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 1ba8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.327 61.300 0.046 0.000 1.566 16 I CB 0.000 38.009 38.000 0.015 0.000 1.214 17 V N 5.390 125.337 119.914 0.056 0.000 2.417 17 V HA 0.497 4.567 4.120 -0.083 0.000 0.291 17 V C 0.492 176.618 176.094 0.054 0.000 1.024 17 V CA -0.374 61.957 62.300 0.051 0.000 0.861 17 V CB 1.469 33.323 31.823 0.051 0.000 0.985 17 V HN 0.861 nan 8.190 nan 0.000 0.436 18 E N 1.640 121.864 120.200 0.041 0.000 2.694 18 E HA -0.170 4.130 4.350 -0.083 0.000 0.272 18 E C 0.519 177.144 176.600 0.041 0.000 1.040 18 E CA 1.013 57.435 56.400 0.036 0.000 0.809 18 E CB -1.226 28.498 29.700 0.039 0.000 1.389 18 E HN 0.985 nan 8.360 nan 0.000 0.413 19 G N -0.707 108.114 108.800 0.034 0.000 2.702 19 G HA2 0.664 4.574 3.960 -0.083 0.000 0.254 19 G HA3 0.664 4.574 3.960 -0.083 0.000 0.254 19 G C -0.197 174.711 174.900 0.013 0.000 1.380 19 G CA 0.049 45.165 45.100 0.027 0.000 1.042 19 G HN 0.086 nan 8.290 nan 0.000 0.557 20 S N -0.865 114.836 115.700 0.001 0.000 2.667 20 S HA 0.485 4.905 4.470 -0.083 0.000 0.292 20 S C -1.393 173.197 174.600 -0.017 0.000 1.126 20 S CA -0.632 57.567 58.200 -0.001 0.000 0.881 20 S CB 1.791 64.994 63.200 0.005 0.000 1.132 20 S HN 0.509 nan 8.310 nan 0.000 0.492 21 D N 1.830 122.227 120.400 -0.005 0.000 2.382 21 D HA 0.480 5.070 4.640 -0.083 0.000 0.245 21 D C 0.203 176.507 176.300 0.007 0.000 1.120 21 D CA 0.052 54.047 54.000 -0.009 0.000 0.890 21 D CB 0.833 41.649 40.800 0.027 0.000 1.201 21 D HN 0.603 nan 8.370 nan 0.000 0.433 22 A N 2.432 125.249 122.820 -0.005 0.000 2.332 22 A HA 0.231 4.501 4.320 -0.083 0.000 0.258 22 A C 0.436 178.109 177.584 0.148 0.000 1.087 22 A CA -0.346 51.700 52.037 0.016 0.000 0.802 22 A CB 0.367 19.338 19.000 -0.048 0.000 1.042 22 A HN 0.536 nan 8.150 nan 0.000 0.489 23 E N 0.456 120.682 120.200 0.043 0.000 2.283 23 E HA 0.319 4.619 4.350 -0.083 0.000 0.267 23 E C -0.323 176.241 176.600 -0.060 0.000 1.045 23 E CA -0.668 55.729 56.400 -0.005 0.000 0.884 23 E CB 0.910 30.586 29.700 -0.040 0.000 1.106 23 E HN 0.488 nan 8.360 nan 0.000 0.408 24 I N 1.722 122.186 120.570 -0.176 0.000 2.710 24 I HA -0.069 4.051 4.170 -0.083 0.000 0.286 24 I C 1.498 177.575 176.117 -0.066 0.000 1.181 24 I CA 1.081 62.260 61.300 -0.202 0.000 1.430 24 I CB -0.040 37.848 38.000 -0.187 0.000 1.367 24 I HN 0.972 nan 8.210 nan 0.000 0.577 25 G N 5.256 114.052 108.800 -0.007 0.000 2.189 25 G HA2 -0.347 3.563 3.960 -0.083 0.000 0.267 25 G HA3 -0.347 3.563 3.960 -0.083 0.000 0.267 25 G C 1.028 175.791 174.900 -0.227 0.000 0.975 25 G CA 0.701 45.746 45.100 -0.091 0.000 0.644 25 G HN 0.640 nan 8.290 nan 0.000 0.537 26 M N -0.016 119.450 119.600 -0.224 0.000 2.229 26 M HA 0.150 4.580 4.480 -0.083 0.000 0.264 26 M C 1.431 177.396 176.300 -0.558 0.000 1.063 26 M CA 1.953 57.066 55.300 -0.312 0.000 1.114 26 M CB 0.184 32.663 32.600 -0.201 0.000 1.387 26 M HN 0.414 nan 8.290 nan 0.000 0.420 27 S N 0.013 115.330 115.700 -0.639 0.000 2.317 27 S HA 0.314 4.734 4.470 -0.083 0.000 0.144 27 S C -2.135 171.837 174.600 -1.047 0.000 1.660 27 S CA -1.315 56.262 58.200 -1.039 0.000 1.273 27 S CB 0.510 63.372 63.200 -0.563 0.000 1.330 27 S HN 0.109 nan 8.310 nan 0.000 0.395 28 P HA -0.002 nan 4.420 nan 0.000 0.225 28 P C 0.770 177.861 177.300 -0.348 0.000 1.148 28 P CA 0.776 63.528 63.100 -0.580 0.000 0.779 28 P CB -0.304 31.156 31.700 -0.400 0.000 0.780 29 W N -1.061 120.227 121.300 -0.020 0.000 3.290 29 W HA 0.387 5.002 4.660 -0.075 0.000 0.287 29 W C 0.500 177.043 176.519 0.041 0.000 1.288 29 W CA -0.617 56.727 57.345 -0.000 0.000 1.725 29 W CB -1.488 27.958 29.460 -0.023 0.000 1.103 29 W HN -0.159 nan 8.180 nan 0.000 0.670 30 Q N 2.274 122.092 119.800 0.029 0.000 2.289 30 Q HA 0.317 4.606 4.340 -0.083 0.000 0.273 30 Q C -0.787 175.350 176.000 0.229 0.000 1.029 30 Q CA 0.164 56.035 55.803 0.113 0.000 0.896 30 Q CB 0.912 29.605 28.738 -0.076 0.000 1.182 30 Q HN 0.125 nan 8.270 nan 0.000 0.385 31 V N 5.575 125.661 119.914 0.286 0.000 2.680 31 V HA 0.450 4.520 4.120 -0.083 0.000 0.309 31 V C -0.355 175.966 176.094 0.380 0.000 1.052 31 V CA -0.893 61.582 62.300 0.291 0.000 0.908 31 V CB 1.892 33.851 31.823 0.225 0.000 1.001 31 V HN 0.937 nan 8.190 nan 0.000 0.431 32 M N 4.862 124.629 119.600 0.278 0.000 2.129 32 M HA 0.531 4.961 4.480 -0.083 0.000 0.348 32 M C -1.426 174.974 176.300 0.166 0.000 1.116 32 M CA -0.512 54.904 55.300 0.194 0.000 1.022 32 M CB 0.948 33.444 32.600 -0.174 0.000 1.599 32 M HN 0.557 nan 8.290 nan 0.000 0.449 33 L N 5.853 127.191 121.223 0.191 0.000 2.278 33 L HA 0.380 4.670 4.340 -0.083 0.000 0.287 33 L C -1.290 175.704 176.870 0.206 0.000 1.072 33 L CA -0.192 54.748 54.840 0.166 0.000 0.819 33 L CB 0.578 42.711 42.059 0.123 0.000 1.176 33 L HN 0.671 nan 8.230 nan 0.000 0.435 34 F N 4.644 124.596 119.950 0.003 0.000 2.493 34 F HA 0.465 4.955 4.527 -0.062 0.000 0.329 34 F C 0.405 176.198 175.800 -0.012 0.000 1.126 34 F CA -0.603 57.386 58.000 -0.017 0.000 0.937 34 F CB 1.251 40.228 39.000 -0.038 0.000 1.146 34 F HN 0.396 nan 8.300 nan 0.000 0.442 35 R N 1.658 121.845 120.500 -0.522 0.000 2.650 35 R HA 0.321 4.611 4.340 -0.083 0.000 0.232 35 R C -0.261 175.734 176.300 -0.509 0.000 1.247 35 R CA -0.392 55.474 56.100 -0.389 0.000 1.061 35 R CB 0.736 30.849 30.300 -0.311 0.000 1.279 35 R HN 0.630 nan 8.270 nan 0.000 0.549 36 S N 1.648 117.264 115.700 -0.140 0.000 2.481 36 S HA 0.163 4.582 4.470 -0.083 0.000 0.282 36 S C -1.989 172.550 174.600 -0.102 0.000 1.243 36 S CA -1.503 56.633 58.200 -0.106 0.000 1.078 36 S CB 0.238 63.399 63.200 -0.065 0.000 0.916 36 S HN 0.280 nan 8.310 nan 0.000 0.495 37 P HA 0.076 nan 4.420 nan 0.000 0.267 37 P C -0.708 176.475 177.300 -0.196 0.000 1.200 37 P CA -0.096 62.938 63.100 -0.111 0.000 0.772 37 P CB 0.289 31.935 31.700 -0.089 0.000 0.855 38 Q N 2.053 121.738 119.800 -0.192 0.000 2.324 38 Q HA 0.131 4.421 4.340 -0.083 0.000 0.257 38 Q C 0.266 175.977 176.000 -0.483 0.000 1.080 38 Q CA 0.315 55.878 55.803 -0.399 0.000 0.907 38 Q CB 0.264 28.964 28.738 -0.064 0.000 1.274 38 Q HN 0.546 nan 8.270 nan 0.000 0.434 39 E N 1.333 121.091 120.200 -0.737 0.000 2.413 39 E HA 0.420 4.720 4.350 -0.083 0.000 0.277 39 E C -1.294 175.123 176.600 -0.305 0.000 0.958 39 E CA -1.108 55.081 56.400 -0.352 0.000 0.779 39 E CB 1.015 30.611 29.700 -0.173 0.000 1.278 39 E HN 0.261 nan 8.360 nan 0.000 0.456 40 L N 2.349 123.570 121.223 -0.002 0.000 2.361 40 L HA 0.145 4.435 4.340 -0.083 0.000 0.278 40 L C -0.394 176.504 176.870 0.046 0.000 1.113 40 L CA -0.119 54.783 54.840 0.104 0.000 0.849 40 L CB 0.593 42.733 42.059 0.136 0.000 1.155 40 L HN 0.795 nan 8.230 nan 0.000 0.452 41 L N 4.760 126.012 121.223 0.048 0.000 2.189 41 L HA 0.280 4.570 4.340 -0.083 0.000 0.199 41 L C 0.524 177.437 176.870 0.071 0.000 1.074 41 L CA 0.955 55.815 54.840 0.034 0.000 0.783 41 L CB 0.002 42.066 42.059 0.007 0.000 0.955 41 L HN 0.810 nan 8.230 nan 0.000 0.460 42 c N -3.432 115.233 118.600 0.109 0.000 3.253 42 c HA 0.630 5.149 4.570 -0.083 0.000 0.362 42 c C 0.337 174.546 174.090 0.197 0.000 1.487 42 c CA -0.827 55.577 56.329 0.125 0.000 1.179 42 c CB 0.829 43.371 42.510 0.054 0.000 1.660 42 c HN 0.442 nan 8.230 nan 0.000 0.438 43 G N -0.079 108.842 108.800 0.201 0.000 2.531 43 G HA2 0.914 4.824 3.960 -0.083 0.000 0.313 43 G HA3 0.914 4.824 3.960 -0.083 0.000 0.313 43 G C -0.634 174.387 174.900 0.202 0.000 1.238 43 G CA 0.421 45.672 45.100 0.252 0.000 0.994 43 G HN 1.764 nan 8.290 nan 0.000 0.493 44 A N -1.169 121.782 122.820 0.219 0.000 2.438 44 A HA 0.836 5.106 4.320 -0.083 0.000 0.301 44 A C -0.522 177.197 177.584 0.226 0.000 1.101 44 A CA 0.227 52.385 52.037 0.202 0.000 0.621 44 A CB 0.853 19.967 19.000 0.189 0.000 1.350 44 A HN 2.211 nan 8.150 nan 0.000 0.496 45 S N -0.782 115.052 115.700 0.224 0.000 2.541 45 S HA 0.658 5.078 4.470 -0.083 0.000 0.271 45 S C -1.364 173.376 174.600 0.233 0.000 1.133 45 S CA -0.550 57.801 58.200 0.252 0.000 0.876 45 S CB 1.383 64.722 63.200 0.231 0.000 1.105 45 S HN 1.951 nan 8.310 nan 0.000 0.470 46 L N 3.433 124.809 121.223 0.255 0.000 2.281 46 L HA 0.564 4.854 4.340 -0.083 0.000 0.285 46 L C 0.629 177.602 176.870 0.171 0.000 1.074 46 L CA -0.372 54.599 54.840 0.218 0.000 0.817 46 L CB 0.488 42.673 42.059 0.211 0.000 1.168 46 L HN 0.884 nan 8.230 nan 0.000 0.434 47 I N 0.966 121.639 120.570 0.172 0.000 3.939 47 I HA 0.355 4.475 4.170 -0.083 0.000 0.313 47 I C 0.557 176.754 176.117 0.133 0.000 1.274 47 I CA 0.434 61.808 61.300 0.122 0.000 1.301 47 I CB 0.152 38.221 38.000 0.115 0.000 1.105 47 I HN 0.615 nan 8.210 nan 0.000 0.427 48 S N 0.665 116.499 115.700 0.223 0.000 2.843 48 S HA 0.233 4.653 4.470 -0.083 0.000 0.301 48 S C 0.027 174.856 174.600 0.380 0.000 1.206 48 S CA 0.045 58.414 58.200 0.282 0.000 0.875 48 S CB 0.864 64.246 63.200 0.303 0.000 1.248 48 S HN 0.314 nan 8.310 nan 0.000 0.555 49 D N -0.327 120.298 120.400 0.375 0.000 2.347 49 D HA 0.084 4.674 4.640 -0.083 0.000 0.213 49 D C 1.175 177.538 176.300 0.105 0.000 0.985 49 D CA 0.315 54.457 54.000 0.236 0.000 0.879 49 D CB -0.069 40.696 40.800 -0.058 0.000 0.919 49 D HN 0.326 nan 8.370 nan 0.000 0.526 50 R N -1.249 119.304 120.500 0.088 0.000 2.531 50 R HA 0.174 4.464 4.340 -0.083 0.000 0.316 50 R C -0.802 175.310 176.300 -0.314 0.000 0.955 50 R CA -0.154 55.859 56.100 -0.144 0.000 1.120 50 R CB 0.522 30.645 30.300 -0.295 0.000 1.361 50 R HN 0.087 nan 8.270 nan 0.000 0.534 51 W N 0.241 121.595 121.300 0.090 0.000 2.702 51 W HA 0.486 5.096 4.660 -0.083 0.000 0.331 51 W C -0.460 176.119 176.519 0.100 0.000 1.049 51 W CA -0.700 56.693 57.345 0.081 0.000 1.230 51 W CB 1.799 31.286 29.460 0.045 0.000 1.408 51 W HN -0.413 nan 8.180 nan 0.000 0.492 52 V N 4.527 124.650 119.914 0.349 0.000 2.555 52 V HA 0.461 4.531 4.120 -0.083 0.000 0.302 52 V C -0.874 175.388 176.094 0.280 0.000 1.038 52 V CA -1.085 61.376 62.300 0.269 0.000 0.887 52 V CB 1.578 33.523 31.823 0.203 0.000 0.991 52 V HN 0.356 nan 8.190 nan 0.000 0.434 53 L N 4.062 125.428 121.223 0.239 0.000 2.317 53 L HA 0.889 5.179 4.340 -0.083 0.000 0.281 53 L C -0.068 176.924 176.870 0.203 0.000 1.024 53 L CA 0.893 55.870 54.840 0.228 0.000 0.810 53 L CB 1.868 44.048 42.059 0.203 0.000 1.240 53 L HN 0.878 nan 8.230 nan 0.000 0.427 54 T N 2.766 117.434 114.554 0.190 0.000 2.671 54 T HA 0.790 5.090 4.350 -0.083 0.000 0.300 54 T C -1.436 173.325 174.700 0.102 0.000 1.238 54 T CA -0.055 62.129 62.100 0.140 0.000 1.020 54 T CB 1.125 70.062 68.868 0.115 0.000 1.503 54 T HN 0.851 nan 8.240 nan 0.000 0.497 55 A N 0.773 123.611 122.820 0.031 0.000 2.328 55 A HA 0.707 4.977 4.320 -0.083 0.000 0.284 55 A C 1.523 179.023 177.584 -0.139 0.000 1.160 55 A CA 0.295 52.313 52.037 -0.031 0.000 0.818 55 A CB 0.225 19.201 19.000 -0.040 0.000 1.087 55 A HN 1.216 nan 8.150 nan 0.000 0.504 56 A N 1.558 124.246 122.820 -0.220 0.000 1.917 56 A HA -0.220 4.050 4.320 -0.083 0.000 0.219 56 A C 1.822 179.207 177.584 -0.332 0.000 1.182 56 A CA 1.944 53.726 52.037 -0.426 0.000 0.633 56 A CB -1.059 17.267 19.000 -1.124 0.000 0.819 56 A HN 1.137 nan 8.150 nan 0.000 0.448 57 H N -1.808 117.139 119.070 -0.204 0.000 2.561 57 H HA -0.040 4.466 4.556 -0.083 0.000 0.278 57 H C 1.614 176.970 175.328 0.046 0.000 1.014 57 H CA 1.220 57.302 56.048 0.056 0.000 1.211 57 H CB -0.562 29.314 29.762 0.190 0.000 1.365 57 H HN 0.434 nan 8.280 nan 0.000 0.594 58 c N 1.020 119.400 118.600 -0.368 0.000 2.464 58 c HA 0.219 4.739 4.570 -0.083 0.000 0.278 58 c C 1.466 175.512 174.090 -0.074 0.000 1.375 58 c CA -0.182 56.010 56.329 -0.228 0.000 1.761 58 c CB -0.568 41.833 42.510 -0.182 0.000 1.944 58 c HN 0.359 nan 8.230 nan 0.000 0.509 59 L N 0.174 121.362 121.223 -0.058 0.000 2.331 59 L HA 0.475 4.765 4.340 -0.083 0.000 0.268 59 L C 0.588 177.452 176.870 -0.010 0.000 1.015 59 L CA -0.163 54.663 54.840 -0.024 0.000 0.807 59 L CB 1.023 43.073 42.059 -0.015 0.000 1.293 59 L HN 0.098 nan 8.230 nan 0.000 0.451 60 T N -3.842 110.692 114.554 -0.033 0.000 2.948 60 T HA 0.288 4.588 4.350 -0.083 0.000 0.285 60 T C 0.617 175.298 174.700 -0.031 0.000 1.019 60 T CA -0.728 61.350 62.100 -0.036 0.000 1.013 60 T CB 1.545 70.389 68.868 -0.040 0.000 1.117 60 T HN 0.491 nan 8.240 nan 0.000 0.533 61 E N 0.574 120.752 120.200 -0.036 0.000 2.219 61 E HA -0.121 4.179 4.350 -0.083 0.000 0.198 61 E C 1.518 178.105 176.600 -0.021 0.000 0.998 61 E CA 1.158 57.540 56.400 -0.029 0.000 0.818 61 E CB -0.242 29.432 29.700 -0.043 0.000 0.741 61 E HN 0.485 nan 8.360 nan 0.000 0.477 62 N N 0.359 119.044 118.700 -0.025 0.000 2.336 62 N HA -0.028 4.662 4.740 -0.083 0.000 0.189 62 N C 0.107 175.604 175.510 -0.022 0.000 1.113 62 N CA 0.361 53.398 53.050 -0.021 0.000 0.858 62 N CB 0.424 38.897 38.487 -0.023 0.000 0.970 62 N HN 0.141 nan 8.380 nan 0.000 0.471 63 D N 0.094 120.479 120.400 -0.025 0.000 2.305 63 D HA 0.083 4.673 4.640 -0.083 0.000 0.206 63 D C 0.561 176.840 176.300 -0.035 0.000 0.974 63 D CA 0.457 54.436 54.000 -0.035 0.000 0.871 63 D CB 0.532 41.309 40.800 -0.039 0.000 0.947 63 D HN 0.250 nan 8.370 nan 0.000 0.516 64 L N -1.720 119.495 121.223 -0.012 0.000 2.303 64 L HA 0.657 4.946 4.340 -0.083 0.000 0.256 64 L C -0.929 175.970 176.870 0.048 0.000 1.034 64 L CA -1.195 53.652 54.840 0.011 0.000 0.832 64 L CB 1.179 43.247 42.059 0.014 0.000 1.403 64 L HN -0.372 nan 8.230 nan 0.000 0.419 65 L N 0.531 121.815 121.223 0.101 0.000 2.388 65 L HA 0.721 5.011 4.340 -0.083 0.000 0.264 65 L C -0.665 176.290 176.870 0.142 0.000 0.998 65 L CA -0.543 54.374 54.840 0.128 0.000 0.817 65 L CB 2.386 44.566 42.059 0.201 0.000 1.338 65 L HN 0.442 nan 8.230 nan 0.000 0.414 66 V N 3.368 123.344 119.914 0.103 0.000 2.435 66 V HA 0.557 4.627 4.120 -0.083 0.000 0.290 66 V C -0.214 175.925 176.094 0.075 0.000 1.030 66 V CA -0.678 61.684 62.300 0.103 0.000 0.881 66 V CB 1.822 33.703 31.823 0.096 0.000 0.983 66 V HN 0.629 nan 8.190 nan 0.000 0.445 67 R N 6.045 126.576 120.500 0.052 0.000 2.360 67 R HA 0.640 4.930 4.340 -0.083 0.000 0.318 67 R C -1.088 175.234 176.300 0.038 0.000 0.950 67 R CA -0.395 55.701 56.100 -0.007 0.000 0.837 67 R CB 1.479 31.696 30.300 -0.138 0.000 1.165 67 R HN 0.588 nan 8.270 nan 0.000 0.458 68 I N 0.547 121.150 120.570 0.055 0.000 2.493 68 I HA 0.438 4.558 4.170 -0.083 0.000 0.298 68 I C 0.991 177.155 176.117 0.079 0.000 0.998 68 I CA -0.729 60.629 61.300 0.097 0.000 1.137 68 I CB 1.987 40.061 38.000 0.124 0.000 1.310 68 I HN 0.872 nan 8.210 nan 0.000 0.445 69 G N 3.601 112.465 108.800 0.107 0.000 2.149 69 G HA2 -0.218 3.692 3.960 -0.083 0.000 0.235 69 G HA3 -0.218 3.692 3.960 -0.083 0.000 0.235 69 G C 0.062 174.995 174.900 0.056 0.000 1.018 69 G CA -0.322 44.841 45.100 0.105 0.000 0.728 69 G HN 0.647 nan 8.290 nan 0.000 0.508 70 K N -0.984 119.475 120.400 0.097 0.000 2.126 70 K HA 0.521 4.791 4.320 -0.083 0.000 0.257 70 K C 0.898 177.677 176.600 0.298 0.000 1.007 70 K CA -0.453 55.886 56.287 0.088 0.000 0.928 70 K CB 1.047 33.508 32.500 -0.064 0.000 1.013 70 K HN 0.365 nan 8.250 nan 0.000 0.473 71 H N -0.537 118.605 119.070 0.120 0.000 2.312 71 H HA 0.046 4.541 4.556 -0.102 0.000 0.215 71 H C 0.021 175.503 175.328 0.258 0.000 0.870 71 H CA 0.042 56.204 56.048 0.191 0.000 0.982 71 H CB 0.918 30.698 29.762 0.030 0.000 1.330 71 H HN 0.530 nan 8.280 nan 0.000 0.399 72 S N 1.134 116.891 115.700 0.095 0.000 2.548 72 S HA 0.136 4.556 4.470 -0.083 0.000 0.277 72 S C 1.286 175.769 174.600 -0.194 0.000 1.315 72 S CA -0.425 57.763 58.200 -0.020 0.000 1.050 72 S CB 1.670 64.851 63.200 -0.031 0.000 0.918 72 S HN 0.517 nan 8.310 nan 0.000 0.497 73 R N 2.098 122.474 120.500 -0.207 