276 4.660 -0.017 0.000 0.342 142 W C 0.178 175.971 176.519 -1.210 0.000 1.237 142 W CA 0.473 57.203 57.345 -1.024 0.000 1.283 142 W CB 0.480 28.942 29.460 -1.664 0.000 1.131 142 W HN 0.722 nan 8.180 nan 0.000 0.606 143 H N 1.687 120.453 119.070 -0.508 0.000 2.589 143 H HA 0.435 4.980 4.556 -0.017 0.000 0.351 143 H C -1.161 174.081 175.328 -0.143 0.000 1.074 143 H CA -0.975 54.841 56.048 -0.386 0.000 1.203 143 H CB 1.578 30.913 29.762 -0.711 0.000 1.558 143 H HN 0.178 nan 8.280 nan 0.000 0.522 144 L N 4.172 125.497 121.223 0.170 0.000 2.277 144 L HA 0.439 4.769 4.340 -0.017 0.000 0.284 144 L C -1.336 175.459 176.870 -0.124 0.000 1.028 144 L CA -0.330 54.539 54.840 0.049 0.000 0.835 144 L CB 0.249 42.286 42.059 -0.037 0.000 1.215 144 L HN 0.560 nan 8.230 nan 0.000 0.425 145 M N 2.765 122.300 119.600 -0.107 0.000 2.644 145 M HA 0.444 4.913 4.480 -0.017 0.000 0.316 145 M C -0.220 176.042 176.300 -0.063 0.000 1.200 145 M CA -0.594 54.645 55.300 -0.102 0.000 0.944 145 M CB 1.447 34.047 32.600 -0.000 0.000 1.691 145 M HN 0.434 nan 8.290 nan 0.000 0.471 146 N N 1.123 119.754 118.700 -0.116 0.000 2.530 146 N HA 0.173 4.903 4.740 -0.017 0.000 0.273 146 N C -0.214 175.273 175.510 -0.038 0.000 1.173 146 N CA -0.357 52.723 53.050 0.049 0.000 0.967 146 N CB 0.860 39.339 38.487 -0.014 0.000 1.109 146 N HN 0.410 nan 8.380 nan 0.000 0.453 147 R N 0.654 121.198 120.500 0.073 0.000 2.538 147 R HA 0.140 4.470 4.340 -0.017 0.000 0.282 147 R C 1.057 177.359 176.300 0.003 0.000 1.009 147 R CA 1.241 57.365 56.100 0.042 0.000 1.063 147 R CB -0.544 29.790 30.300 0.056 0.000 0.945 147 R HN 0.838 nan 8.270 nan 0.000 0.414 148 G N 2.998 111.788 108.800 -0.016 0.000 2.195 148 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.246 148 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.246 148 G C 0.027 174.840 174.900 -0.145 0.000 0.984 148 G CA 0.286 45.392 45.100 0.010 0.000 0.633 148 G HN 0.648 nan 8.290 nan 0.000 0.525 149 E N 1.508 121.432 120.200 -0.460 0.000 1.932 149 E HA 0.453 4.793 4.350 -0.017 0.000 0.259 149 E C 0.054 176.500 176.600 -0.256 0.000 1.099 149 E CA 0.091 56.004 56.400 -0.813 0.000 0.970 149 E CB -0.046 28.838 29.700 -1.361 0.000 1.143 149 E HN 0.555 nan 8.360 nan 0.000 0.441 150 D N 1.040 121.402 120.400 -0.064 0.000 2.781 150 D HA 0.141 4.771 4.640 -0.017 0.000 0.295 150 D C 0.486 176.818 176.300 0.053 0.000 1.143 150 D CA -0.733 53.272 54.000 0.007 0.000 1.076 150 D CB 0.505 41.296 40.800 -0.015 0.000 1.444 150 D HN 0.010 nan 8.370 nan 0.000 0.567 151 K N -0.615 119.782 120.400 -0.003 0.000 2.283 151 K HA 0.081 4.391 4.320 -0.017 0.000 0.202 151 K C 1.736 178.306 176.600 -0.050 0.000 1.048 151 K CA 1.030 57.290 56.287 -0.045 0.000 0.948 151 K CB -0.166 32.307 32.500 -0.045 0.000 0.742 151 K HN 0.455 nan 8.250 nan 0.000 0.458 152 A N 1.049 123.871 122.820 0.004 0.000 1.929 152 A HA -0.137 4.173 4.320 -0.017 0.000 0.216 152 A