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 2vbu_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKLMIIEGEV VSGLGEGRYF LSLPPYKEIF KKILGFEPYE GTLNLKLDRE DATA SEQUENCE FDINKFKYIE TEDFEFNGKR FFGVKVLPIK ILIGNKKIDG AIVVPKKTYH DATA SEQUENCE SSEIIEIIAP MKLREQFNLK DGDVIKILIK G 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.015 0.000 1.182 2 V CA 0.000 62.306 62.300 0.009 0.000 1.235 2 V CB 0.000 31.835 31.823 0.020 0.000 1.184 3 K N 4.725 125.139 120.400 0.022 0.000 2.318 3 K HA 0.849 4.491 4.320 -1.129 0.000 0.249 3 K C -1.488 175.149 176.600 0.063 0.000 0.942 3 K CA -0.856 55.450 56.287 0.032 0.000 0.808 3 K CB 3.035 35.546 32.500 0.019 0.000 1.189 3 K HN 0.573 nan 8.250 nan 0.000 0.428 4 L N 3.746 125.006 121.223 0.061 0.000 2.257 4 L HA 0.392 4.055 4.340 -1.129 0.000 0.290 4 L C -0.174 176.747 176.870 0.085 0.000 1.044 4 L CA -0.622 54.266 54.840 0.079 0.000 0.810 4 L CB 0.922 43.014 42.059 0.056 0.000 1.193 4 L HN 0.553 nan 8.230 nan 0.000 0.425 5 M N 4.653 124.330 119.600 0.128 0.000 2.336 5 M HA 0.498 4.301 4.480 -1.129 0.000 0.342 5 M C -0.603 175.760 176.300 0.105 0.000 1.128 5 M CA -0.375 55.003 55.300 0.130 0.000 1.016 5 M CB 2.390 35.117 32.600 0.212 0.000 1.665 5 M HN 0.420 nan 8.290 nan 0.000 0.445 6 I N 4.342 124.956 120.570 0.074 0.000 2.339 6 I HA 0.458 3.951 4.170 -1.129 0.000 0.290 6 I C -0.716 175.433 176.117 0.054 0.000 0.994 6 I CA -0.395 60.933 61.300 0.048 0.000 1.191 6 I CB 0.955 38.970 38.000 0.025 0.000 1.343 6 I HN 0.601 nan 8.210 nan 0.000 0.458 7 I N 5.804 126.401 120.570 0.044 0.000 2.569 7 I HA 0.349 3.841 4.170 -1.129 0.000 0.296 7 I C -0.155 175.967 176.117 0.008 0.000 1.028 7 I CA -0.663 60.665 61.300 0.047 0.000 1.082 7 I CB 2.037 40.088 38.000 0.084 0.000 1.264 7 I HN 0.512 nan 8.210 nan 0.000 0.429 8 E N 3.049 123.255 120.200 0.010 0.000 2.231 8 E HA 0.659 4.331 4.350 -1.129 0.000 0.277 8 E C -0.341 176.251 176.600 -0.014 0.000 0.999 8 E CA -0.582 55.813 56.400 -0.008 0.000 0.827 8 E CB 2.248 31.947 29.700 -0.001 0.000 1.101 8 E HN 0.806 nan 8.360 nan 0.000 0.393 9 G N 1.403 110.185 108.800 -0.030 0.000 2.690 9 G HA2 0.270 3.552 3.960 -1.129 0.000 0.293 9 G HA3 0.270 3.552 3.960 -1.129 0.000 0.293 9 G C -1.413 173.470 174.900 -0.029 0.000 1.399 9 G CA -0.546 44.535 45.100 -0.032 0.000 0.890 9 G HN 0.456 nan 8.290 nan 0.000 0.485 10 E N 0.822 121.010 120.200 -0.020 0.000 2.174 10 E HA 0.434 4.107 4.350 -1.129 0.000 0.282 10 E C -0.238 176.351 176.600 -0.017 0.000 0.992 10 E CA -0.570 55.821 56.400 -0.015 0.000 0.803 10 E CB 1.588 31.285 29.700 -0.006 0.000 1.090 10 E HN 0.189 nan 8.360 nan 0.000 0.396 11 V N 5.413 125.317 119.914 -0.016 0.000 2.529 11 V HA 0.087 3.529 4.120 -1.129 0.000 0.292 11 V C 0.399 176.490 176.094 -0.005 0.000 1.028 11 V CA 0.107 62.399 62.300 -0.013 0.000 1.074 11 V CB 0.415 32.232 31.823 -0.010 0.000 0.958 11 V HN 0.508 nan 8.190 nan 0.000 0.481 12 V N 2.346 122.259 119.914 -0.002 0.000 3.102 12 V HA 0.791 4.233 4.120 -1.129 0.000 0.312 12 V C -0.249 175.851 176.094 0.011 0.000 1.135 12 V CA -0.647 61.656 62.300 0.005 0.000 1.022 12 V CB 2.283 34.110 31.823 0.007 0.000 1.056 12 V HN 0.627 nan 8.190 nan 0.000 0.436 13 S N 0.428 116.138 115.700 0.016 0.000 2.608 13 S HA 0.880 4.673 4.470 -1.129 0.000 0.291 13 S C 0.350 174.967 174.600 0.028 0.000 1.146 13 S CA 0.192 58.406 58.200 0.023 0.000 1.043 13 S CB 1.496 64.709 63.200 0.022 0.000 1.037 13 S HN 1.417 nan 8.310 nan 0.000 0.520 14 G N 0.225 109.046 108.800 0.036 0.000 3.135 14 G HA2 0.556 3.838 3.960 -1.129 0.000 0.159 14 G HA3 0.556 3.838 3.960 -1.129 0.000 0.159 14 G C -0.345 174.580 174.900 0.042 0.000 1.244 14 G CA -0.705 44.420 45.100 0.042 0.000 0.965 14 G HN 0.584 nan 8.290 nan 0.000 0.599 15 L N 0.798 122.050 121.223 0.049 0.000 2.872 15 L HA 0.356 4.019 4.340 -1.129 0.000 0.245 15 L C 1.535 178.431 176.870 0.043 0.000 1.211 15 L CA 0.535 55.399 54.840 0.040 0.000 1.013 15 L CB 0.463 42.544 42.059 0.036 0.000 1.326 15 L HN 0.953 nan 8.230 nan 0.000 0.525 16 G N 0.133 108.968 108.800 0.057 0.000 2.136 16 G HA2 -0.290 2.992 3.960 -1.129 0.000 0.242 16 G HA3 -0.290 2.992 3.960 -1.129 0.000 0.242 16 G C 0.662 175.613 174.900 0.085 0.000 0.989 16 G CA 0.513 45.651 45.100 0.063 0.000 0.682 16 G HN 0.450 nan 8.290 nan 0.000 0.522 17 E N 0.056 120.325 120.200 0.116 0.000 2.106 17 E HA 0.136 3.809 4.350 -1.129 0.000 0.192 17 E C 2.668 179.433 176.600 0.276 0.000 0.984 17 E CA 1.275 57.790 56.400 0.192 0.000 0.806 17 E CB -0.471 29.397 29.700 0.280 0.000 0.750 17 