0.000 2.061 73 R HA -0.084 4.205 4.340 -0.083 0.000 0.230 73 R C 2.081 178.181 176.300 -0.334 0.000 1.140 73 R CA 2.344 58.183 56.100 -0.435 0.000 0.940 73 R CB -0.864 29.354 30.300 -0.136 0.000 0.839 73 R HN 0.862 nan 8.270 nan 0.000 0.429 74 T N -1.047 113.409 114.554 -0.165 0.000 3.040 74 T HA 0.199 4.499 4.350 -0.083 0.000 0.252 74 T C 0.594 175.233 174.700 -0.103 0.000 1.064 74 T CA -0.441 61.593 62.100 -0.110 0.000 1.110 74 T CB 0.068 68.913 68.868 -0.038 0.000 0.921 74 T HN -0.000 nan 8.240 nan 0.000 0.480 75 R N 1.286 121.727 120.500 -0.098 0.000 2.641 75 R HA 0.367 4.657 4.340 -0.083 0.000 0.269 75 R C 0.012 176.266 176.300 -0.078 0.000 1.074 75 R CA -0.726 55.334 56.100 -0.067 0.000 1.133 75 R CB -0.065 30.198 30.300 -0.063 0.000 1.029 75 R HN 0.427 nan 8.270 nan 0.000 0.488 76 Y N 0.900 121.120 120.300 -0.134 0.000 2.677 76 Y HA 0.227 4.745 4.550 -0.054 0.000 0.428 76 Y C 1.567 177.396 175.900 -0.119 0.000 1.390 76 Y CA -0.090 57.921 58.100 -0.149 0.000 1.815 76 Y CB 0.499 38.886 38.460 -0.123 0.000 1.738 76 Y HN 0.578 nan 8.280 nan 0.000 0.662 77 R N -0.845 119.247 120.500 -0.679 0.000 4.126 77 R HA 0.309 4.599 4.340 -0.083 0.000 0.128 77 R C -0.001 176.122 176.300 -0.294 0.000 0.687 77 R CA 0.514 56.343 56.100 -0.451 0.000 1.049 77 R CB 0.011 30.237 30.300 -0.123 0.000 1.559 77 R HN 0.754 nan 8.270 nan 0.000 0.455 78 N N -0.227 118.349 118.700 -0.208 0.000 2.282 78 N HA 0.275 4.964 4.740 -0.083 0.000 0.240 78 N C 0.228 175.663 175.510 -0.125 0.000 1.182 78 N CA -0.030 52.949 53.050 -0.119 0.000 0.874 78 N CB 1.089 39.543 38.487 -0.055 0.000 1.126 78 N HN 0.168 nan 8.380 nan 0.000 0.516 79 I N 0.316 120.755 120.570 -0.218 0.000 3.132 79 I HA 0.002 4.121 4.170 -0.083 0.000 0.255 79 I C 1.012 177.039 176.117 -0.150 0.000 1.118 79 I CA 0.161 61.319 61.300 -0.238 0.000 1.463 79 I CB 0.194 37.918 38.000 -0.460 0.000 1.356 79 I HN 0.165 nan 8.210 nan 0.000 0.463 80 E N 2.403 122.473 120.200 -0.216 0.000 2.349 80 E HA 0.283 4.583 4.350 -0.083 0.000 0.265 80 E C -0.773 175.787 176.600 -0.068 0.000 1.064 80 E CA -0.573 55.747 56.400 -0.132 0.000 0.886 80 E CB 0.925 30.513 29.700 -0.188 0.000 1.036 80 E HN -0.146 nan 8.360 nan 0.000 0.413 81 K N 2.220 122.622 120.400 0.003 0.000 2.324 81 K HA 0.495 4.765 4.320 -0.083 0.000 0.253 81 K C -0.683 175.947 176.600 0.049 0.000 0.932 81 K CA -0.772 55.541 56.287 0.042 0.000 0.799 81 K CB 1.569 34.104 32.500 0.058 0.000 1.154 81 K HN 0.554 nan 8.250 nan 0.000 0.425 82 I N 1.932 122.540 120.570 0.062 0.000 2.378 82 I HA 0.353 4.473 4.170 -0.083 0.000 0.291 82 I C -0.210 175.933 176.117 0.044 0.000 0.992 82 I CA -0.658 60.673 61.300 0.052 0.000 1.154 82 I CB 1.830 39.863 38.000 0.056 0.000 1.315 82 I HN 0.409 nan 8.210 nan 0.000 0.448 83 S N 6.328 122.054 115.700 0.043 0.000 2.568 83 S HA 0.681 5.101 4.470 -0.083 0.000 0.293 83 S C -0.451 174.167 174.600 0.030 0.000 1.089 83 S CA -1.017 57.201 58.200 0.030 0.000 0.945 83 S CB 2.409 65.621 63.200 0.021 0.000 1.077 83 S HN 0.466 nan 8.310 nan 0.000 0.485 84 M N 1.822 121.430 119.600 0.013 0.000 2.342 84 M HA 0.450 4.880 4.480 -0.083 0.000 0.332 84 M C -0.952 175.344 176.300 -0.007 0.000 1.166 84 M CA -0.482 54.823 55.300 0.007 0.000 1.086 84 M CB 0.712 33.311 32.600 -0.002 0.000 1.541 84 M HN 0.443 nan 8.290 nan 0.000 0.462 85 L N 1.244 122.463 121.223 -0.008 0.000 2.307 85 L HA 0.267 4.557 4.340 -0.083 0.000 0.282 85 L C 1.116 177.961 176.870 -0.041 0.000 1.051 85 L CA -0.125 54.701 54.840 -0.023 0.000 0.804 85 L CB 1.450 43.506 42.059 -0.006 0.000 1.197 85 L HN 0.830 nan 8.230 nan 0.000 0.431 86 E N 1.808 121.970 120.200 -0.064 0.000 2.102 86 E HA 0.046 4.346 4.350 -0.083 0.000 0.190 86 E C -0.013 176.546 176.600 -0.069 0.000 0.971 86 E CA 0.774 57.133 56.400 -0.067 0.000 0.821 86 E CB 0.679 30.324 29.700 -0.091 0.000 0.777 86 E HN 0.309 nan 8.360 nan 0.000 0.460 87 K N 0.178 120.539 120.400 -0.065 0.000 2.568 87 K HA 0.403 4.673 4.320 -0.083 0.000 0.273 87 K C -1.462 175.094 176.600 -0.073 0.000 0.951 87 K CA -0.571 55.641 56.287 -0.125 0.000 0.854 87 K CB 1.736 34.145 32.500 -0.151 0.000 1.424 87 K HN 0.037 nan 8.250 nan 0.000 0.427 88 I N 2.461 122.903 120.570 -0.212 0.000 2.474 88 I HA 0.376 4.496 4.170 -0.083 0.000 0.294 88 I C -1.045 174.936 176.117 -0.227 0.000 1.005 88 I CA -0.931 60.333 61.300 -0.060 0.000 1.113 88 I CB 1.210 39.194 38.000 -0.027 0.000 1.289 88 I HN 0.406 nan 8.210 nan 0.000 0.436 89 Y N 6.164 126.564 120.300 0.168 0.000 2.326 89 Y HA 0.501 5.000 4.550 -0.084 0.000 0.329 89 Y C -0.033 176.078 175.900 0.352 0.000 0.973 89 Y CA -0.633 57.605 58.100 0.229 0.000 1.162 89 Y CB 1.396 39.998 38.460 0.237 0.000 1.147 89 Y HN 0.255 nan 8.280 nan 0.000 0.456 90 I N 3.346 124.135 120.570 0.364 0.000 2.437 90 I HA 0.149 4.269 4.170 -0.083 0.000 0.298 90 I C 0.432 176.660 176.117 0.185 0.000 0.984 90 I CA -0.911 60.535 61.300 0.243 0.000 1.214 90 I CB 1.099 39.188 38.000 0.148 0.000 1.365 90 I HN 0.630 nan 8.210 nan 0.000 0.469 91 H N 8.353 127.234 119.070 -0.314 0.000 3.094 91 H HA 0.016 4.522 4.556 -0.084 0.000 0.320 91 H C -1.698 173.529 175.328 -0.168 0.000 1.000 91 H CA -0.887 54.727 56.048 -0.724 0.000 1.413 91 H CB 1.295 30.484 29.762 -0.956 0.000 1.405 91 H HN 0.321 nan 8.280 nan 0.000 0.586 92 P HA -0.128 nan 4.420 nan 0.000 0.217 92 P C 0.609 178.044 177.300 0.226 0.000 1.148 92 P CA 1.414 64.578 63.100 0.107 0.000 0.828 92 P CB 0.272 31.992 31.700 0.033 0.000 0.783 93 R N -1.501 119.261 120.500 0.437 0.000 2.609 93 R HA 0.132 4.422 4.340 -0.083 0.000 0.326 93 R C 0.076 176.416 176.300 0.067 0.000 1.090 93 R CA -0.705 55.505 56.100 0.183 0.000 1.072 93 R CB -0.538 29.843 30.300 0.134 0.000 1.330 93 R HN 0.189 nan 8.270 nan 0.000 0.572 94 Y N 2.280 122.590 120.300 0.017 0.000 2.650 94 Y HA -0.024 4.476 4.550 -0.083 0.000 0.331 94 Y C 0.110 176.001 175.900 -0.015 0.000 1.165 94 Y CA -0.683 57.409 58.100 -0.013 0.000 1.473 94 Y CB 0.122 38.641 38.460 0.098 0.000 1.224 94 Y HN -0.073 nan 8.280 nan 0.000 0.533 95 N N 8.605 127.123 118.700 -0.303 0.000 2.918 95 N HA 0.024 4.714 4.740 -0.083 0.000 0.247 95 N C -0.392 174.715 175.510 -0.671 0.000 1.117 95 N CA -0.515 52.227 53.050 -0.513 0.000 1.005 95 N CB -0.256 38.043 38.487 -0.313 0.000 1.297 95 N HN 0.773 nan 8.380 nan 0.000 0.513 96 W N 3.600 124.369 121.300 -0.885 0.000 1.830 96 W HA 0.194 4.804 4.660 -0.083 0.000 0.461 96 W C 0.887 177.205 176.519 -0.335 0.000 0.613 96 W CA -0.587 56.374 57.345 -0.639 0.000 2.422 96 W CB -0.739 28.373 29.460 -0.580 0.000 1.059 96 W HN 0.499 nan 8.180 nan 0.000 0.479 97 E N 3.146 123.118 120.200 -0.381 0.000 2.068 97 E HA -0.334 3.966 4.350 -0.083 0.000 0.207 97 E C 1.113 177.522 176.600 -0.319 0.000 1.032 97 E CA 2.597 58.820 56.400 -0.295 0.000 0.839 97 E CB -0.128 29.411 29.700 -0.268 0.000 0.758 97 E HN 0.410 nan 8.360 nan 0.000 0.457 98 N N -0.674 117.826 118.700 -0.333 0.000 2.160 98 N HA 0.027 4.717 4.740 -0.083 0.000 0.226 98 N C 0.104 175.353 175.510 -0.436 0.000 1.256 98 N CA -0.035 52.748 53.050 -0.445 0.000 0.890 98 N CB 0.643 38.918 38.487 -0.353 0.000 1.116 98 N HN 0.189 nan 8.380 nan 0.000 0.517 99 L N 0.681 121.754 121.223 -0.250 0.000 4.089 99 L HA -0.192 4.098 4.340 -0.083 0.000 0.408 99 L C -0.595 176.339 176.870 0.106 0.000 1.184 99 L CA 0.162 55.002 54.840 0.001 0.000 0.947 99 L CB -2.355 39.660 42.059 -0.074 0.000 2.066 99 L HN 0.396 nan 8.230 nan 0.000 0.851 100 D N 1.119 121.520 120.400 0.001 0.000 2.455 100 D HA 0.301 4.890 4.640 -0.083 0.000 0.241 100 D C 0.869 177.207 176.300 0.062 0.000 1.138 100 D CA 0.462 54.477 54.000 0.026 0.000 0.877 100 D CB 0.367 41.134 40.800 -0.054 0.000 1.187 100 D HN 0.264 nan 8.370 nan 0.000 0.451 101 R N 1.681 122.190 120.500 0.015 0.000 3.267 101 R HA -0.213 4.077 4.340 -0.083 0.000 0.254 101 R C -0.826 