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 2zuq_1_A DATA FIRST_RESID 10 DATA SEQUENCE QGRGAWLLMA FTALALELTA LWFQHVMLLK PSVLCIYERV ALFGVLGAAL DATA SEQUENCE IGAIAPKTPL RYVAMVIWLY SAFRGVQLTY EHTMLQLYPS PFATcDFMVX DATA SEQUENCE XXXXLPLDKW VPQVFVASGD cAERQWDFLG LEMPQWLLGI FIAYLIVAVL DATA SEQUENCE VVI 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.074 176.000 0.123 0.000 1.003 10 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 10 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 11 G N 0.639 109.521 108.800 0.137 0.000 3.356 11 G HA2 0.302 4.262 3.960 -0.000 0.000 0.178 11 G HA3 0.302 4.262 3.960 -0.000 0.000 0.178 11 G C 0.192 175.206 174.900 0.189 0.000 1.175 11 G CA -0.365 44.812 45.100 0.128 0.000 0.840 11 G HN 0.351 nan 8.290 nan 0.000 0.658 12 R N -0.021 120.548 120.500 0.115 0.000 2.297 12 R HA 0.115 4.454 4.340 -0.000 0.000 0.197 12 R C 2.143 178.524 176.300 0.135 0.000 0.943 12 R CA 0.712 56.882 56.100 0.116 0.000 1.038 12 R CB 0.278 30.612 30.300 0.057 0.000 0.957 12 R HN 0.456 nan 8.270 nan 0.000 0.484 13 G N 0.376 109.239 108.800 0.104 0.000 2.564 13 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.212 13 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.212 13 G C 1.249 176.173 174.900 0.041 0.000 1.199 13 G CA 0.422 45.557 45.100 0.059 0.000 0.832 13 G HN 0.276 nan 8.290 nan 0.000 0.565 14 A N -0.878 121.929 122.820 -0.022 0.000 2.292 14 A HA 0.092 4.412 4.320 -0.000 0.000 0.209 14 A C 1.629 178.937 177.584 -0.460 0.000 1.209 14 A CA 1.112 53.020 52.037 -0.216 0.000 0.746 14 A CB -0.600 18.235 19.000 -0.276 0.000 0.764 14 A HN 0.581 nan 8.150 nan 0.000 0.492 15 W N -2.439 118.818 121.300 -0.072 0.000 4.271 15 W HA 0.283 4.943 4.660 -0.000 0.000 0.208 15 W C 1.614 178.166 176.519 0.054 0.000 0.940 15 W CA -0.213 57.101 57.345 -0.052 0.000 2.040 15 W CB -0.402 29.014 29.460 -0.075 0.000 0.875 15 W HN 0.047 nan 8.180 nan 0.000 0.877 16 L N 1.253 122.649 121.223 0.287 0.000 2.351 16 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 16 L C 2.227 179.212 176.870 0.192 0.000 1.127 16 L CA 0.781 55.748 54.840 0.211 0.000 0.786 16 L CB -0.427 41.715 42.059 0.138 0.000 0.914 16 L HN 0.101 nan 8.230 nan 0.000 0.443 17 L N -0.899 120.413 121.223 0.148 0.000 2.023 17 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 17 L C 2.308 179.299 176.870 0.202 0.000 1.073 17 L CA 1.790 56.713 54.840 0.139 0.000 0.745 17 L CB -0.267 41.827 42.059 0.059 0.000 0.900 17 L HN 0.124 nan 8.230 nan 0.000 0.435 18 M N -0.097 119.610 119.600 0.179 0.000 2.159 18 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 18 M C 2.282 178.730 176.300 0.246 0.000 1.063 18 M CA 1.794 57.217 55.300 0.204 0.000 1.110 18 M CB -1.032 31.795 32.600 0.377 0.000 1.374 18 M HN 0.384 nan 8.290 nan 0.000 0.411 19 A N -0.973 122.036 122.820 0.316 0.000 1.940 19 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 19 A C 2.152 179.886 177.584 0.250 0.000 1.176 19 A CA 1.505 53.715 52.037 0.290 0.000 0.631 19 A CB -1.061 18.115 19.000 0.294 0.000 0.814 19 A HN 0.494 nan 8.150 nan 0.000 0.446 20 F N 0.302 120.318 119.950 0.110 0.000 2.163 20 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 20 F C 2.565 178.400 175.800 0.060 0.000 1.094 20 F CA 1.965 60.010 58.000 0.075 0.000 1.290 20 F CB -0.577 38.456 39.000 0.054 0.000 1.017 20 F HN 0.196 nan 8.300 nan 0.000 0.483 21 T N -0.362 114.272 114.554 0.133 0.000 2.881 21 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 21 T C 1.978 176.662 174.700 -0.026 0.000 1.068 21 T CA 1.215 63.339 62.100 0.039 0.000 1.131 21 T CB -0.465 68.467 68.868 0.107 0.000 0.871 21 T HN 0.333 nan 8.240 nan 0.000 0.479 22 A N 0.124 122.947 122.820 0.006 0.000 2.072 22 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 22 A C 2.156 179.663 177.584 -0.129 0.000 1.156 22 A CA 0.557 52.575 52.037 -0.032 0.000 0.701 22 A CB -0.399 18.628 19.000 0.044 0.000 0.816 22 A HN 0.548 nan 8.150 nan 0.000 0.458 23 L N -0.851 120.271 121.223 -0.169 0.000 2.240 23 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 23 L C 2.362 179.053 176.870 -0.299 0.000 1.106 23 L CA 0.743 55.453 54.840 -0.216 0.000 0.793 23 L CB -0.170 41.736 42.059 -0.254 0.000 0.927 23 L HN 0.374 nan 8.230 nan 0.000 0.446 24 A N -0.902 121.688 122.820 -0.383 0.000 2.281 24 A HA 0.235 4.555 4.320 -0.000 0.000 0.231 24 A C 1.417 178.877 177.584 -0.207 0.000 1.317 24 A CA 0.554 52.396 52.037 -0.326 0.000 0.959 24 A CB -0.286 18.523 19.000 -0.317 0.000 0.900 24 A HN 0.437 nan 8.150 nan 0.000 0.497 25 L N -3.537 117.575 121.223 -0.184 0.000 1.906 25 L HA 0.123 4.462 4.340 -0.000 0.000 0.169 25 L C 1.907 178.708 176.870 -0.116 0.000 1.261 25 L CA 0.128 54.875 54.840 -0.156 0.000 1.110 25 L CB -0.313 41.618 42.059 -0.213 0.000 2.318 25 L HN 0.288 nan 8.230 nan 0.000 0.489 26 E N 0.903 121.006 120.200 -0.161 0.000 2.204 26 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 26 E C 2.049 178.640 176.600 -0.016 0.000 0.990 26 E CA 1.154 57.462 56.400 -0.153 0.000 0.821 26 E CB 0.187 29.672 29.700 -0.358 0.000 0.750 26 E HN 0.395 nan 8.360 nan 0.000 0.477 27 L N -0.263 120.952 121.223 -0.014 0.000 2.202 27 L HA -0.064 4.275 4.340 -0.000 0.000 0.205 27 L C 2.449 179.355 176.870 0.061 0.000 1.083 27 L CA 0.781 55.648 54.840 0.045 0.000 0.790 27 L CB -0.380 41.680 42.059 0.002 0.000 0.942 27 L HN 0.089 nan 8.230 nan 0.000 0.452 28 T N 0.633 115.183 114.554 -0.006 0.000 2.653 28 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 28 T C 2.034 176.875 174.700 0.234 0.000 1.035 28 T CA 1.714 63.819 62.100 0.010 0.000 1.154 28 T CB -0.350 68.502 68.868 -0.027 0.000 0.862 28 T HN 0.452 nan 8.240 nan 0.000 0.441 29 A N 0.985 123.971 122.820 0.277 0.000 1.883 29 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 29 A C 2.354 180.204 177.584 0.444 0.000 1.186 29 A CA 1.362 53.655 52.037 0.426 0.000 0.624 29 A CB -0.974 18.128 19.000 0.171 0.000 0.822 29 A HN 0.482 nan 8.150 nan 0.000 0.444 30 L N -2.358 119.041 121.223 0.293 0.000 2.131 30 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 30 L C 2.403 179.480 176.870 0.345 0.000 1.092 30 L CA 1.295 56.321 54.840 0.310 0.000 0.759 30 L CB -0.308 41.915 42.059 0.273 0.000 0.903 30 L HN 0.756 nan 8.230 nan 0.000 0.435 31 W N 0.599 121.921 121.300 0.036 0.000 2.304 31 W HA -0.307 4.353 4.660 -0.000 0.000 0.315 31 W C 2.173 178.631 176.519 -0.102 0.000 1.233 31 W CA 1.918 59.199 57.345 -0.107 0.000 1.261 31 W CB -0.704 28.550 29.460 -0.343 0.000 1.150 31 W HN 0.064 nan 8.180 nan 0.000 0.494 32 F N 0.307 120.307 119.950 0.084 0.000 2.069 32 F HA -0.330 4.197 4.527 -0.000 0.000 0.298 32 F C 2.637 178.360 175.800 -0.128 0.000 1.113 32 F CA 2.137 60.082 58.000 -0.092 0.000 1.214 32 F CB -1.465 37.538 39.000 0.006 0.000 0.978 32 F HN -0.122 nan 8.300 nan 0.000 0.474 33 Q N -0.585 119.275 119.800 0.099 0.000 2.118 33 Q HA -0.259 4.081 4.340 -0.000 0.000 0.211 33 Q C 1.628 177.394 176.000 -0.390 0.000 0.998 33 Q CA 2.437 58.116 55.803 -0.206 0.000 0.872 33 Q CB -0.322 28.183 28.738 -0.388 0.000 0.925 33 Q HN 0.588 nan 8.270 nan 0.000 0.414 34 H N -2.937 116.128 119.070 -0.009 0.000 2.855 34 H HA 0.158 4.713 4.556 -0.000 0.000 0.259 34 H C 1.471 176.730 175.328 -0.115 0.000 0.972 34 H CA 0.547 56.575 56.048 -0.033 0.000 1.213 34 H CB 0.664 30.431 29.762 0.010 0.000 1.451 34 H HN 0.211 nan 8.280 nan 0.000 0.484 35 V N -1.594 118.207 119.914 -0.187 0.000 2.484 35 V HA 0.087 4.207 4.120 -0.000 0.000 0.236 35 V C 1.461 177.347 176.094 -0.348 0.000 1.062 35 V CA 0.670 62.758 62.300 -0.354 0.000 1.081 35 V CB -0.177 31.212 31.823 -0.724 0.000 0.751 35 V HN 0.218 nan 8.190 nan 0.000 0.484 36 M N 1.132 120.444 119.600 -0.480 0.000 2.654 36 M HA 0.347 4.827 4.480 -0.000 0.000 0.217 36 M C 0.492 176.776 176.300 -0.027 0.000 1.183 36 M CA -0.099 55.062 55.300 -0.233 0.000 0.991 36 M CB -0.313 32.140 32.600 -0.244 0.000 1.749 36 M HN 0.439 nan 8.290 nan 0.000 0.475 37 L N 2.383 123.574 121.223 -0.053 0.000 2.951 37 L HA -0.190 4.150 4.340 -0.000 0.000 0.293 37 L C -0.121 176.772 176.870 0.039 0.000 1.040 37 L CA 0.465 55.296 54.840 -0.015 0.000 1.005 37 L CB -0.329 41.712 42.059 -0.029 0.000 1.470 37 L HN 0.404 nan 8.230 nan 0.000 0.446 38 L N 3.973 125.237 121.223 0.067 0.000 3.546 38 L HA -0.325 4.015 4.340 -0.000 0.000 0.668 38 L C 1.137 178.012 176.870 0.008 0.000 1.139 38 L CA 0.650 55.523 54.840 0.055 0.000 1.122 38 L CB -0.604 41.516 42.059 0.102 0.000 1.545 38 L HN 0.734 nan 8.230 nan 0.000 0.851 39 K N 1.459 121.863 120.400 0.008 0.000 2.141 39 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 39 K C -1.177 175.432 176.600 0.016 0.000 1.045 39 K CA 0.096 56.376 56.287 -0.011 0.000 0.971 39 K CB -0.074 32.426 32.500 0.000 0.000 0.795 39 K HN 0.388 nan 8.250 nan 0.000 0.459 40 P HA -0.135 nan 4.420 nan 0.000 0.274 40 P C -0.053 177.291 177.300 0.074 0.000 1.224 40 P CA 0.740 63.881 63.100 0.068 0.000 0.803 40 P CB 0.846 32.584 31.700 0.062 0.000 0.876 41 S N -0.873 114.890 115.700 0.105 0.000 3.792 41 S HA 0.132 4.602 4.470 -0.000 0.000 0.229 41 S C 0.945 175.627 174.600 0.137 0.000 1.118 41 S CA 0.820 59.085 58.200 0.109 0.000 0.877 41 S CB -0.636 62.638 63.200 0.123 0.000 1.077 41 S HN 0.270 nan 8.310 nan 0.000 0.546 42 V N 2.468 122.452 119.914 0.116 0.000 0.690 42 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 42 V C 1.646 177.798 176.094 0.096 0.000 0.784 42 V CA 1.916 64.252 62.300 0.060 0.000 3.100 42 V CB -1.824 30.004 31.823 0.008 0.000 0.191 42 V HN 0.620 nan 8.190 nan 0.000 0.092 43 L N -0.063 121.248 121.223 0.145 0.000 2.552 43 L HA 0.021 4.361 4.340 -0.000 0.000 0.227 43 L C 2.482 179.468 176.870 0.193 0.000 1.146 43 L CA 1.171 56.103 54.840 0.155 0.000 0.858 43 L CB -0.483 41.675 42.059 0.166 0.000 0.969 43 L HN 0.872 nan 8.230 nan 0.000 0.451 44 C N 1.358 120.760 119.300 0.170 0.000 2.403 44 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 44 C C 2.781 177.802 174.990 0.051 0.000 1.248 44 C CA 1.440 60.488 59.018 0.050 0.000 1.762 44 C CB -0.589 27.168 27.740 0.028 0.000 2.014 44 C HN 0.663 nan 8.230 nan 0.000 0.486 45 I N -1.612 119.003 120.570 0.074 0.000 2.202 45 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 45 I C 2.365 178.462 176.117 -0.034 0.000 1.091 45 I CA 1.870 63.166 