E HN 0.550 nan 8.360 nan 0.000 0.458 18 G N 0.914 109.837 108.800 0.205 0.000 2.440 18 G HA2 -0.353 2.930 3.960 -1.129 0.000 0.218 18 G HA3 -0.353 2.930 3.960 -1.129 0.000 0.218 18 G C 1.633 176.601 174.900 0.114 0.000 1.154 18 G CA 0.884 46.089 45.100 0.175 0.000 0.767 18 G HN 0.151 nan 8.290 nan 0.000 0.552 19 R N -1.073 119.467 120.500 0.068 0.000 2.115 19 R HA -0.084 3.578 4.340 -1.129 0.000 0.230 19 R C 2.188 178.482 176.300 -0.011 0.000 1.111 19 R CA 1.127 57.221 56.100 -0.010 0.000 0.976 19 R CB -0.489 29.805 30.300 -0.010 0.000 0.870 19 R HN 0.446 nan 8.270 nan 0.000 0.445 20 Y N 0.288 120.529 120.300 -0.098 0.000 2.070 20 Y HA -0.263 4.192 4.550 -0.158 0.000 0.280 20 Y C 1.521 177.295 175.900 -0.210 0.000 1.148 20 Y CA 1.970 59.943 58.100 -0.211 0.000 1.125 20 Y CB -0.644 37.579 38.460 -0.393 0.000 0.975 20 Y HN -0.012 nan 8.280 nan 0.000 0.492 21 F N -0.445 119.394 119.950 -0.184 0.000 2.113 21 F HA -0.156 3.824 4.527 -0.912 0.000 0.297 21 F C 2.081 177.753 175.800 -0.215 0.000 1.103 21 F CA 1.181 58.994 58.000 -0.311 0.000 1.248 21 F CB -1.018 37.812 39.000 -0.284 0.000 0.999 21 F HN 0.045 nan 8.300 nan 0.000 0.475 22 L N -0.860 120.394 121.223 0.052 0.000 2.465 22 L HA -0.078 3.584 4.340 -1.129 0.000 0.224 22 L C 2.057 178.922 176.870 -0.009 0.000 1.145 22 L CA 1.081 55.967 54.840 0.077 0.000 0.834 22 L CB -0.833 41.239 42.059 0.021 0.000 0.944 22 L HN -0.024 nan 8.230 nan 0.000 0.451 23 S N -1.021 114.616 115.700 -0.104 0.000 2.528 23 S HA 0.193 3.986 4.470 -1.129 0.000 0.219 23 S C 0.828 175.327 174.600 -0.167 0.000 0.985 23 S CA -0.113 58.009 58.200 -0.129 0.000 0.914 23 S CB -0.089 63.031 63.200 -0.133 0.000 0.776 23 S HN 0.175 nan 8.310 nan 0.000 0.526 24 L N 2.471 123.555 121.223 -0.231 0.000 2.410 24 L HA 0.154 3.816 4.340 -1.129 0.000 0.273 24 L C -1.588 175.042 176.870 -0.400 0.000 1.152 24 L CA -1.676 52.922 54.840 -0.403 0.000 0.855 24 L CB 0.301 42.028 42.059 -0.554 0.000 1.129 24 L HN -0.038 nan 8.230 nan 0.000 0.463 25 P HA -0.132 nan 4.420 nan 0.000 0.216 25 P C -1.438 175.605 177.300 -0.428 0.000 1.157 25 P CA 1.420 64.314 63.100 -0.344 0.000 0.880 25 P CB -0.635 30.927 31.700 -0.230 0.000 0.791 26 P HA -0.155 nan 4.420 nan 0.000 0.217 26 P C 1.262 178.096 177.300 -0.776 0.000 1.150 26 P CA 1.377 63.982 63.100 -0.826 0.000 0.832 26 P CB -0.539 30.369 31.700 -1.320 0.000 0.787 27 Y N 0.498 120.486 120.300 -0.521 0.000 2.200 27 Y HA -0.104 3.766 4.550 -1.134 0.000 0.290 27 Y C 2.260 177.929 175.900 -0.384 0.000 1.137 27 Y CA 1.173 58.994 58.100 -0.466 0.000 1.163 27 Y CB -1.017 37.342 38.460 -0.169 0.000 0.988 27 Y HN -0.108 nan 8.280 nan 0.000 0.518 28 K N -0.079 120.294 120.400 -0.044 0.000 2.044 28 K HA -0.284 3.359 4.320 -1.129 0.000 0.210 28 K C 2.037 178.591 176.600 -0.077 0.000 1.049 28 K CA 1.972 58.263 56.287 0.008 0.000 0.927 28 K CB -0.204 32.272 32.500 -0.040 0.000 0.713 28 K HN 0.182 nan 8.250 nan 0.000 0.443 29 E N 1.303 121.389 120.200 -0.189 0.000 2.077 29 E HA -0.140 3.533 4.350 -1.129 0.000 0.193 29 E C 1.788 178.250 176.600 -0.229 0.000 0.989 29 E CA 1.115 57.398 56.400 -0.195 0.000 0.800 29 E CB -0.171 29.390 29.700 -0.232 0.000 0.746 29 E HN 0.235 nan 8.360 nan 0.000 0.452 30 I N -0.144 120.207 120.570 -0.364 0.000 2.163 30 I HA -0.279 3.213 4.170 -1.129 0.000 0.243 30 I C 1.790 177.719 176.117 -0.313 0.000 1.085 30 I CA 1.180 62.236 61.300 -0.406 0.000 1.347 30 I CB -0.286 37.349 38.000 -0.610 0.000 1.044 30 I HN 0.130 nan 8.210 nan 0.000 0.408 31 F N 0.762 120.651 119.950 -0.102 0.000 2.163 31 F HA -0.149 3.694 4.527 -1.140 0.000 0.297 31 F C 2.489 178.141 175.800 -0.246 0.000 1.094 31 F CA 1.270 59.170 58.000 -0.166 0.000 1.290 31 F CB -0.916 37.992 39.000 -0.153 0.000 1.017 31 F HN -0.044 nan 8.300 nan 0.000 0.483 32 K N 0.471 120.853 120.400 -0.030 0.000 2.063 32 K HA -0.206 3.437 4.320 -1.129 0.000 0.208 32 K C 2.022 178.571 176.600 -0.086 0.000 1.048 32 K CA 1.431 57.673 56.287 -0.076 0.000 0.928 32 K CB 0.078 32.554 32.500 -0.039 0.000 0.713 32 K HN -0.108 nan 8.250 nan 0.000 0.442 33 K N 0.707 121.057 120.400 -0.083 0.000 2.062 33 K HA -0.024 3.618 4.320 -1.129 0.000 0.205 33 K C 2.072 178.636 176.600 -0.060 0.000 1.051 33 K CA 1.273 57.518 56.287 -0.070 0.000 0.941 33 K CB -0.307 32.144 32.500 -0.081 0.000 0.719 33 K HN 0.291 nan 8.250 nan 0.000 0.440 34 I N 0.198 120.731 120.570 -0.061 0.000 2.286 34 I HA -0.167 3.325 4.170 -1.129 0.000 0.245 34 I C 1.796 177.881 176.117 -0.054 0.000 1.104 34 I CA 1.003 62.282 61.300 -0.034 0.000 