175.481 176.300 0.012 0.000 0.993 101 R CA 0.463 56.501 56.100 -0.103 0.000 0.670 101 R CB -1.738 28.287 30.300 -0.458 0.000 1.125 101 R HN 0.445 nan 8.270 nan 0.000 0.434 102 D N 1.402 121.865 120.400 0.106 0.000 2.498 102 D HA 0.369 4.959 4.640 -0.083 0.000 0.229 102 D C -0.205 176.095 176.300 0.000 0.000 1.188 102 D CA 0.148 54.185 54.000 0.061 0.000 1.028 102 D CB 0.192 41.137 40.800 0.242 0.000 1.087 102 D HN 0.388 nan 8.370 nan 0.000 0.510 103 I N 1.242 121.751 120.570 -0.102 0.000 2.841 103 I HA 0.690 4.810 4.170 -0.083 0.000 0.298 103 I C -1.848 174.288 176.117 0.032 0.000 1.304 103 I CA -0.582 60.728 61.300 0.016 0.000 1.019 103 I CB 1.765 39.807 38.000 0.071 0.000 1.282 103 I HN 0.304 nan 8.210 nan 0.000 0.432 104 A N 6.679 129.628 122.820 0.215 0.000 2.589 104 A HA 0.768 5.038 4.320 -0.083 0.000 0.296 104 A C -2.178 175.657 177.584 0.418 0.000 1.062 104 A CA -0.493 51.749 52.037 0.343 0.000 0.686 104 A CB 1.557 20.663 19.000 0.177 0.000 1.282 104 A HN 0.611 nan 8.150 nan 0.000 0.404 105 L N 1.497 123.026 121.223 0.509 0.000 2.334 105 L HA 0.724 5.013 4.340 -0.083 0.000 0.276 105 L C -0.377 176.796 176.870 0.504 0.000 1.014 105 L CA -0.305 54.799 54.840 0.440 0.000 0.815 105 L CB 1.852 44.066 42.059 0.259 0.000 1.268 105 L HN 0.766 nan 8.230 nan 0.000 0.428 106 M N 3.591 123.460 119.600 0.449 0.000 2.326 106 M HA 0.398 4.828 4.480 -0.083 0.000 0.306 106 M C -0.903 175.504 176.300 0.179 0.000 1.054 106 M CA -0.706 54.776 55.300 0.304 0.000 0.922 106 M CB 2.292 35.002 32.600 0.183 0.000 1.632 106 M HN 0.375 nan 8.290 nan 0.000 0.436 107 K N 3.953 124.322 120.400 -0.052 0.000 2.235 107 K HA 0.700 4.970 4.320 -0.083 0.000 0.266 107 K C -1.311 175.095 176.600 -0.322 0.000 0.980 107 K CA -0.606 55.312 56.287 -0.615 0.000 0.849 107 K CB 1.232 33.038 32.500 -1.156 0.000 1.098 107 K HN 0.725 nan 8.250 nan 0.000 0.445 108 L N 3.626 124.655 121.223 -0.323 0.000 2.452 108 L HA 0.128 4.418 4.340 -0.083 0.000 0.267 108 L C 1.532 178.311 176.870 -0.151 0.000 1.188 108 L CA -0.670 54.072 54.840 -0.163 0.000 0.821 108 L CB 0.581 42.572 42.059 -0.115 0.000 1.102 108 L HN 0.788 nan 8.230 nan 0.000 0.470 109 K N 1.201 121.548 120.400 -0.088 0.000 2.147 109 K HA -0.011 4.259 4.320 -0.083 0.000 0.205 109 K C 0.037 176.596 176.600 -0.069 0.000 1.049 109 K CA 1.348 57.592 56.287 -0.072 0.000 0.936 109 K CB 0.202 32.676 32.500 -0.044 0.000 0.722 109 K HN 0.449 nan 8.250 nan 0.000 0.446 110 K N 0.395 120.757 120.400 -0.064 0.000 2.498 110 K HA 0.354 4.624 4.320 -0.083 0.000 0.254 110 K C -2.758 173.806 176.600 -0.059 0.000 0.933 110 K CA -2.187 54.066 56.287 -0.056 0.000 0.806 110 K CB 1.664 34.142 32.500 -0.038 0.000 1.301 110 K HN -0.193 nan 8.250 nan 0.000 0.432 111 P HA 0.023 nan 4.420 nan 0.000 0.266 111 P C -0.134 177.127 177.300 -0.065 0.000 1.195 111 P CA -0.386 62.673 63.100 -0.069 0.000 0.768 111 P CB 0.586 32.236 31.700 -0.084 0.000 0.838 112 V N 2.238 122.123 119.914 -0.048 0.000 2.644 112 V HA 0.602 4.672 4.120 -0.083 0.000 0.295 112 V C -0.118 175.883 176.094 -0.155 0.000 1.053 112 V CA -0.647 61.642 62.300 -0.019 0.000 0.987 112 V CB 1.068 32.950 31.823 0.098 0.000 1.006 112 V HN 0.735 nan 8.190 nan 0.000 0.472 113 A N 5.862 128.625 122.820 -0.095 0.000 2.301 113 A HA 0.756 5.026 4.320 -0.083 0.000 0.312 113 A C -0.545 177.044 177.584 0.008 0.000 1.182 113 A CA -0.492 51.434 52.037 -0.185 0.000 0.826 113 A CB 0.301 19.249 19.000 -0.086 0.000 1.134 113 A HN 0.679 nan 8.150 nan 0.000 0.501 114 F N 1.408 121.388 119.950 0.050 0.000 2.444 114 F HA 0.529 5.004 4.527 -0.087 0.000 0.331 114 F C 1.343 177.185 175.800 0.071 0.000 1.167 114 F CA 0.034 58.080 58.000 0.077 0.000 1.262 114 F CB 0.692 39.751 39.000 0.098 0.000 1.196 114 F HN 0.794 nan 8.300 nan 0.000 0.583 115 S N -0.841 115.029 115.700 0.284 0.000 2.724 115 S HA 0.288 4.708 4.470 -0.083 0.000 0.278 115 S C -0.063 174.508 174.600 -0.048 0.000 1.190 115 S CA -0.764 57.497 58.200 0.103 0.000 0.860 115 S CB 1.089 64.366 63.200 0.127 0.000 1.206 115 S HN 0.312 nan 8.310 nan 0.000 0.507 116 D N -0.044 120.176 120.400 -0.300 0.000 2.264 116 D HA 0.084 4.674 4.640 -0.083 0.000 0.208 116 D C 0.670 176.594 176.300 -0.627 0.000 0.966 116 D CA 1.441 55.108 54.000 -0.555 0.000 0.864 116 D CB -0.276 40.021 40.800 -0.839 0.000 0.933 116 D HN 0.589 nan 8.370 nan 0.000 0.499 117 Y N -0.777 119.513 120.300 -0.016 0.000 2.444 117 Y HA 0.372 4.895 4.550 -0.046 0.000 0.249 117 Y C 0.577 176.462 175.900 -0.026 0.000 1.134 117 Y CA -0.259 57.813 58.100 -0.047 0.000 1.261 117 Y CB 0.715 39.152 38.460 -0.039 0.000 1.143 117 Y HN -0.194 nan 8.280 nan 0.000 0.523 118 I N 0.539 121.190 120.570 0.135 0.000 2.439 118 I HA 0.367 4.487 4.170 -0.083 0.000 0.283 118 I C -1.281 174.910 176.117 0.122 0.000 1.023 118 I CA -0.516 60.878 61.300 0.156 0.000 1.100 118 I CB 1.458 39.606 38.000 0.247 0.000 1.238 118 I HN 0.035 nan 8.210 nan 0.000 0.445 119 H N 6.812 125.787 119.070 -0.157 0.000 3.129 119 H HA 0.385 4.890 4.556 -0.085 0.000 0.342 119 H C -2.890 172.334 175.328 -0.174 0.000 1.092 119 H CA -1.026 54.787 56.048 -0.391 0.000 1.310 119 H CB 2.955 32.607 29.762 -0.183 0.000 1.932 119 H HN 0.208 nan 8.280 nan 0.000 0.507 120 P HA 0.063 nan 4.420 nan 0.000 0.272 120 P C -0.496 176.824 177.300 0.035 0.000 1.223 120 P CA -0.209 62.778 63.100 -0.189 0.000 0.784 120 P CB 1.166 32.688 31.700 -0.296 0.000 0.923 121 V N 2.796 122.681 119.914 -0.048 0.000 2.997 121 V HA 0.257 4.327 4.120 -0.083 0.000 0.311 121 V C -0.096 175.819 176.094 -0.298 0.000 1.066 121 V CA -0.452 61.563 62.300 -0.474 0.000 1.039 121 V CB 1.271 32.503 31.823 -0.985 0.000 1.081 121 V HN 0.670 nan 8.190 nan 0.000 0.467 122 C N 4.628 123.701 119.300 -0.377 0.000 2.443 122 C HA 0.508 4.917 4.460 -0.083 0.000 0.369 122 C C 0.165 175.106 174.990 -0.083 0.000 1.241 122 C CA -0.811 58.041 59.018 -0.277 0.000 2.413 122 C CB 0.122 27.476 27.740 -0.643 0.000 2.451 122 C HN 0.723 nan 8.230 nan 0.000 0.595 123 L N 3.543 124.808 121.223 0.069 0.000 2.325 123 L HA 0.408 4.698 4.340 -0.083 0.000 0.279 123 L C -2.016 175.053 176.870 0.332 0.000 1.054 123 L CA -1.399 53.545 54.840 0.175 0.000 0.804 123 L CB 0.949 43.084 42.059 0.125 0.000 1.200 123 L HN 0.421 nan 8.230 nan 0.000 0.436 124 P HA 0.153 nan 4.420 nan 0.000 0.274 124 P C -1.541 175.888 177.300 0.216 0.000 1.231 124 P CA -0.484 62.746 63.100 0.218 0.000 0.790 124 P CB 0.556 32.337 31.700 0.135 0.000 0.951 125 D N -0.799 119.597 120.400 -0.008 0.000 2.385 125 D HA 0.298 4.888 4.640 -0.083 0.000 0.254 125 D C 1.241 177.342 176.300 -0.332 0.000 1.053 125 D CA -0.949 53.059 54.000 0.013 0.000 0.992 125 D CB 1.009 41.804 40.800 -0.008 0.000 1.145 125 D HN 0.189 nan 8.370 nan 0.000 0.523 126 R N -0.093 120.209 120.500 -0.329 0.000 2.139 126 R HA -0.187 4.102 4.340 -0.083 0.000 0.243 126 R C 1.292 177.280 176.300 -0.520 0.000 1.145 126 R CA 1.535 57.185 56.100 -0.750 0.000 0.976 126 R CB -0.057 30.111 30.300 -0.220 0.000 0.866 126 R HN 0.596 nan 8.270 nan 0.000 0.449 127 E N -0.299 119.715 120.200 -0.309 0.000 2.158 127 E HA -0.030 4.270 4.350 -0.083 0.000 0.191 127 E C 0.347 176.776 176.600 -0.285 0.000 0.982 127 E CA 0.569 56.822 56.400 -0.244 0.000 0.823 127 E CB -0.514 29.093 29.700 -0.156 0.000 0.766 127 E HN 0.086 nan 8.360 nan 0.000 0.468 128 T N 2.666 117.005 114.554 -0.358 0.000 2.769 128 T HA 0.301 4.601 4.350 -0.083 0.000 0.293 128 T C 1.122 175.600 174.700 -0.370 0.000 0.931 128 T CA 0.198 62.039 62.100 -0.431 0.000 1.139 128 T CB 0.387 68.801 68.868 -0.756 0.000 0.881 128 T HN 0.232 nan 8.240 nan 0.000 0.532 129 L N 1.423 122.598 121.223 -0.079 0.000 2.208 129 L HA -0.140 4.150 4.340 -0.083 0.000 0.478 129 L C 0.561 177.400 176.870 -0.051 0.000 0.724 129 L CA 0.392 55.263 54.840 0.051 0.000 2.975 129 L CB -0.934 41.109 42.059 -0.027 0.000 0.837 129 L HN 0.546 nan 8.230 nan 0.000 0.703 130 L N 3.090 124.188 121.223 -0.208 0.000 2.384 130 L HA 0.162 4.452 4.340 -0.083 0.000 0.258 130 L C 0.200 176.856 176.870 -0.357 0.000 1.266 130 L CA 0.646 55.295 54.840 -0.319 0.000 1.162 130 L CB 0.042 41.874 42.059 -0.379 0.000 1.375 130 L HN 0.216 nan 8.230 nan 0.000 0.420 131 Q N 1.795 121.305 119.800 -0.483 0.000 2.323 131 Q HA 0.511 4.801 4.340 -0.083 0.000 0.271 131 Q C -0.352 175.366 176.000 -0.471 0.000 1.048 131 Q CA -0.780 54.643 55.803 -0.632 0.000 0.792 131 Q CB 2.808 30.812 28.738 -1.224 0.000 1.280 131 Q HN 0.525 nan 8.270 nan 0.000 0.441 132 A N 0.866 123.506 122.820 -0.300 0.000 2.540 132 A HA 0.426 4.696 4.320 -0.083 0.000 0.239 132 A C 1.239 178.765 177.584 -0.098 0.000 1.061 132 A CA 1.281 53.217 52.037 -0.168 0.000 0.758 132 A CB -0.490 18.431 19.000 -0.131 0.000 0.991 132 A HN 1.098 nan 8.150 nan 0.000 0.502 133 G N 0.555 109.354 108.800 -0.001 0.000 2.284 133 G HA2 -0.228 3.682 3.960 -0.083 0.000 0.230 133 G HA3 -0.228 3.682 3.960 -0.083 0.000 0.230 133 G C 0.127 175.162 174.900 0.225 0.000 1.021 133 G CA 0.330 45.490 45.100 0.099 0.000 0.619 133 G HN 0.779 nan 8.290 nan 0.000 0.510 134 Y N 1.879 122.151 120.300 -0.047 0.000 2.425 134 Y HA 0.553 5.053 4.550 -0.084 0.000 0.331 134 Y C 1.123 177.012 175.900 -0.018 0.000 1.157 134 Y CA -0.473 57.602 58.100 -0.042 0.000 1.372 134 Y CB 0.639 39.060 38.460 -0.065 0.000 1.253 134 Y HN 0.151 nan 8.280 nan 0.000 0.536 135 K N 1.429 121.882 120.400 0.088 0.000 2.110 135 K HA 0.667 4.937 4.320 -0.083 0.000 0.263 135 K C 0.284 176.889 176.600 0.007 0.000 0.975 135 K CA -0.514 55.804 56.287 0.053 0.000 0.895 135 K CB 1.432 33.940 32.500 0.013 0.000 1.060 135 K HN 0.851 nan 8.250 nan 0.000 0.448 136 G N 0.899 109.637 108.800 -0.103 0.000 2.788 136 G HA2 0.576 4.486 3.960 -0.083 0.000 0.293 136 G HA3 0.576 4.486 3.960 -0.083 0.000 0.293 136 G C -1.420 173.126 174.900 -0.590 0.000 1.305 136 G CA -0.626 44.092 45.100 -0.637 0.000 1.005 136 G HN 0.511 nan 8.290 nan 0.000 0.496 137 R N -0.682 119.431 120.500 -0.644 0.000 2.575 137 R HA 0.621 4.911 4.340 -0.083 0.000 0.293 137 R C -1.602 174.511 176.300 -0.311 0.000 0.983 137 R CA -0.441 55.485 56.100 -0.291 0.000 0.887 137 R CB 2.158 32.419 30.300 -0.064 0.000 1.184 137 R HN 0.367 nan 8.270 nan 0.000 0.445 138 V N 2.617 122.455 119.914 -0.126 0.000 2.680 138 V HA 0.600 4.670 4.120 -0.083 0.000 0.309 138 V C -0.260 175.829 176.094 -0.008 0.000 1.052 138 V CA -0.729 61.580 62.300 0.015 0.000 0.908 138 V CB 1.865 33.798 31.823 0.184 0.000 1.001 138 V HN 0.989 nan 8.190 nan 0.000 0.431 139 T N 0.083 114.629 114.554 -0.014 0.000 2.909 139 T HA 0.953 5.253 4.350 -0.083 0.000 0.299 139 T C -0.253 174.348 174.700 -0.165 0.000 1.073 139 T CA -0.251 61.773 62.100 -0.127 0.000 0.999 139 T CB 2.072 70.823 68.868 -0.195 0.000 1.098 139 T HN 1.563 nan 8.240 nan 0.000 0.477 140 G N -0.029 108.576 108.800 -0.325 0.000 2.338 140 G HA2 0.405 4.315 3.960 -0.083 0.000 0.295 140 G HA3 0.405 4.315 3.960 -0.083 0.000 0.295 140 G C -1.057 173.631 174.900 -0.353 0.000 1.461 140 G CA -0.829 44.081 45.100 -0.318 0.000 0.817 140 G HN 0.663 nan 8.290 nan 0.000 0.556 141 W N 1.036 122.355 121.300 0.031 0.000 3.239 141 W HA 0.339 4.952 4.660 -0.077 0.000 0.348 141 W C 1.254 177.792 176.519 0.032 0.000 1.183 141 W CA -0.052 57.303 57.345 0.017 0.000 1.819 141 W CB 0.628 30.096 29.460 0.015 0.000 1.091 141 W HN 0.827 nan 8.180 nan 0.000 0.629 142 G N 1.609 110.532 108.800 0.206 0.000 2.647 142 G HA2 -0.080 3.829 3.960 -0.083 0.000 0.271 142 G HA3 -0.080 3.829 3.960 -0.083 0.000 0.271 142 G C 0.323 175.292 174.900 0.115 0.000 1.300 142 G CA -0.388 44.803 45.100 0.152 0.000 0.997 142 G HN -0.075 nan 8.290 nan 0.000 0.533 143 N N -0.692 118.065 118.700 0.096 0.000 2.407 143 N HA -0.001 4.689 4.740 -0.083 0.000 0.250 143 N C 1.385 176.934 175.510 0.065 0.000 1.236 143 N CA -0.089 53.006 53.050 0.076 0.000 0.879 143 N CB 1.074 39.602 38.487 0.067 0.000 1.088 143 N HN 0.341 nan 8.380 nan 0.000 0.450 144 L N 0.255 121.511 121.223 0.056 0.000 2.446 144 L HA 0.097 4.386 4.340 -0.083 0.000 0.219 144 L C 0.383 177.277 176.870 0.041 0.000 1.116 144 L CA 0.871 55.739 54.840 0.046 0.000 0.844 144 L CB 0.014 42.097 42.059 0.041 0.000 0.970 144 L HN 0.368 nan 8.230 nan 0.000 0.457 145 K N -1.273 119.152 120.400 0.042 0.000 2.508 145 K HA 0.155 4.425 4.320 -0.083 0.000 0.260 145 K C 0.404 177.027 176.600 0.039 0.000 0.949 145 K CA -0.440 55.869 56.287 0.036 0.000 0.834 145 K CB 2.198 34.716 32.500 0.031 0.000 1.365 145 K HN -0.199 nan 8.250 nan 0.000 0.437 146 E N 0.187 120.409 120.200 0.036 0.000 2.058 146 E HA -0.155 4.145 4.350 -0.083 0.000 0.194 146 E C 0.107 176.728 176.600 0.036 0.000 0.997 146 E CA 1.519 57.941 56.400 0.037 0.000 0.801 146 E CB 0.328 30.048 29.700 0.033 0.000 0.746 146 E HN 0.520 nan 8.360 nan 0.000 0.450 151 Q N 1.143 120.974 119.800 0.051 0.000 2.365 151 Q HA 0.586 4.876 4.340 -0.083 0.000 0.269 151 Q C -2.745 173.295 176.000 0.067 0.000 1.061 151 Q CA -1.825 54.019 55.803 0.068 0.000 0.816 151 Q CB 3.079 31.860 28.738 0.070 0.000 1.325 151 Q HN 0.200 nan 8.270 nan 0.000 0.446 152 P HA 0.095 nan 4.420 nan 0.000 0.278 152 P C -0.135 177.218 177.300 0.087 0.000 1.258 152 P CA -0.468 62.679 63.100 0.079 0.000 0.811 152 P CB 1.234 32.989 31.700 0.092 0.000 1.063 153 S N -0.769 114.967 115.700 0.060 0.000 2.503 153 S HA 0.170 4.590 4.470 -0.083 0.000 0.215 153 S C 0.689 175.319 174.600 0.050 0.000 1.003 153 S CA 0.164 58.391 58.200 0.046 0.000 0.910 153 S CB -0.099 63.118 63.200 0.028 0.000 0.790 153 S HN 0.248 nan 8.310 nan 0.000 0.514 154 V N 1.330 121.268 119.914 0.039 0.000 3.074 154 V HA 0.508 4.578 4.120 -0.083 0.000 0.314 154 V C -0.572 175.502 176.094 -0.032 0.000 1.117 154 V CA -1.303 60.953 62.300 -0.072 0.000 1.014 154 V CB 2.012 33.717 31.823 -0.196 0.000 1.057 154 V HN 0.481 nan 8.190 nan 0.000 0.438 155 L N 3.517 124.622 121.223 -0.197 0.000 2.559 155 L HA 0.161 4.451 4.340 -0.083 0.000 0.282 155 L C -0.008 176.651 176.870 -0.351 0.000 1.232 155 L CA 1.001 55.513 54.840 -0.547 0.000 0.885 155 L CB 0.213 41.942 42.059 -0.550 0.000 1.131 155 L HN 0.614 nan 8.230 nan 0.000 0.498 156 Q N 3.954 123.550 119.800 -0.340 0.000 2.301 156 Q HA 0.635 4.924 4.340 -0.083 0.000 0.267 156 Q C -1.132 174.764 176.000 -0.173 0.000 1.035 156 Q CA -0.582 55.115 55.803 -0.176 0.000 0.856 156 Q CB 2.334 31.012 28.738 -0.099 0.000 1.337 156 Q HN 0.579 nan 8.270 nan 0.000 0.450 157 V N 0.924 120.779 119.914 -0.098 0.000 2.925 157 V HA 0.769 4.839 4.120 -0.083 0.000 0.311 157 V C -1.544 174.538 176.094 -0.020 0.000 1.104 157 V CA -0.678 61.577 62.300 -0.075 0.000 0.954 157 V CB 2.365 34.140 31.823 -0.081 0.000 1.022 157 V HN 0.539 nan 8.190 nan 0.000 0.427 158 V N 5.587 125.502 119.914 0.001 0.000 2.971 158 V HA 0.687 4.757 4.120 -0.083 0.000 0.309 158 V C -1.313 174.803 176.094 0.037 0.000 1.130 158 V CA -0.682 61.646 62.300 0.046 0.000 0.964 158 V CB 2.717 34.590 31.823 0.083 0.000 1.029 158 V HN 0.988 nan 8.190 nan 0.000 0.427 159 N N 5.800 124.540 118.700 0.066 0.000 2.424 159 N HA 0.678 5.368 4.740 -0.083 0.000 0.271 159 N C -1.213 174.341 175.510 0.073 0.000 0.985 159 N CA -0.159 52.917 53.050 0.042 0.000 0.921 159 N CB 1.821 40.349 38.487 0.068 0.000 1.149 159 N HN 0.572 nan 8.380 nan 0.000 0.492 160 L N 2.642 123.867 121.223 0.003 0.000 2.401 160 L HA 0.598 4.888 4.340 -0.083 0.000 0.266 160 L C -2.426 174.397 176.870 -0.079 0.000 0.991 160 L CA -1.996 52.782 54.840 -0.103 0.000 0.818 160 L CB 2.964 45.060 42.059 0.062 0.000 1.321 160 L HN 0.227 nan 8.230 nan 0.000 0.413 161 P HA 0.324 nan 4.420 nan 0.000 0.286 161 P C -0.551 176.727 177.300 -0.036 0.000 1.261 161 P CA -0.347 62.692 63.100 -0.102 0.000 0.821 161 P CB 1.023 