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 3ff0_1_B DATA FIRST_RESID 9 DATA SEQUENCE GFEDAVELRR KNRETVVKYX NTKGQDRLRR HELFVEDGCG GLWTTDTGSP DATA SEQUENCE IVIRGKDKLA EHAVWSLKCF PDWEWYNIKV FETDDPNHFW VECDGHGKIL DATA SEQUENCE FPGYPEGYYE NHFLHSFELD DGKIKRNREF XNVFQQLRAL SIPVPQIKRE DATA SEQUENCE GIPT 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.840 174.900 -0.100 0.000 0.946 9 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 10 F N 0.271 120.221 119.950 0.001 0.000 2.365 10 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 10 F C 2.694 178.495 175.800 0.002 0.000 1.090 10 F CA 1.506 59.507 58.000 0.000 0.000 1.408 10 F CB 0.187 39.187 39.000 -0.001 0.000 1.060 10 F HN 0.482 nan 8.300 nan 0.000 0.534 11 E N -0.167 120.126 120.200 0.156 0.000 2.153 11 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 11 E C 1.862 178.500 176.600 0.063 0.000 0.988 11 E CA 1.451 57.907 56.400 0.093 0.000 0.811 11 E CB -0.373 29.363 29.700 0.062 0.000 0.746 11 E HN 0.459 nan 8.360 nan 0.000 0.466 12 D N -0.342 120.081 120.400 0.039 0.000 2.123 12 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 12 D C 2.088 178.404 176.300 0.027 0.000 0.976 12 D CA 1.238 55.248 54.000 0.018 0.000 0.831 12 D CB -0.485 40.309 40.800 -0.010 0.000 0.974 12 D HN 0.395 nan 8.370 nan 0.000 0.469 13 A N 1.162 124.002 122.820 0.032 0.000 1.883 13 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 13 A C 2.590 180.228 177.584 0.090 0.000 1.186 13 A CA 1.419 53.492 52.037 0.061 0.000 0.624 13 A CB -0.892 18.168 19.000 0.100 0.000 0.822 13 A HN 0.133 nan 8.150 nan 0.000 0.444 14 V N 0.016 119.996 119.914 0.110 0.000 2.343 14 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 14 V C 3.112 179.244 176.094 0.064 0.000 1.051 14 V CA 2.751 65.104 62.300 0.088 0.000 1.036 14 V CB -1.383 30.488 31.823 0.081 0.000 0.654 14 V HN 0.807 nan 8.190 nan 0.000 0.451 15 E N -0.151 120.080 120.200 0.051 0.000 2.072 15 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 15 E C 2.051 178.673 176.600 0.038 0.000 0.985 15 E CA 1.511 57.932 56.400 0.036 0.000 0.801 15 E CB -0.609 29.106 29.700 0.025 0.000 0.750 15 E HN 0.445 nan 8.360 nan 0.000 0.452 16 L N 0.571 121.820 121.223 0.044 0.000 2.017 16 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 16 L C 2.571 179.493 176.870 0.087 0.000 1.073 16 L CA 2.601 57.471 54.840 0.049 0.000 0.745 16 L CB -0.540 41.545 42.059 0.044 0.000 0.894 16 L HN 0.358 nan 8.230 nan 0.000 0.432 17 R N -0.637 119.932 120.500 0.115 0.000 2.091 17 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 17 R C 2.592 179.013 176.300 0.203 0.000 1.136 17 R CA 1.809 58.029 56.100 0.201 0.000 0.959 17 R CB -0.312 30.067 30.300 0.132 0.000 0.856 17 R HN 0.415 nan 8.270 nan 0.000 0.437 18 R N 0.764 121.324 120.500 0.100 0.000 2.075 18 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 18 R C 2.217 178.516 176.300 -0.002 0.000 1.126 18 R CA 1.971 58.102 56.100 0.051 0.000 0.963 18 R CB -0.197 30.121 30.300 0.030 0.000 0.858 18 R HN 0.126 nan 8.270 nan 0.000 0.435 19 K N 0.149 120.545 120.400 -0.007 0.000 2.026 19 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 19 K C 1.744 178.279 176.600 -0.109 0.000 1.048 19 K CA 1.790 58.048 56.287 -0.048 0.000 0.929 19 K CB -0.072 32.411 32.500 -0.028 0.000 0.713 19 K HN 0.188 nan 8.250 nan 0.000 0.439 20 N N 0.968 119.612 118.700 -0.094 0.000 2.120 20 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 20 N C 1.791 176.946 175.510 -0.591 0.000 1.024 20 N CA 1.058 53.960 53.050 -0.248 0.000 0.852 20 N CB -0.301 38.160 38.487 -0.043 0.000 1.003 20 N HN 0.267 nan 8.380 nan 0.000 0.424 21 R N 1.260 121.471 120.500 -0.482 0.000 2.091 21 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 21 R C 1.961 178.024 176.300 -0.396 0.000 1.136 21 R CA 1.414 57.181 56.100 -0.554 0.000 0.959 21 R CB -0.116 30.146 30.300 -0.063 0.000 0.856 21 R HN 0.344 nan 8.270 nan 0.000 0.437 22 E N -0.692 119.359 120.200 -0.249 0.000 2.058 22 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 22 E C 1.432 177.890 176.600 -0.238 0.000 0.997 22 E CA 1.981 58.265 56.400 -0.193 0.000 0.801 22 E CB 0.022 29.647 29.700 -0.125 0.000 0.746 22 E HN 0.328 nan 8.360 nan 0.000 0.450 23 T N 0.332 114.712 114.554 -0.289 0.000 2.777 23 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 23 T C 1.925 176.380 174.700 -0.409 0.000 1.040 23 T CA 1.196 63.119 62.100 -0.295 0.000 1.141 23 T CB -0.176 68.517 68.868 -0.293 0.000 0.868 23 T HN 0.028 nan 8.240 nan 0.000 0.444 24 V N 1.294 120.813 119.914 -0.658 0.000 2.287 24 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 24 V C 2.664 178.420 176.094 -0.563 0.000 1.053 24 V CA 1.444 63.175 62.300 -0.948 0.000 1.027 24 V CB -0.734 30.365 31.823 -1.207 0.000 0.646 24 V HN 0.314 nan 8.190 nan 0.000 0.447 25 V N -0.465 119.219 119.914 -0.384 0.000 2.295 25 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 25 V C 2.421 178.436 176.094 -0.132 0.000 1.049 25 V CA 2.356 64.526 62.300 -0.217 0.000 1.024 25 V CB -0.668 31.055 31.823 -0.166 0.000 0.648 25 V HN 0.513 nan 8.190 nan 0.000 0.447 26 K N -1.031 119.292 120.400 -0.128 0.000 2.044 26 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 26 K C 1.248 177.838 176.600 -0.015 0.000 1.049 26 K CA 1.309 57.556 56.287 -0.066 0.000 0.927 26 K CB -0.258 32.199 32.500 -0.072 0.000 0.713 26 K HN 0.465 nan 8.250 nan 0.000 0.443 30 T N 2.996 117.591 114.554 0.068 0.000 2.779 30 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 30 T C 0.337 175.082 174.700 0.074 0.000 0.938 30 T CA 0.303 62.422 62.100 0.031 0.000 1.119 30 T CB 0.640 69.480 68.868 -0.046 0.000 0.891 30 T HN 0.192 nan 8.240 nan 0.000 0.526 31 K N 1.525 121.955 120.400 0.051 0.000 2.522 31 K HA 0.749 5.069 4.320 -0.000 0.000 0.275 31 K C 0.470 177.094 176.600 0.040 0.000 1.006 31 K CA -0.885 55.432 56.287 0.049 0.000 0.890 31 K CB 1.123 33.644 32.500 0.035 0.000 1.475 31 K HN 0.660 nan 8.250 nan 0.000 0.441 32 G N 0.948 109.774 108.800 0.043 0.000 2.566 32 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 32 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 32 G C 0.508 175.432 174.900 0.040 0.000 1.225 32 G CA 0.479 45.602 45.100 0.037 0.000 0.966 32 G HN 0.612 nan 8.290 nan 0.000 0.560 33 Q N 0.376 120.196 119.800 0.033 0.000 2.291 33 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 33 Q C 2.121 178.144 176.000 0.038 0.000 0.976 33 Q CA 1.750 57.574 55.803 0.035 0.000 0.875 33 Q CB -0.299 28.456 28.738 0.028 0.000 0.927 33 Q HN 0.648 nan 8.270 nan 0.000 0.450 34 D N 0.443 120.862 120.400 0.032 0.000 2.309 34 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 34 D C 1.698 178.018 176.300 0.034 0.000 0.968 34 D CA 0.553 54.569 54.000 0.026 0.000 0.882 34 D CB -0.075 40.735 40.800 0.016 0.000 0.918 34 D HN 0.227 nan 8.370 nan 0.000 0.503 35 R N 0.044 120.573 120.500 0.049 0.000 2.159 35 R HA -0.030 4.310 4.340 -0.000 0.000 0.237 35 R C 2.285 178.647 176.300 0.104 0.000 1.131 35 R CA 0.476 56.617 56.100 0.069 0.000 0.982 35 R CB -0.221 30.127 30.300 0.080 0.000 0.868 35 R HN 0.243 nan 8.270 nan 0.000 0.453 36 L N -0.006 121.277 121.223 0.100 0.000 2.191 36 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 36 L C 1.733 178.725 176.870 0.203 0.000 1.103 36 L CA 1.357 56.282 54.840 0.141 0.000 0.769 36 L CB -0.149 41.972 42.059 0.103 0.000 0.908 36 L HN 0.143 nan 8.230 nan 0.000 0.438 37 R N -1.136 119.411 120.500 0.080 0.000 2.432 37 R HA 0.093 4.433 4.340 -0.000 0.000 0.260 37 R C 1.895 178.073 176.300 -0.203 0.000 0.935 37 R CA -0.210 55.825 56.100 -0.109 0.000 1.080 37 R CB 0.193 30.449 30.300 -0.072 0.000 1.155 37 R HN 0.159 nan 8.270 nan 0.000 0.531 38 R N 0.931 121.425 120.500 -0.010 0.000 2.152 38 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 38 R C 1.732 178.154 176.300 0.203 0.000 1.117 38 R CA 1.807 57.943 56.100 0.060 0.000 0.981 38 R CB -0.111 30.223 30.300 0.055 0.000 0.870 38 R HN 0.467 nan 8.270 nan 0.000 0.451 39 H N -1.074 118.120 119.070 0.206 0.000 2.489 39 H HA -0.032 4.524 4.556 0.000 0.000 0.295 39 H C 1.143 176.646 175.328 0.292 0.000 1.082 39 H CA 1.445 57.604 56.048 0.185 0.000 1.295 39 H CB -0.243 29.527 29.762 0.013 0.000 1.380 39 H HN 0.380 nan 8.280 nan 0.000 0.548 40 E N 0.764 120.809 120.200 -0.258 0.000 2.338 40 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 40 E C 1.552 178.201 176.600 0.082 0.000 1.007 40 E CA 0.728 57.077 56.400 -0.084 0.000 0.849 40 E CB 0.008 29.601 29.700 -0.179 0.000 0.774 40 E HN 0.599 nan 8.360 nan 0.000 0.506 41 L N 0.235 121.559 121.223 0.169 0.000 2.552 41 L HA 0.024 4.364 4.340 -0.000 0.000 0.227 41 L C 0.319 177.198 176.870 0.015 0.000 1.146 41 L CA 0.126 55.014 54.840 0.080 0.000 0.858 41 L CB -0.040 42.049 42.059 0.051 0.000 0.969 41 L HN -0.010 nan 8.230 nan 0.000 0.451 42 F N -0.878 119.118 119.950 0.077 0.000 2.440 42 F HA 0.358 4.885 4.527 -0.000 0.000 0.328 42 F C 0.615 176.449 175.800 0.058 0.000 1.070 42 F CA -1.323 56.723 58.000 0.077 0.000 1.011 42 F CB 0.984 40.052 39.000 0.113 0.000 1.226 42 F HN -0.350 nan 8.300 nan 0.000 0.491 43 V N -0.294 119.757 119.914 0.229 0.000 3.096 43 V HA 0.188 4.308 4.120 -0.000 0.000 0.306 43 V C 1.078 177.277 176.094 0.176 0.000 1.088 43 V CA -0.584 61.809 62.300 0.155 0.000 1.129 43 V CB 0.794 32.674 31.823 0.095 0.000 1.014 43 V HN 0.859 nan 8.190 nan 0.000 0.486 44 E N 1.716 121.985 120.200 0.116 0.000 2.118 44 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 44 E C 1.497 178.142 176.600 0.075 0.000 0.992 44 E CA 1.838 58.294 56.400 0.092 0.000 0.804 44 E CB -0.239 29.499 29.700 0.065 0.000 0.741 44 E HN 1.027 nan 8.360 nan 0.000 0.458 45 D N -0.932 119.514 120.400 0.076 0.000 2.319 45 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 45 D C 0.726 177.080 176.300 0.089 0.000 1.094 45 D CA 0.209 54.247 54.000 0.063 0.000 0.856 45 D CB -0.592 40.238 40.800 0.050 0.000 0.915 45 D HN 0.109 nan 8.370 nan 0.000 0.517 46 G N -0.204 108.683 108.800 0.145 0.000 2.594 46 G HA2 0.320 4.280 3.960 -0.000 0.000 0.243 46 G HA3 0.320 4.280 3.960 -0.000 0.000 0.243 46 G C -0.502 174.474 174.900 0.127 0.000 1.229 46 G CA -0.193 45.057 45.100 0.251 0.000 0.843 46 G HN 0.365 nan 8.290 nan 0.000 0.578 47 C N -0.184 119.224 119.300 0.180 0.000 2.802 47 C HA 0.971 5.431 4.460 -0.000 0.000 0.307 47 C C 0.727 175.803 174.990 0.143 0.000 1.222 47 C CA 0.291 59.368 59.018 0.099 0.000 1.580 47 C CB 1.466 29.281 27.740 0.125 0.000 2.119 47 C HN 1.128 