1.397 34 I CB -0.015 37.989 38.000 0.007 0.000 1.072 34 I HN -0.024 nan 8.210 nan 0.000 0.417 35 L N -0.338 120.799 121.223 -0.144 0.000 2.556 35 L HA 0.302 3.965 4.340 -1.129 0.000 0.226 35 L C 1.566 178.332 176.870 -0.175 0.000 1.089 35 L CA 0.549 55.244 54.840 -0.242 0.000 0.864 35 L CB -0.021 41.629 42.059 -0.682 0.000 1.067 35 L HN 0.422 nan 8.230 nan 0.000 0.477 36 G N 1.200 109.920 108.800 -0.134 0.000 2.148 36 G HA2 -0.320 2.962 3.960 -1.129 0.000 0.254 36 G HA3 -0.320 2.962 3.960 -1.129 0.000 0.254 36 G C 0.052 175.013 174.900 0.102 0.000 0.981 36 G CA 0.511 45.609 45.100 -0.002 0.000 0.670 36 G HN 0.364 nan 8.290 nan 0.000 0.528 37 F N -1.385 118.592 119.950 0.045 0.000 2.613 37 F HA 0.804 4.652 4.527 -1.132 0.000 0.310 37 F C -0.398 175.435 175.800 0.054 0.000 1.085 37 F CA -2.287 55.738 58.000 0.041 0.000 0.945 37 F CB 1.281 40.302 39.000 0.035 0.000 1.298 37 F HN 0.106 nan 8.300 nan 0.000 0.455 38 E N 3.583 123.967 120.200 0.306 0.000 2.105 38 E HA 0.384 4.056 4.350 -1.129 0.000 0.285 38 E C -2.573 174.243 176.600 0.361 0.000 1.055 38 E CA -2.041 54.489 56.400 0.216 0.000 0.843 38 E CB 0.686 30.466 29.700 0.133 0.000 1.067 38 E HN 0.373 nan 8.360 nan 0.000 0.398 39 P HA -0.057 nan 4.420 nan 0.000 0.269 39 P C -1.014 176.409 177.300 0.204 0.000 1.209 39 P CA -0.084 63.233 63.100 0.362 0.000 0.776 39 P CB 0.179 31.983 31.700 0.174 0.000 0.876 40 Y N 1.852 122.207 120.300 0.093 0.000 2.811 40 Y HA -0.090 3.786 4.550 -1.123 0.000 0.334 40 Y C 0.484 176.406 175.900 0.037 0.000 1.247 40 Y CA 0.355 58.480 58.100 0.042 0.000 1.526 40 Y CB 0.144 38.611 38.460 0.011 0.000 1.284 40 Y HN 0.394 nan 8.280 nan 0.000 0.586 41 E N 4.581 124.248 120.200 -0.888 0.000 1.865 41 E HA 0.454 4.126 4.350 -1.129 0.000 0.269 41 E C 0.025 176.284 176.600 -0.567 0.000 1.177 41 E CA 0.299 56.371 56.400 -0.547 0.000 0.932 41 E CB -0.145 29.331 29.700 -0.373 0.000 1.066 41 E HN 0.851 nan 8.360 nan 0.000 0.405 42 G N 1.258 109.936 108.800 -0.203 0.000 2.325 42 G HA2 0.293 3.575 3.960 -1.129 0.000 0.297 42 G HA3 0.293 3.575 3.960 -1.129 0.000 0.297 42 G C -0.953 173.995 174.900 0.082 0.000 1.448 42 G CA -0.811 44.302 45.100 0.021 0.000 0.838 42 G HN 0.228 nan 8.290 nan 0.000 0.579 43 T N -1.496 113.107 114.554 0.081 0.000 2.841 43 T HA 0.604 4.276 4.350 -1.129 0.000 0.285 43 T C -0.602 174.125 174.700 0.045 0.000 0.991 43 T CA -0.644 61.478 62.100 0.037 0.000 0.966 43 T CB 1.811 70.680 68.868 0.001 0.000 0.962 43 T HN 1.080 nan 8.240 nan 0.000 0.438 44 L N 3.528 124.764 121.223 0.023 0.000 2.315 44 L HA 0.462 4.124 4.340 -1.129 0.000 0.283 44 L C -0.661 176.196 176.870 -0.021 0.000 1.089 44 L CA -0.111 54.733 54.840 0.006 0.000 0.833 44 L CB -0.044 42.010 42.059 -0.009 0.000 1.170 44 L HN 0.630 nan 8.230 nan 0.000 0.442 45 N N 5.921 124.615 118.700 -0.011 0.000 2.434 45 N HA 0.506 4.568 4.740 -1.129 0.000 0.272 45 N C -1.126 174.365 175.510 -0.032 0.000 1.040 45 N CA -0.107 52.930 53.050 -0.022 0.000 0.956 45 N CB 1.228 39.715 38.487 -0.001 0.000 1.108 45 N HN 0.532 nan 8.380 nan 0.000 0.481 46 L N 1.155 122.345 121.223 -0.055 0.000 2.365 46 L HA 0.462 4.125 4.340 -1.129 0.000 0.273 46 L C 0.283 177.126 176.870 -0.044 0.000 1.000 46 L CA -0.855 53.952 54.840 -0.055 0.000 0.819 46 L CB 2.034 44.042 42.059 -0.085 0.000 1.284 46 L HN 0.317 nan 8.230 nan 0.000 0.418 47 K N 4.096 124.483 120.400 -0.023 0.000 2.234 47 K HA 0.590 4.232 4.320 -1.129 0.000 0.277 47 K C -0.946 175.653 176.600 -0.002 0.000 1.038 47 K CA -0.489 55.794 56.287 -0.006 0.000 0.888 47 K CB 0.875 33.378 32.500 0.004 0.000 1.091 47 K HN 0.515 nan 8.250 nan 0.000 0.467 48 L N 2.650 123.880 121.223 0.011 0.000 2.400 48 L HA 0.233 3.896 4.340 -1.129 0.000 0.264 48 L C 1.333 178.228 176.870 0.041 0.000 1.061 48 L CA -0.806 54.051 54.840 0.029 0.000 0.799 48 L CB 0.970 43.064 42.059 0.057 0.000 1.240 48 L HN 0.790 nan 8.230 nan 0.000 0.461 49 D N -0.205 120.222 120.400 0.045 0.000 2.347 49 D HA -0.057 3.905 4.640 -1.129 0.000 0.215 49 D C 0.429 176.760 176.300 0.051 0.000 0.976 49 D CA 0.429 54.454 54.000 0.042 0.000 0.884 49 D CB 0.305 41.126 40.800 0.036 0.000 0.915 49 D HN 0.501 nan 8.370 nan 0.000 0.526 50 R N -0.423 120.119 120.500 0.070 0.000 2.752 50 R HA 0.401 4.063 4.340 -1.129 0.000 0.271 50 R C -1.168 175.196 176.300 0.108 0.000 1.026 50 R CA -0.687 55.458 56.100 0.076 0.000 0.901 50 R CB 0.600 30.940 30.300 0.067 0.000 1.243 50 R HN -0.295 nan 8.270 nan 0.000 0.463 51 E N 0.833 121.095 120.200 0.103 0.000 2.413 51 E HA 0.121 3.794 4.350 -1.129 0.000 0.263 51 E C -1.100 175.605 176.600 0.175 0.000 1.015 51 E CA 0.135 56.616 56.400 0.136 0.000 0.916 51 E CB 0.205 29.973 29.700 0.114 0.000 0.947 51 E HN 0.355 nan 8.360 nan 0.000 0.440 52 F N 2.827 122.807 119.950 0.050 0.000 2.391 52 F HA 0.207 4.057 4.527 -1.129 0.000 0.359 52 F C -0.326 175.515 175.800 0.070 0.000 1.122 52 F CA -0.848 57.189 58.000 0.062 0.000 1.120 52 F CB 0.810 39.818 39.000 0.013 0.000 1.142 52 F HN 0.216 nan 8.300 nan 0.000 0.483 53 D N 6.740 126.895 120.400 -0.409 0.000 2.443 53 D HA 0.107 4.069 4.640 -1.129 0.000 0.221 53 D C 1.065 177.127 176.300 -0.398 0.000 1.097 53 D CA -0.017 53.817 54.000 -0.277 0.000 0.865 53 D CB 0.686 41.399 40.800 -0.145 0.000 1.034 53 D HN 0.760 nan 8.370 nan 0.000 0.511 54 I N 3.524 123.941 120.570 -0.254 0.000 2.493 54 I HA -0.206 3.286 4.170 -1.129 0.000 0.254 54 I C 1.009 177.203 176.117 0.127 0.000 1.160 54 I CA 0.808 62.073 61.300 -0.058 0.000 1.445 54 I CB 0.129 38.080 38.000 -0.083 0.000 1.086 54 I HN 0.297 nan 8.210 nan 0.000 0.433 55 N N 0.833 119.573 118.700 0.066 0.000 2.609 55 N HA -0.115 3.948 4.740 -1.129 0.000 0.190 55 N C 0.951 176.515 175.510 0.090 0.000 1.157 55 N CA 0.452 53.621 53.050 0.197 0.000 0.918 55 N CB 0.110 38.660 38.487 0.104 0.000 0.978 55 N HN 0.201 nan 8.380 nan 0.000 0.448 56 K N -0.007 120.375 120.400 -0.031 0.000 2.458 56 K HA 0.123 3.765 4.320 -1.129 0.000 0.194 56 K C -0.523 175.765 176.600 -0.519 0.000 1.024 56 K CA 0.326 56.437 56.287 -0.293 0.000 1.108 56 K CB 0.164 32.378 32.500 -0.478 0.000 0.846 56 K HN 0.133 nan 8.250 nan 0.000 0.518 57 F N 0.222 120.213 119.950 0.069 0.000 2.640 57 F HA 0.353 4.203 4.527 -1.128 0.000 0.324 57 F C 0.199 176.105 175.800 0.175 0.000 1.077 57 F CA -1.208 56.864 58.000 0.121 0.000 0.965 57 F CB 1.383 40.479 39.000 0.160 0.000 1.351 57 F HN -0.407 nan 8.300 nan 0.000 0.487 58 K N 1.822 122.406 120.400 0.308 0.000 2.253 58 K HA 0.412 4.055 4.320 -1.129 0.000 0.277 58 K C -1.707 175.009 176.600 0.194 0.000 1.053 58 K CA -0.312 56.046 56.287 0.118 0.000 0.892 58 K CB 0.523 33.053 32.500 0.050 0.000 1.102 58 K HN 0.608 nan 8.250 nan 0.000 0.469 59 Y N 1.668 122.031 120.300 0.105 0.000 2.638 59 Y HA 0.580 4.453 4.550 -1.127 0.000 0.339 59 Y C -0.781 175.158 175.900 0.065 0.000 1.084 59 Y CA -1.485 56.669 58.100 0.091 0.000 1.068 59 Y CB 0.808 39.331 38.460 0.105 0.000 1.294 59 Y HN 0.203 nan 8.280 nan 0.000 0.480 60 I N 1.866 122.582 120.570 0.244 0.000 2.359 60 I HA 0.352 3.845 4.170 -1.129 0.000 0.294 60 I C -0.563 175.711 176.117 0.262 0.000 0.987 60 I CA -0.622 60.767 61.300 0.149 0.000 1.225 60 I CB 1.773 39.834 38.000 0.102 0.000 1.366 60 I HN 0.731 nan 8.210 nan 0.000 0.466 61 E N 4.851 125.164 120.200 0.188 0.000 2.176 61 E HA 0.395 4.067 4.350 -1.129 0.000 0.267 61 E C -0.725 175.945 176.600 0.116 0.000 0.893 61 E CA -0.577 55.946 56.400 0.204 0.000 0.761 61 E CB 1.677 31.523 29.700 0.242 0.000 1.133 61 E HN 0.716 nan 8.360 nan 0.000 0.409 62 T N 0.774 115.395 114.554 0.112 0.000 2.936 62 T HA 0.419 4.092 4.350 -1.129 0.000 0.282 62 T C 0.210 174.980 174.700 0.117 0.000 1.003 62 T CA -0.827 61.325 62.100 0.085 0.000 1.005 62 T CB 1.436 70.336 68.868 0.052 0.000 1.097 62 T HN 0.426 nan 8.240 nan 0.000 0.532 63 E N 0.520 120.792 120.200 0.120 0.000 2.283 63 E HA 0.273 3.945 4.350 -1.129 0.000 0.267 63 E C -0.484 176.253 176.600 0.229 0.000 1.045 63 E CA -0.879 55.606 56.400 0.140 0.000 0.884 63 E CB 0.693 30.459 29.700 0.110 0.000 1.106 63 E HN 0.631 nan 8.360 nan 0.000 0.408 64 D N 0.975 121.495 120.400 0.201 0.000 2.406 64 D HA 0.080 4.043 4.640 -1.129 0.000 0.234 64 D C -0.430 176.011 176.300 0.235 0.000 1.196 64 D CA 0.981 55.096 54.000 0.193 0.000 0.881 64 D CB 0.157 41.057 40.800 0.166 0.000 1.205 64 D HN 0.227 nan 8.370 nan 0.000 0.453 65 F N -2.223 117.800 119.950 0.121 0.000 2.686 65 F HA 0.485 4.333 4.527 -1.132 0.000 0.311 65 F C -0.543 175.352 175.800 0.159 0.000 1.128 65 F CA -1.331 56.718 58.000 0.081 0.000 0.946 65 F CB 1.239 40.231 39.000 -0.013 0.000 1.336 65 F HN 0.136 nan 8.300 nan 0.000 0.457 66 E N 1.319 121.722 120.200 0.338 0.000 2.175 66 E HA 0.512 4.184 4.350 -1.129 0.000 0.278 66 E C -2.132 174.760 176.600 0.487 0.000 0.969 66 E CA -0.761 55.814 56.400 0.291 0.000 0.796 66 E CB 1.537 31.342 29.700 0.174 0.000 1.104 66 E HN 0.605 nan 8.360 nan 0.000 0.395 67 F N 5.273 125.417 119.950 0.323 0.000 2.562 67 F HA 0.296 4.137 4.527 -1.144 0.000 0.319 67 F C -0.243 175.691 175.800 0.223 0.000 1.154 67 F CA -0.914 57.235 58.000 