C 1.913 179.515 177.584 0.030 0.000 1.176 152 A CA 0.801 52.841 52.037 0.006 0.000 0.628 152 A CB -0.555 18.460 19.000 0.025 0.000 0.816 152 A HN 0.352 nan 8.150 nan 0.000 0.444 153 F N 1.175 121.093 119.950 -0.053 0.000 2.126 153 F HA -0.115 4.402 4.527 -0.018 0.000 0.299 153 F C 2.442 178.158 175.800 -0.141 0.000 1.096 153 F CA 1.410 59.388 58.000 -0.037 0.000 1.255 153 F CB -0.323 38.714 39.000 0.062 0.000 0.997 153 F HN 0.244 nan 8.300 nan 0.000 0.479 154 A N -0.158 122.593 122.820 -0.115 0.000 1.898 154 A HA -0.103 4.207 4.320 -0.017 0.000 0.216 154 A C 2.272 179.564 177.584 -0.487 0.000 1.181 154 A CA 1.846 53.527 52.037 -0.594 0.000 0.620 154 A CB -1.360 16.951 19.000 -1.148 0.000 0.819 154 A HN 0.278 nan 8.150 nan 0.000 0.442 155 V N 1.086 120.826 119.914 -0.289 0.000 2.407 155 V HA -0.242 3.867 4.120 -0.017 0.000 0.248 155 V C 2.248 178.282 176.094 -0.100 0.000 1.055 155 V CA 2.028 64.237 62.300 -0.152 0.000 1.049 155 V CB -0.941 30.827 31.823 -0.091 0.000 0.662 155 V HN 0.543 nan 8.190 nan 0.000 0.455 156 N N 0.335 118.960 118.700 -0.124 0.000 2.166 156 N HA -0.175 4.554 4.740 -0.017 0.000 0.186 156 N C 1.860 177.249 175.510 -0.203 0.000 1.019 156 N CA 1.302 54.278 53.050 -0.123 0.000 0.856 156 N CB -0.264 38.151 38.487 -0.120 0.000 0.993 156 N HN 0.389 nan 8.380 nan 0.000 0.426 157 K N 1.462 121.683 120.400 -0.298 0.000 2.057 157 K HA 0.049 4.359 4.320 -0.017 0.000 0.207 157 K C 2.010 178.595 176.600 -0.024 0.000 1.049 157 K CA 0.818 56.957 56.287 -0.247 0.000 0.931 157 K CB -0.461 31.851 32.500 -0.313 0.000 0.714 157 K HN 0.111 nan 8.250 nan 0.000 0.440 158 L N 0.626 121.888 121.223 0.065 0.000 2.046 158 L HA -0.162 4.168 4.340 -0.017 0.000 0.208 158 L C 2.603 179.562 176.870 0.148 0.000 1.077 158 L CA 1.645 56.608 54.840 0.205 0.000 0.747 158 L CB -0.489 41.677 42.059 0.179 0.000 0.896 158 L HN 0.273 nan 8.230 nan 0.000 0.432 159 K N 0.531 120.932 120.400 0.001 0.000 2.032 159 K HA -0.284 4.026 4.320 -0.017 0.000 0.209 159 K C 2.065 178.629 176.600 -0.060 0.000 1.048 159 K CA 2.046 58.289 56.287 -0.074 0.000 0.927 159 K CB -0.056 32.305 32.500 -0.232 0.000 0.712 159 K HN 0.289 nan 8.250 nan 0.000 0.441 160 E N 0.197 120.349 120.200 -0.080 0.000 2.072 160 E HA -0.182 4.158 4.350 -0.017 0.000 0.191 160 E C 2.066 178.633 176.600 -0.055 0.000 0.985 160 E CA 1.268 57.619 56.400 -0.082 0.000 0.801 160 E CB -0.041 29.595 29.700 -0.105 0.000 0.750 160 E HN 0.343 nan 8.360 nan 0.000 0.452 161 M N -0.568 119.013 119.600 -0.032 0.000 2.108 161 M HA -0.182 4.288 4.480 -0.017 0.000 0.261 161 M C 1.129 177.285 176.300 -0.240 0.000 1.066 161 M CA 1.495 56.725 55.300 -0.116 0.000 1.107 161 M CB -0.080 32.470 32.600 -0.083 0.000 1.356 161 M HN 0.191 nan 8.290 nan 0.000 0.406 162 Y N -0.346 119.933 120.300 -0.034 0.000 2.485 162 Y HA 0.200 4.740 4.550 -0.016 0.000 0.260 162 Y C 0.876 176.749 175.900 -0.046 0.000 1.173 162 Y CA -0.277 