32.620 31.700 -0.171 0.000 1.013 162 I N 1.816 122.392 120.570 0.010 0.000 2.588 162 I HA 0.082 4.202 4.170 -0.083 0.000 0.283 162 I C 0.356 176.410 176.117 -0.104 0.000 1.119 162 I CA -0.063 61.201 61.300 -0.061 0.000 1.419 162 I CB 0.594 38.513 38.000 -0.136 0.000 1.394 162 I HN 0.008 nan 8.210 nan 0.000 0.562 163 V N 5.536 125.356 119.914 -0.156 0.000 2.630 163 V HA 0.210 4.280 4.120 -0.083 0.000 0.305 163 V C -0.266 175.710 176.094 -0.197 0.000 1.046 163 V CA -0.958 61.209 62.300 -0.222 0.000 0.934 163 V CB 1.720 33.285 31.823 -0.429 0.000 1.003 163 V HN 0.629 nan 8.190 nan 0.000 0.451 164 E N 2.936 123.038 120.200 -0.165 0.000 2.452 164 E HA 0.093 4.393 4.350 -0.083 0.000 0.261 164 E C 1.057 177.588 176.600 -0.115 0.000 0.987 164 E CA 0.096 56.424 56.400 -0.120 0.000 0.926 164 E CB 0.199 29.844 29.700 -0.091 0.000 0.934 164 E HN 0.385 nan 8.360 nan 0.000 0.452 165 R N 3.235 123.695 120.500 -0.066 0.000 2.096 165 R HA -0.158 4.131 4.340 -0.083 0.000 0.240 165 R C -0.809 175.487 176.300 -0.007 0.000 1.139 165 R CA 1.754 57.843 56.100 -0.019 0.000 0.952 165 R CB -1.394 28.916 30.300 0.017 0.000 0.854 165 R HN 0.516 nan 8.270 nan 0.000 0.436 166 P HA -0.098 nan 4.420 nan 0.000 0.215 166 P C 1.576 178.872 177.300 -0.006 0.000 1.153 166 P CA 1.130 64.230 63.100 0.000 0.000 0.853 166 P CB -0.119 31.578 31.700 -0.006 0.000 0.788 167 V N -0.236 119.645 119.914 -0.055 0.000 2.343 167 V HA -0.262 3.808 4.120 -0.083 0.000 0.247 167 V C 2.756 178.782 176.094 -0.113 0.000 1.051 167 V CA 1.958 64.203 62.300 -0.091 0.000 1.036 167 V CB -1.627 30.095 31.823 -0.168 0.000 0.654 167 V HN 0.173 nan 8.190 nan 0.000 0.451 168 c N -0.175 118.339 118.600 -0.144 0.000 2.436 168 c HA -0.157 4.363 4.570 -0.083 0.000 0.277 168 c C 2.804 177.012 174.090 0.196 0.000 1.241 168 c CA 1.021 57.322 56.329 -0.047 0.000 1.721 168 c CB -0.902 41.578 42.510 -0.050 0.000 2.043 168 c HN 0.501 nan 8.230 nan 0.000 0.472 169 K N 1.120 121.607 120.400 0.144 0.000 2.044 169 K HA -0.144 4.126 4.320 -0.083 0.000 0.210 169 K C 1.381 178.063 176.600 0.136 0.000 1.049 169 K CA 1.774 58.150 56.287 0.149 0.000 0.927 169 K CB -0.377 32.179 32.500 0.095 0.000 0.713 169 K HN 0.410 nan 8.250 nan 0.000 0.443 170 D N -0.624 119.840 120.400 0.108 0.000 2.371 170 D HA -0.062 4.528 4.640 -0.083 0.000 0.221 170 D C 1.277 177.660 176.300 0.140 0.000 0.986 170 D CA 0.882 54.944 54.000 0.103 0.000 0.899 170 D CB 0.012 40.857 40.800 0.075 0.000 0.902 170 D HN 0.247 nan 8.370 nan 0.000 0.530 171 S N -1.777 114.045 115.700 0.203 0.000 2.556 171 S HA 0.105 4.525 4.470 -0.083 0.000 0.216 171 S C 0.825 175.562 174.600 0.229 0.000 0.970 171 S CA -0.214 58.138 58.200 0.253 0.000 0.912 171 S CB 0.618 64.077 63.200 0.432 0.000 0.790 171 S HN 0.056 nan 8.310 nan 0.000 0.504 172 T N 0.067 114.744 114.554 0.204 0.000 2.816 172 T HA 0.508 4.808 4.350 -0.083 0.000 0.299 172 T C -0.158 174.604 174.700 0.105 0.000 1.230 172 T CA -0.785 61.418 62.100 0.172 0.000 1.007 172 T CB 1.598 70.612 68.868 0.242 0.000 1.289 172 T HN 0.155 nan 8.240 nan 0.000 0.508 173 R N 0.929 121.467 120.500 0.063 0.000 2.265 173 R HA 0.359 4.649 4.340 -0.083 0.000 0.194 173 R C 0.720 177.006 176.300 -0.025 0.000 0.931 173 R CA -0.083 56.028 56.100 0.017 0.000 1.032 173 R CB 0.188 30.487 30.300 -0.002 0.000 0.980 173 R HN 0.449 nan 8.270 nan 0.000 0.497 174 I N 2.476 123.020 120.570 -0.044 0.000 2.648 174 I HA -0.009 4.111 4.170 -0.083 0.000 0.284 174 I C 0.725 176.789 176.117 -0.088 0.000 1.153 174 I CA 0.014 61.218 61.300 -0.161 0.000 1.426 174 I CB 0.461 38.212 38.000 -0.415 0.000 1.381 174 I HN 0.094 nan 8.210 nan 0.000 0.571 175 R N 6.153 126.585 120.500 -0.112 0.000 2.296 175 R HA 0.222 4.512 4.340 -0.083 0.000 0.323 175 R C -0.621 175.662 176.300 -0.028 0.000 1.067 175 R CA -0.583 55.485 56.100 -0.054 0.000 0.946 175 R CB 0.357 30.615 30.300 -0.069 0.000 0.991 175 R HN 0.353 nan 8.270 nan 0.000 0.448 176 I N 4.450 125.051 120.570 0.051 0.000 2.474 176 I HA 0.120 4.240 4.170 -0.083 0.000 0.287 176 I C 0.997 177.178 176.117 0.107 0.000 1.048 176 I CA 0.115 61.498 61.300 0.138 0.000 1.383 176 I CB 1.066 39.194 38.000 0.213 0.000 1.412 176 I HN 0.769 nan 8.210 nan 0.000 0.531 177 T N 0.714 115.342 114.554 0.123 0.000 2.910 177 T HA 0.378 4.678 4.350 -0.083 0.000 0.287 177 T C 0.602 175.365 174.700 0.104 0.000 1.050 177 T CA -0.668 61.480 62.100 0.081 0.000 1.011 177 T CB 1.675 70.568 68.868 0.042 0.000 1.195 177 T HN 0.425 nan 8.240 nan 0.000 0.540 178 D N 0.617 121.053 120.400 0.060 0.000 2.309 178 D HA -0.054 4.536 4.640 -0.083 0.000 0.212 178 D C 1.100 177.422 176.300 0.038 0.000 0.968 178 D CA 0.775 54.799 54.000 0.040 0.000 0.882 178 D CB -0.156 40.636 40.800 -0.013 0.000 0.918 178 D HN 0.501 nan 8.370 nan 0.000 0.503 179 N N 0.075 118.817 118.700 0.070 0.000 2.421 179 N HA 0.052 4.742 4.740 -0.083 0.000 0.201 179 N C 0.177 175.838 175.510 0.251 0.000 1.198 179 N CA 0.292 53.411 53.050 0.114 0.000 0.838 179 N CB 0.370 38.887 38.487 0.049 0.000 1.011 179 N HN 0.301 nan 8.380 nan 0.000 0.463 180 M N 0.019 119.799 119.600 0.299 0.000 2.531 180 M HA 0.459 4.889 4.480 -0.083 0.000 0.286 180 M C -1.307 175.208 176.300 0.358 0.000 1.232 180 M CA -1.061 54.421 55.300 0.304 0.000 0.877 180 M CB 2.616 35.431 32.600 0.359 0.000 1.726 180 M HN -0.040 nan 8.290 nan 0.000 0.463 181 F N 0.105 120.133 119.950 0.131 0.000 2.613 181 F HA 0.919 5.396 4.527 -0.084 0.000 0.314 181 F C -0.933 174.717 175.800 -0.250 0.000 1.075 181 F CA -1.407 56.557 58.000 -0.059 0.000 0.945 181 F CB 0.879 39.790 39.000 -0.148 0.000 1.310 181 F HN 0.852 nan 8.300 nan 0.000 0.467 182 c N 1.863 120.257 118.600 -0.343 0.000 2.595 182 c HA 1.037 5.557 4.570 -0.083 0.000 0.338 182 c C -0.503 173.416 174.090 -0.284 0.000 1.219 182 c CA -0.110 55.781 56.329 -0.730 0.000 1.811 182 c CB 0.765 42.434 42.510 -1.402 0.000 2.313 182 c HN 1.641 nan 8.230 nan 0.000 0.499 183 A N 1.234 123.958 122.820 -0.161 0.000 2.540 183 A HA 0.684 4.954 4.320 -0.083 0.000 0.297 183 A C -1.490 176.178 177.584 0.141 0.000 1.056 183 A CA -0.434 51.595 52.037 -0.014 0.000 0.700 183 A CB 0.476 19.441 19.000 -0.059 0.000 1.280 183 A HN 0.891 nan 8.150 nan 0.000 0.398 184 Y N 1.099 121.503 120.300 0.173 0.000 2.379 184 Y HA 0.299 4.799 4.550 -0.084 0.000 0.337 184 Y C 1.468 177.475 175.900 0.179 0.000 1.238 184 Y CA 0.362 58.551 58.100 0.148 0.000 1.405 184 Y CB 0.976 39.485 38.460 0.082 0.000 1.310 184 Y HN 0.776 nan 8.280 nan 0.000 0.569 185 K N 0.846 121.461 120.400 0.358 0.000 2.365 185 K HA 0.045 4.315 4.320 -0.083 0.000 0.197 185 K C -0.233 176.467 176.600 0.167 0.000 1.042 185 K CA 0.324 56.782 56.287 0.285 0.000 0.987 185 K CB -0.037 32.599 32.500 0.227 0.000 0.779 185 K HN 0.491 nan 8.250 nan 0.000 0.484 186 K N 0.654 120.880 120.400 -0.290 0.000 7.032 186 K HA -0.281 3.989 4.320 -0.083 0.000 0.575 186 K C -0.108 176.181 176.600 -0.518 0.000 2.581 186 K CA 1.372 57.317 56.287 -0.570 0.000 2.024 186 K CB -0.086 31.709 32.500 -1.175 0.000 2.044 186 K HN 0.400 nan 8.250 nan 0.000 0.295 187 R N 0.111 120.434 120.500 -0.295 0.000 3.041 187 R HA 0.822 5.112 4.340 -0.083 0.000 0.254 187 R C -0.254 176.151 176.300 0.175 0.000 1.244 187 R CA -0.662 55.458 56.100 0.033 0.000 1.023 187 R CB 1.458 31.765 30.300 0.012 0.000 1.332 187 R HN 0.926 nan 8.270 nan 0.000 0.463 188 G N -0.015 108.893 108.800 0.179 0.000 2.348 188 G HA2 0.318 4.227 3.960 -0.083 0.000 0.606 188 G HA3 0.318 4.227 3.960 -0.083 0.000 0.606 188 G C -2.009 172.987 174.900 0.160 0.000 1.466 188 G CA -0.140 45.057 45.100 0.162 0.000 0.950 188 G HN 0.738 nan 8.290 nan 0.000 0.657 189 D N -1.080 119.396 120.400 0.127 0.000 2.764 189 D HA 0.740 5.330 4.640 -0.083 0.000 0.293 189 D C 0.279 176.648 176.300 0.115 0.000 1.287 189 D CA 0.658 54.733 54.000 0.124 0.000 0.768 