nan 8.230 nan 0.000 0.479 48 G N 0.162 109.010 108.800 0.081 0.000 2.788 48 G HA2 0.884 4.844 3.960 -0.000 0.000 0.293 48 G HA3 0.884 4.844 3.960 -0.000 0.000 0.293 48 G C -0.551 174.471 174.900 0.203 0.000 1.392 48 G CA 0.176 45.356 45.100 0.133 0.000 0.810 48 G HN 1.635 nan 8.290 nan 0.000 0.508 49 G N -1.831 107.117 108.800 0.246 0.000 2.340 49 G HA2 0.485 4.445 3.960 -0.000 0.000 0.282 49 G HA3 0.485 4.445 3.960 -0.000 0.000 0.282 49 G C -2.095 173.002 174.900 0.329 0.000 1.312 49 G CA -0.104 45.117 45.100 0.202 0.000 0.942 49 G HN 1.624 nan 8.290 nan 0.000 0.495 50 L N 0.390 121.693 121.223 0.134 0.000 2.305 50 L HA 0.736 5.076 4.340 -0.000 0.000 0.284 50 L C 0.157 177.006 176.870 -0.034 0.000 1.013 50 L CA -0.808 54.099 54.840 0.112 0.000 0.819 50 L CB 1.089 43.195 42.059 0.077 0.000 1.227 50 L HN 0.723 nan 8.230 nan 0.000 0.417 51 W N 3.298 124.381 121.300 -0.362 0.000 3.220 51 W HA 0.153 4.813 4.660 -0.000 0.000 0.328 51 W C 0.058 176.457 176.519 -0.199 0.000 1.205 51 W CA 0.166 57.274 57.345 -0.395 0.000 1.773 51 W CB 0.597 29.563 29.460 -0.823 0.000 1.086 51 W HN 0.591 nan 8.180 nan 0.000 0.622 52 T N -0.806 113.766 114.554 0.031 0.000 3.060 52 T HA 0.386 4.736 4.350 -0.000 0.000 0.367 52 T C -0.056 174.686 174.700 0.069 0.000 1.229 52 T CA -0.297 61.865 62.100 0.103 0.000 1.104 52 T CB 1.306 70.279 68.868 0.175 0.000 1.083 52 T HN -0.085 nan 8.240 nan 0.000 0.524 53 T N -0.801 113.773 114.554 0.032 0.000 2.916 53 T HA 0.456 4.806 4.350 -0.000 0.000 0.292 53 T C 0.788 175.513 174.700 0.042 0.000 1.064 53 T CA -0.551 61.563 62.100 0.024 0.000 1.011 53 T CB 1.756 70.598 68.868 -0.044 0.000 1.152 53 T HN 0.321 nan 8.240 nan 0.000 0.510 54 D N 0.422 120.850 120.400 0.047 0.000 2.218 54 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 54 D C 1.812 178.130 176.300 0.031 0.000 0.976 54 D CA 1.872 55.904 54.000 0.053 0.000 0.853 54 D CB -0.964 39.868 40.800 0.054 0.000 0.939 54 D HN 0.736 nan 8.370 nan 0.000 0.481 55 T N -4.545 110.012 114.554 0.005 0.000 3.054 55 T HA 0.336 4.686 4.350 -0.000 0.000 0.259 55 T C 1.926 176.619 174.700 -0.010 0.000 1.092 55 T CA 0.696 62.791 62.100 -0.008 0.000 1.121 55 T CB -0.139 68.709 68.868 -0.034 0.000 0.912 55 T HN 0.430 nan 8.240 nan 0.000 0.489 56 G N 0.762 109.554 108.800 -0.012 0.000 2.179 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 56 G C 0.206 175.071 174.900 -0.057 0.000 0.977 56 G CA 0.310 45.402 45.100 -0.013 0.000 0.641 56 G HN 1.008 nan 8.290 nan 0.000 0.533 57 S N 2.106 117.747 115.700 -0.098 0.000 2.451 57 S HA 0.713 5.183 4.470 -0.000 0.000 0.301 57 S C -2.037 172.395 174.600 -0.281 0.000 1.116 57 S CA -1.009 57.092 58.200 -0.164 0.000 1.093 57 S CB 1.951 65.074 63.200 -0.129 0.000 1.017 57 S HN 0.270 nan 8.310 nan 0.000 0.482 58 P HA 0.258 nan 4.420 nan 0.000 0.272 58 P C -0.758 176.189 177.300 -0.588 0.000 1.223 58 P CA -0.357 62.267 63.100 -0.792 0.000 0.784 58 P CB 0.470 31.098 31.700 -1.788 0.000 0.923 59 I N 1.942 122.213 120.570 -0.497 0.000 2.291 59 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 59 I C 0.064 175.949 176.117 -0.387 0.000 1.064 59 I CA -0.583 60.513 61.300 -0.339 0.000 1.269 59 I CB 0.817 38.687 38.000 -0.217 0.000 1.418 59 I HN -0.016 nan 8.210 nan 0.000 0.485 60 V N 7.643 127.356 119.914 -0.335 0.000 2.370 60 V HA 0.350 4.470 4.120 -0.000 0.000 0.283 60 V C 0.207 176.210 176.094 -0.152 0.000 1.023 60 V CA -0.574 61.590 62.300 -0.225 0.000 0.857 60 V CB 1.591 33.306 31.823 -0.180 0.000 0.985 60 V HN 0.399 nan 8.190 nan 0.000 0.443 61 I N 5.459 125.954 120.570 -0.124 0.000 2.306 61 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 61 I C 0.256 176.321 176.117 -0.086 0.000 1.036 61 I CA -0.156 61.053 61.300 -0.152 0.000 1.221 61 I CB 0.850 38.691 38.000 -0.265 0.000 1.385 61 I HN 0.613 nan 8.210 nan 0.000 0.472 62 R N 4.603 125.063 120.500 -0.067 0.000 2.295 62 R HA 0.635 4.975 4.340 -0.000 0.000 0.324 62 R C -0.073 176.200 176.300 -0.045 0.000 0.968 62 R CA -0.139 55.940 56.100 -0.035 0.000 0.837 62 R CB 1.373 31.665 30.300 -0.014 0.000 1.133 62 R HN 0.891 nan 8.270 nan 0.000 0.450 63 G N 2.702 111.478 108.800 -0.039 0.000 2.697 63 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 63 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 63 G C -0.017 174.842 174.900 -0.068 0.000 1.179 63 G CA -0.237 44.844 45.100 -0.032 0.000 0.765 63 G HN 0.704 nan 8.290 nan 0.000 0.649 64 K N -0.219 120.160 120.400 -0.034 0.000 2.097 64 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 64 K C 1.933 178.462 176.600 -0.118 0.000 1.049 64 K CA 1.919 58.184 56.287 -0.037 0.000 0.933 64 K CB -0.072 32.476 32.500 0.081 0.000 0.717 64 K HN 0.557 nan 8.250 nan 0.000 0.442 65 D N 0.438 120.781 120.400 -0.095 0.000 2.117 65 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 65 D C 1.731 177.961 176.300 -0.117 0.000 0.982 65 D CA 0.979 54.905 54.000 -0.123 0.000 0.828 65 D CB 0.120 40.877 40.800 -0.072 0.000 0.967 65 D HN 0.117 nan 8.370 nan 0.000 0.464 66 K N 0.695 121.042 120.400 -0.088 0.000 2.097 66 K HA -0.026 4.293 4.320 -0.000 0.000 0.205 66 K C 2.440 179.006 176.600 -0.056 0.000 1.050 66 K CA 0.187 56.433 56.287 -0.068 0.000 0.938 66 K CB -0.420 32.039 32.500 -0.069 