61.300 -0.008 0.000 1.368 45 I CB -1.385 36.603 38.000 -0.019 0.000 1.058 45 I HN 0.267 nan 8.210 nan 0.000 0.410 46 Y N 1.648 121.910 120.300 -0.064 0.000 2.241 46 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 46 Y C 2.535 178.400 175.900 -0.058 0.000 1.166 46 Y CA 2.241 60.310 58.100 -0.053 0.000 1.203 46 Y CB -0.281 38.162 38.460 -0.028 0.000 0.977 46 Y HN 0.363 nan 8.280 nan 0.000 0.529 47 E N -1.074 119.180 120.200 0.090 0.000 2.170 47 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 47 E C 2.217 178.835 176.600 0.031 0.000 0.981 47 E CA 0.193 56.604 56.400 0.019 0.000 0.830 47 E CB -0.008 29.684 29.700 -0.013 0.000 0.775 47 E HN 0.424 nan 8.360 nan 0.000 0.470 48 R N 0.639 121.134 120.500 -0.007 0.000 2.097 48 R HA -0.171 4.168 4.340 -0.000 0.000 0.236 48 R C 2.440 178.739 176.300 -0.002 0.000 1.135 48 R CA 1.523 57.595 56.100 -0.048 0.000 0.934 48 R CB -0.803 29.486 30.300 -0.019 0.000 0.846 48 R HN 0.045 nan 8.270 nan 0.000 0.431 49 V N 1.339 121.283 119.914 0.049 0.000 2.277 49 V HA -0.362 3.758 4.120 -0.000 0.000 0.253 49 V C 2.540 178.743 176.094 0.181 0.000 1.067 49 V CA 2.131 64.529 62.300 0.163 0.000 1.047 49 V CB -0.931 30.892 31.823 0.000 0.000 0.649 49 V HN 0.530 nan 8.190 nan 0.000 0.447 50 A N -0.858 122.031 122.820 0.116 0.000 1.927 50 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 50 A C 2.248 179.985 177.584 0.256 0.000 1.185 50 A CA 2.346 54.474 52.037 0.152 0.000 0.639 50 A CB -0.580 18.408 19.000 -0.019 0.000 0.820 50 A HN 0.523 nan 8.150 nan 0.000 0.451 51 L N -2.156 119.169 121.223 0.170 0.000 2.156 51 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 51 L C 1.951 178.818 176.870 -0.004 0.000 1.095 51 L CA 0.736 55.575 54.840 -0.002 0.000 0.770 51 L CB -0.288 41.637 42.059 -0.225 0.000 0.914 51 L HN 0.394 nan 8.230 nan 0.000 0.439 52 F N -0.400 119.638 119.950 0.147 0.000 2.699 52 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 52 F C 2.153 178.047 175.800 0.157 0.000 1.154 52 F CA 0.746 58.837 58.000 0.152 0.000 1.457 52 F CB -0.870 38.240 39.000 0.183 0.000 1.106 52 F HN -0.022 nan 8.300 nan 0.000 0.585 53 G N -0.601 108.387 108.800 0.314 0.000 2.441 53 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.212 53 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.212 53 G C 1.787 176.842 174.900 0.259 0.000 1.164 53 G CA 0.648 45.913 45.100 0.276 0.000 0.811 53 G HN 0.176 nan 8.290 nan 0.000 0.535 54 V N 1.360 121.410 119.914 0.227 0.000 2.332 54 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 54 V C 2.800 179.024 176.094 0.217 0.000 1.055 54 V CA 1.155 63.559 62.300 0.173 0.000 1.038 54 V CB -0.590 31.310 31.823 0.129 0.000 0.651 54 V HN 0.282 nan 8.190 nan 0.000 0.450 55 L N 0.175 121.530 121.223 0.220 0.000 1.952 55 L HA -0.267 4.073 4.340 -0.000 0.000 0.231 55 L C 2.701 179.734 176.870 0.271 0.000 1.088 55 L CA 2.510 57.500 54.840 0.251 0.000 0.802 55 L CB -1.642 40.586 42.059 0.282 0.000 0.903 55 L HN 0.484 nan 8.230 nan 0.000 0.439 56 G N -0.647 108.298 108.800 0.241 0.000 2.830 56 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.230 56 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.230 56 G C 1.608 176.636 174.900 0.214 0.000 1.172 56 G CA 2.199 47.415 45.100 0.193 0.000 0.764 56 G HN 0.653 nan 8.290 nan 0.000 0.640 57 A N 0.882 123.885 122.820 0.304 0.000 1.870 57 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 57 A C 2.928 180.795 177.584 0.472 0.000 1.224 57 A CA 3.533 55.827 52.037 0.428 0.000 0.650 57 A CB -1.230 18.184 19.000 0.689 0.000 0.836 57 A HN 1.401 nan 8.150 nan 0.000 0.454 58 A N -0.767 122.492 122.820 0.731 0.000 1.841 58 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 58 A C 2.257 180.079 177.584 0.397 0.000 1.195 58 A CA 1.563 54.105 52.037 0.841 0.000 0.611 58 A CB -0.821 18.691 19.000 0.853 0.000 0.835 58 A HN 0.974 nan 8.150 nan 0.000 0.443 59 L N -0.693 120.699 121.223 0.282 0.000 2.189 59 L HA -0.177 4.162 4.340 -0.000 0.000 0.214 59 L C 2.055 178.949 176.870 0.041 0.000 1.097 59 L CA 1.686 56.622 54.840 0.160 0.000 0.764 59 L CB -0.187 41.967 42.059 0.158 0.000 0.900 59 L HN 0.465 nan 8.230 nan 0.000 0.436 60 I N -0.956 119.604 120.570 -0.016 0.000 2.494 60 I HA -0.028 4.142 4.170 -0.000 0.000 0.250 60 I C 2.523 178.420 176.117 -0.367 0.000 1.112 60 I CA 0.815 62.036 61.300 -0.130 0.000 1.438 60 I CB -0.747 37.205 38.000 -0.081 0.000 1.111 60 I HN 0.275 nan 8.210 nan 0.000 0.431 61 G N 0.877 109.247 108.800 -0.716 0.000 2.462 61 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 61 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 61 G C 1.562 175.715 174.900 -1.244 0.000 1.121 61 G CA 1.028 45.070 45.100 -1.763 0.000 0.758 61 G HN 0.468 nan 8.290 nan 0.000 0.559 62 A N 0.606 123.159 122.820 -0.446 0.000 2.109 62 A HA 0.473 4.792 4.320 -0.000 0.000 0.220 62 A C 0.810 178.331 177.584 -0.105 0.000 1.613 62 A CA -0.182 51.790 52.037 -0.109 0.000 0.620 62 A CB -0.523 18.539 19.000 0.103 0.000 1.212 62 A HN 0.180 nan 8.150 nan 0.000 0.508 63 I N 0.908 121.449 120.570 -0.048 0.000 3.015 63 I HA 0.126 4.295 4.170 -0.000 0.000 0.309 63 I C 1.080 