57.803 58.100 -0.034 0.000 1.252 162 Y CB 0.158 38.600 38.460 -0.029 0.000 1.123 162 Y HN 0.098 nan 8.280 nan 0.000 0.524 163 S N 1.150 116.870 115.700 0.033 0.000 3.550 163 S HA -0.194 4.266 4.470 -0.017 0.000 0.372 163 S C -0.171 174.429 174.600 0.001 0.000 0.966 163 S CA 0.356 58.553 58.200 -0.005 0.000 1.229 163 S CB -1.863 61.331 63.200 -0.011 0.000 0.917 163 S HN 0.333 nan 8.310 nan 0.000 0.496 164 L N 0.491 121.704 121.223 -0.018 0.000 2.332 164 L HA 0.581 4.911 4.340 -0.017 0.000 0.269 164 L C 0.692 177.490 176.870 -0.120 0.000 1.016 164 L CA -1.017 53.793 54.840 -0.049 0.000 0.809 164 L CB 0.617 42.644 42.059 -0.053 0.000 1.280 164 L HN 0.105 nan 8.230 nan 0.000 0.447 165 E N -0.233 119.904 120.200 -0.105 0.000 2.248 165 E HA 0.127 4.466 4.350 -0.017 0.000 0.272 165 E C 0.222 176.753 176.600 -0.115 0.000 1.008 165 E CA -0.448 55.885 56.400 -0.111 0.000 0.856 165 E CB 1.033 30.730 29.700 -0.006 0.000 1.120 165 E HN 0.343 nan 8.360 nan 0.000 0.397 166 Y N 0.714 120.976 120.300 -0.064 0.000 2.193 166 Y HA -0.224 4.316 4.550 -0.016 0.000 0.285 166 Y C 1.913 177.743 175.900 -0.117 0.000 1.166 166 Y CA 1.669 59.718 58.100 -0.085 0.000 1.181 166 Y CB -0.091 38.330 38.460 -0.065 0.000 0.976 166 Y HN 0.499 nan 8.280 nan 0.000 0.520 167 D N 0.028 120.454 120.400 0.043 0.000 2.378 167 D HA -0.111 4.519 4.640 -0.017 0.000 0.222 167 D C 0.988 177.177 176.300 -0.185 0.000 0.980 167 D CA 0.769 54.735 54.000 -0.056 0.000 0.907 167 D CB -0.088 40.693 40.800 -0.031 0.000 0.899 167 D HN 0.484 nan 8.370 nan 0.000 0.527 168 E N -0.826 119.243 120.200 -0.218 0.000 2.474 168 E HA 0.181 4.520 4.350 -0.017 0.000 0.195 168 E C 0.125 176.612 176.600 -0.189 0.000 1.039 168 E CA -0.057 56.185 56.400 -0.262 0.000 0.881 168 E CB 1.082 30.617 29.700 -0.275 0.000 0.970 168 E HN 0.315 nan 8.360 nan 0.000 0.486 169 I N 1.873 122.354 120.570 -0.149 0.000 2.404 169 I HA 0.240 4.400 4.170 -0.017 0.000 0.293 169 I C -0.856 175.148 176.117 -0.188 0.000 0.992 169 I CA -1.126 60.088 61.300 -0.144 0.000 1.149 169 I CB 1.605 39.558 38.000 -0.079 0.000 1.315 169 I HN -0.047 nan 8.210 nan 0.000 0.446 170 L N 8.777 129.869 121.223 -0.219 0.000 2.322 170 L HA 0.681 5.011 4.340 -0.017 0.000 0.281 170 L C -0.577 176.170 176.870 -0.204 0.000 1.014 170 L CA -0.467 54.206 54.840 -0.279 0.000 0.815 170 L CB 1.704 43.552 42.059 -0.351 0.000 1.247 170 L HN 0.412 nan 8.230 nan 0.000 0.421 171 V N 3.259 123.013 119.914 -0.268 0.000 2.581 171 V HA 0.685 4.795 4.120 -0.017 0.000 0.303 171 V C -0.345 175.615 176.094 -0.223 0.000 1.041 171 V CA -0.612 61.521 62.300 -0.279 0.000 0.907 171 V CB 1.639 33.180 31.823 -0.470 0.000 0.994 171 V HN 0.702 nan 8.190 nan 0.000 0.442 172 I N 3.864 124.405 120.570 -0.049 0.000 2.447 172 I HA 0.859 5.019 4.170 -0.017 0.000 0.287 172 I C 0.488 176.720 176.117 0.193 0.000 1.023 172 I CA -0.241 61.124 61.300 0.108 0.000 1.083 172 I CB 1.775 39.825 