0.000 0.718 66 K HN 0.243 nan 8.250 nan 0.000 0.442 67 L N 0.630 121.789 121.223 -0.106 0.000 2.046 67 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 67 L C 2.589 179.450 176.870 -0.016 0.000 1.077 67 L CA 1.286 56.072 54.840 -0.089 0.000 0.747 67 L CB -0.638 41.268 42.059 -0.256 0.000 0.896 67 L HN 0.103 nan 8.230 nan 0.000 0.432 68 A N -0.274 122.432 122.820 -0.191 0.000 1.908 68 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 68 A C 2.276 179.827 177.584 -0.054 0.000 1.181 68 A CA 2.023 53.893 52.037 -0.278 0.000 0.627 68 A CB -0.547 17.994 19.000 -0.765 0.000 0.818 68 A HN 0.507 nan 8.150 nan 0.000 0.445 69 E N -1.178 119.000 120.200 -0.036 0.000 2.047 69 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 69 E C 2.019 178.680 176.600 0.101 0.000 0.987 69 E CA 1.080 57.493 56.400 0.022 0.000 0.799 69 E CB -0.399 29.302 29.700 0.002 0.000 0.752 69 E HN 0.795 nan 8.360 nan 0.000 0.449 70 H N -0.096 118.995 119.070 0.036 0.000 2.422 70 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 70 H C 1.803 177.267 175.328 0.227 0.000 1.098 70 H CA 1.465 57.582 56.048 0.114 0.000 1.315 70 H CB 0.090 29.887 29.762 0.058 0.000 1.382 70 H HN 0.306 nan 8.280 nan 0.000 0.523 71 A N 0.434 123.365 122.820 0.185 0.000 1.940 71 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 71 A C 2.815 180.452 177.584 0.089 0.000 1.176 71 A CA 1.544 53.670 52.037 0.149 0.000 0.631 71 A CB -0.819 18.287 19.000 0.176 0.000 0.814 71 A HN 0.300 nan 8.150 nan 0.000 0.446 72 V N -2.135 117.830 119.914 0.086 0.000 2.295 72 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 72 V C 2.191 178.318 176.094 0.056 0.000 1.049 72 V CA 1.893 64.232 62.300 0.064 0.000 1.024 72 V CB -1.038 30.822 31.823 0.062 0.000 0.648 72 V HN 0.889 nan 8.190 nan 0.000 0.447 73 W N 0.727 121.955 121.300 -0.121 0.000 2.363 73 W HA -0.227 4.433 4.660 -0.000 0.000 0.296 73 W C 2.886 179.315 176.519 -0.149 0.000 1.212 73 W CA 1.888 59.137 57.345 -0.160 0.000 1.260 73 W CB -0.288 29.039 29.460 -0.222 0.000 1.131 73 W HN 0.183 nan 8.180 nan 0.000 0.530 74 S N 0.197 115.860 115.700 -0.060 0.000 2.368 74 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 74 S C 1.979 176.537 174.600 -0.070 0.000 1.030 74 S CA 1.700 59.858 58.200 -0.070 0.000 0.999 74 S CB -0.597 62.651 63.200 0.081 0.000 0.844 74 S HN 0.351 nan 8.310 nan 0.000 0.459 75 L N 1.147 122.345 121.223 -0.041 0.000 2.201 75 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 75 L C 2.628 179.444 176.870 -0.088 0.000 1.105 75 L CA 1.393 56.220 54.840 -0.022 0.000 0.775 75 L CB -0.325 41.740 42.059 0.009 0.000 0.913 75 L HN 0.368 nan 8.230 nan 0.000 0.440 76 K N -0.652 119.638 120.400 -0.184 0.000 2.031 76 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 76 K C 2.072 178.468 176.600 -0.340 0.000 1.049 76 K CA 1.673 57.823 56.287 -0.229 0.000 0.939 76 K CB -0.070 32.286 32.500 -0.240 0.000 0.717 76 K HN 0.328 nan 8.250 nan 0.000 0.438 77 C N 0.068 119.000 119.300 -0.612 0.000 2.485 77 C HA 0.171 4.631 4.460 -0.000 0.000 0.277 77 C C 0.413 174.929 174.990 -0.789 0.000 1.376 77 C CA -0.314 58.231 59.018 -0.787 0.000 1.759 77 C CB -0.583 26.345 27.740 -1.354 0.000 1.970 77 C HN 0.311 nan 8.230 nan 0.000 0.509 78 F N 1.111 120.927 119.950 -0.223 0.000 2.622 78 F HA 0.306 4.833 4.527 -0.000 0.000 0.338 78 F C -1.545 174.251 175.800 -0.006 0.000 1.334 78 F CA -2.002 55.951 58.000 -0.078 0.000 1.179 78 F CB 0.181 39.081 39.000 -0.167 0.000 1.471 78 F HN 0.014 nan 8.300 nan 0.000 0.576 79 P HA -0.117 nan 4.420 nan 0.000 0.223 79 P C 0.447 177.808 177.300 0.101 0.000 1.151 79 P CA 1.394 64.534 63.100 0.066 0.000 0.787 79 P CB 0.280 31.989 31.700 0.016 0.000 0.788 80 D N -3.338 117.148 120.400 0.143 0.000 2.571 80 D HA -0.040 4.600 4.640 -0.000 0.000 0.239 80 D C 0.033 176.400 176.300 0.111 0.000 1.267 80 D CA -0.875 53.185 54.000 0.100 0.000 0.823 80 D CB -1.105 39.731 40.800 0.060 0.000 1.056 80 D HN 0.170 nan 8.370 nan 0.000 0.494 81 W N 2.936 124.209 121.300 -0.044 0.000 2.295 81 W HA 0.134 4.794 4.660 -0.000 0.000 0.335 81 W C -0.309 176.090 176.519 -0.200 0.000 1.351 81 W CA 0.411 57.669 57.345 -0.144 0.000 1.273 81 W CB 0.652 29.960 29.460 -0.254 0.000 1.214 81 W HN 0.141 nan 8.180 nan 0.000 0.563 82 E N 5.441 125.189 120.200 -0.753 0.000 2.293 82 E HA 0.337 4.687 4.350 -0.000 0.000 0.270 82 E C -1.677 174.459 176.600 -0.773 0.000 0.879 82 E CA -0.912 55.160 56.400 -0.547 0.000 0.756 82 E CB 0.876 30.481 29.700 -0.159 0.000 1.208 82 E HN 0.354 nan 8.360 nan 0.000 0.428 83 W N 2.583 123.759 121.300 -0.207 0.000 2.251 83 W HA 0.414 5.074 4.660 -0.000 0.000 0.329 83 W C -0.332 176.204 176.519 0.029 0.000 1.234 83 W CA -0.284 56.990 57.345 -0.118 0.000 1.228 83 W CB 0.573 30.007 29.460 -0.043 0.000 1.135 83 W HN 0.567 nan 8.180 nan 0.000 0.576 84 Y N -1.096 119.240 120.300 0.060 0.000 2.670 84 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 84 Y C -0.175 175.747 175.900 0.036 0.000 1.185 84 Y CA -2.548 55.551 58.100 -0.001 0.000 1.053 84 Y CB 0.448 38.843 38.460 -0.109 0.000 1.298 84 Y HN 0.551 nan 8.280 nan 0.000 0.459 85 N N 0.562 119.298 118.700 0.060 0.000 2.725 85 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 85 N C -1.237 174.272 