0.247 0.000 0.931 67 F CB 1.103 40.197 39.000 0.156 0.000 1.198 67 F HN 0.598 nan 8.300 nan 0.000 0.444 68 N N 4.222 122.654 118.700 -0.448 0.000 2.707 68 N HA -0.197 3.866 4.740 -1.129 0.000 0.253 68 N C 0.865 176.302 175.510 -0.121 0.000 0.998 68 N CA 1.786 54.597 53.050 -0.398 0.000 0.751 68 N CB -0.961 37.110 38.487 -0.694 0.000 0.920 68 N HN 1.600 nan 8.380 nan 0.000 0.539 69 G N -1.426 107.357 108.800 -0.028 0.000 2.176 69 G HA2 -0.334 2.948 3.960 -1.129 0.000 0.253 69 G HA3 -0.334 2.948 3.960 -1.129 0.000 0.253 69 G C 0.002 174.914 174.900 0.021 0.000 0.979 69 G CA 0.698 45.799 45.100 0.001 0.000 0.641 69 G HN 0.760 nan 8.290 nan 0.000 0.530 70 K N 0.108 120.551 120.400 0.072 0.000 2.259 70 K HA 0.621 4.263 4.320 -1.129 0.000 0.252 70 K C 0.073 176.653 176.600 -0.033 0.000 0.936 70 K CA -1.098 55.174 56.287 -0.024 0.000 0.810 70 K CB 1.170 33.614 32.500 -0.093 0.000 1.143 70 K HN 0.170 nan 8.250 nan 0.000 0.427 71 R N 3.342 123.735 120.500 -0.179 0.000 2.298 71 R HA 0.236 3.899 4.340 -1.129 0.000 0.310 71 R C -1.248 174.745 176.300 -0.512 0.000 1.068 71 R CA -0.092 55.894 56.100 -0.189 0.000 0.957 71 R CB 0.327 30.574 30.300 -0.089 0.000 1.003 71 R HN 0.375 nan 8.270 nan 0.000 0.454 72 F N 3.538 123.182 119.950 -0.510 0.000 2.507 72 F HA 0.432 4.253 4.527 -1.177 0.000 0.327 72 F C -0.285 175.225 175.800 -0.483 0.000 1.068 72 F CA -0.747 56.858 58.000 -0.657 0.000 0.965 72 F CB 1.022 39.438 39.000 -0.972 0.000 1.192 72 F HN 0.319 nan 8.300 nan 0.000 0.476 73 F N 1.119 121.094 119.950 0.041 0.000 2.399 73 F HA 0.471 4.332 4.527 -1.110 0.000 0.342 73 F C 1.011 176.929 175.800 0.196 0.000 1.106 73 F CA -1.427 56.612 58.000 0.065 0.000 1.196 73 F CB -0.101 38.930 39.000 0.052 0.000 1.163 73 F HN 0.472 nan 8.300 nan 0.000 0.547 74 G N 0.789 109.811 108.800 0.370 0.000 2.684 74 G HA2 0.399 3.682 3.960 -1.129 0.000 0.255 74 G HA3 0.399 3.682 3.960 -1.129 0.000 0.255 74 G C -0.964 174.104 174.900 0.279 0.000 1.219 74 G CA -0.330 44.968 45.100 0.331 0.000 0.901 74 G HN 0.647 nan 8.290 nan 0.000 0.548 75 V N -0.610 119.441 119.914 0.228 0.000 2.962 75 V HA 0.619 4.062 4.120 -1.129 0.000 0.313 75 V C -0.714 175.465 176.094 0.142 0.000 1.099 75 V CA -1.114 61.289 62.300 0.172 0.000 0.971 75 V CB 2.191 34.154 31.823 0.233 0.000 1.028 75 V HN 0.771 nan 8.190 nan 0.000 0.430 76 K N 3.889 124.336 120.400 0.078 0.000 2.183 76 K HA 0.708 4.351 4.320 -1.129 0.000 0.274 76 K C -1.351 175.305 176.600 0.093 0.000 1.009 76 K CA -0.496 55.829 56.287 0.064 0.000 0.888 76 K CB 1.890 34.239 32.500 -0.251 0.000 1.078 76 K HN 0.477 nan 8.250 nan 0.000 0.459 77 V N 4.373 124.398 119.914 0.186 0.000 2.483 77 V HA 0.289 3.731 4.120 -1.129 0.000 0.297 77 V C -1.169 175.028 176.094 0.172 0.000 1.027 77 V CA -0.946 61.458 62.300 0.174 0.000 0.855 77 V CB 1.437 33.396 31.823 0.227 0.000 0.995 77 V HN 0.519 nan 8.190 nan 0.000 0.424 78 L N 8.724 130.008 121.223 0.101 0.000 2.345 78 L HA 0.722 4.384 4.340 -1.129 0.000 0.274 78 L C -2.680 174.219 176.870 0.048 0.000 0.999 78 L CA -2.031 52.873 54.840 0.105 0.000 0.849 78 L CB 1.744 43.845 42.059 0.070 0.000 1.220 78 L HN 0.349 nan 8.230 nan 0.000 0.422 79 P HA 0.303 nan 4.420 nan 0.000 0.268 79 P C -0.711 176.610 177.300 0.036 0.000 1.205 79 P CA 0.209 63.346 63.100 0.062 0.000 0.771 79 P CB 0.574 32.321 31.700 0.078 0.000 0.858 80 I N -1.718 118.867 120.570 0.026 0.000 3.279 80 I HA 0.648 4.140 4.170 -1.129 0.000 0.315 80 I C -1.042 175.078 176.117 0.004 0.000 1.187 80 I CA -1.413 59.885 61.300 -0.005 0.000 0.953 80 I CB 2.315 40.279 38.000 -0.061 0.000 1.279 80 I HN -0.109 nan 8.210 nan 0.000 0.465 81 K N 2.690 123.081 120.400 -0.015 0.000 2.221 81 K HA 0.609 4.251 4.320 -1.129 0.000 0.258 81 K C -1.043 175.519 176.600 -0.063 0.000 0.944 81 K CA -0.498 55.770 56.287 -0.032 0.000 0.823 81 K CB 2.402 34.886 32.500 -0.026 0.000 1.113 81 K HN 0.578 nan 8.250 nan 0.000 0.431 82 I N 3.874 124.389 120.570 -0.090 0.000 2.315 82 I HA 0.228 3.720 4.170 -1.129 0.000 0.291 82 I C -0.004 176.017 176.117 -0.159 0.000 1.006 82 I CA -0.534 60.691 61.300 -0.125 0.000 1.265 82 I CB 0.568 38.483 38.000 -0.142 0.000 1.387 82 I HN 0.202 nan 8.210 nan 0.000 0.475 83 L N 8.032 129.169 121.223 -0.144 0.000 2.264 83 L HA 0.550 4.212 4.340 -1.129 0.000 0.287 83 L C -0.492 176.269 176.870 -0.182 0.000 1.039 83 L CA -0.223 54.530 54.840 -0.145 0.000 0.829 83 L CB 0.464 42.468 42.059 -0.091 0.000 1.211 83 L HN 0.507 nan 8.230 nan 0.000 0.427 84 I N 2.769 123.183 120.570 -0.261 0.000 2.439 84 I