38.000 0.084 0.000 1.245 172 I HN 1.030 nan 8.210 nan 0.000 0.434 173 G N 3.633 112.665 108.800 0.386 0.000 2.687 173 G HA2 0.487 4.437 3.960 -0.017 0.000 0.291 173 G HA3 0.487 4.437 3.960 -0.017 0.000 0.291 173 G C -0.784 174.161 174.900 0.075 0.000 1.420 173 G CA -0.261 45.009 45.100 0.282 0.000 0.796 173 G HN 0.602 nan 8.290 nan 0.000 0.485 174 D N -2.382 117.991 120.400 -0.045 0.000 2.204 174 D HA 0.075 4.705 4.640 -0.017 0.000 0.337 174 D C 0.854 177.059 176.300 -0.158 0.000 1.054 174 D CA 0.851 54.773 54.000 -0.131 0.000 0.869 174 D CB 0.174 40.918 40.800 -0.094 0.000 1.548 174 D HN 0.607 nan 8.370 nan 0.000 0.530 175 S N -0.400 115.224 115.700 -0.128 0.000 2.739 175 S HA 0.297 4.757 4.470 -0.017 0.000 0.306 175 S C 0.898 175.409 174.600 -0.148 0.000 1.115 175 S CA -0.548 57.578 58.200 -0.124 0.000 0.985 175 S CB 2.028 65.177 63.200 -0.085 0.000 1.133 175 S HN 0.068 nan 8.310 nan 0.000 0.541 176 N N 1.705 120.323 118.700 -0.136 0.000 2.149 176 N HA -0.195 4.535 4.740 -0.017 0.000 0.188 176 N C 1.062 176.460 175.510 -0.187 0.000 1.019 176 N CA 1.716 54.678 53.050 -0.147 0.000 0.857 176 N CB -0.512 37.906 38.487 -0.115 0.000 0.997 176 N HN 0.798 nan 8.380 nan 0.000 0.426 177 N N -0.111 118.448 118.700 -0.236 0.000 2.521 177 N HA -0.088 4.642 4.740 -0.017 0.000 0.188 177 N C -0.050 175.339 175.510 -0.202 0.000 1.146 177 N CA 0.563 53.398 53.050 -0.359 0.000 0.893 177 N CB -0.018 38.140 38.487 -0.548 0.000 0.975 177 N HN 0.218 nan 8.380 nan 0.000 0.451 178 D N 0.221 120.557 120.400 -0.107 0.000 2.392 178 D HA 0.014 4.644 4.640 -0.017 0.000 0.206 178 D C 1.635 178.008 176.300 0.121 0.000 1.046 178 D CA -0.037 53.975 54.000 0.019 0.000 0.865 178 D CB 0.082 40.922 40.800 0.066 0.000 0.969 178 D HN 0.132 nan 8.370 nan 0.000 0.509 179 M N 1.515 121.109 119.600 -0.010 0.000 2.195 179 M HA -0.071 4.399 4.480 -0.017 0.000 0.260 179 M C -1.375 174.990 176.300 0.108 0.000 1.066 179 M CA 1.552 56.869 55.300 0.028 0.000 1.089 179 M CB -1.056 31.500 32.600 -0.074 0.000 1.377 179 M HN -0.161 nan 8.290 nan 0.000 0.411 180 P HA -0.165 nan 4.420 nan 0.000 0.216 180 P C 1.610 178.930 177.300 0.034 0.000 1.150 180 P CA 1.670 64.781 63.100 0.019 0.000 0.843 180 P CB -0.261 31.429 31.700 -0.017 0.000 0.787 181 M N -3.000 116.636 119.600 0.060 0.000 2.175 181 M HA -0.095 4.375 4.480 -0.017 0.000 0.264 181 M C 1.350 177.574 176.300 -0.128 0.000 1.063 181 M CA 1.646 56.916 55.300 -0.051 0.000 1.119 181 M CB -0.734 31.800 32.600 -0.109 0.000 1.377 181 M HN -0.105 nan 8.290 nan 0.000 0.415 182 F N 0.334 120.244 119.950 -0.067 0.000 2.802 182 F HA -0.031 4.488 4.527 -0.013 0.000 0.300 182 F C 2.047 177.802 175.800 -0.075 0.000 1.168 182 F CA 0.751 58.712 58.000 -0.064 0.000 1.433 182 F CB -0.430 38.537 39.000 -0.055 0.000 1.115 182 F HN 0.207 nan 8.300 nan 0.000 0.582 183 Q N -0.077 119.753 119.800 0.051 0.000 2.319 183 Q HA 0.199 4.529 4.340 -0.017 