175.510 -0.001 0.000 1.031 85 N CA 1.188 54.239 53.050 0.002 0.000 0.720 85 N CB -1.154 37.291 38.487 -0.070 0.000 0.930 85 N HN 0.776 nan 8.380 nan 0.000 0.543 86 I N 0.454 121.036 120.570 0.021 0.000 2.352 86 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 86 I C 0.595 176.703 176.117 -0.014 0.000 1.036 86 I CA 0.099 61.404 61.300 0.009 0.000 1.336 86 I CB 0.652 38.656 38.000 0.006 0.000 1.407 86 I HN -0.119 nan 8.210 nan 0.000 0.497 87 K N 5.905 126.300 120.400 -0.008 0.000 2.483 87 K HA 0.515 4.835 4.320 -0.000 0.000 0.256 87 K C -1.213 175.280 176.600 -0.177 0.000 0.961 87 K CA -0.587 55.628 56.287 -0.119 0.000 0.873 87 K CB 2.196 34.664 32.500 -0.054 0.000 1.107 87 K HN 0.278 nan 8.250 nan 0.000 0.432 88 V N 4.442 124.204 119.914 -0.252 0.000 2.383 88 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 88 V C -0.705 175.234 176.094 -0.259 0.000 1.036 88 V CA -0.579 61.657 62.300 -0.107 0.000 0.889 88 V CB 0.213 32.007 31.823 -0.049 0.000 0.985 88 V HN 0.529 nan 8.190 nan 0.000 0.459 89 F N 2.709 122.786 119.950 0.212 0.000 2.375 89 F HA 0.446 4.973 4.527 0.000 0.000 0.361 89 F C 0.819 176.693 175.800 0.124 0.000 1.117 89 F CA -0.667 57.433 58.000 0.166 0.000 1.037 89 F CB 0.975 40.081 39.000 0.176 0.000 1.192 89 F HN 0.492 nan 8.300 nan 0.000 0.452 90 E N 1.219 121.482 120.200 0.105 0.000 2.422 90 E HA 0.288 4.637 4.350 -0.000 0.000 0.260 90 E C 0.287 176.799 176.600 -0.147 0.000 1.108 90 E CA -0.002 56.219 56.400 -0.297 0.000 0.943 90 E CB 0.764 30.365 29.700 -0.165 0.000 0.961 90 E HN 0.651 nan 8.360 nan 0.000 0.443 91 T N -2.342 112.042 114.554 -0.283 0.000 2.858 91 T HA 0.106 4.456 4.350 -0.000 0.000 0.285 91 T C 0.787 175.433 174.700 -0.091 0.000 1.052 91 T CA -0.634 61.409 62.100 -0.095 0.000 1.009 91 T CB 1.134 69.985 68.868 -0.028 0.000 1.241 91 T HN 0.527 nan 8.240 nan 0.000 0.542 92 D N -0.275 120.103 120.400 -0.037 0.000 2.221 92 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 92 D C 0.261 176.557 176.300 -0.007 0.000 0.982 92 D CA 0.666 54.661 54.000 -0.008 0.000 0.857 92 D CB -0.308 40.494 40.800 0.003 0.000 0.934 92 D HN 0.582 nan 8.370 nan 0.000 0.475 93 D N 1.178 121.564 120.400 -0.023 0.000 2.339 93 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 93 D C -1.762 174.516 176.300 -0.036 0.000 1.183 93 D CA -2.514 51.484 54.000 -0.004 0.000 0.859 93 D CB 1.825 42.646 40.800 0.035 0.000 1.067 93 D HN -0.154 nan 8.370 nan 0.000 0.484 94 P HA -0.070 nan 4.420 nan 0.000 0.223 94 P C 0.427 177.785 177.300 0.096 0.000 1.144 94 P CA 0.722 63.827 63.100 0.009 0.000 0.783 94 P CB 0.316 32.043 31.700 0.045 0.000 0.771 95 N N -2.311 116.443 118.700 0.090 0.000 2.280 95 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 95 N C -0.087 175.519 175.510 0.160 0.000 1.109 95 N CA 0.280 53.410 53.050 0.133 0.000 0.855 95 N CB -0.141 38.383 38.487 0.062 0.000 0.974 95 N HN 0.342 nan 8.380 nan 0.000 0.482 96 H N -0.854 118.231 119.070 0.024 0.000 2.529 96 H HA 0.389 4.945 4.556 -0.000 0.000 0.348 96 H C -1.237 174.002 175.328 -0.149 0.000 1.079 96 H CA -0.554 55.485 56.048 -0.014 0.000 1.198 96 H CB 0.792 30.512 29.762 -0.070 0.000 1.521 96 H HN -0.235 nan 8.280 nan 0.000 0.514 97 F N 2.953 122.968 119.950 0.108 0.000 2.588 97 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 97 F C -1.150 174.680 175.800 0.051 0.000 1.069 97 F CA -0.718 57.363 58.000 0.134 0.000 0.931 97 F CB 1.389 40.405 39.000 0.027 0.000 1.260 97 F HN 0.489 nan 8.300 nan 0.000 0.465 98 W N 1.433 123.008 121.300 0.458 0.000 2.736 98 W HA 0.784 5.444 4.660 -0.000 0.000 0.335 98 W C -1.413 175.389 176.519 0.472 0.000 1.059 98 W CA -0.879 56.697 57.345 0.386 0.000 1.226 98 W CB 1.918 31.484 29.460 0.176 0.000 1.416 98 W HN 0.135 nan 8.180 nan 0.000 0.505 99 V N 2.114 122.415 119.914 0.645 0.000 2.531 99 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 99 V C -0.534 175.834 176.094 0.456 0.000 1.034 99 V CA -1.187 61.400 62.300 0.477 0.000 0.865 99 V CB 1.524 33.515 31.823 0.280 0.000 0.995 99 V HN 0.544 nan 8.190 nan 0.000 0.424 100 E N 3.778 124.229 120.200 0.418 0.000 2.175 100 E HA 0.700 5.050 4.350 -0.000 0.000 0.278 100 E C -0.668 176.015 176.600 0.139 0.000 0.969 100 E CA -0.352 56.216 56.400 0.280 0.000 0.796 100 E CB 1.578 31.496 29.700 0.362 0.000 1.104 100 E HN 0.991 nan 8.360 nan 0.000 0.395 101 C N 1.688 120.990 119.300 0.003 0.000 3.320 101 C HA 0.595 5.055 4.460 -0.000 0.000 0.335 101 C C -1.152 173.762 174.990 -0.127 0.000 1.430 101 C CA -0.981 58.018 59.018 -0.032 0.000 1.271 101 C CB 1.114 28.880 27.740 0.043 0.000 1.609 101 C HN 0.671 nan 8.230 nan 0.000 0.457 102 D N -0.140 120.140 120.400 -0.200 0.000 2.326 102 D HA 0.719 5.359 4.640 -0.000 0.000 0.251 102 D C -0.102 176.121 176.300 -0.128 0.000 1.023 102 D CA 0.325 54.168 54.000 -0.262 0.000 0.966 102 D CB 1.959 42.252 40.800 -0.845 0.000 1.156 102 D HN 1.185 nan 8.370 nan 0.000 0.494 103 G N -0.331 108.532 108.800 0.104 0.000 2.719 103 G HA2 0.625 4.585 3.960 -0.000 0.000 0.298 103 G HA3 0.625 4.585 3.960 -0.000 0.000 0.298 103 G C -1.554 173.020 174.900 -0.543 0.000 1.411 103 G CA -0.692 44.265 45.100 -0.238 0.000 0.991 103 G HN 0.711 nan 8.290 nan 0.000 0.509 104 H N -1.180 117.089 119.070 -1.335 