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 2uz0_1_D DATA FIRST_RESID -4 DATA SEQUENCE GAXDPAVXKI EYYSQVLDXE WGVNVLYPDX XXXXXXXXED IPVLYLLHGX DATA SEQUENCE SGNHNSWLKR TNVERLLRGT NLIVVXPNTS NGWYTDTQYG FDYYTALAEE DATA SEQUENCE LPQVLKRFFP NXTSKREKTF IAGLSXGGYG CFKLALTTNR FSHAASFSGA DATA SEQUENCE LSFQNXXXXX XXXGSPAYWR GVFGEIRDWT TSPYSLESLA KKSDKKTKLW DATA SEQUENCE AWCGEQDFLY EANNLAVKNL KKLGFDVTYS HSAGTHEWYY WEKQLEVFLT DATA SEQUENCE TLPIDFKLEE RL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.609 3.960 -0.584 0.000 0.244 -4 G C 0.000 174.902 174.900 0.003 0.000 0.946 -4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 0 P HA 0.391 nan 4.420 nan 0.000 0.271 0 P C -0.639 176.684 177.300 0.039 0.000 1.218 0 P CA -0.356 62.763 63.100 0.031 0.000 0.780 0 P CB 0.542 32.253 31.700 0.020 0.000 0.901 1 A N 2.658 125.512 122.820 0.057 0.000 2.386 1 A HA 0.439 4.408 4.320 -0.584 0.000 0.248 1 A C 0.275 177.887 177.584 0.047 0.000 1.082 1 A CA -0.227 51.838 52.037 0.046 0.000 0.789 1 A CB 0.059 19.084 19.000 0.040 0.000 1.025 1 A HN 0.388 nan 8.150 nan 0.000 0.490 5 I N 2.452 123.142 120.570 0.200 0.000 2.354 5 I HA 0.260 4.079 4.170 -0.584 0.000 0.292 5 I C -0.263 176.010 176.117 0.260 0.000 0.989 5 I CA -0.653 60.779 61.300 0.219 0.000 1.188 5 I CB 1.689 39.860 38.000 0.286 0.000 1.342 5 I HN 0.439 nan 8.210 nan 0.000 0.457 6 E N 6.806 127.134 120.200 0.213 0.000 2.113 6 E HA 0.392 4.391 4.350 -0.584 0.000 0.273 6 E C -1.470 175.310 176.600 0.301 0.000 0.924 6 E CA -0.538 55.976 56.400 0.189 0.000 0.764 6 E CB 1.349 31.120 29.700 0.117 0.000 1.104 6 E HN 0.491 nan 8.360 nan 0.000 0.406 7 Y N 0.692 121.119 120.300 0.211 0.000 2.553 7 Y HA 0.448 4.646 4.550 -0.585 0.000 0.347 7 Y C -1.341 174.734 175.900 0.291 0.000 1.019 7 Y CA -1.776 56.487 58.100 0.271 0.000 1.032 7 Y CB 0.725 39.383 38.460 0.328 0.000 1.284 7 Y HN 0.428 nan 8.280 nan 0.000 0.466 8 Y N 2.584 122.993 120.300 0.181 0.000 2.436 8 Y HA 0.377 4.577 4.550 -0.583 0.000 0.336 8 Y C 0.199 176.165 175.900 0.111 0.000 1.049 8 Y CA -0.074 58.071 58.100 0.075 0.000 1.294 8 Y CB 0.975 39.489 38.460 0.091 0.000 1.179 8 Y HN 0.764 nan 8.280 nan 0.000 0.520 9 S N 5.461 120.760 115.700 -0.668 0.000 2.411 9 S HA 0.115 4.234 4.470 -0.584 0.000 0.294 9 S C 0.838 174.844 174.600 -0.991 0.000 1.115 9 S CA -0.749 57.115 58.200 -0.559 0.000 1.071 9 S CB 0.916 63.832 63.200 -0.473 0.000 0.967 9 S HN 0.920 nan 8.310 nan 0.000 0.488 10 Q N 4.731 124.163 119.800 -0.614 0.000 2.119 10 Q HA -0.041 3.949 4.340 -0.584 0.000 0.201 10 Q C 1.612 177.449 176.000 -0.273 0.000 0.972 10 Q CA 1.927 57.517 55.803 -0.354 0.000 0.847 10 Q CB -0.620 28.113 28.738 -0.008 0.000 0.903 10 Q HN 0.666 nan 8.270 nan 0.000 0.433 11 V N 0.291 120.053 119.914 -0.253 0.000 2.343 11 V HA -0.228 3.542 4.120 -0.584 0.000 0.247 11 V C 2.076 177.969 176.094 -0.335 0.000 1.051 11 V CA 1.752 63.914 62.300 -0.231 0.000 1.036 11 V CB -0.430 31.286 31.823 -0.179 0.000 0.654 11 V HN 0.378 nan 8.190 nan 0.000 0.451 12 L N -0.688 120.261 121.223 -0.457 0.000 2.567 12 L HA 0.179 4.168 4.340 -0.584 0.000 0.225 12 L C 0.870 177.442 176.870 -0.498 0.000 1.119 12 L CA 0.029 54.521 54.840 -0.580 0.000 0.871 12 L CB -0.438 41.162 42.059 -0.765 0.000 1.036 12 L HN 0.423 nan 8.230 nan 0.000 0.459 16 W N 1.618 122.718 121.300 -0.333 0.000 3.055 16 W HA 0.763 5.070 4.660 -0.588 0.000 0.340 16 W C -0.788 175.469 176.519 -0.437 0.000 1.180 16 W CA -0.591 56.502 57.345 -0.419 0.000 1.077 16 W CB 2.293 31.388 29.460 -0.608 0.000 1.479 16 W HN 0.634 nan 8.180 nan 0.000 0.593 17 G N 0.333 108.714 108.800 -0.699 0.000 2.612 17 G HA2 0.708 4.318 3.960 -0.584 0.000 0.298 17 G HA3 0.708 4.318 3.960 -0.584 0.000 0.298 17 G C -2.005 172.693 174.900 -0.337 0.000 1.336 17 G CA -0.326 44.462 45.100 -0.519 0.000 0.953 17 G HN 0.892 nan 8.290 nan 0.000 0.482 18 V N 0.388 120.369 119.914 0.113 0.000 3.087 18 V HA 0.800 4.570 4.120 -0.584 0.000 0.306 18 V C -1.201 175.089 176.094 0.327 0.000 1.187 18 V CA -1.501 60.959 62.300 0.268 0.000 0.999 18 V CB 2.448 34.486 31.823 0.358 0.000 1.049 18 V HN 0.603 nan 8.190 nan 0.000 0.431 19 N N 1.646 120.542 118.700 0.328 0.000 2.361 19 N HA 0.831 5.220 4.740 -0.584 0.000 0.302 19 N C -1.291 174.324 175.510 0.175 0.000 1.074 19 N CA -0.384 52.811 53.050 0.242 0.000 0.850 19 N CB 2.390 41.003 38.487 0.209 0.000 1.228 19 N HN 0.578 nan 8.380 nan 0.000 0.491 20 V N 2.235 122.230 119.914 0.135 0.000 2.656 20 V HA 0.452 4.221 4.120 -0.584 0.000 0.307 20 V C -0.206 175.907 176.094 0.030 0.000 1.051 20 V CA -0.789 61.547 62.300 0.061 0.000 0.893 20 V CB 2.074 33.926 31.823 0.047 0.000 0.999 20 V HN 0.414 nan 8.190 nan 0.000 0.426 21 L N 4.685 125.902 121.223 -0.011 0.000 2.272 21 L HA 0.526 4.515 4.340 -0.584 0.000 0.289 21 L C -1.140 175.698 176.870 -0.053 0.000 1.032 21 L CA -0.454 54.380 54.840 -0.010 0.000 0.810 21 L CB 0.976 43.027 42.059 -0.014 0.000 1.205 21 L HN 0.603 nan 8.230 nan 0.000 0.422 22 Y N 5.570 125.790 120.300 -0.133 0.000 2.328 22 Y HA 0.413 4.613 4.550 -0.584 0.000 0.336 22 Y C -2.070 173.774 175.900 -0.094 0.000 0.960 22 Y CA -2.049 55.951 58.100 -0.166 0.000 1.134 22 Y CB 1.916 40.235 38.460 -0.235 0.000 1.166 22 Y HN 0.381 nan 8.280 nan 0.000 0.464 23 P HA 0.091 nan 4.420 nan 0.000 0.271 23 P C -0.924 176.437 177.300 0.103 0.000 1.218 23 P CA 0.333 63.426 63.100 -0.012 0.000 0.780 23 P CB 0.901 32.544 31.700 -0.095 0.000 0.901 35 D N 1.338 121.746 120.400 0.014 0.000 2.705 35 D HA -0.180 4.109 4.640 -0.584 0.000 0.240 35 D C -0.729 175.555 176.300 -0.026 0.000 1.137 35 D CA 0.434 54.431 54.000 -0.005 0.000 0.677 35 D CB -1.604 39.194 40.800 -0.003 0.000 1.049 35 D HN 0.275 nan 8.370 nan 0.000 0.427 36 I N 0.489 121.033 120.570 -0.044 0.000 2.471 36 I HA 0.252 4.072 4.170 -0.584 0.000 0.286 36 I C -1.558 174.492 176.117 -0.112 0.000 1.079 36 I CA -1.798 59.449 61.300 -0.089 0.000 1.398 36 I CB 0.687 38.587 38.000 -0.166 0.000 1.403 36 I HN 0.020 nan 8.210 nan 0.000 0.530 37 P HA 0.027 nan 4.420 nan 0.000 0.268 37 P C -0.764 176.442 177.300 -0.156 0.000 1.208 37 P CA -0.057 62.967 63.100 -0.126 0.000 0.777 37 P CB 0.808 32.528 31.700 0.033 0.000 0.875 38 V N 4.412 124.186 119.914 -0.234 0.000 2.656 38 V HA 0.559 4.329 4.120 -0.584 0.000 0.307 38 V C -1.272 174.787 176.094 -0.059 0.000 1.051 38 V CA -0.969 61.229 62.300 -0.169 0.000 0.893 38 V CB 1.650 33.370 31.823 -0.171 0.000 0.999 38 V HN 0.299 nan 8.190 nan 0.000 0.426 39 L N 7.534 128.766 121.223 0.015 0.000 2.305 39 L HA 0.612 4.602 4.340 -0.584 0.000 0.284 39 L C -1.256 175.619 176.870 0.009 0.000 1.013 39 L CA -0.066 54.870 54.840 0.161 0.000 0.819 39 L CB 1.386 43.545 42.059 0.166 0.000 1.227 39 L HN 0.658 nan 8.230 nan 0.000 0.417 40 Y N 5.432 125.813 120.300 0.134 0.000 2.316 40 Y HA 0.481 4.680 4.550 -0.586 0.000 0.331 40 Y C -0.274 175.614 175.900 -0.021 0.000 1.083 40 Y CA -0.148 58.001 58.100 0.082 0.000 1.206 40 Y CB 1.370 39.907 38.460 0.129 0.000 1.195 40 Y HN 0.488 nan 8.280 nan 0.000 0.497 41 L N 5.316 126.575 121.223 0.059 0.000 2.377 41 L HA 0.482 4.472 4.340 -0.584 0.000 0.270 41 L C -1.683 175.220 176.870 0.054 0.000 0.991 41 L CA -0.735 54.012 54.840 -0.154 0.000 0.851 41 L CB 0.789 42.588 42.059 -0.434 0.000 1.218 41 L HN 0.469 nan 8.230 nan 0.000 0.420 42 L N 5.350 126.656 121.223 0.138 0.000 2.295 42 L HA 0.449 4.438 4.340 -0.584 0.000 0.285 42 L C 0.455 177.666 176.870 0.568 0.000 1.035 42 L CA -0.288 54.712 54.840 0.266 0.000 0.806 42 L CB 0.999 42.976 42.059 -0.136 0.000 1.214 42 L HN 0.619 nan 8.230 nan 0.000 0.426 43 H N 1.008 120.438 119.070 0.601 0.000 2.597 43 H HA 0.599 4.803 4.556 -0.587 0.000 0.370 43 H C -0.070 175.407 175.328 0.250 0.000 1.281 43 H CA -0.430 55.883 56.048 0.442 0.000 1.422 43 H CB 0.845 30.815 29.762 0.346 0.000 1.524 43 H HN 0.600 nan 8.280 nan 0.000 0.607 47 G N 1.901 110.734 108.800 0.054 0.000 2.557 47 G HA2 0.736 4.346 3.960 -0.584 0.000 0.302 47 G HA3 0.736 4.346 3.960 -0.584 0.000 0.302 47 G C -0.459 174.111 174.900 -0.549 0.000 1.311 47 G CA -0.286 44.769 45.100 -0.077 0.000 1.030 47 G HN 0.836 nan 8.290 nan 0.000 0.509 48 N N -3.429 114.858 118.700 -0.688 0.000 3.526 48 N HA 0.059 4.448 4.740 -0.584 0.000 0.328 48 N C 0.881 176.247 175.510 -0.240 0.000 1.601 48 N CA -0.406 52.201 53.050 -0.738 0.000 0.834 48 N CB 0.375 38.695 38.487 -0.278 0.000 1.983 48 N HN 0.548 nan 8.380 nan 0.000 0.579 49 H N -0.228 118.797 119.070 -0.075 0.000 2.489 49 H HA 0.044 4.249 4.556 -0.585 0.000 0.293 49 H C 0.336 175.735 175.328 0.118 0.000 1.066 49 H CA 1.186 57.310 56.048 0.127 0.000 1.305 49 H CB -0.692 29.136 29.762 0.109 0.000 1.386 49 H HN 0.433 nan 8.280 nan 0.000 0.551 50 N N 0.796 119.282 118.700 -0.358 0.000 2.467 50 N HA -0.025 4.364 4.740 -0.584 0.000 0.184 50 N C 1.643 177.096 175.510 -0.095 0.000 1.106 50 N CA 0.531 53.445 53.050 -0.227 0.000 0.892 50 N CB 0.123 38.416 38.487 -0.323 0.000 0.969 50 N HN 0.282 nan 8.380 nan 0.000 0.454 51 S N 0.392 116.071 115.700 -0.037 0.000 2.359 51 S HA -0.144 3.976 4.470 -0.584 0.000 0.223 51 S C 1.520 175.988 174.600 -0.221 0.000 1.039 51 S CA 1.076 59.225 58.200 -0.085 0.000 1.042 51 S CB -0.359 62.900 63.200 0.098 0.000 0.915 51 S HN 0.497 nan 8.310 nan 0.000 0.439 52 W N 1.715 123.012 121.300 -0.005 0.000 2.374 52 W HA 0.064 4.375 4.660 -0.581 0.000 0.288 52 W C 1.993 178.441 176.519 -0.119 0.000 1.218 52 W CA 0.389 57.712 57.345 -0.038 0.000 1.245 52 W CB -0.505 29.038 29.460 0.139 0.000 1.126 52 W HN 0.242 nan 8.180 nan 0.000 0.545 53 L N -0.059 121.228 121.223 0.106 0.000 2.093 53 L HA -0.164 3.825 4.340 -0.584 0.000 0.208 53 