HA 0.463 3.955 4.170 -1.129 0.000 0.285 84 I C 1.044 177.030 176.117 -0.217 0.000 1.021 84 I CA -0.363 60.764 61.300 -0.288 0.000 1.091 84 I CB 1.702 39.378 38.000 -0.539 0.000 1.242 84 I HN 0.795 nan 8.210 nan 0.000 0.439 85 G N 6.234 114.959 108.800 -0.126 0.000 2.651 85 G HA2 -0.343 2.939 3.960 -1.129 0.000 0.315 85 G HA3 -0.343 2.939 3.960 -1.129 0.000 0.315 85 G C 0.592 175.447 174.900 -0.075 0.000 1.258 85 G CA 0.528 45.581 45.100 -0.077 0.000 1.002 85 G HN 0.661 nan 8.290 nan 0.000 0.551 86 N N 1.724 120.388 118.700 -0.059 0.000 2.268 86 N HA 0.125 4.187 4.740 -1.129 0.000 0.204 86 N C 0.360 175.835 175.510 -0.058 0.000 1.124 86 N CA 0.424 53.445 53.050 -0.048 0.000 0.838 86 N CB 0.463 38.934 38.487 -0.027 0.000 0.994 86 N HN 0.500 nan 8.380 nan 0.000 0.489 87 K N 0.897 121.239 120.400 -0.097 0.000 2.143 87 K HA 0.309 3.952 4.320 -1.129 0.000 0.272 87 K C -0.221 176.299 176.600 -0.132 0.000 1.001 87 K CA -0.217 56.005 56.287 -0.109 0.000 0.915 87 K CB 1.285 33.693 32.500 -0.153 0.000 1.047 87 K HN -0.189 nan 8.250 nan 0.000 0.458 88 K N 3.029 123.374 120.400 -0.092 0.000 2.449 88 K HA 0.375 4.017 4.320 -1.129 0.000 0.257 88 K C -0.844 175.708 176.600 -0.081 0.000 0.989 88 K CA -0.205 56.031 56.287 -0.084 0.000 0.916 88 K CB 0.923 33.394 32.500 -0.048 0.000 1.136 88 K HN 0.366 nan 8.250 nan 0.000 0.439 89 I N 2.273 122.777 120.570 -0.110 0.000 2.378 89 I HA 0.152 3.645 4.170 -1.129 0.000 0.291 89 I C -0.158 175.905 176.117 -0.090 0.000 0.992 89 I CA -0.897 60.343 61.300 -0.100 0.000 1.154 89 I CB 1.411 39.333 38.000 -0.131 0.000 1.315 89 I HN 0.429 nan 8.210 nan 0.000 0.448 90 D N 5.414 125.758 120.400 -0.093 0.000 2.458 90 D HA 0.366 4.329 4.640 -1.129 0.000 0.243 90 D C 0.312 176.546 176.300 -0.110 0.000 1.146 90 D CA 0.555 54.517 54.000 -0.063 0.000 0.877 90 D CB 1.453 42.224 40.800 -0.048 0.000 1.176 90 D HN 0.814 nan 8.370 nan 0.000 0.461 91 G N -0.412 108.418 108.800 0.050 0.000 2.706 91 G HA2 0.712 3.994 3.960 -1.129 0.000 0.307 91 G HA3 0.712 3.994 3.960 -1.129 0.000 0.307 91 G C -1.886 173.115 174.900 0.168 0.000 1.307 91 G CA -0.264 44.911 45.100 0.125 0.000 0.790 91 G HN 0.632 nan 8.290 nan 0.000 0.503 92 A N -0.957 121.913 122.820 0.084 0.000 2.594 92 A HA 0.739 4.381 4.320 -1.129 0.000 0.295 92 A C -1.230 176.303 177.584 -0.085 0.000 1.071 92 A CA -0.563 51.475 52.037 0.001 0.000 0.685 92 A CB 1.076 20.072 19.000 -0.006 0.000 1.285 92 A HN 0.746 nan 8.150 nan 0.000 0.405 93 I N 1.523 122.023 120.570 -0.117 0.000 2.396 93 I HA 0.481 3.973 4.170 -1.129 0.000 0.292 93 I C -0.219 175.824 176.117 -0.123 0.000 0.999 93 I CA -0.628 60.565 61.300 -0.178 0.000 1.310 93 I CB 1.663 39.489 38.000 -0.289 0.000 1.404 93 I HN 0.554 nan 8.210 nan 0.000 0.496 94 V N 4.684 124.517 119.914 -0.134 0.000 2.656 94 V HA 0.761 4.203 4.120 -1.129 0.000 0.307 94 V C -0.694 175.348 176.094 -0.086 0.000 1.051 94 V CA -0.552 61.700 62.300 -0.080 0.000 0.893 94 V CB 1.764 33.525 31.823 -0.104 0.000 0.999 94 V HN 0.421 nan 8.190 nan 0.000 0.426 95 V N 4.489 124.362 119.914 -0.068 0.000 2.841 95 V HA 0.563 4.006 4.120 -1.129 0.000 0.310 95 V C -2.540 173.505 176.094 -0.081 0.000 1.090 95 V CA -1.991 60.254 62.300 -0.092 0.000 0.930 95 V CB 2.581 34.336 31.823 -0.113 0.000 1.014 95 V HN 0.838 nan 8.190 nan 0.000 0.425 96 P HA 0.087 nan 4.420 nan 0.000 0.267 96 P C 0.645 177.880 177.300 -0.108 0.000 1.200 96 P CA -0.032 63.025 63.100 -0.072 0.000 0.772 96 P CB 0.675 32.327 31.700 -0.081 0.000 0.855 97 K N 2.288 122.654 120.400 -0.056 0.000 2.074 97 K HA -0.162 3.480 4.320 -1.129 0.000 0.209 97 K C 0.397 176.896 176.600 -0.168 0.000 1.048 97 K CA 1.498 57.749 56.287 -0.060 0.000 0.926 97 K CB 0.047 32.548 32.500 0.002 0.000 0.713 97 K HN 0.206 nan 8.250 nan 0.000 0.444 98 K N 1.901 122.119 120.400 -0.303 0.000 2.367 98 K HA 0.130 3.773 4.320 -1.129 0.000 0.263 98 K C -1.023 175.170 176.600 -0.679 0.000 1.000 98 K CA -0.235 55.762 56.287 -0.483 0.000 0.891 98 K CB 1.647 33.842 32.500 -0.510 0.000 1.117 98 K HN 0.326 nan 8.250 nan 0.000 0.443 99 T N -0.184 113.980 114.554 -0.650 0.000 2.924 99 T HA 0.480 4.152 4.350 -1.129 0.000 0.291 99 T C 0.347 174.614 174.700 -0.722 0.000 1.045 99 T CA -0.519 61.194 62.100 -0.644 0.000 1.015 99 T CB 0.868 69.506 68.868 -0.382 0.000 1.103 99 T HN 0.396 nan 8.240 nan 0.000 0.496 100 Y N 0.019 120.238 120.300 -0.136 0.000 2.481 100 Y HA 0.320 4.190 4.550 -1.133 0.000 0.247 100 Y C 0.723 176.674 175.900 0.085 0.000 1.151 100 Y CA -0.518 57.575 58.100 -0.012 0.000 1.238 100 