177.156 176.117 -0.069 0.000 1.229 63 I CA 1.533 62.812 61.300 -0.036 0.000 1.430 63 I CB -0.742 37.253 38.000 -0.009 0.000 1.347 63 I HN 0.804 nan 8.210 nan 0.000 0.544 64 A N 6.100 128.888 122.820 -0.054 0.000 2.136 64 A HA -0.164 4.155 4.320 -0.000 0.000 0.274 64 A C -1.308 176.217 177.584 -0.098 0.000 1.388 64 A CA -0.013 51.987 52.037 -0.061 0.000 0.741 64 A CB -1.516 17.453 19.000 -0.053 0.000 1.173 64 A HN 0.664 nan 8.150 nan 0.000 0.329 65 P HA -0.230 nan 4.420 nan 0.000 0.209 65 P C 1.573 178.766 177.300 -0.179 0.000 1.080 65 P CA 2.359 65.371 63.100 -0.147 0.000 0.971 65 P CB 0.112 31.774 31.700 -0.064 0.000 0.768 66 K N -4.402 115.938 120.400 -0.099 0.000 2.494 66 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 66 K C 1.092 177.681 176.600 -0.018 0.000 1.338 66 K CA 1.073 57.331 56.287 -0.050 0.000 0.935 66 K CB 0.630 33.104 32.500 -0.043 0.000 1.514 66 K HN 0.018 nan 8.250 nan 0.000 0.490 67 T N -0.594 113.952 114.554 -0.014 0.000 3.310 67 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 67 T C -2.099 172.608 174.700 0.012 0.000 0.842 67 T CA -0.184 61.930 62.100 0.023 0.000 0.815 67 T CB 0.120 68.999 68.868 0.017 0.000 1.247 67 T HN 0.057 nan 8.240 nan 0.000 0.697 68 P HA 0.245 nan 4.420 nan 0.000 0.216 68 P C 1.511 178.796 177.300 -0.024 0.000 1.154 68 P CA 0.387 63.440 63.100 -0.079 0.000 0.857 68 P CB 0.011 31.662 31.700 -0.082 0.000 0.787 69 L N 0.361 121.561 121.223 -0.038 0.000 2.275 69 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 69 L C 2.426 179.255 176.870 -0.068 0.000 1.119 69 L CA 1.356 56.163 54.840 -0.054 0.000 0.790 69 L CB -0.891 41.109 42.059 -0.098 0.000 0.919 69 L HN -0.196 nan 8.230 nan 0.000 0.443 70 R N -2.123 118.349 120.500 -0.046 0.000 2.193 70 R HA -0.186 4.154 4.340 -0.000 0.000 0.229 70 R C 1.923 178.268 176.300 0.075 0.000 1.110 70 R CA 1.559 57.619 56.100 -0.066 0.000 0.988 70 R CB -0.388 29.935 30.300 0.038 0.000 0.871 70 R HN 0.426 nan 8.270 nan 0.000 0.458 71 Y N -0.573 119.702 120.300 -0.042 0.000 2.337 71 Y HA -0.154 4.396 4.550 -0.000 0.000 0.293 71 Y C 2.328 178.232 175.900 0.006 0.000 1.123 71 Y CA 0.538 58.637 58.100 -0.001 0.000 1.201 71 Y CB 0.184 38.642 38.460 -0.003 0.000 1.011 71 Y HN -0.166 nan 8.280 nan 0.000 0.545 72 V N -0.271 119.720 119.914 0.128 0.000 2.244 72 V HA -0.343 3.777 4.120 -0.000 0.000 0.244 72 V C 2.511 178.641 176.094 0.059 0.000 1.042 72 V CA 1.813 64.154 62.300 0.069 0.000 1.006 72 V CB -1.255 30.582 31.823 0.023 0.000 0.641 72 V HN 0.460 nan 8.190 nan 0.000 0.446 73 A N -0.296 122.510 122.820 -0.023 0.000 1.971 73 A HA -0.319 4.001 4.320 -0.000 0.000 0.222 73 A C 2.202 179.910 177.584 0.207 0.000 1.182 73 A CA 2.436 54.455 52.037 -0.031 0.000 0.649 73 A CB -0.549 18.141 19.000 -0.517 0.000 0.818 73 A HN 0.456 nan 8.150 nan 0.000 0.458 74 M N -1.070 118.633 119.600 0.171 0.000 2.082 74 M HA -0.131 4.349 4.480 -0.000 0.000 0.258 74 M C 2.280 178.741 176.300 0.268 0.000 1.071 74 M CA 1.756 57.180 55.300 0.207 0.000 1.103 74 M CB -1.710 30.919 32.600 0.048 0.000 1.307 74 M HN 0.273 nan 8.290 nan 0.000 0.409 75 V N 0.340 120.370 119.914 0.194 0.000 2.358 75 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 75 V C 2.306 178.557 176.094 0.261 0.000 1.047 75 V CA 1.384 63.799 62.300 0.192 0.000 1.035 75 V CB -0.292 31.608 31.823 0.128 0.000 0.658 75 V HN 0.442 nan 8.190 nan 0.000 0.452 76 I N -0.778 119.944 120.570 0.254 0.000 2.493 76 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 76 I C 2.026 178.379 176.117 0.392 0.000 1.160 76 I CA 1.440 62.910 61.300 0.284 0.000 1.445 76 I CB -0.273 37.846 38.000 0.198 0.000 1.086 76 I HN 0.596 nan 8.210 nan 0.000 0.433 77 W N 1.027 122.467 121.300 0.234 0.000 3.077 77 W HA -0.009 4.651 4.660 -0.000 0.000 0.245 77 W C 1.281 177.934 176.519 0.224 0.000 1.316 77 W CA 0.432 57.927 57.345 0.250 0.000 1.537 77 W CB 0.190 29.827 29.460 0.295 0.000 1.131 77 W HN 0.204 nan 8.180 nan 0.000 0.695 78 L N -0.935 120.528 121.223 0.400 0.000 2.433 78 L HA -0.083 4.257 4.340 -0.000 0.000 0.200 78 L C 2.216 179.258 176.870 0.287 0.000 1.059 78 L CA 0.395 55.416 54.840 0.300 0.000 0.835 78 L CB -0.812 41.392 42.059 0.242 0.000 1.076 78 L HN -0.205 nan 8.230 nan 0.000 0.481 79 Y N 1.601 122.019 120.300 0.197 0.000 2.062 79 Y HA -0.316 4.234 4.550 -0.000 0.000 0.272 79 Y C 2.818 178.872 175.900 0.257 0.000 1.117 79 Y CA 2.289 60.517 58.100 0.214 0.000 1.095 79 Y CB -0.329 38.231 38.460 0.167 0.000 0.985 79 Y HN 0.217 nan 8.280 nan 0.000 0.479 80 S N 0.295 116.244 115.700 0.415 0.000 2.584 80 S HA -0.068 4.402 4.470 -0.000 0.000 0.240 80 S C 1.743 176.444 174.600 0.167 0.000 0.975 80 S CA 0.578 58.934 58.200 0.260 0.000 0.949 80 S CB -0.719 62.689 63.200 0.347 0.000 0.761 80 S HN 0.565 nan 8.310 nan 0.000 0.536 81 A N 1.634 124.569 122.820 0.191 0.000 1.871 81 A HA 0.285 4.605 4.320 -0.000 0.000 0.211 81 A C 1.768 179.409 177.584 0.093 0.000 1.207 81 A CA 0.669 52.851 52.037 0.241 0.000 0.620 81 A CB -0.964 18.161 19.000 0.209 0.000 0.860 81 A HN 0.560 nan 8.150 nan 0.000 0.450 82 F N 0.741 120.654 119.950 -0.061 0.000 2.126 82 F HA -0.171 4.355 4.527 -0.000 0.000 0.299 82 F C 2.273 177.929 175.800 -0.241 0.000 1.096 82 F CA 1.903 59.824 58.000 -0.132 0.000 1.255 82 F CB -0.167 38.759 39.000 -0.123 0.000 0.997 82 F HN 0.023 nan 8.300 nan 0.000 0.479 83 R N 1.147 121.338 120.500 -0.515 0.000 2.080 83 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 83 R C 2.591 178.535 176.300 -0.594 0.000 1.137 83 R CA 1.461 57.187 56.100 -0.624 0.000 0.943 83 R CB -1.728 28.308 30.300 -0.440 0.000 0.846 83 R HN 0.539 nan 8.270 nan 0.000 0.431 84 G N 0.502 108.920 108.800 -0.637 0.000 2.599 84 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 84 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 84 G C 1.650 175.911 174.900 -1.066 0.000 1.193 84 G CA 1.437 45.721 45.100 -1.359 0.000 0.778 84 G HN 0.246 nan 8.290 nan 0.000 0.589 85 V N 2.121 121.635 119.914 -0.666 0.000 2.231 85 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 85 V C 3.091 178.992 176.094 -0.321 0.000 1.054 85 V CA 2.778 64.862 62.300 -0.361 0.000 1.015 85 V CB -0.845 30.852 31.823 -0.209 0.000 0.638 85 V HN 0.804 nan 8.190 nan 0.000 0.444 86 Q N -0.248 119.278 119.800 -0.456 0.000 2.181 86 Q HA -0.183 4.156 4.340 -0.000 0.000 0.205 86 Q C 2.163 178.053 176.000 -0.184 0.000 0.980 86 Q CA 1.906 57.509 55.803 -0.332 0.000 0.862 86 Q CB -0.440 27.991 28.738 -0.511 0.000 0.905 86 Q HN 0.569 nan 8.270 nan 0.000 0.429 87 L N 1.488 122.553 121.223 -0.264 0.000 2.005 87 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 87 L C 2.906 179.711 176.870 -0.108 0.000 1.072 87 L CA 2.080 56.814 54.840 -0.177 0.000 0.744 87 L CB -1.473 40.471 42.059 -0.193 0.000 0.895 87 L HN 0.509 nan 8.230 nan 0.000 0.433 88 T N -3.141 111.305 114.554 -0.181 0.000 2.915 88 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 88 T C 1.759 176.458 174.700 -0.000 0.000 1.071 88 T CA 1.009 63.050 62.100 -0.098 0.000 1.132 88 T CB -0.621 68.195 68.868 -0.087 0.000 0.878 88 T HN 0.391 nan 8.240 nan 0.000 0.479 89 Y N 2.999 123.224 120.300 -0.125 0.000 2.114 89 Y HA -0.096 4.454 4.550 -0.000 0.000 0.284 89 Y C 2.693 178.548 175.900 -0.075 0.000 1.119 89 Y CA 1.928 59.968 58.100 -0.100 0.000 1.108 89 Y CB -0.290 38.091 38.460 -0.132 0.000 0.995 89 Y HN 0.420 nan 8.280 nan 0.000 0.491 90 E N -1.001 119.125 120.200 -0.123 0.000 2.085 90 E HA -0.364 3.986 4.350 -0.000 0.000 0.194 90 E C 1.982 178.478 176.600 -0.175 0.000 0.994 90 E CA 1.795 58.062 56.400 -0.222 0.000 0.801 90 E CB -1.031 28.618 29.700 -0.085 0.000 0.743 90 E HN 0.766 nan 8.360 nan 0.000 0.453 91 H N 0.376 119.341 119.070 -0.175 0.000 2.390 91 H HA -0.109 4.446 4.556 -0.000 0.000 0.298 91 H C 1.798 177.035 175.328 -0.153 0.000 1.106 91 H CA 2.329 58.290 56.048 -0.145 0.000 1.297 91 H CB 0.173 29.867 29.762 -0.113 0.000 1.375 91 H HN 0.166 nan 8.280 nan 0.000 0.509 92 T N 0.113 114.663 114.554 -0.007 0.000 2.735 92 T HA -0.120 4.230 4.350 -0.000 0.000 0.256 92 T C 2.029 176.641 174.700 -0.146 0.000 1.042 92 T CA 1.048 63.108 62.100 -0.066 0.000 1.147 92 T CB -0.107 68.698 68.868 -0.105 0.000 0.865 92 T HN 0.183 nan 8.240 nan 0.000 0.421 93 M N 1.008 120.412 119.600 -0.327 0.000 2.190 93 M HA -0.138 4.342 4.480 -0.000 0.000 0.252 93 M C 2.066 178.288 176.300 -0.131 0.000 1.076 93 M CA 1.447 56.548 55.300 -0.330 0.000 1.079 93 M CB -1.567 30.689 32.600 -0.575 0.000 1.303 93 M HN 0.193 nan 8.290 nan 0.000 0.412 94 L N -0.559 120.576 121.223 -0.148 0.000 2.784 94 L HA -0.226 4.114 4.340 -0.000 0.000 0.247 94 L C 1.726 178.550 176.870 -0.077 0.000 1.162 94 L CA 0.590 55.364 54.840 -0.110 0.000 0.881 94 L CB -0.138 41.814 42.059 -0.178 0.000 1.032 94 L HN 0.388 nan 8.230 nan 0.000 0.446 95 Q N -1.703 118.071 119.800 -0.044 0.000 2.619 95 Q HA 0.151 4.491 4.340 -0.000 0.000 0.230 95 Q C 1.564 177.557 176.000 -0.011 0.000 0.871 95 Q CA 0.355 56.139 55.803 -0.032 0.000 0.934 95 Q CB 0.047 28.768 28.738 -0.029 0.000 1.183 95 Q HN 0.362 nan 8.270 nan 0.000 0.631 96 L N -0.245 121.000 121.223 0.036 0.000 2.700 96 L HA 0.040 4.380 4.340 -0.000 0.000 0.240 96 L C -0.589 176.335 176.870 0.089 0.000 1.162 96 L CA 0.753 55.642 54.840 0.081 0.000 0.874 96 L CB -0.263 41.905 42.059 0.181 0.000 1.001 96 L HN 0.167 nan 8.230 nan 0.000 0.447 97 Y N -1.722 118.519 120.300 -0.099 0.000 2.637 97 Y HA 0.151 4.701 4.550 -0.000 0.000 0.278 97 Y C -2.687 173.150 175.900 -0.105 0.000 1.032 97 Y CA -1.790 56.252 58.100 -0.097 0.000 1.492 97 Y CB 0.264 38.663 38.460 -0.103 0.000 1.169 97 Y HN -0.092 nan 8.280 nan 0.000 0.476 98 P HA 0.321 nan 4.420 nan 0.000 0.282 98 P C -0.228 177.040 177.300 -0.053 0.000 1.249 98 P CA -0.383 62.691 63.100 -0.042 0.000 0.806 98 P CB 1.622 33.280 31.700 -0.069 0.000 0.984 99 S N 1.701 117.369 115.700 -0.055 0.000 2.457 99 S HA 0.381 4.851 4.470 -0.000 0.000 0.289 99 S C -1.748 172.738 174.600 -0.191 0.000 1.163 99 S CA -1.426 56.736 58.200 -0.063 0.000 1.078 99 S CB 0.606 63.830 63.200 0.039 0.000 0.987 99 S HN 0.159 nan 8.310 nan 0.000 0.482 100 P HA -0.178 nan 4.420 nan 0.000 0.220 100 P C 0.257 177.133 177.300 -0.705 0.000 1.146 100 P CA 1.578 64.302 63.100 -0.628 0.000 0.816 100 P CB -0.131 31.015 31.700 -0.923 0.000 