L C 2.170 178.987 176.870 -0.088 0.000 1.085 53 L CA 1.350 56.201 54.840 0.019 0.000 0.755 53 L CB -0.689 41.382 42.059 0.020 0.000 0.904 53 L HN -0.068 nan 8.230 nan 0.000 0.435 54 K N -0.613 119.686 120.400 -0.169 0.000 2.228 54 K HA -0.003 3.967 4.320 -0.584 0.000 0.202 54 K C 1.794 178.198 176.600 -0.327 0.000 1.051 54 K CA 0.618 56.776 56.287 -0.216 0.000 0.960 54 K CB 0.240 32.613 32.500 -0.212 0.000 0.743 54 K HN 0.107 nan 8.250 nan 0.000 0.458 55 R N 0.203 120.372 120.500 -0.552 0.000 2.404 55 R HA 0.104 4.093 4.340 -0.584 0.000 0.237 55 R C 0.611 176.533 176.300 -0.630 0.000 0.907 55 R CA 0.437 56.002 56.100 -0.893 0.000 1.063 55 R CB 0.979 30.008 30.300 -2.119 0.000 1.134 55 R HN 0.248 nan 8.270 nan 0.000 0.529 56 T N -2.928 111.427 114.554 -0.331 0.000 2.841 56 T HA 0.334 4.333 4.350 -0.584 0.000 0.296 56 T C 0.007 174.705 174.700 -0.003 0.000 1.166 56 T CA -0.754 61.301 62.100 -0.075 0.000 1.007 56 T CB 1.732 70.687 68.868 0.146 0.000 1.253 56 T HN -0.219 nan 8.240 nan 0.000 0.511 57 N N 1.050 119.772 118.700 0.036 0.000 2.410 57 N HA 0.095 4.485 4.740 -0.584 0.000 0.231 57 N C 1.621 177.174 175.510 0.071 0.000 1.172 57 N CA 0.014 53.088 53.050 0.040 0.000 0.849 57 N CB 0.315 38.818 38.487 0.028 0.000 1.116 57 N HN 0.503 nan 8.380 nan 0.000 0.485 58 V N 0.656 120.639 119.914 0.114 0.000 2.380 58 V HA -0.281 3.488 4.120 -0.584 0.000 0.251 58 V C 1.929 178.063 176.094 0.067 0.000 1.063 58 V CA 1.938 64.303 62.300 0.108 0.000 1.055 58 V CB -0.009 31.910 31.823 0.160 0.000 0.657 58 V HN 0.372 nan 8.190 nan 0.000 0.455 59 E N -0.604 119.630 120.200 0.057 0.000 2.058 59 E HA -0.283 3.716 4.350 -0.584 0.000 0.194 59 E C 2.453 179.077 176.600 0.040 0.000 0.997 59 E CA 1.642 58.067 56.400 0.041 0.000 0.801 59 E CB -0.214 29.505 29.700 0.030 0.000 0.746 59 E HN 0.525 nan 8.360 nan 0.000 0.450 60 R N 0.305 120.829 120.500 0.040 0.000 2.092 60 R HA -0.127 3.862 4.340 -0.584 0.000 0.231 60 R C 2.385 178.722 176.300 0.061 0.000 1.119 60 R CA 0.635 56.758 56.100 0.037 0.000 0.970 60 R CB -0.176 30.141 30.300 0.028 0.000 0.864 60 R HN 0.086 nan 8.270 nan 0.000 0.440 61 L N 0.542 121.818 121.223 0.088 0.000 2.131 61 L HA -0.134 3.855 4.340 -0.584 0.000 0.210 61 L C 1.571 178.577 176.870 0.227 0.000 1.092 61 L CA 1.562 56.502 54.840 0.166 0.000 0.759 61 L CB -0.166 41.965 42.059 0.119 0.000 0.903 61 L HN 0.219 nan 8.230 nan 0.000 0.435 62 L N -0.400 120.895 121.223 0.120 0.000 2.591 62 L HA 0.041 4.030 4.340 -0.584 0.000 0.228 62 L C 1.051 177.963 176.870 0.070 0.000 1.133 62 L CA 0.242 55.142 54.840 0.099 0.000 0.880 62 L CB -0.938 41.143 42.059 0.036 0.000 1.033 62 L HN 0.312 nan 8.230 nan 0.000 0.450 63 R N 0.317 120.848 120.500 0.052 0.000 2.537 63 R HA 0.073 4.062 4.340 -0.584 0.000 0.281 63 R C 1.173 177.472 176.300 -0.002 0.000 0.988 63 R CA 1.035 57.145 56.100 0.016 0.000 1.077 63 R CB 0.156 30.457 30.300 0.001 0.000 0.932 63 R HN 0.378 nan 8.270 nan 0.000 0.409 64 G N 3.053 111.849 108.800 -0.007 0.000 2.166 64 G HA2 -0.275 3.335 3.960 -0.584 0.000 0.260 64 G HA3 -0.275 3.335 3.960 -0.584 0.000 0.260 64 G C -0.137 174.756 174.900 -0.012 0.000 0.986 64 G CA 0.761 45.849 45.100 -0.019 0.000 0.683 64 G HN 0.634 nan 8.290 nan 0.000 0.527 65 T N 0.241 114.804 114.554 0.015 0.000 2.758 65 T HA 0.434 4.434 4.350 -0.584 0.000 0.285 65 T C 0.125 174.830 174.700 0.007 0.000 0.981 65 T CA -0.421 61.703 62.100 0.039 0.000 0.965 65 T CB 1.362 70.307 68.868 0.128 0.000 0.927 65 T HN 0.276 nan 8.240 nan 0.000 0.448 66 N N 3.575 122.273 118.700 -0.002 0.000 2.739 66 N HA 0.337 4.727 4.740 -0.584 0.000 0.266 66 N C -1.196 174.290 175.510 -0.039 0.000 1.168 66 N CA -0.345 52.687 53.050 -0.030 0.000 1.055 66 N CB -0.463 38.012 38.487 -0.020 0.000 1.393 66 N HN 0.429 nan 8.380 nan 0.000 0.514 67 L N 3.427 124.605 121.223 -0.074 0.000 2.588 67 L HA 0.537 4.526 4.340 -0.584 0.000 0.263 67 L C -1.339 175.432 176.870 -0.164 0.000 0.935 67 L CA -0.505 54.288 54.840 -0.077 0.000 0.891 67 L CB 1.407 43.457 42.059 -0.015 0.000 1.318 67 L HN 0.203 nan 8.230 nan 0.000 0.409 68 I N 5.003 125.433 120.570 -0.234 0.000 2.395 68 I HA 0.430 4.249 4.170 -0.584 0.000 0.289 68 I C -0.501 175.493 176.117 -0.206 0.000 1.023 68 I CA -0.633 60.480 61.300 -0.311 0.000 1.350 68 I CB 1.502 39.250 38.000 -0.420 0.000 1.409 68 I HN 0.309 nan 8.210 nan 0.000 0.507 69 V N 7.461 127.270 119.914 -0.174 0.000 2.417 69 V HA 0.426 4.195 4.120 -0.584 0.000 0.291 69 V C 0.182 176.189 176.094 -0.143 0.000 1.024 69 V CA -0.533 61.683 62.300 -0.141 0.000 0.861 69 V CB 1.723 33.491 31.823 -0.091 0.000 0.985 69 V HN 0.434 nan 8.190 nan 0.000 0.436 73 N N -0.917 118.117 118.700 0.557 0.000 2.354 73 N HA 0.463 4.853 4.740 -0.584 0.000 0.287 73 N C -0.269 175.652 175.510 0.685 0.000 1.016 73 N CA -0.142 53.229 53.050 