Y CB -0.100 38.388 38.460 0.046 0.000 1.179 100 Y HN 1.030 nan 8.280 nan 0.000 0.524 101 H N -4.928 114.186 119.070 0.075 0.000 2.917 101 H HA 0.635 4.513 4.556 -1.130 0.000 0.299 101 H C -0.988 174.357 175.328 0.029 0.000 1.418 101 H CA -1.325 54.756 56.048 0.054 0.000 1.138 101 H CB 0.378 30.181 29.762 0.068 0.000 1.830 101 H HN -0.221 nan 8.280 nan 0.000 0.514 102 S N 0.108 115.900 115.700 0.152 0.000 2.652 102 S HA 0.593 4.385 4.470 -1.129 0.000 0.270 102 S C -0.356 174.380 174.600 0.227 0.000 1.243 102 S CA -0.380 57.883 58.200 0.104 0.000 0.999 102 S CB 1.309 64.562 63.200 0.088 0.000 0.973 102 S HN 0.690 nan 8.310 nan 0.000 0.544 103 S N 0.316 116.112 115.700 0.161 0.000 2.548 103 S HA 0.276 4.068 4.470 -1.129 0.000 0.286 103 S C 0.624 175.313 174.600 0.148 0.000 1.098 103 S CA -0.722 57.581 58.200 0.171 0.000 0.930 103 S CB 1.092 64.362 63.200 0.117 0.000 1.070 103 S HN 0.777 nan 8.310 nan 0.000 0.480 104 E N 3.113 123.384 120.200 0.119 0.000 2.482 104 E HA 0.001 3.673 4.350 -1.129 0.000 0.196 104 E C 0.077 176.711 176.600 0.056 0.000 1.047 104 E CA 0.384 56.841 56.400 0.095 0.000 0.869 104 E CB -0.080 29.664 29.700 0.074 0.000 0.836 104 E HN 0.480 nan 8.360 nan 0.000 0.520 105 I N 3.125 123.722 120.570 0.046 0.000 2.336 105 I HA 0.343 3.836 4.170 -1.129 0.000 0.292 105 I C 0.612 176.709 176.117 -0.033 0.000 0.991 105 I CA -1.409 59.894 61.300 0.006 0.000 1.227 105 I CB 0.911 38.922 38.000 0.019 0.000 1.366 105 I HN 0.044 nan 8.210 nan 0.000 0.466 106 I N 2.539 123.049 120.570 -0.101 0.000 2.693 106 I HA 0.623 4.115 4.170 -1.129 0.000 0.303 106 I C -0.350 175.678 176.117 -0.147 0.000 1.025 106 I CA -0.727 60.461 61.300 -0.186 0.000 1.086 106 I CB 2.168 39.920 38.000 -0.412 0.000 1.268 106 I HN 0.434 nan 8.210 nan 0.000 0.440 107 E N 4.991 125.103 120.200 -0.147 0.000 2.151 107 E HA 0.505 4.178 4.350 -1.129 0.000 0.275 107 E C -1.104 175.412 176.600 -0.139 0.000 0.936 107 E CA -0.811 55.523 56.400 -0.110 0.000 0.777 107 E CB 2.267 31.919 29.700 -0.080 0.000 1.108 107 E HN 0.399 nan 8.360 nan 0.000 0.401 108 I N 4.748 125.251 120.570 -0.112 0.000 2.441 108 I HA 0.412 3.905 4.170 -1.129 0.000 0.295 108 I C 0.283 176.356 176.117 -0.074 0.000 0.994 108 I CA -0.829 60.406 61.300 -0.109 0.000 1.144 108 I CB 1.094 39.036 38.000 -0.097 0.000 1.314 108 I HN 0.512 nan 8.210 nan 0.000 0.445 109 I N 2.467 122.991 120.570 -0.076 0.000 2.693 109 I HA 1.003 4.495 4.170 -1.129 0.000 0.303 109 I C -0.445 175.721 176.117 0.083 0.000 1.025 109 I CA -0.588 60.696 61.300 -0.028 0.000 1.086 109 I CB 2.244 40.137 38.000 -0.178 0.000 1.268 109 I HN 0.608 nan 8.210 nan 0.000 0.440 110 A N 4.167 127.059 122.820 0.119 0.000 2.599 110 A HA 0.768 4.410 4.320 -1.129 0.000 0.290 110 A C -2.638 174.888 177.584 -0.096 0.000 1.101 110 A CA -1.146 50.857 52.037 -0.057 0.000 0.674 110 A CB 1.053 20.002 19.000 -0.085 0.000 1.277 110 A HN 0.539 nan 8.150 nan 0.000 0.419 111 P HA 0.026 nan 4.420 nan 0.000 0.226 111 P C 0.306 177.579 177.300 -0.045 0.000 1.153 111 P CA 1.188 64.115 63.100 -0.287 0.000 0.777 111 P CB -0.031 31.360 31.700 -0.516 0.000 0.794 112 M N -2.554 117.009 119.600 -0.063 0.000 2.691 112 M HA 0.454 4.257 4.480 -1.129 0.000 0.293 112 M C -0.782 175.395 176.300 -0.204 0.000 1.259 112 M CA -1.464 53.787 55.300 -0.082 0.000 0.827 112 M CB 1.514 34.039 32.600 -0.125 0.000 1.753 112 M HN -0.431 nan 8.290 nan 0.000 0.465 113 K N 1.416 121.521 120.400 -0.491 0.000 2.315 113 K HA 0.337 3.980 4.320 -1.129 0.000 0.291 113 K C 0.460 176.852 176.600 -0.346 0.000 1.074 113 K CA -0.161 55.654 56.287 -0.787 0.000 0.936 113 K CB 0.144 31.994 32.500 -1.083 0.000 1.049 113 K HN 0.774 nan 8.250 nan 0.000 0.471 114 L N 3.842 124.962 121.223 -0.171 0.000 2.093 114 L HA -0.140 3.522 4.340 -1.129 0.000 0.208 114 L C 2.284 179.176 176.870 0.037 0.000 1.085 114 L CA 1.215 56.090 54.840 0.059 0.000 0.755 114 L CB -0.263 41.855 42.059 0.098 0.000 0.904 114 L HN 0.644 nan 8.230 nan 0.000 0.435 115 R N -0.201 120.266 120.500 -0.054 0.000 2.096 115 R HA -0.195 3.467 4.340 -1.129 0.000 0.235 115 R C 2.202 178.456 176.300 -0.077 0.000 1.127 115 R CA 1.504 57.580 56.100 -0.040 0.000 0.968 115 R CB -0.162 30.109 30.300 -0.049 0.000 0.861 115 R HN 0.442 nan 8.270 nan 0.000 0.440 116 E N 0.159 120.269 120.200 -0.150 0.000 2.051 116 E HA -0.143 3.529 4.350 -1.129 0.000 0.189 116 E C 1.881 178.344 176.600 -0.228 0.000 0.979 116 E CA 0.651 56.950 56.400 -0.168 0.000 0.803 116 E CB 0.305 29.892 29.700 -0.189 0.000 0.761 116 E HN 0.168 nan 