0.764 101 F N -1.802 118.124 119.950 -0.040 0.000 2.298 101 F HA 0.394 4.921 4.527 -0.000 0.000 0.282 101 F C 1.925 177.692 175.800 -0.056 0.000 1.045 101 F CA 0.584 58.558 58.000 -0.044 0.000 1.280 101 F CB -1.207 37.768 39.000 -0.042 0.000 1.114 101 F HN -0.125 nan 8.300 nan 0.000 0.546 102 A N 0.548 123.433 122.820 0.108 0.000 6.082 102 A HA -0.176 4.144 4.320 -0.000 0.000 0.269 102 A C 0.915 178.503 177.584 0.006 0.000 2.078 102 A CA 1.871 53.913 52.037 0.008 0.000 0.711 102 A CB -1.761 17.216 19.000 -0.039 0.000 1.114 102 A HN 0.517 nan 8.150 nan 0.000 0.371 103 T N -3.797 110.727 114.554 -0.051 0.000 3.939 103 T HA 0.249 4.599 4.350 -0.000 0.000 0.285 103 T C 0.916 175.543 174.700 -0.122 0.000 0.828 103 T CA 1.400 63.457 62.100 -0.072 0.000 1.205 103 T CB -0.585 68.223 68.868 -0.100 0.000 0.943 103 T HN 2.689 nan 8.240 nan 0.000 0.427 104 c N 4.052 122.531 118.600 -0.202 0.000 4.521 104 c HA -0.024 4.546 4.570 -0.000 0.000 0.317 104 c C 0.028 173.711 174.090 -0.679 0.000 1.165 104 c CA 0.286 56.430 56.329 -0.309 0.000 2.281 104 c CB -2.248 40.184 42.510 -0.131 0.000 1.244 104 c HN 0.777 nan 8.230 nan 0.000 0.696 105 D N 0.262 120.205 120.400 -0.762 0.000 2.592 105 D HA 0.802 5.442 4.640 -0.000 0.000 0.259 105 D C 0.350 175.936 176.300 -1.191 0.000 1.144 105 D CA -0.164 53.255 54.000 -0.970 0.000 1.080 105 D CB 1.031 41.632 40.800 -0.332 0.000 1.225 105 D HN 0.383 nan 8.370 nan 0.000 0.619 106 F N -1.285 118.682 119.950 0.029 0.000 1.996 106 F HA 0.268 4.795 4.527 -0.000 0.000 0.215 106 F C 0.914 176.754 175.800 0.067 0.000 1.284 106 F CA -0.554 57.474 58.000 0.046 0.000 1.226 106 F CB -0.645 38.380 39.000 0.041 0.000 1.998 106 F HN 0.446 nan 8.300 nan 0.000 0.114 107 M N 1.117 120.903 119.600 0.311 0.000 7.319 107 M HA -0.185 4.295 4.480 -0.000 0.000 0.240 107 M C -0.490 175.915 176.300 0.175 0.000 0.480 107 M CA 0.796 56.214 55.300 0.197 0.000 1.311 107 M CB -1.585 31.111 32.600 0.161 0.000 0.421 107 M HN 0.416 nan 8.290 nan 0.000 0.219 115 P HA 0.241 nan 4.420 nan 0.000 0.280 115 P C 0.378 177.782 177.300 0.173 0.000 1.300 115 P CA -0.506 62.696 63.100 0.170 0.000 0.785 115 P CB 1.354 33.202 31.700 0.247 0.000 0.874 116 L N 3.299 124.631 121.223 0.182 0.000 1.938 116 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 116 L C 1.731 178.826 176.870 0.375 0.000 1.085 116 L CA 1.952 56.962 54.840 0.284 0.000 0.760 116 L CB -1.050 41.106 42.059 0.161 0.000 0.888 116 L HN 0.274 nan 8.230 nan 0.000 0.433 117 D N -0.380 120.173 120.400 0.255 0.000 2.133 117 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 117 D C 2.091 178.502 176.300 0.184 0.000 1.001 117 D CA 1.819 55.956 54.000 0.227 0.000 0.844 117 D CB 0.120 41.012 40.800 0.154 0.000 0.944 117 D HN 0.283 nan 8.370 nan 0.000 0.447 118 K N -0.244 120.237 120.400 0.135 0.000 1.975 118 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 118 K C 1.821 178.442 176.600 0.035 0.000 1.041 118 K CA 0.474 56.800 56.287 0.065 0.000 0.942 118 K CB -0.432 32.092 32.500 0.040 0.000 0.729 118 K HN 0.182 nan 8.250 nan 0.000 0.439 119 W N 1.559 122.796 121.300 -0.104 0.000 2.874 119 W HA 0.047 4.706 4.660 -0.000 0.000 0.242 119 W C -0.664 175.693 176.519 -0.270 0.000 1.285 119 W CA 0.839 58.081 57.345 -0.171 0.000 1.379 119 W CB -0.130 29.221 29.460 -0.181 0.000 1.137 119 W HN -0.205 nan 8.180 nan 0.000 0.683 120 V N 0.866 120.731 119.914 -0.083 0.000 3.023 120 V HA 0.102 4.222 4.120 -0.000 0.000 0.294 120 V C -1.665 174.467 176.094 0.064 0.000 1.324 120 V CA -0.905 61.351 62.300 -0.073 0.000 0.979 120 V CB 2.728 34.429 31.823 -0.203 0.000 1.093 120 V HN -0.374 nan 8.190 nan 0.000 0.434 121 P HA 0.040 nan 4.420 nan 0.000 0.214 121 P C 1.060 178.473 177.300 0.188 0.000 1.144 121 P CA 0.597 63.773 63.100 0.126 0.000 0.884 121 P CB 0.498 32.243 31.700 0.075 0.000 0.784 122 Q N -0.571 119.334 119.800 0.175 0.000 2.541 122 Q HA 0.012 4.352 4.340 -0.000 0.000 0.215 122 Q C 1.138 177.335 176.000 0.328 0.000 0.977 122 Q CA 0.584 56.528 55.803 0.234 0.000 0.934 122 Q CB 0.014 28.819 28.738 0.111 0.000 0.988 122 Q HN 0.010 nan 8.270 nan 0.000 0.521 123 V N -1.440 118.683 119.914 0.349 0.000 3.400 123 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 123 V C -0.340 176.043 176.094 0.482 0.000 1.617 123 V CA 0.003 62.556 62.300 0.421 0.000 1.044 123 V CB 0.496 32.604 31.823 0.476 0.000 0.858 123 V HN 0.191 nan 8.190 nan 0.000 0.425 124 F N -0.198 119.841 119.950 0.149 0.000 2.654 124 F HA 0.492 5.018 4.527 -0.000 0.000 0.303 124 F C 0.426 176.296 175.800 0.117 0.000 1.099 124 F CA -0.202 57.874 58.000 0.128 0.000 1.270 124 F CB 1.160 40.221 39.000 0.102 0.000 1.024 124 F HN -0.008 nan 8.300 nan 0.000 0.548 125 V N 0.913 120.975 119.914 0.246 0.000 2.539 125 V HA 0.781 4.901 4.120 -0.000 0.000 0.292 125 V C -0.294 175.884 176.094 0.140 0.000 1.045 125 V CA -0.425 61.978 62.300 0.172 0.000 0.945 125 V CB 1.496 33.405 31.823 0.143 0.000 0.993 125 V HN 0.091 nan 8.190 nan 0.000 0.464 126 A N 4.314 127.220 122.820 0.142 0.000 2.763 126 A HA 0.590 4.910 4.320 -0.000 0.000 0.325 126 A C 0.017 177.727 177.584 0.209 0.000 1.209 126 A CA 