0.000 0.202 183 Q C 0.271 176.213 176.000 -0.098 0.000 0.896 183 Q CA 0.031 55.828 55.803 -0.010 0.000 0.942 183 Q CB 0.497 29.233 28.738 -0.003 0.000 1.083 183 Q HN 0.361 nan 8.270 nan 0.000 0.510 184 L N 1.028 122.155 121.223 -0.161 0.000 2.399 184 L HA 0.279 4.609 4.340 -0.017 0.000 0.265 184 L C -1.894 174.750 176.870 -0.376 0.000 1.089 184 L CA -2.179 52.461 54.840 -0.334 0.000 0.802 184 L CB 0.599 42.462 42.059 -0.327 0.000 1.180 184 L HN -0.170 nan 8.230 nan 0.000 0.454 185 P HA 0.015 nan 4.420 nan 0.000 0.254 185 P C -0.239 176.927 177.300 -0.222 0.000 1.631 185 P CA 0.036 62.919 63.100 -0.362 0.000 0.861 185 P CB -0.375 31.109 31.700 -0.361 0.000 1.663 186 V N -2.788 117.002 119.914 -0.207 0.000 3.369 186 V HA 0.517 4.626 4.120 -0.017 0.000 0.309 186 V C 0.537 176.555 176.094 -0.127 0.000 1.069 186 V CA -1.155 61.074 62.300 -0.118 0.000 1.042 186 V CB 1.049 32.790 31.823 -0.138 0.000 1.192 186 V HN -0.151 nan 8.190 nan 0.000 0.447 187 R N 1.210 121.620 120.500 -0.150 0.000 2.441 187 R HA 0.534 4.864 4.340 -0.017 0.000 0.284 187 R C -0.682 175.495 176.300 -0.205 0.000 1.070 187 R CA -0.203 55.804 56.100 -0.154 0.000 1.047 187 R CB 0.538 30.668 30.300 -0.283 0.000 1.016 187 R HN 0.756 nan 8.270 nan 0.000 0.477 188 K N 0.820 121.176 120.400 -0.073 0.000 2.378 188 K HA 0.725 5.035 4.320 -0.017 0.000 0.252 188 K C -1.050 175.671 176.600 0.201 0.000 0.931 188 K CA -0.621 55.621 56.287 -0.075 0.000 0.794 188 K CB 2.559 35.049 32.500 -0.018 0.000 1.181 188 K HN 0.685 nan 8.250 nan 0.000 0.425 189 A N 1.118 124.081 122.820 0.238 0.000 2.587 189 A HA 0.845 5.155 4.320 -0.017 0.000 0.293 189 A C -1.173 176.606 177.584 0.324 0.000 1.087 189 A CA -0.763 51.485 52.037 0.351 0.000 0.692 189 A CB 0.938 20.219 19.000 0.469 0.000 1.291 189 A HN 0.999 nan 8.150 nan 0.000 0.407 190 C N -0.916 118.491 119.300 0.179 0.000 3.311 190 C HA 0.932 5.382 4.460 -0.017 0.000 0.325 190 C C -3.082 171.886 174.990 -0.036 0.000 1.352 190 C CA -1.614 57.451 59.018 0.077 0.000 1.308 190 C CB 1.438 29.171 27.740 -0.011 0.000 1.619 190 C HN 0.731 nan 8.230 nan 0.000 0.469 191 P HA 0.308 nan 4.420 nan 0.000 0.276 191 P C 0.578 177.774 177.300 -0.173 0.000 1.261 191 P CA 0.406 63.436 63.100 -0.117 0.000 0.800 191 P CB 0.842 32.458 31.700 -0.140 0.000 1.066 192 A N 1.903 124.607 122.820 -0.193 0.000 2.019 192 A HA -0.182 4.128 4.320 -0.017 0.000 0.219 192 A C 1.372 178.846 177.584 -0.184 0.000 1.164 192 A CA 1.709 53.623 52.037 -0.204 0.000 0.644 192 A CB -1.306 17.575 19.000 -0.198 0.000 0.805 192 A HN 0.721 nan 8.150 nan 0.000 0.449 193 N N -0.136 118.439 118.700 -0.209 0.000 2.279 193 N HA 0.387 5.117 4.740 -0.017 0.000 0.226 193 N C 0.222 175.630 175.510 -0.169 0.000 1.126 193 N CA 0.431 53.367 53.050 -0.190 0.000 0.846 193 N CB -0.538 37.803 38.487 -0.243 0.000 1.050 193 N HN 0.329 nan 8.380 nan 0.000 0.502 194 A N 0.651 123.369 122.820 -0.170 0.000 2.327 