0.536 0.000 0.871 73 N CB 1.888 40.366 38.487 -0.015 0.000 1.299 73 N HN 0.469 nan 8.380 nan 0.000 0.482 74 T N 1.327 116.171 114.554 0.484 0.000 3.044 74 T HA 0.111 4.111 4.350 -0.584 0.000 0.260 74 T C 0.111 174.572 174.700 -0.399 0.000 1.019 74 T CA 0.299 62.308 62.100 -0.151 0.000 0.921 74 T CB -0.399 67.962 68.868 -0.845 0.000 1.053 74 T HN 0.570 nan 8.240 nan 0.000 0.533 75 S N 2.183 117.909 115.700 0.043 0.000 3.447 75 S HA -0.231 3.888 4.470 -0.584 0.000 0.371 75 S C 0.470 175.035 174.600 -0.058 0.000 0.951 75 S CA 0.840 59.057 58.200 0.028 0.000 1.269 75 S CB -1.927 61.440 63.200 0.279 0.000 0.919 75 S HN 0.803 nan 8.310 nan 0.000 0.516 76 N N -1.857 116.812 118.700 -0.051 0.000 2.753 76 N HA -0.187 4.203 4.740 -0.584 0.000 0.251 76 N C 0.547 176.118 175.510 0.102 0.000 1.097 76 N CA 1.528 54.594 53.050 0.027 0.000 0.786 76 N CB -1.546 36.995 38.487 0.090 0.000 1.137 76 N HN 0.790 nan 8.380 nan 0.000 0.566 77 G N -2.318 106.364 108.800 -0.196 0.000 3.284 77 G HA2 0.175 3.785 3.960 -0.584 0.000 0.236 77 G HA3 0.175 3.785 3.960 -0.584 0.000 0.236 77 G C 0.214 175.165 174.900 0.085 0.000 1.158 77 G CA 0.194 45.248 45.100 -0.078 0.000 0.774 77 G HN 0.441 nan 8.290 nan 0.000 0.545 78 W N -1.227 119.978 121.300 -0.159 0.000 4.551 78 W HA -0.270 4.009 4.660 -0.633 0.000 0.343 78 W C 0.203 176.917 176.519 0.325 0.000 1.269 78 W CA 0.257 57.660 57.345 0.097 0.000 0.799 78 W CB -2.835 26.678 29.460 0.088 0.000 2.352 78 W HN 0.413 nan 8.180 nan 0.000 1.462 79 Y N -2.371 118.113 120.300 0.308 0.000 3.491 79 Y HA -0.296 3.899 4.550 -0.591 0.000 0.215 79 Y C 0.840 177.045 175.900 0.508 0.000 1.219 79 Y CA 1.389 59.707 58.100 0.364 0.000 1.485 79 Y CB -1.978 36.666 38.460 0.306 0.000 1.450 79 Y HN 0.058 nan 8.280 nan 0.000 0.603 80 T N -0.390 114.486 114.554 0.537 0.000 2.893 80 T HA 0.336 4.335 4.350 -0.584 0.000 0.293 80 T C -0.475 174.441 174.700 0.361 0.000 1.027 80 T CA -1.078 61.304 62.100 0.471 0.000 0.988 80 T CB 1.569 70.673 68.868 0.394 0.000 1.043 80 T HN -0.093 nan 8.240 nan 0.000 0.461 81 D N 3.507 124.082 120.400 0.292 0.000 2.348 81 D HA 0.222 4.511 4.640 -0.584 0.000 0.259 81 D C 0.969 177.306 176.300 0.063 0.000 1.296 81 D CA 0.184 54.272 54.000 0.146 0.000 0.931 81 D CB 0.475 41.350 40.800 0.126 0.000 1.067 81 D HN 0.584 nan 8.370 nan 0.000 0.503 82 T N 0.039 114.543 114.554 -0.084 0.000 2.788 82 T HA 0.050 4.049 4.350 -0.584 0.000 0.287 82 T C 1.172 175.753 174.700 -0.197 0.000 1.007 82 T CA -0.616 61.338 62.100 -0.244 0.000 1.005 82 T CB 1.105 69.506 68.868 -0.779 0.000 1.012 82 T HN 0.112 nan 8.240 nan 0.000 0.530 83 Q N 0.176 119.909 119.800 -0.113 0.000 2.435 83 Q HA 0.003 3.992 4.340 -0.584 0.000 0.207 83 Q C 0.980 177.026 176.000 0.077 0.000 0.956 83 Q CA 0.917 56.732 55.803 0.020 0.000 0.917 83 Q CB -0.335 28.449 28.738 0.077 0.000 0.997 83 Q HN 1.020 nan 8.270 nan 0.000 0.497 84 Y N -2.984 117.358 120.300 0.070 0.000 2.658 84 Y HA 0.596 4.793 4.550 -0.588 0.000 0.276 84 Y C 1.014 177.039 175.900 0.208 0.000 1.167 84 Y CA -0.199 57.966 58.100 0.108 0.000 1.230 84 Y CB 0.161 38.664 38.460 0.073 0.000 1.144 84 Y HN 0.018 nan 8.280 nan 0.000 0.529 85 G N 0.231 109.033 108.800 0.003 0.000 2.141 85 G HA2 -0.281 3.328 3.960 -0.584 0.000 0.242 85 G HA3 -0.281 3.328 3.960 -0.584 0.000 0.242 85 G C -0.426 174.377 174.900 -0.162 0.000 0.982 85 G CA -0.162 44.920 45.100 -0.029 0.000 0.662 85 G HN 0.375 nan 8.290 nan 0.000 0.527 86 F N 1.673 121.343 119.950 -0.467 0.000 2.332 86 F HA 0.378 4.556 4.527 -0.581 0.000 0.368 86 F C 0.022 175.447 175.800 -0.624 0.000 1.110 86 F CA -0.935 56.693 58.000 -0.620 0.000 1.087 86 F CB 1.300 39.829 39.000 -0.784 0.000 1.235 86 F HN -0.113 nan 8.300 nan 0.000 0.470 87 D N 4.287 124.464 120.400 -0.373 0.000 2.619 87 D HA 0.017 4.306 4.640 -0.584 0.000 0.224 87 D C 0.838 177.064 176.300 -0.123 0.000 1.133 87 D CA 0.226 54.118 54.000 -0.181 0.000 1.017 87 D CB -0.000 40.724 40.800 -0.127 0.000 1.077 87 D HN 0.482 nan 8.370 nan 0.000 0.503 88 Y N -0.276 120.054 120.300 0.050 0.000 2.242 88 Y HA -0.220 3.982 4.550 -0.580 0.000 0.291 88 Y C 2.122 178.113 175.900 0.151 0.000 1.137 88 Y CA 0.766 58.911 58.100 0.074 0.000 1.181 88 Y CB -0.502 38.020 38.460 0.105 0.000 0.989 88 Y HN 0.354 nan 8.280 nan 0.000 0.527 89 Y N 0.521 120.980 120.300 0.265 0.000 2.114 89 Y HA -0.253 3.945 4.550 -0.586 0.000 0.284 89 Y C 2.427 178.419 175.900 0.153 0.000 1.143 89 Y CA 2.263 60.504 58.100 0.235 0.000 1.135 89 Y CB -0.709 37.877 38.460 0.211 0.000 0.980 89 Y HN 0.010 nan 8.280 nan 0.000 0.499 90 T N 0.888 115.513 114.554 0.119 0.000 2.746 90 T HA -0.210 3.789 4.350 -0.584 0.000 0.267 90 T C 2.097 176.753 174.700 -0.074 0.000 1.039 90 T CA 1.516 63.612 62.100 -0.007 0.000 1.142 90 T CB -0.820 68.081 68.868 0.055 0.000 0.866 90 T HN 0.512 