0.000 3.042 104 H HA 0.827 5.383 4.556 -0.000 0.000 0.346 104 H C -0.129 174.639 175.328 -0.932 0.000 1.294 104 H CA -0.952 54.524 56.048 -0.953 0.000 1.141 104 H CB 2.140 31.757 29.762 -0.240 0.000 1.872 104 H HN 1.611 nan 8.280 nan 0.000 0.541 105 G N 0.797 109.338 108.800 -0.432 0.000 2.320 105 G HA2 0.160 4.120 3.960 -0.000 0.000 0.297 105 G HA3 0.160 4.120 3.960 -0.000 0.000 0.297 105 G C -1.719 173.127 174.900 -0.090 0.000 1.344 105 G CA -1.298 43.723 45.100 -0.133 0.000 0.851 105 G HN 0.629 nan 8.290 nan 0.000 0.567 106 K N -0.461 120.019 120.400 0.132 0.000 2.414 106 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 106 K C -0.257 176.433 176.600 0.151 0.000 0.993 106 K CA 0.118 56.497 56.287 0.154 0.000 0.964 106 K CB 1.498 34.077 32.500 0.131 0.000 0.925 106 K HN 0.442 nan 8.250 nan 0.000 0.487 107 I N 3.917 124.506 120.570 0.032 0.000 2.436 107 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 107 I C -1.299 174.684 176.117 -0.224 0.000 1.010 107 I CA -0.764 60.412 61.300 -0.208 0.000 1.098 107 I CB 0.730 38.530 38.000 -0.333 0.000 1.266 107 I HN 0.455 nan 8.210 nan 0.000 0.434 108 L N 8.451 129.511 121.223 -0.271 0.000 2.457 108 L HA 0.414 4.754 4.340 -0.000 0.000 0.252 108 L C -1.194 175.689 176.870 0.022 0.000 1.132 108 L CA -0.401 54.370 54.840 -0.115 0.000 0.938 108 L CB 0.431 42.418 42.059 -0.120 0.000 1.246 108 L HN 0.428 nan 8.230 nan 0.000 0.476 109 F N 2.318 122.164 119.950 -0.173 0.000 2.408 109 F HA 0.477 5.004 4.527 -0.000 0.000 0.344 109 F C -1.784 174.068 175.800 0.086 0.000 1.112 109 F CA -3.368 54.605 58.000 -0.045 0.000 1.096 109 F CB 1.006 40.035 39.000 0.050 0.000 1.129 109 F HN 0.170 nan 8.300 nan 0.000 0.486 110 P HA 0.221 nan 4.420 nan 0.000 0.264 110 P C 0.673 178.015 177.300 0.070 0.000 1.193 110 P CA 0.954 64.108 63.100 0.091 0.000 0.763 110 P CB 0.496 32.218 31.700 0.038 0.000 0.810 111 G N 1.074 109.847 108.800 -0.045 0.000 2.194 111 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 111 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 111 G C -0.387 174.216 174.900 -0.495 0.000 0.987 111 G CA -0.397 44.538 45.100 -0.273 0.000 0.635 111 G HN 0.466 nan 8.290 nan 0.000 0.520 112 Y N 0.473 120.801 120.300 0.046 0.000 2.570 112 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 112 Y C -2.073 173.830 175.900 0.005 0.000 1.014 112 Y CA -2.428 55.686 58.100 0.025 0.000 1.063 112 Y CB 1.314 39.789 38.460 0.025 0.000 1.272 112 Y HN -0.035 nan 8.280 nan 0.000 0.477 113 P HA 0.041 nan 4.420 nan 0.000 0.271 113 P C -0.535 176.806 177.300 0.067 0.000 1.216 113 P CA -0.456 62.694 63.100 0.084 0.000 0.776 113 P CB 0.591 32.332 31.700 0.069 0.000 0.881 114 E N 0.909 121.134 120.200 0.042 0.000 2.502 114 E HA 0.261 4.611 4.350 -0.000 0.000 0.261 114 E C 0.025 176.647 176.600 0.037 0.000 0.974 114 E CA 0.176 56.591 56.400 0.026 0.000 0.936 114 E CB 0.068 29.784 29.700 0.026 0.000 0.926 114 E HN 0.640 nan 8.360 nan 0.000 0.459 115 G N 2.675 111.493 108.800 0.031 0.000 2.766 115 G HA2 0.336 4.296 3.960 -0.000 0.000 0.288 115 G HA3 0.336 4.296 3.960 -0.000 0.000 0.288 115 G C -2.126 172.868 174.900 0.156 0.000 1.408 115 G CA -0.685 44.459 45.100 0.074 0.000 0.852 115 G HN 0.507 nan 8.290 nan 0.000 0.487 116 Y N 0.266 120.619 120.300 0.088 0.000 2.364 116 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 116 Y C -1.523 174.534 175.900 0.262 0.000 0.975 116 Y CA -1.283 56.904 58.100 0.146 0.000 1.089 116 Y CB 1.784 40.299 38.460 0.092 0.000 1.192 116 Y HN 0.527 nan 8.280 nan 0.000 0.454 117 Y N 5.193 125.274 120.300 -0.364 0.000 2.364 117 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 117 Y C -1.413 174.469 175.900 -0.029 0.000 0.975 117 Y CA -1.422 56.653 58.100 -0.042 0.000 1.089 117 Y CB 1.495 40.057 38.460 0.170 0.000 1.192 117 Y HN 0.708 nan 8.280 nan 0.000 0.454 118 E N 4.868 125.109 120.200 0.070 0.000 2.260 118 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 118 E C -2.019 174.601 176.600 0.034 0.000 0.887 118 E CA -0.385 56.054 56.400 0.065 0.000 0.777 118 E CB 0.937 30.800 29.700 0.273 0.000 1.205 118 E HN 0.645 nan 8.360 nan 0.000 0.414 119 N N 1.950 120.664 118.700 0.024 0.000 2.732 119 N HA 0.340 5.080 4.740 -0.000 0.000 0.259 119 N C -1.964 173.596 175.510 0.083 0.000 1.402 119 N CA -0.639 52.400 53.050 -0.018 0.000 0.829 119 N CB 1.325 39.642 38.487 -0.284 0.000 1.495 119 N HN 0.615 nan 8.380 nan 0.000 0.511 120 H N 0.133 119.105 119.070 -0.163 0.000 2.489 120 H HA 0.607 5.163 4.556 -0.000 0.000 0.343 120 H C -1.197 174.031 175.328 -0.166 0.000 1.086 120 H CA -0.205 55.830 56.048 -0.022 0.000 1.198 120 H CB 0.408 30.170 29.762 -0.000 0.000 1.490 120 H HN 0.277 nan 8.280 nan 0.000 0.504 121 F N 4.100 123.913 119.950 -0.228 0.000 2.551 121 F HA 0.375 4.902 4.527 0.000 0.000 0.316 121 F C -0.978 174.782 175.800 -0.067 0.000 1.089 121 F CA -0.947 57.031 58.000 -0.037 0.000 0.915 121 F CB 1.615 40.658 39.000 0.071 0.000 1.186 121 F HN 0.273 nan 8.300 nan 0.000 0.456 122 L N 3.596 124.968 121.223 0.249 0.000 2.322 122 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 122 L C -0.540 176.528 176.870 0.330 0.000 1.014 122 L CA -0.444 54.583 54.840 0.312 0.000 0.815 122 L CB 1.498 43.693 42.059 0.227 0.000 