194 A HA 0.447 4.757 4.320 -0.017 0.000 0.255 194 A C 0.860 178.348 177.584 -0.160 0.000 1.099 194 A CA -0.078 51.857 52.037 -0.169 0.000 0.801 194 A CB -0.395 18.491 19.000 -0.190 0.000 1.062 194 A HN 0.508 nan 8.150 nan 0.000 0.496 195 T N -1.095 113.358 114.554 -0.169 0.000 2.855 195 T HA 0.104 4.444 4.350 -0.017 0.000 0.314 195 T C 0.349 174.960 174.700 -0.149 0.000 1.077 195 T CA 0.412 62.424 62.100 -0.146 0.000 1.095 195 T CB 0.319 69.097 68.868 -0.149 0.000 0.987 195 T HN 0.516 nan 8.240 nan 0.000 0.546 196 D N 1.239 121.569 120.400 -0.117 0.000 2.144 196 D HA -0.097 4.533 4.640 -0.017 0.000 0.199 196 D C 1.911 178.141 176.300 -0.117 0.000 0.984 196 D CA 1.127 55.063 54.000 -0.107 0.000 0.834 196 D CB -0.323 40.429 40.800 -0.081 0.000 0.955 196 D HN 0.541 nan 8.370 nan 0.000 0.465 197 N N 0.303 118.929 118.700 -0.123 0.000 2.188 197 N HA -0.070 4.659 4.740 -0.017 0.000 0.184 197 N C 1.760 177.161 175.510 -0.182 0.000 1.018 197 N CA 0.317 53.291 53.050 -0.127 0.000 0.858 197 N CB -0.101 38.318 38.487 -0.113 0.000 0.989 197 N HN 0.170 nan 8.380 nan 0.000 0.426 198 I N 1.306 121.714 120.570 -0.269 0.000 2.252 198 I HA -0.173 3.987 4.170 -0.017 0.000 0.245 198 I C 1.838 177.769 176.117 -0.310 0.000 1.102 198 I CA 1.061 62.087 61.300 -0.456 0.000 1.385 198 I CB -0.669 36.964 38.000 -0.612 0.000 1.064 198 I HN 0.160 nan 8.210 nan 0.000 0.414 199 K N 0.959 121.229 120.400 -0.217 0.000 2.063 199 K HA -0.131 4.179 4.320 -0.017 0.000 0.208 199 K C 2.114 178.651 176.600 -0.104 0.000 1.048 199 K CA 1.588 57.783 56.287 -0.154 0.000 0.928 199 K CB -0.222 32.190 32.500 -0.147 0.000 0.713 199 K HN 0.275 nan 8.250 nan 0.000 0.442 200 A N 1.008 123.770 122.820 -0.096 0.000 2.070 200 A HA -0.093 4.217 4.320 -0.017 0.000 0.220 200 A C 2.063 179.630 177.584 -0.027 0.000 1.159 200 A CA 1.595 53.596 52.037 -0.060 0.000 0.656 200 A CB -0.371 18.594 19.000 -0.058 0.000 0.800 200 A HN 0.231 nan 8.150 nan 0.000 0.453 201 V N -4.040 115.864 119.914 -0.018 0.000 3.578 201 V HA 0.265 4.375 4.120 -0.017 0.000 0.290 201 V C 0.597 176.772 176.094 0.134 0.000 1.376 201 V CA 0.061 62.392 62.300 0.051 0.000 1.083 201 V CB -0.365 31.499 31.823 0.068 0.000 0.911 201 V HN 0.187 nan 8.190 nan 0.000 0.433 202 S N 1.995 117.767 115.700 0.120 0.000 2.580 202 S HA 0.253 4.713 4.470 -0.017 0.000 0.274 202 S C 0.690 175.380 174.600 0.149 0.000 1.329 202 S CA -0.086 58.236 58.200 0.202 0.000 1.036 202 S CB 1.175 64.472 63.200 0.162 0.000 0.919 202 S HN 0.521 nan 8.310 nan 0.000 0.515 203 D N 0.301 120.830 120.400 0.215 0.000 2.194 203 D HA 0.074 4.704 4.640 -0.017 0.000 0.204 203 D C -0.168 176.273 176.300 0.234 0.000 0.964 203 D CA 1.061 55.202 54.000 0.235 0.000 0.846 203 D CB 0.169 41.171 40.800 0.337 0.000 0.962 203 D HN 0.408 nan 8.370 nan 0.000 0.490 204 F N 0.920 120.895 119.950 0.041 0.000 2.585 204 F HA 0.318 4.838 4.527 -0.011 0.000 0.319 204 F C -1.332 