nan 8.240 nan 0.000 0.444 91 A N 0.813 123.611 122.820 -0.037 0.000 1.933 91 A HA 0.029 3.998 4.320 -0.584 0.000 0.218 91 A C 2.207 179.816 177.584 0.042 0.000 1.175 91 A CA 1.243 53.262 52.037 -0.030 0.000 0.628 91 A CB -0.566 18.379 19.000 -0.090 0.000 0.814 91 A HN 0.506 nan 8.150 nan 0.000 0.444 92 L N -2.113 119.140 121.223 0.049 0.000 2.357 92 L HA 0.148 4.137 4.340 -0.584 0.000 0.211 92 L C 2.820 179.654 176.870 -0.060 0.000 1.075 92 L CA 0.705 55.607 54.840 0.104 0.000 0.830 92 L CB -0.297 41.922 42.059 0.267 0.000 0.996 92 L HN 0.344 nan 8.230 nan 0.000 0.467 93 A N -0.336 122.316 122.820 -0.281 0.000 1.970 93 A HA -0.057 3.912 4.320 -0.584 0.000 0.216 93 A C 2.087 179.540 177.584 -0.218 0.000 1.170 93 A CA 1.095 52.915 52.037 -0.361 0.000 0.645 93 A CB 0.022 18.514 19.000 -0.846 0.000 0.816 93 A HN 0.280 nan 8.150 nan 0.000 0.447 94 E N -1.052 119.046 120.200 -0.171 0.000 2.280 94 E HA -0.003 3.997 4.350 -0.584 0.000 0.197 94 E C 1.866 178.429 176.600 -0.062 0.000 0.913 94 E CA 0.753 57.095 56.400 -0.097 0.000 0.995 94 E CB -0.535 29.124 29.700 -0.070 0.000 0.991 94 E HN 0.728 nan 8.360 nan 0.000 0.484 95 E N 1.051 121.223 120.200 -0.046 0.000 2.046 95 E HA -0.138 3.861 4.350 -0.584 0.000 0.190 95 E C 2.206 178.794 176.600 -0.021 0.000 0.982 95 E CA 0.553 56.937 56.400 -0.027 0.000 0.800 95 E CB 0.054 29.747 29.700 -0.012 0.000 0.756 95 E HN -0.006 nan 8.360 nan 0.000 0.449 96 L N 1.327 122.567 121.223 0.028 0.000 2.012 96 L HA -0.111 3.878 4.340 -0.584 0.000 0.210 96 L C -1.062 175.828 176.870 0.033 0.000 1.073 96 L CA 1.992 56.853 54.840 0.034 0.000 0.748 96 L CB -1.090 41.079 42.059 0.184 0.000 0.891 96 L HN 0.123 nan 8.230 nan 0.000 0.431 97 P HA -0.199 nan 4.420 nan 0.000 0.216 97 P C 1.451 178.747 177.300 -0.006 0.000 1.150 97 P CA 1.581 64.737 63.100 0.092 0.000 0.837 97 P CB -0.064 31.652 31.700 0.027 0.000 0.786 98 Q N -0.873 118.893 119.800 -0.056 0.000 2.046 98 Q HA -0.090 3.900 4.340 -0.584 0.000 0.200 98 Q C 2.158 178.047 176.000 -0.185 0.000 0.975 98 Q CA 1.199 56.945 55.803 -0.095 0.000 0.836 98 Q CB -0.871 27.818 28.738 -0.082 0.000 0.896 98 Q HN 0.085 nan 8.270 nan 0.000 0.428 99 V N 1.331 121.099 119.914 -0.242 0.000 2.287 99 V HA -0.272 3.497 4.120 -0.584 0.000 0.248 99 V C 2.193 177.883 176.094 -0.673 0.000 1.053 99 V CA 1.699 63.709 62.300 -0.484 0.000 1.027 99 V CB -0.520 31.012 31.823 -0.486 0.000 0.646 99 V HN 0.344 nan 8.190 nan 0.000 0.447 100 L N -0.427 120.608 121.223 -0.312 0.000 2.093 100 L HA -0.158 3.831 4.340 -0.584 0.000 0.208 100 L C 2.554 179.414 176.870 -0.017 0.000 1.085 100 L CA 1.428 56.225 54.840 -0.071 0.000 0.755 100 L CB -0.579 41.598 42.059 0.196 0.000 0.904 100 L HN 0.262 nan 8.230 nan 0.000 0.435 101 K N 0.696 121.073 120.400 -0.038 0.000 2.147 101 K HA -0.181 3.789 4.320 -0.584 0.000 0.205 101 K C 2.177 178.739 176.600 -0.064 0.000 1.049 101 K CA 1.260 57.550 56.287 0.004 0.000 0.936 101 K CB -0.157 32.338 32.500 -0.008 0.000 0.722 101 K HN 0.052 nan 8.250 nan 0.000 0.446 102 R N -0.965 119.412 120.500 -0.205 0.000 2.081 102 R HA -0.105 3.885 4.340 -0.584 0.000 0.235 102 R C 1.757 177.949 176.300 -0.179 0.000 1.131 102 R CA 1.609 57.576 56.100 -0.222 0.000 0.960 102 R CB -0.253 29.856 30.300 -0.318 0.000 0.856 102 R HN 0.140 nan 8.270 nan 0.000 0.436 103 F N -0.341 119.417 119.950 -0.320 0.000 2.146 103 F HA -0.021 4.155 4.527 -0.585 0.000 0.298 103 F C 0.699 176.134 175.800 -0.607 0.000 1.096 103 F CA 0.831 58.442 58.000 -0.648 0.000 1.275 103 F CB -0.226 38.009 39.000 -1.276 0.000 1.008 103 F HN -0.106 nan 8.300 nan 0.000 0.480 104 F N 0.052 120.135 119.950 0.222 0.000 2.531 104 F HA 0.410 4.586 4.527 -0.585 0.000 0.333 104 F C -1.879 174.001 175.800 0.133 0.000 1.292 104 F CA -3.044 55.073 58.000 0.196 0.000 1.184 104 F CB -0.037 39.139 39.000 0.293 0.000 1.426 104 F HN -0.205 nan 8.300 nan 0.000 0.559 105 P HA -0.102 nan 4.420 nan 0.000 0.221 105 P C 0.291 177.674 177.300 0.139 0.000 1.145 105 P CA 1.180 64.360 63.100 0.132 0.000 0.795 105 P CB 0.216 31.968 31.700 0.087 0.000 0.775 109 S N 1.804 117.477 115.700 -0.046 0.000 2.663 109 S HA 0.410 4.530 4.470 -0.584 0.000 0.243 109 S C 0.074 174.628 174.600 -0.076 0.000 1.009 109 S CA -0.581 57.585 58.200 -0.057 0.000 0.988 109 S CB -0.137 63.040 63.200 -0.038 0.000 0.896 109 S HN 0.561 nan 8.310 nan 0.000 0.502 110 K N 1.535 121.886 120.400 -0.082 0.000 2.183 110 K HA 0.388 4.358 4.320 -0.584 0.000 0.274 110 K C 0.864 177.399 176.600 -0.108 0.000 1.009 110 K CA -0.716 55.525 56.287 -0.076 0.000 0.888 110 K CB 1.422 33.892 32.500 -0.049 0.000 1.078 110 K HN 0.076 nan 8.250 nan 0.000 0.459 111 R N 2.388 122.835 120.500 -0.090 0.000 2.105 111 R HA -0.167 3.822 4.340 -0.584 0.000 0.239 111 R C 1.246 177.531 176.300 -0.024 0.000 1.135 111 R CA 1.809 