0.126 52.262 52.037 0.164 0.000 0.764 126 A CB 0.738 19.847 19.000 0.182 0.000 1.120 126 A HN 1.234 nan 8.150 nan 0.000 0.463 127 S N 1.202 116.988 115.700 0.144 0.000 2.514 127 S HA 0.469 4.939 4.470 -0.000 0.000 0.179 127 S C 0.478 175.178 174.600 0.167 0.000 1.409 127 S CA 0.074 58.332 58.200 0.096 0.000 1.138 127 S CB 0.191 63.359 63.200 -0.053 0.000 1.217 127 S HN 1.156 nan 8.310 nan 0.000 0.493 128 G N 1.939 110.937 108.800 0.330 0.000 2.663 128 G HA2 0.358 4.317 3.960 -0.000 0.000 0.320 128 G HA3 0.358 4.317 3.960 -0.000 0.000 0.320 128 G C 0.345 175.490 174.900 0.408 0.000 0.937 128 G CA -0.700 44.556 45.100 0.261 0.000 1.332 128 G HN 0.664 nan 8.290 nan 0.000 0.461 129 D N 0.188 120.775 120.400 0.311 0.000 2.325 129 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 129 D C 0.776 177.190 176.300 0.191 0.000 1.122 129 D CA -0.848 53.350 54.000 0.329 0.000 0.850 129 D CB -0.960 39.915 40.800 0.126 0.000 0.921 129 D HN 0.290 nan 8.370 nan 0.000 0.513 130 c N 0.071 118.750 118.600 0.132 0.000 2.592 130 c HA 0.145 4.715 4.570 -0.000 0.000 0.271 130 c C 0.764 174.882 174.090 0.047 0.000 0.964 130 c CA -0.671 55.695 56.329 0.062 0.000 2.771 130 c CB -2.742 39.789 42.510 0.035 0.000 1.632 130 c HN 0.699 nan 8.230 nan 0.000 0.394 131 A N 1.580 124.424 122.820 0.041 0.000 2.260 131 A HA 0.650 4.970 4.320 -0.000 0.000 0.308 131 A C 0.425 178.019 177.584 0.016 0.000 1.254 131 A CA -0.104 51.948 52.037 0.026 0.000 0.874 131 A CB 0.492 19.510 19.000 0.030 0.000 1.153 131 A HN 0.803 nan 8.150 nan 0.000 0.527 132 E N 1.529 121.730 120.200 0.002 0.000 2.773 132 E HA 0.173 4.523 4.350 -0.000 0.000 0.302 132 E C -0.198 176.399 176.600 -0.005 0.000 1.574 132 E CA 0.138 56.532 56.400 -0.009 0.000 1.775 132 E CB -0.610 29.077 29.700 -0.021 0.000 1.413 132 E HN 0.550 nan 8.360 nan 0.000 0.471 133 R N -0.527 119.979 120.500 0.010 0.000 2.561 133 R HA 0.583 4.923 4.340 -0.000 0.000 0.266 133 R C -1.426 174.905 176.300 0.050 0.000 1.091 133 R CA -0.858 55.254 56.100 0.020 0.000 0.927 133 R CB 0.731 31.038 30.300 0.012 0.000 1.240 133 R HN -0.067 nan 8.270 nan 0.000 0.449 134 Q N 1.990 121.827 119.800 0.061 0.000 2.268 134 Q HA 0.356 4.696 4.340 -0.000 0.000 0.266 134 Q C -1.337 174.731 176.000 0.113 0.000 1.006 134 Q CA -0.640 55.216 55.803 0.087 0.000 0.824 134 Q CB 1.586 30.339 28.738 0.024 0.000 1.306 134 Q HN 0.832 nan 8.270 nan 0.000 0.424 135 W N 2.652 123.869 121.300 -0.139 0.000 3.040 135 W HA 0.343 5.003 4.660 -0.000 0.000 0.444 135 W C -1.316 175.007 176.519 -0.327 0.000 0.793 135 W CA -0.702 56.502 57.345 -0.236 0.000 2.104 135 W CB -0.445 28.846 29.460 -0.281 0.000 1.060 135 W HN 0.473 nan 8.180 nan 0.000 0.842 136 D N 2.101 122.360 120.400 -0.234 0.000 2.389 136 D HA -0.003 4.636 4.640 -0.000 0.000 0.263 136 D C 0.177 176.446 176.300 -0.052 0.000 1.255 136 D CA 0.582 54.475 54.000 -0.179 0.000 0.914 136 D CB -0.024 40.729 40.800 -0.078 0.000 1.116 136 D HN -0.030 nan 8.370 nan 0.000 0.502 137 F N 2.037 121.986 119.950 -0.002 0.000 2.628 137 F HA -0.027 4.500 4.527 -0.000 0.000 0.362 137 F C 1.552 177.463 175.800 0.185 0.000 1.148 137 F CA -0.322 57.738 58.000 0.099 0.000 1.352 137 F CB 0.326 39.383 39.000 0.095 0.000 1.081 137 F HN 0.147 nan 8.300 nan 0.000 0.605 138 L N 2.821 124.239 121.223 0.325 0.000 3.981 138 L HA -0.162 4.178 4.340 -0.000 0.000 0.403 138 L C 0.971 177.868 176.870 0.045 0.000 1.192 138 L CA 1.122 56.105 54.840 0.239 0.000 0.910 138 L CB -1.715 40.591 42.059 0.411 0.000 2.088 138 L HN 1.154 nan 8.230 nan 0.000 0.769 139 G N -1.351 107.451 108.800 0.004 0.000 2.168 139 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 139 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 139 G C 0.008 174.805 174.900 -0.172 0.000 0.977 139 G CA 0.534 45.594 45.100 -0.066 0.000 0.659 139 G HN 0.669 nan 8.290 nan 0.000 0.533 140 L N 0.388 121.449 121.223 -0.269 0.000 2.436 140 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 140 L C 0.183 176.839 176.870 -0.356 0.000 0.974 140 L CA -0.872 53.690 54.840 -0.463 0.000 0.826 140 L CB 1.808 43.266 42.059 -1.001 0.000 1.291 140 L HN 0.241 nan 8.230 nan 0.000 0.406 141 E N 2.199 122.261 120.200 -0.231 0.000 2.374 141 E HA 0.129 4.479 4.350 -0.000 0.000 0.260 141 E C 0.746 177.305 176.600 -0.067 0.000 1.101 141 E CA -0.286 56.046 56.400 -0.113 0.000 0.907 141 E CB 1.166 30.823 29.700 -0.072 0.000 1.014 141 E HN 0.563 nan 8.360 nan 0.000 0.427 142 M N 3.086 122.694 119.600 0.014 0.000 2.151 142 M HA -0.207 4.273 4.480 -0.000 0.000 0.256 142 M C -1.029 175.270 176.300 -0.002 0.000 1.072 142 M CA 2.447 57.782 55.300 0.058 0.000 1.090 142 M CB -0.884 31.660 32.600 -0.093 0.000 1.294 142 M HN 0.442 nan 8.290 nan 0.000 0.415 143 P HA -0.203 nan 4.420 nan 0.000 0.220 143 P C 1.063 178.319 177.300 -0.073 0.000 1.144 143 P CA 1.517 64.498 63.100 -0.198 0.000 0.800 143 P CB -0.200 31.279 31.700 -0.368 0.000 0.772 144 Q N -1.482 118.272 119.800 -0.077 0.000 2.096 144 Q HA -0.101 4.239 4.340 -0.000 0.000 0.197 144 Q C 2.131 178.086 176.000 -0.074 0.000 0.964 144 Q CA 1.201 56.936 55.803 -0.114 0.000 0.838 144 Q CB -0.369 28.239 