189 D CB 1.514 42.362 40.800 0.080 0.000 1.288 189 D HN 1.229 nan 8.370 nan 0.000 0.426 190 A N -0.159 122.732 122.820 0.119 0.000 2.257 190 A HA 0.776 5.046 4.320 -0.083 0.000 0.289 190 A C -0.034 177.592 177.584 0.070 0.000 1.095 190 A CA -0.129 51.969 52.037 0.101 0.000 0.836 190 A CB 0.837 19.894 19.000 0.094 0.000 1.111 190 A HN 0.664 nan 8.150 nan 0.000 0.497 191 c N -1.023 117.621 118.600 0.074 0.000 3.276 191 c HA 0.560 5.080 4.570 -0.083 0.000 0.370 191 c C -0.251 173.892 174.090 0.088 0.000 1.624 191 c CA -0.381 55.991 56.329 0.072 0.000 1.179 191 c CB 0.664 43.214 42.510 0.067 0.000 1.909 191 c HN 1.130 nan 8.230 nan 0.000 0.434 192 E N 0.383 120.636 120.200 0.089 0.000 2.529 192 E HA 0.364 4.664 4.350 -0.083 0.000 0.259 192 E C 1.005 177.671 176.600 0.111 0.000 0.966 192 E CA 1.650 58.112 56.400 0.103 0.000 0.937 192 E CB 0.024 29.776 29.700 0.087 0.000 0.923 192 E HN 1.697 nan 8.360 nan 0.000 0.468 193 G N 4.279 113.155 108.800 0.127 0.000 2.254 193 G HA2 -0.243 3.667 3.960 -0.083 0.000 0.225 193 G HA3 -0.243 3.667 3.960 -0.083 0.000 0.225 193 G C 0.686 175.683 174.900 0.162 0.000 1.003 193 G CA 0.262 45.447 45.100 0.142 0.000 0.622 193 G HN 0.648 nan 8.290 nan 0.000 0.507 194 D N 1.146 121.631 120.400 0.142 0.000 2.333 194 D HA 0.218 4.808 4.640 -0.083 0.000 0.208 194 D C 1.496 177.878 176.300 0.137 0.000 0.984 194 D CA 0.786 54.866 54.000 0.132 0.000 0.873 194 D CB 0.059 40.923 40.800 0.108 0.000 0.935 194 D HN 0.383 nan 8.370 nan 0.000 0.521 195 S N -0.525 115.259 115.700 0.140 0.000 2.554 195 S HA 0.266 4.686 4.470 -0.083 0.000 0.290 195 S C 1.600 176.256 174.600 0.093 0.000 1.309 195 S CA 0.851 59.132 58.200 0.134 0.000 1.047 195 S CB 0.771 64.068 63.200 0.161 0.000 0.828 195 S HN 0.466 nan 8.310 nan 0.000 0.509 196 G N 1.582 110.437 108.800 0.092 0.000 2.212 196 G HA2 -0.211 3.698 3.960 -0.083 0.000 0.266 196 G HA3 -0.211 3.698 3.960 -0.083 0.000 0.266 196 G C 0.436 175.429 174.900 0.156 0.000 0.978 196 G CA 0.114 45.273 45.100 0.099 0.000 0.632 196 G HN 1.141 nan 8.290 nan 0.000 0.537 197 G N 0.290 109.192 108.800 0.170 0.000 2.599 197 G HA2 0.601 4.511 3.960 -0.083 0.000 0.264 197 G HA3 0.601 4.511 3.960 -0.083 0.000 0.264 197 G C -2.274 172.761 174.900 0.225 0.000 1.200 197 G CA -0.463 44.746 45.100 0.182 0.000 0.896 197 G HN 0.287 nan 8.290 nan 0.000 0.536 198 P HA 0.293 nan 4.420 nan 0.000 0.288 198 P C -1.228 176.233 177.300 0.268 0.000 1.267 198 P CA -0.600 62.645 63.100 0.242 0.000 0.815 198 P CB 1.299 33.120 31.700 0.202 0.000 0.989 199 F N 4.705 124.744 119.950 0.148 0.000 2.361 199 F HA 0.433 4.911 4.527 -0.083 0.000 0.364 199 F C -0.561 175.295 175.800 0.093 0.000 1.120 199 F CA -0.691 57.350 58.000 0.068 0.000 1.102 199 F CB 0.557 39.496 39.000 -0.101 0.000 1.183 199 F HN 0.148 nan 8.300 nan 0.000 0.476 200 V N 4.285 124.086 119.914 -0.188 0.000 3.019 200 V HA 0.723 4.793 4.120 -0.083 0.000 0.317 200 V C -0.639 175.473 176.094 0.030 0.000 1.094 200 V CA -1.011 61.310 62.300 0.036 0.000 1.000 200 V CB 2.060 33.955 31.823 0.120 0.000 1.060 200 V HN 0.849 nan 8.190 nan 0.000 0.443 201 M N 2.031 121.734 119.600 0.172 0.000 2.550 201 M HA 0.541 4.971 4.480 -0.083 0.000 0.292 201 M C -0.911 175.345 176.300 -0.073 0.000 1.221 201 M CA -0.572 54.764 55.300 0.060 0.000 0.873 201 M CB 2.806 35.427 32.600 0.035 0.000 1.727 201 M HN 0.800 nan 8.290 nan 0.000 0.459 202 K N 1.073 121.188 120.400 -0.475 0.000 2.281 202 K HA 0.387 4.657 4.320 -0.083 0.000 0.272 202 K C 0.148 176.516 176.600 -0.385 0.000 1.048 202 K CA -0.203 55.568 56.287 -0.860 0.000 0.898 202 K CB 1.488 33.102 32.500 -1.478 0.000 1.128 202 K HN 0.717 nan 8.250 nan 0.000 0.460 203 S N 3.767 119.362 115.700 -0.176 0.000 2.118 203 S HA -0.176 4.244 4.470 -0.083 0.000 0.160 203 S C 0.840 175.354 174.600 -0.142 0.000 1.407 203 S CA 1.256 59.401 58.200 -0.090 0.000 2.425 203 S CB -0.406 62.841 63.200 0.079 0.000 0.270 203 S HN 1.036 nan 8.310 nan 0.000 0.349 204 N N 1.098 119.795 118.700 -0.005 0.000 2.048 204 N HA -0.427 4.263 4.740 -0.083 0.000 0.229 204 N C 0.279 175.786 175.510 -0.005 0.000 1.384 204 N CA 1.478 54.536 53.050 0.013 0.000 0.812 204 N CB -1.917 36.602 38.487 0.052 0.000 1.303 204 N HN 0.929 nan 8.380 nan 0.000 0.639 205 N N -0.843 117.830 118.700 -0.045 0.000 2.725 205 N HA -0.260 4.430 4.740 -0.083 0.000 0.249 205 N C -0.807 174.623 175.510 -0.133 0.000 1.103 205 N CA 1.030 54.014 53.050 -0.110 0.000 0.707 205 N CB -0.746 37.694 38.487 -0.080 0.000 1.043 205 N HN 0.525 nan 8.380 nan 0.000 0.553 206 R N -0.645 119.797 120.500 -0.097 0.000 2.643 206 R HA 0.404 4.694 4.340 -0.083 0.000 0.272 206 R C -0.655 175.466 176.300 -0.298 0.000 0.995 206 R CA -0.496 55.514 56.100 -0.151 0.000 1.032 206 R CB 0.564 30.741 30.300 -0.204 0.000 1.126 206 R HN 0.185 nan 8.270 nan 0.000 0.505 207 W N 1.353 122.489 121.300 -0.274 0.000 2.351 207 W HA 0.280 4.894 4.660 -0.077 0.000 0.311 207 W C -0.629 175.512 176.519 -0.629 0.000 1.168 207 W CA -0.011 57.140 57.345 -0.322 0.000 1.200 207 W CB 0.648 29.920 29.460 -0.313 0.000 1.221 207 W HN 0.370 nan 8.180 nan 0.000 0.519 208 Y N 1.632 121.919 120.300 -0.022 0.000 2.376 208 Y HA 0.210 4.711 4.550 -0.082 0.000 0.340 208 Y C 0.156 176.031 175.900 -0.043 0.000 0.965 208 Y CA -1.290 56.773 58.100 -0.062 0.000 1.078 208 Y CB 1.820 40.253 38.460 -0.045 0.000 1.193 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.880 123.717 119.800 0.061 0.000 2.361 209 Q HA 0.207 4.497 4.340 -0.083 0.000 0.250 209 Q C 0.024 176.145 176.000 0.203 0.000 1.023 209 Q CA -0.326 55.531 55.803 0.089 0.000 0.915 209 Q CB 0.619 29.372 28.738 0.025 0.000 1.238 209 Q HN 0.761 nan 8.270 nan 0.000 0.451 210 M N 1.920 121.678 119.600 0.263 0.000 2.534 210 M HA 0.289 4.719 4.480 -0.083 0.000 0.263 210 M C 0.713 177.212 176.300 0.331 0.000 1.152 210 M CA 0.500 55.934 55.300 0.222 0.000 1.145 210 M CB 0.252 32.928 32.600 0.127 0.000 1.333 210 M HN 0.561 nan 8.290 nan 0.000 0.477 211 G N 0.388 109.471 108.800 0.472 0.000 2.695 211 G HA2 0.726 4.636 3.960 -0.083 0.000 0.290 211 G HA3 0.726 4.636 3.960 -0.083 0.000 0.290 211 G C -1.489 173.640 174.900 0.381 0.000 1.410 211 G CA -0.614 44.756 45.100 0.450 0.000 0.844 211 G HN 0.121 nan 8.290 nan 0.000 0.478 212 I N 0.693 121.456 120.570 0.322 0.000 2.465 212 I HA 0.265 4.385 4.170 -0.083 0.000 0.291 212 I C 0.090 176.380 176.117 0.289 0.000 1.014 212 I CA -1.077 60.397 61.300 0.290 0.000 1.093 212 I CB 2.261 40.391 38.000 0.216 0.000 1.267 212 I HN 0.128 nan 8.210 nan 0.000 0.431 213 V N 5.196 125.282 119.914 0.287 0.000 2.509 213 V HA -0.061 4.009 4.120 -0.083 0.000 0.297 213 V C 0.875 176.994 176.094 0.043 0.000 1.014 213 V CA 0.776 63.116 62.300 0.068 0.000 1.127 213 V CB 0.658 32.557 31.823 0.127 0.000 0.925 213 V HN 0.976 nan 8.190 nan 0.000 0.480 214 S N 5.002 120.645 115.700 -0.095 0.000 2.942 214 S HA 0.344 4.764 4.470 -0.083 0.000 0.220 214 S C -0.007 174.745 174.600 0.254 0.000 0.945 214 S CA -0.010 58.290 58.200 0.166 0.000 0.851 214 S CB 0.499 63.825 63.200 0.209 0.000 0.820 214 S HN 0.891 nan 8.310 nan 0.000 0.624 215 W N -0.002 121.259 121.300 -0.065 0.000 3.025 215 W HA 0.631 5.241 4.660 -0.084 0.000 0.343 215 W C -0.578 175.943 176.519 0.003 0.000 1.246 215 W CA -0.505 56.800 57.345 -0.067 0.000 1.178 215 W CB 0.373 29.759 29.460 -0.123 0.000 1.463 215 W HN 0.523 nan 8.180 nan 0.000 0.578 216 G N 0.501 109.505 108.800 0.339 0.000 2.488 216 G HA2 0.502 4.412 3.960 -0.083 0.000 0.301 216 G HA3 0.502 4.412 3.960 -0.083 0.000 0.301 216 G C -1.970 173.104 174.900 0.291 0.000 1.339 216 G CA -0.863 44.360 45.100 0.206 0.000 0.803 216 G HN 0.567 nan 8.290 nan 0.000 0.482 220 c N 1.062 119.685 118.600 0.038 0.000 3.236 220 c HA 0.767 5.287 4.570 -0.083 0.000 0.208 220 c C -0.106 173.999 174.090 0.025 0.000 1.879 