57.858 56.100 -0.085 0.000 0.967 111 R CB 0.197 30.467 30.300 -0.049 0.000 0.861 111 R HN 0.657 nan 8.270 nan 0.000 0.442 112 E N 0.461 120.671 120.200 0.016 0.000 2.409 112 E HA -0.163 3.837 4.350 -0.584 0.000 0.198 112 E C 0.599 177.278 176.600 0.131 0.000 1.024 112 E CA 1.031 57.499 56.400 0.113 0.000 0.861 112 E CB 0.058 29.817 29.700 0.098 0.000 0.788 112 E HN 0.392 nan 8.360 nan 0.000 0.521 113 K N 0.471 120.808 120.400 -0.104 0.000 2.438 113 K HA 0.176 4.146 4.320 -0.584 0.000 0.205 113 K C -0.360 175.666 176.600 -0.956 0.000 1.033 113 K CA 0.012 56.091 56.287 -0.346 0.000 1.089 113 K CB 1.192 33.602 32.500 -0.150 0.000 0.857 113 K HN -0.105 nan 8.250 nan 0.000 0.522 114 T N 1.565 115.651 114.554 -0.780 0.000 2.772 114 T HA 0.484 4.484 4.350 -0.584 0.000 0.288 114 T C -0.795 173.763 174.700 -0.238 0.000 0.994 114 T CA -0.423 61.340 62.100 -0.562 0.000 0.951 114 T CB 0.382 69.073 68.868 -0.295 0.000 0.933 114 T HN -0.112 nan 8.240 nan 0.000 0.447 115 F N 2.083 122.298 119.950 0.442 0.000 2.611 115 F HA 0.799 4.975 4.527 -0.585 0.000 0.324 115 F C -0.122 175.942 175.800 0.439 0.000 1.061 115 F CA -1.797 56.480 58.000 0.462 0.000 0.954 115 F CB 1.320 40.484 39.000 0.274 0.000 1.301 115 F HN 0.377 nan 8.300 nan 0.000 0.482 116 I N 0.758 121.561 120.570 0.389 0.000 2.752 116 I HA 0.829 4.649 4.170 -0.584 0.000 0.295 116 I C -1.676 174.401 176.117 -0.066 0.000 1.219 116 I CA -0.515 60.791 61.300 0.009 0.000 1.030 116 I CB 1.846 39.447 38.000 -0.665 0.000 1.259 116 I HN 0.823 nan 8.210 nan 0.000 0.423 117 A N 4.238 126.971 122.820 -0.144 0.000 2.574 117 A HA 0.953 4.923 4.320 -0.584 0.000 0.297 117 A C -1.034 176.397 177.584 -0.254 0.000 1.062 117 A CA -0.101 51.730 52.037 -0.342 0.000 0.686 117 A CB 1.754 20.576 19.000 -0.296 0.000 1.285 117 A HN 1.040 nan 8.150 nan 0.000 0.403 118 G N 0.225 108.824 108.800 -0.336 0.000 2.698 118 G HA2 0.675 4.284 3.960 -0.584 0.000 0.293 118 G HA3 0.675 4.284 3.960 -0.584 0.000 0.293 118 G C -1.235 173.627 174.900 -0.064 0.000 1.437 118 G CA -0.443 44.626 45.100 -0.052 0.000 0.852 118 G HN 1.619 nan 8.290 nan 0.000 0.499 119 L N -0.372 120.892 121.223 0.068 0.000 2.325 119 L HA 0.910 4.899 4.340 -0.584 0.000 0.278 119 L C 0.397 176.987 176.870 -0.467 0.000 1.023 119 L CA -0.821 53.794 54.840 -0.376 0.000 0.811 119 L CB 0.298 41.762 42.059 -0.992 0.000 1.249 119 L HN 1.320 nan 8.230 nan 0.000 0.431 123 G N 0.643 109.338 108.800 -0.174 0.000 2.404 123 G HA2 -0.088 3.521 3.960 -0.584 0.000 0.215 123 G HA3 -0.088 3.521 3.960 -0.584 0.000 0.215 123 G C 1.453 176.214 174.900 -0.233 0.000 1.174 123 G CA 1.621 46.541 45.100 -0.299 0.000 0.780 123 G HN 0.417 nan 8.290 nan 0.000 0.537 124 Y N 1.900 122.147 120.300 -0.089 0.000 2.097 124 Y HA -0.054 4.152 4.550 -0.573 0.000 0.282 124 Y C 2.770 178.757 175.900 0.145 0.000 1.152 124 Y CA 1.895 60.069 58.100 0.123 0.000 1.136 124 Y CB -0.624 38.102 38.460 0.444 0.000 0.975 124 Y HN 0.114 nan 8.280 nan 0.000 0.498 125 G N -0.598 108.234 108.800 0.053 0.000 2.440 125 G HA2 -0.373 3.236 3.960 -0.584 0.000 0.218 125 G HA3 -0.373 3.236 3.960 -0.584 0.000 0.218 125 G C 1.943 176.632 174.900 -0.352 0.000 1.154 125 G CA 1.158 46.113 45.100 -0.242 0.000 0.767 125 G HN 0.640 nan 8.290 nan 0.000 0.552 126 C N -0.256 118.838 119.300 -0.343 0.000 2.413 126 C HA 0.028 4.138 4.460 -0.584 0.000 0.277 126 C C 2.595 177.551 174.990 -0.056 0.000 1.228 126 C CA 1.130 59.991 59.018 -0.262 0.000 1.731 126 C CB -1.288 26.306 27.740 -0.243 0.000 2.042 126 C HN 0.443 nan 8.230 nan 0.000 0.468 127 F N 0.862 120.649 119.950 -0.271 0.000 2.146 127 F HA -0.099 4.085 4.527 -0.572 0.000 0.298 127 F C 2.622 178.290 175.800 -0.220 0.000 1.096 127 F CA 1.582 59.448 58.000 -0.224 0.000 1.275 127 F CB -0.381 38.509 39.000 -0.183 0.000 1.008 127 F HN 0.306 nan 8.300 nan 0.000 0.480 128 K N 0.813 121.155 120.400 -0.097 0.000 2.009 128 K HA -0.234 3.735 4.320 -0.584 0.000 0.210 128 K C 1.929 178.540 176.600 0.018 0.000 1.049 128 K CA 1.534 57.746 56.287 -0.125 0.000 0.929 128 K CB -0.304 32.047 32.500 -0.249 0.000 0.714 128 K HN 0.137 nan 8.250 nan 0.000 0.440 129 L N 0.891 122.134 121.223 0.033 0.000 2.083 129 L HA -0.122 3.867 4.340 -0.584 0.000 0.209 129 L C 2.475 179.412 176.870 0.112 0.000 1.083 129 L CA 1.832 56.742 54.840 0.117 0.000 0.752 129 L CB -0.646 41.395 42.059 -0.031 0.000 0.899 129 L HN 0.305 nan 8.230 nan 0.000 0.433 130 A N -0.676 122.114 122.820 -0.051 0.000 1.877 130 A HA -0.162 3.807 4.320 -0.584 0.000 0.216 130 A C 2.261 179.891 177.584 0.077 0.000 1.186 130 A CA 1.693 53.746 52.037 0.026 0.000 0.620 130 A CB -0.749 18.173 19.000 -0.130 0.000 0.822 130 A HN 0.383 nan 8.150 nan 0.000 0.443 131 L N -0.348 120.874 121.223 -0.002 0.000 2.109 131 L HA -0.105 3.885 4.340 -0.584 0.000 0.207 131 L C 2.877 179.781 