174.416 175.800 -0.085 0.000 1.165 204 F CA -0.926 56.969 58.000 -0.174 0.000 0.949 204 F CB 1.549 40.236 39.000 -0.521 0.000 1.218 204 F HN -0.435 nan 8.300 nan 0.000 0.453 205 V N 5.548 124.958 119.914 -0.840 0.000 2.328 205 V HA 0.337 4.446 4.120 -0.017 0.000 0.278 205 V C 0.299 175.767 176.094 -1.043 0.000 1.021 205 V CA -0.575 61.330 62.300 -0.658 0.000 0.838 205 V CB 1.099 32.683 31.823 -0.398 0.000 0.999 205 V HN 0.860 nan 8.190 nan 0.000 0.447 206 S N 3.008 118.269 115.700 -0.732 0.000 2.576 206 S HA 0.050 4.509 4.470 -0.017 0.000 0.272 206 S C 0.959 175.281 174.600 -0.464 0.000 1.352 206 S CA -0.287 57.606 58.200 -0.511 0.000 1.021 206 S CB 0.545 63.689 63.200 -0.093 0.000 0.887 206 S HN 0.775 nan 8.310 nan 0.000 0.542 207 D N 1.051 121.111 120.400 -0.568 0.000 2.348 207 D HA 0.109 4.739 4.640 -0.017 0.000 0.211 207 D C -0.283 175.571 176.300 -0.743 0.000 0.998 207 D CA 0.840 54.415 54.000 -0.708 0.000 0.873 207 D CB 0.106 40.350 40.800 -0.927 0.000 0.925 207 D HN 0.507 nan 8.370 nan 0.000 0.524 208 Y N -0.098 120.168 120.300 -0.057 0.000 2.650 208 Y HA 0.522 5.063 4.550 -0.014 0.000 0.331 208 Y C 0.683 176.521 175.900 -0.104 0.000 1.082 208 Y CA -0.986 57.085 58.100 -0.048 0.000 1.171 208 Y CB 1.356 39.813 38.460 -0.005 0.000 1.326 208 Y HN -0.383 nan 8.280 nan 0.000 0.513 209 S N -1.985 113.751 115.700 0.060 0.000 2.819 209 S HA 0.402 4.862 4.470 -0.017 0.000 0.299 209 S C -1.749 172.797 174.600 -0.091 0.000 1.192 209 S CA -1.054 57.026 58.200 -0.201 0.000 0.847 209 S CB 0.639 63.480 63.200 -0.598 0.000 1.224 209 S HN 0.613 nan 8.310 nan 0.000 0.537 210 Y N 0.919 121.235 120.300 0.026 0.000 3.491 210 Y HA -0.182 4.357 4.550 -0.018 0.000 0.215 210 Y C 1.393 177.301 175.900 0.013 0.000 1.219 210 Y CA 1.324 59.434 58.100 0.016 0.000 1.485 210 Y CB -2.054 36.414 38.460 0.013 0.000 1.450 210 Y HN 1.374 nan 8.280 nan 0.000 0.603 211 G N -1.648 107.206 108.800 0.090 0.000 2.284 211 G HA2 -0.317 3.632 3.960 -0.017 0.000 0.230 211 G HA3 -0.317 3.632 3.960 -0.017 0.000 0.230 211 G C 0.977 175.895 174.900 0.031 0.000 1.021 211 G CA 0.204 45.337 45.100 0.054 0.000 0.619 211 G HN 0.381 nan 8.290 nan 0.000 0.510 212 E N 1.144 121.377 120.200 0.055 0.000 2.338 212 E HA -0.068 4.272 4.350 -0.017 0.000 0.197 212 E C 2.334 178.986 176.600 0.087 0.000 1.007 212 E CA 1.244 57.657 56.400 0.022 0.000 0.849 212 E CB -0.118 29.573 29.700 -0.014 0.000 0.774 212 E HN 0.862 nan 8.360 nan 0.000 0.506 213 E N 1.309 121.573 120.200 0.106 0.000 2.274 213 E HA -0.133 4.206 4.350 -0.017 0.000 0.194 213 E C 1.901 178.521 176.600 0.033 0.000 0.996 213 E CA 0.388 56.868 56.400 0.132 0.000 0.840 213 E CB -0.176 29.561 29.700 0.062 0.000 0.772 213 E HN 0.144 nan 8.360 nan 0.000 0.491 214 I N 2.214 122.729 120.570 -0.092 0.000 2.163 214 I HA -0.169 3.991 4.170 -0.017 0.000 0.243 214 I C 2.682 178.560 176.117 -0.399 0.000 1.085 214 I CA 1.629 62.717 61.300 -0.353 0.000 1.347 214 I CB -1.819 35.961 38.000 -0.366 0.000 1.044 214 I HN 0.258 nan 8.210 nan 0.000 0.408 215 G N -0.064 108.657 108.800 -0.131 0.000 2.446 215 G HA2 -0.308 3.642 3.960 -0.017 0.000 0.217 215 G HA3 -0.308 3.642 3.960 -0.017 0.000 0.217 215 G C 1.617 176.571 174.900 0.089 0.000 1.168 215 G CA 0.818 45.925 45.100 0.011 0.000 0.771 215 G HN 0.474 nan 8.290 nan 0.000 0.551 216 Q N -0.218 119.663 119.800 0.136 0.000 2.084 216 Q HA -0.040 4.290 4.340 -0.017 0.000 0.202 216 Q C 2.590 178.676 176.000 0.144 0.000 0.978 216 Q CA 1.021 56.950 55.803 0.210 0.000 0.844 216 Q CB -0.193 28.778 28.738 0.388 0.000 0.898 216 Q HN 0.571 nan 8.270 nan 0.000 0.426 217 I N 0.174 120.852 120.570 0.180 0.000 2.179 217 I HA -0.270 3.890 4.170 -0.017 0.000 0.242 217 I C 1.900 178.215 176.117 0.331 0.000 1.088 217 I CA 0.905 62.331 61.300 0.209 0.000 1.357 217 I CB -0.301 37.855 38.000 0.260 0.000 1.051 217 I HN 0.219 nan 8.210 nan 0.000 0.409 218 F N 1.484 121.539 119.950 0.174 0.000 2.134 218 F HA -0.187 4.331 4.527 -0.016 0.000 0.299 218 F C 2.461 178.311 175.800 0.085 0.000 1.097 218 F CA 1.237 59.327 58.000 0.150 0.000 1.264 218 F CB -1.054 38.004 39.000 0.097 0.000 1.001 218 F HN 0.010 nan 8.300 nan 0.000 0.479 219 K N -0.976 119.561 120.400 0.229 0.000 2.057 219 K HA -0.216 4.093 4.320 -0.017 0.000 0.207 219 K C 2.190 178.765 176.600 -0.043 0.000 1.049 219 K CA 1.353 57.690 56.287 0.084 0.000 0.931 219 K CB -0.540 31.999 32.500 0.065 0.000 0.714 219 K HN 0.306 nan 8.250 nan 0.000 0.440 220 H N -0.111 118.790 119.070 -0.282 0.000 2.387 220 H HA -0.111 4.436 4.556 -0.015 0.000 0.299 220 H C 0.821 175.809 175.328 -0.567 0.000 1.090 220 H CA 1.434 57.108 56.048 -0.623 0.000 1.332 220 H CB 0.117 29.044 29.762 -1.391 0.000 1.386 220 H HN 0.107 nan 8.280 nan 0.000 0.516 221 F N 1.063 120.963 119.950 -0.083 0.000 2.664 221 F HA 0.159 4.676 4.527 -0.018 0.000 0.301 221 F C 0.552 176.305 175.800 -0.077 0.000 1.126 221 F CA 0.081 58.039 58.000 -0.071 0.000 1.373 221 F CB 0.013 39.042 39.000 0.049 0.000 1.042 221 F HN 0.100 nan 8.300 nan 0.000 0.535 222 E N 0.168 120.376 120.200 0.013 0.000 2.297 222 E HA -0.246 4.093 4.350 -0.017 0.000 0.228 222 E C 0.688 177.297 176.600 0.016 0.000 1.213 222 E CA 0.133 56.533 56.400 -0.001 0.000 0.712 222 E CB -1.691 27.995 29.700 -0.024 0.000 1.202 222 E HN 0.509 nan 8.360 nan 0.000 0.376 223 L N -1.090 120.154 121.223 0.035 0.000 2.640 223 L HA 0.287 4.617 4.340 -0.017 0.000 0.230 223 L C 1.079 177.907 176.870 -0.071 0.000 1.123 223 L CA 0.294 55.095 54.840 -0.066 0.000 0.900 223 L CB 0.134 42.072 42.059 -0.201 0.000 1.146 223 L HN 0.180 nan 8.230 nan 0.000 0.484 224 M N 0.000 119.611 119.600 0.018 0.000 2.572 224 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 224 M CA 0.000 55.321 55.300 0.035 0.000 0.988 224 M CB 0.000 32.669 32.600 0.114 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411