8.360 nan 0.000 0.451 117 Q N -0.678 118.906 119.800 -0.360 0.000 2.172 117 Q HA -0.089 3.574 4.340 -1.129 0.000 0.200 117 Q C 1.000 176.501 176.000 -0.831 0.000 0.964 117 Q CA 1.036 56.442 55.803 -0.661 0.000 0.855 117 Q CB 0.155 28.316 28.738 -0.963 0.000 0.918 117 Q HN 0.333 nan 8.270 nan 0.000 0.444 118 F N -0.301 119.603 119.950 -0.077 0.000 2.724 118 F HA 0.289 4.137 4.527 -1.131 0.000 0.310 118 F C 0.409 176.177 175.800 -0.053 0.000 1.107 118 F CA -0.873 57.090 58.000 -0.061 0.000 1.218 118 F CB 0.136 39.097 39.000 -0.064 0.000 1.042 118 F HN -0.056 nan 8.300 nan 0.000 0.540 119 N N 2.090 120.809 118.700 0.032 0.000 2.725 119 N HA -0.200 3.863 4.740 -1.129 0.000 0.251 119 N C -0.665 174.865 175.510 0.033 0.000 1.031 119 N CA 0.403 53.462 53.050 0.014 0.000 0.720 119 N CB -0.924 37.567 38.487 0.007 0.000 0.930 119 N HN 0.304 nan 8.380 nan 0.000 0.543 120 L N 0.603 121.850 121.223 0.040 0.000 2.349 120 L HA 0.278 3.940 4.340 -1.129 0.000 0.275 120 L C 1.105 177.981 176.870 0.010 0.000 1.115 120 L CA -0.189 54.668 54.840 0.028 0.000 0.820 120 L CB 0.891 42.969 42.059 0.032 0.000 1.135 120 L HN 0.142 nan 8.230 nan 0.000 0.445 121 K N 0.485 120.889 120.400 0.006 0.000 2.350 121 K HA 0.457 4.100 4.320 -1.129 0.000 0.241 121 K C -1.166 175.436 176.600 0.002 0.000 0.994 121 K CA -1.069 55.220 56.287 0.003 0.000 0.839 121 K CB 1.599 34.101 32.500 0.002 0.000 1.244 121 K HN 0.225 nan 8.250 nan 0.000 0.443 122 D N 0.330 120.731 120.400 0.003 0.000 2.493 122 D HA 0.161 4.124 4.640 -1.129 0.000 0.240 122 D C 1.171 177.472 176.300 0.002 0.000 1.142 122 D CA 2.108 56.110 54.000 0.003 0.000 0.872 122 D CB 0.677 41.480 40.800 0.005 0.000 1.173 122 D HN 0.874 nan 8.370 nan 0.000 0.467 123 G N 2.335 111.135 108.800 0.000 0.000 2.258 123 G HA2 -0.248 3.034 3.960 -1.129 0.000 0.233 123 G HA3 -0.248 3.034 3.960 -1.129 0.000 0.233 123 G C 0.116 175.014 174.900 -0.003 0.000 1.006 123 G CA -0.167 44.933 45.100 -0.001 0.000 0.620 123 G HN 0.541 nan 8.290 nan 0.000 0.511 124 D N 0.618 121.016 120.400 -0.004 0.000 2.443 124 D HA 0.419 4.382 4.640 -1.129 0.000 0.239 124 D C 0.497 176.788 176.300 -0.014 0.000 1.136 124 D CA 0.269 54.264 54.000 -0.007 0.000 0.879 124 D CB 1.657 42.454 40.800 -0.005 0.000 1.195 124 D HN 0.204 nan 8.370 nan 0.000 0.443 125 V N 3.936 123.840 119.914 -0.017 0.000 2.398 125 V HA 0.409 3.851 4.120 -1.129 0.000 0.286 125 V C 0.550 176.623 176.094 -0.035 0.000 1.026 125 V CA -0.564 61.722 62.300 -0.022 0.000 0.868 125 V CB 0.914 32.727 31.823 -0.016 0.000 0.982 125 V HN 0.367 nan 8.190 nan 0.000 0.443 126 I N 2.312 122.855 120.570 -0.046 0.000 3.264 126 I HA 0.769 4.262 4.170 -1.129 0.000 0.309 126 I C -0.615 175.464 176.117 -0.062 0.000 1.099 126 I CA -1.165 60.096 61.300 -0.065 0.000 0.989 126 I CB 2.397 40.344 38.000 -0.088 0.000 1.250 126 I HN 0.361 nan 8.210 nan 0.000 0.478 127 K N 1.986 122.342 120.400 -0.074 0.000 2.395 127 K HA 0.733 4.376 4.320 -1.129 0.000 0.247 127 K C -1.168 175.388 176.600 -0.075 0.000 0.973 127 K CA -0.781 55.470 56.287 -0.060 0.000 0.828 127 K CB 2.955 35.428 32.500 -0.046 0.000 1.272 127 K HN 0.727 nan 8.250 nan 0.000 0.439 128 I N -1.211 119.322 120.570 -0.062 0.000 2.730 128 I HA 0.547 4.039 4.170 -1.129 0.000 0.298 128 I C -1.555 174.541 176.117 -0.035 0.000 1.089 128 I CA -1.329 59.929 61.300 -0.069 0.000 1.041 128 I CB 1.745 39.682 38.000 -0.106 0.000 1.235 128 I HN 0.361 nan 8.210 nan 0.000 0.423 129 L N 6.207 127.413 121.223 -0.029 0.000 2.305 129 L HA 0.702 4.364 4.340 -1.129 0.000 0.284 129 L C -1.119 175.760 176.870 0.015 0.000 1.013 129 L CA -0.223 54.621 54.840 0.006 0.000 0.819 129 L CB 1.273 43.334 42.059 0.003 0.000 1.227 129 L HN 0.580 nan 8.230 nan 0.000 0.417 130 I N 4.305 124.911 120.570 0.060 0.000 2.582 130 I HA 0.386 3.878 4.170 -1.129 0.000 0.292 130 I C -0.365 175.873 176.117 0.201 0.000 1.066 130 I CA -0.989 60.362 61.300 0.086 0.000 1.053 130 I CB 1.891 39.887 38.000 -0.007 0.000 1.241 130 I HN 0.414 nan 8.210 nan 0.000 0.421 131 K N 3.930 124.450 120.400 0.199 0.000 2.383 131 K HA 0.395 4.037 4.320 -1.129 0.000 0.286 131 K C 0.206 177.011 176.600 0.341 0.000 1.051 131 K CA -0.080 56.333 56.287 0.210 0.000 0.974 131 K CB 1.290 33.879 32.500 0.149 0.000 0.968 131 K HN 0.902 nan 8.250 nan 0.000 0.475 132 G N 0.000 108.931 108.800 0.219 0.000 5.446 132 G HA2 0.000 3.282 3.960 -1.129 0.000 0.244 132 G HA3 0.000 3.282 3.960 -1.129 0.000 0.244 132 G CA 0.000 45.122 45.100 0.037 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925