220 c CA -0.705 55.645 56.329 0.036 0.000 1.262 220 c CB -1.224 41.313 42.510 0.045 0.000 2.186 220 c HN 0.594 nan 8.230 nan 0.000 0.552 221 R N 0.317 120.801 120.500 -0.027 0.000 3.513 221 R HA 0.124 4.414 4.340 -0.083 0.000 0.243 221 R C -2.193 174.063 176.300 -0.074 0.000 1.033 221 R CA -0.484 55.597 56.100 -0.032 0.000 1.083 221 R CB 0.655 30.944 30.300 -0.018 0.000 1.246 221 R HN 0.190 nan 8.270 nan 0.000 0.526 222 D N 0.372 120.743 120.400 -0.049 0.000 2.455 222 D HA 0.295 4.885 4.640 -0.083 0.000 0.241 222 D C 1.352 177.600 176.300 -0.087 0.000 1.138 222 D CA 2.079 56.043 54.000 -0.061 0.000 0.877 222 D CB 0.565 41.353 40.800 -0.021 0.000 1.187 222 D HN 0.729 nan 8.370 nan 0.000 0.451 223 G N 1.660 110.374 108.800 -0.143 0.000 2.168 223 G HA2 -0.273 3.637 3.960 -0.083 0.000 0.257 223 G HA3 -0.273 3.637 3.960 -0.083 0.000 0.257 223 G C 0.209 174.974 174.900 -0.224 0.000 0.997 223 G CA 0.245 45.271 45.100 -0.123 0.000 0.708 223 G HN 0.417 nan 8.290 nan 0.000 0.520 224 K N -0.828 119.324 120.400 -0.414 0.000 2.267 224 K HA 0.706 4.976 4.320 -0.083 0.000 0.246 224 K C -0.982 175.193 176.600 -0.707 0.000 0.954 224 K CA -0.685 55.421 56.287 -0.301 0.000 0.824 224 K CB 1.891 34.343 32.500 -0.080 0.000 1.167 224 K HN 0.172 nan 8.250 nan 0.000 0.431 225 Y N -1.327 118.988 120.300 0.025 0.000 2.553 225 Y HA 0.392 4.892 4.550 -0.084 0.000 0.347 225 Y C 0.690 176.476 175.900 -0.191 0.000 1.019 225 Y CA -1.091 56.945 58.100 -0.107 0.000 1.032 225 Y CB 1.944 40.246 38.460 -0.262 0.000 1.284 225 Y HN 0.708 nan 8.280 nan 0.000 0.466 226 G N 1.198 109.954 108.800 -0.074 0.000 2.415 226 G HA2 0.482 4.392 3.960 -0.083 0.000 0.269 226 G HA3 0.482 4.392 3.960 -0.083 0.000 0.269 226 G C -1.498 173.043 174.900 -0.598 0.000 1.209 226 G CA -0.129 44.829 45.100 -0.236 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.534 227 F N 0.171 119.607 119.950 -0.857 0.000 2.508 227 F HA 0.586 5.062 4.527 -0.084 0.000 0.325 227 F C -0.554 174.610 175.800 -1.060 0.000 1.090 227 F CA -0.483 56.943 58.000 -0.958 0.000 0.945 227 F CB 2.309 40.325 39.000 -1.641 0.000 1.156 227 F HN 0.339 nan 8.300 nan 0.000 0.463 228 Y N -0.128 119.815 120.300 -0.595 0.000 2.477 228 Y HA 0.401 4.900 4.550 -0.085 0.000 0.347 228 Y C 0.074 175.741 175.900 -0.388 0.000 0.981 228 Y CA -1.402 56.361 58.100 -0.561 0.000 1.033 228 Y CB 1.793 39.579 38.460 -1.123 0.000 1.245 228 Y HN 0.430 nan 8.280 nan 0.000 0.455 229 T N 2.461 117.044 114.554 0.047 0.000 2.928 229 T HA -0.055 4.245 4.350 -0.083 0.000 0.305 229 T C -0.170 174.680 174.700 0.250 0.000 1.035 229 T CA -0.005 62.191 62.100 0.159 0.000 1.145 229 T CB -0.058 68.917 68.868 0.179 0.000 0.963 229 T HN 0.481 nan 8.240 nan 0.000 0.545 230 H N 4.071 123.288 119.070 0.246 0.000 3.109 230 H HA 0.183 4.689 4.556 -0.083 0.000 0.266 230 H C 1.012 176.498 175.328 0.264 0.000 1.334 230 H CA -0.439 55.830 56.048 0.367 0.000 1.456 230 H CB 0.009 29.959 29.762 0.312 0.000 1.587 230 H HN 0.402 nan 8.280 nan 0.000 0.500 231 V N 5.781 125.930 119.914 0.391 0.000 2.255 231 V HA -0.307 3.763 4.120 -0.083 0.000 0.247 231 V C 2.235 178.521 176.094 0.321 0.000 1.051 231 V CA 2.001 64.492 62.300 0.318 0.000 1.018 231 V CB -0.911 31.075 31.823 0.272 0.000 0.641 231 V HN 0.606 nan 8.190 nan 0.000 0.445 232 F N 1.304 121.440 119.950 0.311 0.000 2.120 232 F HA -0.202 4.274 4.527 -0.084 0.000 0.300 232 F C 2.556 178.488 175.800 0.220 0.000 1.095 232 F CA 1.763 59.912 58.000 0.248 0.000 1.249 232 F CB -0.297 38.830 39.000 0.211 0.000 0.995 232 F HN -0.011 nan 8.300 nan 0.000 0.480 233 R N -0.083 120.456 120.500 0.065 0.000 2.237 233 R HA -0.021 4.269 4.340 -0.083 0.000 0.219 233 R C 1.544 177.780 176.300 -0.106 0.000 1.080 233 R CA 1.062 57.064 56.100 -0.163 0.000 0.995 233 R CB -0.292 29.880 30.300 -0.214 0.000 0.875 233 R HN 0.374 nan 8.270 nan 0.000 0.462 234 L N -0.036 121.195 121.223 0.013 0.000 2.728 234 L HA 0.140 4.429 4.340 -0.083 0.000 0.238 234 L C 1.804 178.762 176.870 0.147 0.000 1.143 234 L CA -0.165 54.754 54.840 0.132 0.000 0.937 234 L CB 0.208 42.387 42.059 0.200 0.000 1.225 234 L HN -0.110 nan 8.230 nan 0.000 0.507 235 K N 1.705 122.077 120.400 -0.047 0.000 2.074 235 K HA -0.211 4.059 4.320 -0.083 0.000 0.209 235 K C 1.854 178.425 176.600 -0.048 0.000 1.048 235 K CA 1.748 57.995 56.287 -0.066 0.000 0.926 235 K CB 0.125 32.493 32.500 -0.221 0.000 0.713 235 K HN 0.132 nan 8.250 nan 0.000 0.444 236 K N -0.973 119.392 120.400 -0.058 0.000 2.097 236 K HA -0.120 4.150 4.320 -0.083 0.000 0.206 236 K C 1.905 178.514 176.600 0.014 0.000 1.049 236 K CA 1.439 57.709 56.287 -0.029 0.000 0.933 236 K CB -0.972 31.515 32.500 -0.021 0.000 0.717 236 K HN 0.388 nan 8.250 nan 0.000 0.442 237 W N 1.613 122.885 121.300 -0.046 0.000 2.436 237 W HA 0.076 4.685 4.660 -0.085 0.000 0.284 237 W C 1.439 177.915 176.519 -0.072 0.000 1.225 237 W CA 0.831 58.148 57.345 -0.046 0.000 1.271 237 W CB -0.089 29.382 29.460 0.019 0.000 1.114 237 W HN -0.040 nan 8.180 nan 0.000 0.559 238 I N 0.691 121.141 120.570 -0.201 0.000 2.142 238 I HA -0.372 3.747 4.170 -0.083 0.000 0.240 238 I C 2.596 178.423 176.117 -0.483 0.000 1.078 238 I CA 1.918 62.969 61.300 -0.415 0.000 1.343 238 I CB -0.772 37.159 38.000 -0.115 0.000 1.046 238 I HN 0.014 nan 8.210 nan 0.000 0.405 239 Q N 0.564 120.182 119.800 -0.303 0.000 2.096 239 Q HA -0.224 4.066 4.340 -0.083 0.000 0.204 239 Q C 2.259 178.066 176.000 -0.323 0.000 0.982 239 Q CA 1.586 57.227 55.803 -0.270 0.000 0.850 239 Q CB 0.007 28.651 28.738 -0.157 0.000 0.901 239 Q HN 0.348 nan 8.270 nan 0.000 0.422 240 K N -0.099 120.108 120.400 -0.322 0.000 2.001 240 K HA -0.186 4.084 4.320 -0.083 0.000 0.214 240 K C 2.227 178.582 176.600 -0.407 0.000 1.050 240 K CA 1.795 57.894 56.287 -0.312 0.000 0.934 240 K CB -0.777 31.576 32.500 -0.246 0.000 0.718 240 K HN 0.277 nan 8.250 nan 0.000 0.443 241 V N 0.737 120.300 119.914 -0.585 0.000 2.427 241 V HA -0.192 3.878 4.120 -0.083 0.000 0.248 241 V C 2.050 177.821 176.094 -0.538 0.000 1.051 241 V CA 1.357 63.349 62.300 -0.513 0.000 1.048 241 V CB -0.339 31.025 31.823 -0.765 0.000 0.666 241 V HN 0.236 nan 8.190 nan 0.000 0.456 242 I N 0.629 120.758 120.570 -0.735 0.000 2.142 242 I HA -0.176 3.944 4.170 -0.083 0.000 0.240 242 I C 2.397 178.325 176.117 -0.314 0.000 1.078 242 I CA 2.209 63.050 61.300 -0.766 0.000 1.343 242 I CB -0.519 36.983 38.000 -0.830 0.000 1.046 242 I HN 0.344 nan 8.210 nan 0.000 0.405 243 D N 0.342 120.563 120.400 -0.298 0.000 2.077 243 D HA -0.251 4.339 4.640 -0.083 0.000 0.193 243 D C 2.125 178.302 176.300 -0.205 0.000 0.989 243 D CA 1.213 55.096 54.000 -0.195 0.000 0.831 243 D CB -0.334 40.359 40.800 -0.179 0.000 0.979 243 D HN 0.159 nan 8.370 nan 0.000 0.449 244 Q N -1.518 118.087 119.800 -0.324 0.000 2.291 244 Q HA -0.042 4.248 4.340 -0.083 0.000 0.206 244 Q C 0.619 176.246 176.000 -0.621 0.000 0.976 244 Q CA 1.084 56.568 55.803 -0.531 0.000 0.875 244 Q CB 0.077 28.299 28.738 -0.859 0.000 0.927 244 Q HN 0.288 nan 8.270 nan 0.000 0.450 245 F N -3.149 116.765 119.950 -0.060 0.000 2.871 245 F HA 0.445 4.922 4.527 -0.083 0.000 0.344 245 F C 0.865 176.794 175.800 0.214 0.000 1.078 245 F CA 0.227 58.273 58.000 0.075 0.000 1.149 245 F CB 1.171 40.207 39.000 0.060 0.000 1.087 245 F HN 0.021 nan 8.300 nan 0.000 0.557 246 G N -0.297 108.738 108.800 0.391 0.000 2.791 246 G HA2 0.460 4.370 3.960 -0.083 0.000 0.158 246 G HA3 0.460 4.370 3.960 -0.083 0.000 0.158 246 G C -0.840 174.278 174.900 0.364 0.000 1.193 246 G CA 0.067 45.453 45.100 0.476 0.000 1.032 246 G HN 0.148 nan 8.290 nan 0.000 0.557 247 E N 0.000 120.494 120.200 0.489 0.000 2.725 247 E HA 0.000 4.300 4.350 -0.083 0.000 0.291 247 E CA 0.000 56.599 56.400 0.331 0.000 0.976 247 E CB 0.000 29.879 29.700 0.298 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440