176.870 0.057 0.000 1.086 131 L CA 1.690 56.532 54.840 0.003 0.000 0.760 131 L CB -0.618 41.382 42.059 -0.098 0.000 0.910 131 L HN 0.654 nan 8.230 nan 0.000 0.437 132 T N -5.046 109.556 114.554 0.079 0.000 3.035 132 T HA -0.073 3.926 4.350 -0.584 0.000 0.259 132 T C 1.781 176.565 174.700 0.139 0.000 1.078 132 T CA 1.028 63.184 62.100 0.095 0.000 1.132 132 T CB -0.361 68.562 68.868 0.092 0.000 0.900 132 T HN 0.384 nan 8.240 nan 0.000 0.480 133 T N -0.447 114.214 114.554 0.177 0.000 3.031 133 T HA 0.110 4.109 4.350 -0.584 0.000 0.254 133 T C 1.048 175.792 174.700 0.073 0.000 1.060 133 T CA 0.370 62.551 62.100 0.135 0.000 1.135 133 T CB -0.456 68.499 68.868 0.145 0.000 0.896 133 T HN 0.355 nan 8.240 nan 0.000 0.472 134 N N 1.373 120.135 118.700 0.103 0.000 2.725 134 N HA -0.167 4.223 4.740 -0.584 0.000 0.249 134 N C 0.363 175.872 175.510 -0.000 0.000 1.103 134 N CA 0.810 53.900 53.050 0.067 0.000 0.707 134 N CB -0.953 37.558 38.487 0.040 0.000 1.043 134 N HN 0.620 nan 8.380 nan 0.000 0.553 135 R N -1.031 119.426 120.500 -0.072 0.000 2.397 135 R HA 0.244 4.233 4.340 -0.584 0.000 0.241 135 R C -0.165 175.837 176.300 -0.496 0.000 0.914 135 R CA 0.250 56.158 56.100 -0.319 0.000 1.071 135 R CB 0.395 30.405 30.300 -0.483 0.000 1.116 135 R HN 0.023 nan 8.270 nan 0.000 0.524 136 F N -0.585 119.371 119.950 0.009 0.000 2.522 136 F HA 0.203 4.383 4.527 -0.580 0.000 0.324 136 F C 1.412 177.260 175.800 0.082 0.000 1.077 136 F CA -0.829 57.204 58.000 0.055 0.000 0.944 136 F CB 1.954 41.002 39.000 0.080 0.000 1.175 136 F HN -0.166 nan 8.300 nan 0.000 0.468 137 S N -0.446 115.459 115.700 0.342 0.000 2.483 137 S HA 0.198 4.317 4.470 -0.584 0.000 0.221 137 S C 0.131 174.767 174.600 0.060 0.000 1.030 137 S CA 0.247 58.572 58.200 0.208 0.000 0.925 137 S CB -0.168 63.203 63.200 0.285 0.000 0.795 137 S HN 0.600 nan 8.310 nan 0.000 0.511 138 H N 0.603 119.952 119.070 0.464 0.000 2.771 138 H HA 0.734 4.939 4.556 -0.585 0.000 0.361 138 H C -1.189 174.388 175.328 0.415 0.000 1.108 138 H CA -0.489 55.814 56.048 0.426 0.000 1.201 138 H CB 2.106 32.086 29.762 0.364 0.000 1.681 138 H HN 0.377 nan 8.280 nan 0.000 0.534 139 A N 1.793 124.822 122.820 0.349 0.000 2.429 139 A HA 0.695 4.664 4.320 -0.584 0.000 0.289 139 A C -1.154 176.435 177.584 0.008 0.000 1.043 139 A CA -0.414 51.676 52.037 0.089 0.000 0.722 139 A CB 1.321 20.297 19.000 -0.041 0.000 1.243 139 A HN 0.733 nan 8.150 nan 0.000 0.415 140 A N 1.270 123.842 122.820 -0.414 0.000 2.355 140 A HA 0.862 4.831 4.320 -0.584 0.000 0.317 140 A C -0.132 177.061 177.584 -0.652 0.000 1.094 140 A CA -0.230 51.436 52.037 -0.619 0.000 0.764 140 A CB 1.421 19.324 19.000 -1.828 0.000 1.230 140 A HN 1.692 nan 8.150 nan 0.000 0.448 141 S N 1.439 116.846 115.700 -0.488 0.000 2.519 141 S HA 0.765 4.885 4.470 -0.584 0.000 0.309 141 S C -1.451 172.929 174.600 -0.367 0.000 1.100 141 S CA -0.418 57.383 58.200 -0.664 0.000 1.059 141 S CB 0.038 62.660 63.200 -0.962 0.000 1.008 141 S HN 0.445 nan 8.310 nan 0.000 0.478 142 F N 2.730 122.718 119.950 0.064 0.000 2.375 142 F HA 0.442 4.614 4.527 -0.591 0.000 0.361 142 F C 1.171 176.991 175.800 0.033 0.000 1.117 142 F CA -1.051 57.099 58.000 0.250 0.000 1.037 142 F CB 1.012 40.180 39.000 0.279 0.000 1.192 142 F HN 0.630 nan 8.300 nan 0.000 0.452 143 S N 0.802 116.725 115.700 0.372 0.000 3.559 143 S HA -0.156 3.964 4.470 -0.584 0.000 0.369 143 S C 0.692 175.316 174.600 0.040 0.000 0.987 143 S CA 0.305 58.626 58.200 0.202 0.000 1.187 143 S CB -1.588 61.882 63.200 0.449 0.000 0.914 143 S HN 1.193 nan 8.310 nan 0.000 0.480 144 G N 0.255 109.018 108.800 -0.061 0.000 2.483 144 G HA2 0.498 4.108 3.960 -0.584 0.000 0.248 144 G HA3 0.498 4.108 3.960 -0.584 0.000 0.248 144 G C 0.349 175.212 174.900 -0.061 0.000 1.248 144 G CA -0.201 44.828 45.100 -0.118 0.000 0.838 144 G HN 1.068 nan 8.290 nan 0.000 0.566 145 A N 2.432 125.263 122.820 0.018 0.000 3.037 145 A HA 0.359 4.329 4.320 -0.584 0.000 0.272 145 A C 1.332 178.837 177.584 -0.132 0.000 1.723 145 A CA -0.391 51.605 52.037 -0.068 0.000 1.413 145 A CB -0.406 18.697 19.000 0.172 0.000 1.112 145 A HN 0.630 nan 8.150 nan 0.000 0.606 146 L N 0.050 121.182 121.223 -0.152 0.000 2.509 146 L HA 0.139 4.128 4.340 -0.584 0.000 0.222 146 L C 1.005 177.879 176.870 0.007 0.000 1.123 146 L CA 0.562 55.391 54.840 -0.019 0.000 0.856 146 L CB 0.100 42.097 42.059 -0.104 0.000 0.985 146 L HN 0.585 nan 8.230 nan 0.000 0.456 147 S N -1.625 113.903 115.700 -0.287 0.000 2.535 147 S HA 0.435 4.554 4.470 -0.584 0.000 0.272 147 S C -0.622 173.406 174.600 -0.953 0.000 1.149 147 S CA -0.552 57.456 58.200 -0.320 0.000 0.888 147 S CB 1.015 64.167 63.200 -0.080 0.000 1.110 147 S HN 0.059 nan 8.310 nan 0.000 0.463 148 F N 2.329 121.427 119.950 -1.421 0.000 2.639 148 F HA 0.330 4.492 4.527 -0.607 0.000 0.302 