28.738 -0.217 0.000 0.906 144 Q HN 0.226 nan 8.270 nan 0.000 0.444 145 W N 0.547 121.822 121.300 -0.042 0.000 2.309 145 W HA -0.243 4.417 4.660 -0.000 0.000 0.326 145 W C 1.985 178.476 176.519 -0.045 0.000 1.222 145 W CA 0.343 57.661 57.345 -0.044 0.000 1.237 145 W CB -0.525 28.900 29.460 -0.058 0.000 1.180 145 W HN 0.132 nan 8.180 nan 0.000 0.456 146 L N 0.704 122.060 121.223 0.222 0.000 2.123 146 L HA -0.317 4.023 4.340 -0.000 0.000 0.217 146 L C 2.358 179.372 176.870 0.240 0.000 1.081 146 L CA 1.505 56.426 54.840 0.136 0.000 0.772 146 L CB -1.521 40.610 42.059 0.120 0.000 0.890 146 L HN 0.264 nan 8.230 nan 0.000 0.437 147 L N -0.009 121.308 121.223 0.157 0.000 2.013 147 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 147 L C 2.359 179.313 176.870 0.140 0.000 1.073 147 L CA 2.438 57.359 54.840 0.135 0.000 0.753 147 L CB -1.278 40.824 42.059 0.072 0.000 0.890 147 L HN 0.281 nan 8.230 nan 0.000 0.432 148 G N 0.897 109.767 108.800 0.117 0.000 2.434 148 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.214 148 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.214 148 G C 1.585 176.521 174.900 0.059 0.000 1.202 148 G CA 1.071 46.231 45.100 0.101 0.000 0.788 148 G HN 0.606 nan 8.290 nan 0.000 0.539 149 I N -2.071 118.499 120.570 0.000 0.000 2.399 149 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 149 I C 2.243 178.142 176.117 -0.364 0.000 1.146 149 I CA 1.393 62.577 61.300 -0.193 0.000 1.412 149 I CB -0.448 37.359 38.000 -0.320 0.000 1.076 149 I HN 0.101 nan 8.210 nan 0.000 0.432 150 F N 0.467 120.287 119.950 -0.217 0.000 2.512 150 F HA 0.177 4.703 4.527 -0.000 0.000 0.296 150 F C 2.128 177.877 175.800 -0.086 0.000 1.110 150 F CA 0.842 58.707 58.000 -0.226 0.000 1.446 150 F CB -0.117 38.775 39.000 -0.181 0.000 1.092 150 F HN 0.048 nan 8.300 nan 0.000 0.554 151 I N -0.489 120.158 120.570 0.129 0.000 2.439 151 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 151 I C 2.353 178.536 176.117 0.110 0.000 1.139 151 I CA 0.889 62.253 61.300 0.107 0.000 1.438 151 I CB -0.671 37.376 38.000 0.079 0.000 1.085 151 I HN 0.001 nan 8.210 nan 0.000 0.427 152 A N -0.507 122.369 122.820 0.094 0.000 2.255 152 A HA -0.078 4.242 4.320 -0.000 0.000 0.206 152 A C 1.569 179.345 177.584 0.320 0.000 1.193 152 A CA 1.126 53.251 52.037 0.147 0.000 0.794 152 A CB -0.569 18.496 19.000 0.109 0.000 0.794 152 A HN 0.441 nan 8.150 nan 0.000 0.481 153 Y N -2.584 117.670 120.300 -0.076 0.000 2.585 153 Y HA 0.197 4.747 4.550 -0.000 0.000 0.272 153 Y C 1.691 177.541 175.900 -0.084 0.000 1.119 153 Y CA -0.145 57.846 58.100 -0.182 0.000 1.255 153 Y CB -0.227 38.021 38.460 -0.354 0.000 1.284 153 Y HN 0.281 nan 8.280 nan 0.000 0.499 154 L N 0.942 122.272 121.223 0.178 0.000 2.095 154 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 154 L C 1.971 178.930 176.870 0.148 0.000 1.080 154 L CA 1.666 56.603 54.840 0.161 0.000 0.759 154 L CB -0.465 41.690 42.059 0.160 0.000 0.914 154 L HN 0.221 nan 8.230 nan 0.000 0.439 155 I N -4.261 116.387 120.570 0.130 0.000 3.059 155 I HA -0.019 4.151 4.170 -0.000 0.000 0.270 155 I C 1.809 177.990 176.117 0.107 0.000 1.238 155 I CA 0.319 61.681 61.300 0.103 0.000 1.478 155 I CB -0.468 37.581 38.000 0.081 0.000 1.097 155 I HN 0.028 nan 8.210 nan 0.000 0.455 156 V N 2.054 122.052 119.914 0.140 0.000 2.283 156 V HA -0.174 3.946 4.120 -0.000 0.000 0.222 156 V C 2.925 179.143 176.094 0.207 0.000 1.035 156 V CA 2.123 64.518 62.300 0.158 0.000 1.028 156 V CB -1.041 30.902 31.823 0.201 0.000 0.659 156 V HN 0.571 nan 8.190 nan 0.000 0.468 157 A N -0.416 122.668 122.820 0.440 0.000 1.771 157 A HA -0.342 3.978 4.320 -0.000 0.000 0.290 157 A C 2.228 179.928 177.584 0.194 0.000 3.024 157 A CA 3.528 55.840 52.037 0.459 0.000 0.911 157 A CB -1.547 17.824 19.000 0.618 0.000 0.802 157 A HN 0.372 nan 8.150 nan 0.000 0.514 158 V N -1.109 118.900 119.914 0.158 0.000 2.239 158 V HA -0.108 4.012 4.120 -0.000 0.000 0.236 158 V C 2.362 178.490 176.094 0.056 0.000 1.040 158 V CA 1.772 64.124 62.300 0.087 0.000 0.996 158 V CB -0.635 31.233 31.823 0.074 0.000 0.640 158 V HN 0.556 nan 8.190 nan 0.000 0.456 159 L N -0.019 121.238 121.223 0.058 0.000 2.622 159 L HA 0.000 4.340 4.340 -0.000 0.000 0.233 159 L C 0.900 177.785 176.870 0.025 0.000 1.156 159 L CA 0.570 55.432 54.840 0.036 0.000 0.866 159 L CB 0.170 42.252 42.059 0.038 0.000 0.980 159 L HN 0.310 nan 8.230 nan 0.000 0.448 160 V N -3.255 116.675 119.914 0.027 0.000 3.276 160 V HA 0.180 4.300 4.120 -0.000 0.000 0.319 160 V C 0.756 176.829 176.094 -0.035 0.000 1.476 160 V CA -0.073 62.227 62.300 -0.000 0.000 1.097 160 V CB 0.612 32.438 31.823 0.006 0.000 0.988 160 V HN 0.041 nan 8.190 nan 0.000 0.473 161 V N -0.001 119.895 119.914 -0.031 0.000 4.491 161 V HA 0.379 4.499 4.120 -0.000 0.000 0.164 161 V C 0.844 176.904 176.094 -0.057 0.000 1.146 161 V CA 0.567 62.821 62.300 -0.078 0.000 1.322 161 V CB 0.622 32.359 31.823 -0.143 0.000 1.741 161 V HN 0.398 nan 8.190 nan 0.000 0.542 162 I N 0.000 120.546 120.570 -0.041 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 162 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494