1.247 122 L HN 0.642 nan 8.230 nan 0.000 0.421 123 H N 1.516 120.774 119.070 0.313 0.000 2.489 123 H HA 0.245 4.801 4.556 0.000 0.000 0.343 123 H C -0.507 174.773 175.328 -0.079 0.000 1.086 123 H CA -0.356 55.713 56.048 0.036 0.000 1.198 123 H CB 2.601 32.234 29.762 -0.215 0.000 1.490 123 H HN 0.452 nan 8.280 nan 0.000 0.504 124 S N 3.609 119.111 115.700 -0.330 0.000 2.480 124 S HA 0.466 4.936 4.470 -0.000 0.000 0.286 124 S C -0.954 173.127 174.600 -0.864 0.000 1.180 124 S CA -0.573 57.107 58.200 -0.867 0.000 1.075 124 S CB -0.049 62.580 63.200 -0.952 0.000 0.996 124 S HN 0.364 nan 8.310 nan 0.000 0.487 125 F N 2.582 122.179 119.950 -0.588 0.000 2.507 125 F HA 0.467 4.994 4.527 0.000 0.000 0.325 125 F C 0.363 175.766 175.800 -0.662 0.000 1.116 125 F CA -0.692 56.991 58.000 -0.528 0.000 0.930 125 F CB 1.989 40.744 39.000 -0.408 0.000 1.146 125 F HN 0.504 nan 8.300 nan 0.000 0.447 126 E N 3.738 123.697 120.200 -0.401 0.000 2.187 126 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 126 E C -1.363 175.138 176.600 -0.165 0.000 0.896 126 E CA -0.734 55.461 56.400 -0.341 0.000 0.766 126 E CB 2.325 31.816 29.700 -0.348 0.000 1.142 126 E HN 0.365 nan 8.360 nan 0.000 0.408 127 L N 1.552 122.719 121.223 -0.092 0.000 2.309 127 L HA 0.527 4.866 4.340 -0.000 0.000 0.261 127 L C -0.894 175.952 176.870 -0.041 0.000 1.021 127 L CA -0.715 54.076 54.840 -0.082 0.000 0.823 127 L CB 1.915 43.917 42.059 -0.094 0.000 1.366 127 L HN 0.424 nan 8.230 nan 0.000 0.423 128 D N -0.086 120.289 120.400 -0.042 0.000 2.542 128 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 128 D C -0.742 175.544 176.300 -0.024 0.000 1.222 128 D CA -0.170 53.818 54.000 -0.020 0.000 0.895 128 D CB 0.834 41.628 40.800 -0.010 0.000 1.207 128 D HN 0.541 nan 8.370 nan 0.000 0.558 129 D N 3.674 124.065 120.400 -0.015 0.000 2.704 129 D HA -0.184 4.456 4.640 -0.000 0.000 0.232 129 D C 1.040 177.319 176.300 -0.034 0.000 1.183 129 D CA 2.245 56.236 54.000 -0.016 0.000 0.647 129 D CB -1.003 39.792 40.800 -0.009 0.000 1.013 129 D HN 0.926 nan 8.370 nan 0.000 0.415 130 G N -0.604 108.162 108.800 -0.057 0.000 2.175 130 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 130 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 130 G C 0.264 175.096 174.900 -0.113 0.000 0.982 130 G CA 0.523 45.569 45.100 -0.090 0.000 0.641 130 G HN 0.502 nan 8.290 nan 0.000 0.527 131 K N 0.229 120.571 120.400 -0.096 0.000 2.207 131 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 131 K C 0.270 176.773 176.600 -0.161 0.000 0.941 131 K CA -0.870 55.353 56.287 -0.107 0.000 0.825 131 K CB 2.012 34.489 32.500 -0.038 0.000 1.119 131 K HN 0.239 nan 8.250 nan 0.000 0.430 132 I N 3.189 123.584 120.570 -0.292 0.000 2.416 132 I HA 0.041 4.211 4.170 -0.000 0.000 0.288 132 I C 1.388 177.389 176.117 -0.193 0.000 1.051 132 I CA 0.076 61.130 61.300 -0.410 0.000 1.375 132 I CB 0.674 38.095 38.000 -0.965 0.000 1.407 132 I HN 0.458 nan 8.210 nan 0.000 0.516 133 K N 4.677 125.019 120.400 -0.096 0.000 2.099 133 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 133 K C 0.743 177.381 176.600 0.065 0.000 1.047 133 K CA 0.636 56.932 56.287 0.015 0.000 0.963 133 K CB 0.287 32.773 32.500 -0.024 0.000 0.759 133 K HN 0.461 nan 8.250 nan 0.000 0.451 134 R N 1.374 121.843 120.500 -0.052 0.000 2.584 134 R HA 0.133 4.473 4.340 -0.000 0.000 0.276 134 R C -1.988 174.165 176.300 -0.245 0.000 1.046 134 R CA -0.606 55.448 56.100 -0.077 0.000 0.906 134 R CB 1.146 31.349 30.300 -0.161 0.000 1.215 134 R HN 0.134 nan 8.270 nan 0.000 0.449 135 N N 3.706 122.275 118.700 -0.219 0.000 2.354 135 N HA 0.394 5.134 4.740 -0.000 0.000 0.287 135 N C -1.401 173.822 175.510 -0.478 0.000 1.016 135 N CA -0.790 51.927 53.050 -0.555 0.000 0.871 135 N CB 2.072 40.108 38.487 -0.752 0.000 1.299 135 N HN 0.537 nan 8.380 nan 0.000 0.482 136 R N 1.403 121.519 120.500 -0.641 0.000 2.480 136 R HA 0.327 4.667 4.340 -0.000 0.000 0.306 136 R C -0.653 175.403 176.300 -0.406 0.000 0.958 136 R CA -0.658 55.022 56.100 -0.699 0.000 0.861 136 R CB 2.106 31.666 30.300 -1.234 0.000 1.171 136 R HN 0.584 nan 8.270 nan 0.000 0.445 137 E N 3.058 123.108 120.200 -0.251 0.000 2.197 137 E HA 0.333 4.683 4.350 -0.000 0.000 0.281 137 E C -0.797 175.687 176.600 -0.193 0.000 0.995 137 E CA -0.229 56.072 56.400 -0.166 0.000 0.808 137 E CB 1.206 30.935 29.700 0.049 0.000 1.093 137 E HN 0.243 nan 8.360 nan 0.000 0.394 141 V N 1.223 121.242 119.914 0.176 0.000 2.688 141 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 141 V C 1.760 178.065 176.094 0.353 0.000 1.084 141 V CA 1.362 63.809 62.300 0.245 0.000 1.103 141 V CB -1.110 30.860 31.823 0.245 0.000 0.688 141 V HN 0.517 nan 8.190 nan 0.000 0.480 142 F N -0.277 119.709 119.950 0.060 0.000 2.456 142 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 142 F C 2.751 178.596 175.800 0.076 0.000 1.104 142 F CA 0.637 58.670 58.000 0.055 0.000 1.435 142 F CB 0.011 39.040 39.000 0.049 0.000 1.078 142 F HN 0.157 nan 8.300 nan 0.000 0.546 143 Q N 0.255 120.232 119.800 0.294 0.000 2.119 143 Q HA -0.241 4.099 4.340 -0.000 0.000 0.201 143 Q C 2.030 178.206 176.000 0.293 0.000 0.972 143 Q CA 1.231 57.206 55.803 0.287 0.000 0.847 143 Q CB -0.475 28.440 28.738 0.295 0.000 0.903 143 Q HN 0.516 nan 8.270 nan 0.000 0.433 144 Q N 0.147 120.070 119.800 0.204 0.000 2.123 144 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 144 Q C 2.189 178.067 176.000 -0.202 0.000 0.966 144 Q CA 0.540 56.244 55.803 -0.166 0.000 0.845 144 Q CB 0.080 28.689 28.738 -0.215 0.000 0.907 144 Q HN 0.315 nan 8.270 nan 0.000 0.439 145 L N 0.061 121.218 121.223 -0.110 0.000 2.012 145 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 145 L C 2.630 179.428 176.870 -0.119 0.000 1.073 145 L CA 1.509 56.251 54.840 -0.163 0.000 0.748 145 L CB -0.507 41.413 42.059 -0.233 0.000 0.891 145 L HN 0.231 nan 8.230 nan 0.000 0.431 146 R N -0.061 120.419 120.500 -0.035 0.000 2.083 146 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 146 R C 2.443 178.751 176.300 0.015 0.000 1.137 146 R CA 1.419 57.529 56.100 0.017 0.000 0.951 146 R CB -0.560 29.796 30.300 0.092 0.000 0.851 146 R HN 0.375 nan 8.270 nan 0.000 0.434 147 A N 1.038 123.865 122.820 0.012 0.000 1.940 147 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 147 A C 1.935 179.445 177.584 -0.123 0.000 1.176 147 A CA 1.243 53.273 52.037 -0.012 0.000 0.631 147 A CB -0.372 18.596 19.000 -0.053 0.000 0.814 147 A HN 0.217 nan 8.150 nan 0.000 0.446 148 L N -0.500 120.586 121.223 -0.229 0.000 2.611 148 L HA 0.083 4.423 4.340 -0.000 0.000 0.229 148 L C 0.607 177.426 176.870 -0.084 0.000 1.137 148 L CA 0.324 54.996 54.840 -0.280 0.000 0.901 148 L CB -0.077 41.605 42.059 -0.629 0.000 1.098 148 L HN 0.328 nan 8.230 nan 0.000 0.456 149 S N 0.169 115.847 115.700 -0.037 0.000 3.561 149 S HA -0.175 4.295 4.470 -0.000 0.000 0.318 149 S C 0.371 174.982 174.600 0.019 0.000 1.181 149 S CA 0.484 58.693 58.200 0.014 0.000 0.916 149 S CB -1.803 61.426 63.200 0.049 0.000 0.966 149 S HN 0.350 nan 8.310 nan 0.000 0.550 150 I N 1.963 122.518 120.570 -0.026 0.000 2.371 150 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 150 I C -2.009 174.071 176.117 -0.062 0.000 1.028 150 I CA -2.352 58.932 61.300 -0.027 0.000 1.345 150 I CB 0.705 38.667 38.000 -0.064 0.000 1.407 150 I HN -0.101 nan 8.210 nan 0.000 0.501 151 P HA 0.043 nan 4.420 nan 0.000 0.265 151 P C -0.709 176.513 177.300 -0.130 0.000 1.193 151 P CA -0.107 62.959 63.100 -0.057 0.000 0.765 151 P CB 0.506 32.190 31.700 -0.027 0.000 0.823 152 V N 6.319 126.149 119.914 -0.138 0.000 2.383 152 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 152 V C -1.675 174.371 176.094 -0.081 0.000 1.036 152 V CA -1.553 60.588 62.300 -0.264 0.000 0.889 152 V CB 0.728 32.466 31.823 -0.142 0.000 0.985 152 V HN 0.603 nan 8.190 nan 0.000 0.459 153 P HA 0.181 nan 4.420 nan 0.000 0.269 153 P C -0.672 176.762 177.300 0.222 0.000 1.209 153 P CA -0.152 63.011 63.100 0.105 0.000 0.776 153 P CB 0.501 32.283 31.700 0.138 0.000 0.876 154 Q N 1.690 121.574 119.800 0.140 0.000 2.314 154 Q HA 0.423 4.763 4.340 -0.000 0.000 0.259 154 Q C 0.230 176.289 176.000 0.098 0.000 0.951 154 Q CA -0.503 55.376 55.803 0.125 0.000 0.909 154 Q CB 1.160 29.947 28.738 0.082 0.000 1.236 154 Q HN 0.437 nan 8.270 nan 0.000 0.444 155 I N 1.961 122.581 120.570 0.084 0.000 2.312 155 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 155 I C 0.316 176.451 176.117 0.030 0.000 1.031 155 I CA -0.543 60.786 61.300 0.049 0.000 1.293 155 I CB 0.945 38.957 38.000 0.019 0.000 1.403 155 I HN 0.265 nan 8.210 nan 0.000 0.484 156 K N 5.885 126.302 120.400 0.028 0.000 2.312 156 K HA 0.381 4.701 4.320 -0.000 0.000 0.287 156 K C 0.041 176.648 176.600 0.012 0.000 1.062 156 K CA -0.602 55.697 56.287 0.020 0.000 0.934 156 K CB 0.570 33.083 32.500 0.021 0.000 1.027 156 K HN 0.508 nan 8.250 nan 0.000 0.478 157 R N 1.667 122.171 120.500 0.007 0.000 2.790 157 R HA 0.186 4.526 4.340 -0.000 0.000 0.274 157 R C 0.265 176.566 176.300 0.002 0.000 1.334 157 R CA -0.216 55.885 56.100 0.001 0.000 1.543 157 R CB 0.611 30.908 30.300 -0.005 0.000 1.154 157 R HN 0.847 nan 8.270 nan 0.000 0.601 158 E N 0.638 120.840 120.200 0.004 0.000 2.415 158 E HA 0.235 4.585 4.350 -0.000 0.000 0.260 158 E C 1.172 177.773 176.600 0.001 0.000 1.016 158 E CA 0.375 56.777 56.400 0.004 0.000 0.924 158 E CB 0.122 29.825 29.700 0.005 0.000 0.961 158 E HN 0.727 nan 8.360 nan 0.000 0.459 159 G N 2.122 110.922 108.800 0.001 0.000 2.179 159 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 159 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 159 G C 0.626 175.525 174.900 -0.003 0.000 0.977 159 G CA 0.128 45.227 45.100 -0.001 0.000 0.641 159 G HN 1.299 nan 8.290 nan 0.000 0.533 160 I N 2.681 123.249 120.570 -0.003 0.000 2.742 160 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 160 I C -1.384 174.729 176.117 -0.006 0.000 1.186 160 I CA -1.323 59.973 61.300 -0.006 0.000 1.417 160 I CB 0.686 38.681 38.000 -0.008 0.000 1.377 160 I HN -0.009 nan 8.210 nan 0.000 0.556 161 P HA 0.338 nan 4.420 nan 0.000 0.286 161 P C -1.041 176.254 177.300 -0.009 0.000 1.269 161 P CA -0.282 62.813 63.100 -0.008 0.000 0.787 161 P CB 1.238 32.933 31.700 -0.008 0.000 0.920 162 T N 0.000 114.549 114.554 -0.008 0.000 3.816 162 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 162 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 162 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658