148 F C 1.982 177.397 175.800 -0.641 0.000 1.097 148 F CA -0.337 56.940 58.000 -1.207 0.000 1.294 148 F CB 0.554 38.494 39.000 -1.766 0.000 1.027 148 F HN 0.549 nan 8.300 nan 0.000 0.550 149 Q N 1.421 121.095 119.800 -0.210 0.000 2.167 149 Q HA -0.092 3.897 4.340 -0.584 0.000 0.202 149 Q C 0.511 176.479 176.000 -0.053 0.000 0.970 149 Q CA 1.211 57.025 55.803 0.019 0.000 0.855 149 Q CB -0.062 28.745 28.738 0.114 0.000 0.911 149 Q HN 0.453 nan 8.270 nan 0.000 0.438 160 S N -0.686 115.091 115.700 0.129 0.000 2.552 160 S HA 0.650 4.769 4.470 -0.584 0.000 0.272 160 S C -2.646 172.100 174.600 0.242 0.000 1.150 160 S CA -0.205 58.087 58.200 0.152 0.000 0.849 160 S CB 1.866 65.094 63.200 0.046 0.000 1.113 160 S HN 0.248 nan 8.310 nan 0.000 0.458 161 P HA -0.070 nan 4.420 nan 0.000 0.215 161 P C 1.700 179.068 177.300 0.112 0.000 1.157 161 P CA 2.446 65.644 63.100 0.163 0.000 0.874 161 P CB -0.198 31.556 31.700 0.089 0.000 0.790 162 A N -1.443 121.416 122.820 0.065 0.000 1.908 162 A HA -0.251 3.719 4.320 -0.584 0.000 0.218 162 A C 2.316 179.895 177.584 -0.009 0.000 1.181 162 A CA 1.700 53.751 52.037 0.024 0.000 0.627 162 A CB -1.909 17.095 19.000 0.006 0.000 0.818 162 A HN 0.200 nan 8.150 nan 0.000 0.445 163 Y N -1.060 119.146 120.300 -0.156 0.000 2.114 163 Y HA -0.245 3.947 4.550 -0.596 0.000 0.284 163 Y C 2.108 177.802 175.900 -0.344 0.000 1.143 163 Y CA 1.848 59.759 58.100 -0.315 0.000 1.135 163 Y CB -0.642 37.536 38.460 -0.470 0.000 0.980 163 Y HN 0.435 nan 8.280 nan 0.000 0.499 164 W N 0.607 121.771 121.300 -0.225 0.000 2.363 164 W HA -0.092 4.212 4.660 -0.594 0.000 0.296 164 W C 2.563 178.905 176.519 -0.295 0.000 1.212 164 W CA 1.269 58.394 57.345 -0.367 0.000 1.260 164 W CB -0.269 29.065 29.460 -0.210 0.000 1.131 164 W HN -0.113 nan 8.180 nan 0.000 0.530 165 R N -0.076 120.436 120.500 0.019 0.000 2.096 165 R HA -0.101 3.888 4.340 -0.584 0.000 0.235 165 R C 2.499 178.775 176.300 -0.040 0.000 1.127 165 R CA 1.371 57.474 56.100 0.005 0.000 0.968 165 R CB -1.126 29.189 30.300 0.026 0.000 0.861 165 R HN 0.303 nan 8.270 nan 0.000 0.440 166 G N 0.303 109.052 108.800 -0.084 0.000 2.422 166 G HA2 -0.197 3.412 3.960 -0.584 0.000 0.218 166 G HA3 -0.197 3.412 3.960 -0.584 0.000 0.218 166 G C 1.412 176.304 174.900 -0.013 0.000 1.146 166 G CA 0.720 45.850 45.100 0.051 0.000 0.769 166 G HN 0.127 nan 8.290 nan 0.000 0.547 167 V N -0.402 119.307 119.914 -0.342 0.000 2.273 167 V HA 0.106 3.875 4.120 -0.584 0.000 0.242 167 V C 2.001 177.700 176.094 -0.657 0.000 1.035 167 V CA 1.255 63.188 62.300 -0.612 0.000 1.013 167 V CB -0.458 30.664 31.823 -1.168 0.000 0.652 167 V HN 0.288 nan 8.190 nan 0.000 0.452 168 F N -0.065 119.679 119.950 -0.343 0.000 2.682 168 F HA 0.603 4.772 4.527 -0.596 0.000 0.308 168 F C 1.426 177.012 175.800 -0.356 0.000 1.093 168 F CA 0.193 57.784 58.000 -0.682 0.000 1.244 168 F CB -0.266 38.341 39.000 -0.656 0.000 1.052 168 F HN 0.294 nan 8.300 nan 0.000 0.573 169 G N 0.731 109.533 108.800 0.003 0.000 2.601 169 G HA2 -0.227 3.383 3.960 -0.584 0.000 0.252 169 G HA3 -0.227 3.383 3.960 -0.584 0.000 0.252 169 G C -0.387 174.551 174.900 0.063 0.000 1.294 169 G CA -0.772 44.366 45.100 0.063 0.000 0.912 169 G HN 0.080 nan 8.290 nan 0.000 0.574 170 E N 0.444 120.683 120.200 0.067 0.000 2.290 170 E HA 0.384 4.383 4.350 -0.584 0.000 0.277 170 E C 0.287 176.921 176.600 0.056 0.000 1.035 170 E CA -0.090 56.340 56.400 0.050 0.000 0.873 170 E CB 1.000 30.724 29.700 0.041 0.000 1.029 170 E HN 0.393 nan 8.360 nan 0.000 0.419 171 I N 3.263 123.852 120.570 0.031 0.000 2.362 171 I HA 0.199 4.018 4.170 -0.584 0.000 0.289 171 I C 1.397 177.525 176.117 0.018 0.000 0.994 171 I CA -0.373 60.947 61.300 0.033 0.000 1.158 171 I CB 1.657 39.667 38.000 0.016 0.000 1.315 171 I HN 0.521 nan 8.210 nan 0.000 0.451 172 R N 4.897 125.411 120.500 0.024 0.000 2.041 172 R HA 0.060 4.049 4.340 -0.584 0.000 0.221 172 R C -0.125 176.187 176.300 0.020 0.000 1.196 172 R CA 0.804 56.913 56.100 0.014 0.000 0.969 172 R CB 0.197 30.502 30.300 0.009 0.000 0.858 172 R HN 0.580 nan 8.270 nan 0.000 0.444 173 D N -0.346 120.069 120.400 0.024 0.000 2.481 173 D HA 0.063 4.353 4.640 -0.584 0.000 0.246 173 D C 0.216 176.552 176.300 0.061 0.000 1.109 173 D CA -0.738 53.286 54.000 0.040 0.000 0.845 173 D CB 0.586 41.393 40.800 0.012 0.000 1.160 173 D HN 0.387 nan 8.370 nan 0.000 0.534 174 W N 3.517 124.774 121.300 -0.072 0.000 2.333 174 W HA -0.234 4.105 4.660 -0.535 0.000 0.316 174 W C 0.808 177.305 176.519 -0.036 0.000 1.215 174 W CA 1.591 58.887 57.345 -0.082 0.000 1.278 174 W CB -0.366 29.040 29.460 -0.090 0.000 1.154 174 W HN 0.353 nan 8.180 nan 0.000 0.486 175 T N 0.526 115.049 114.554 -0.051 0.000 2.788 175 T HA -0.214 3.785 4.350 -0.584 0.000 0.268 175 T C 1.624 176.207 174.700 -0.196 0.000 1.044 175 T CA 2.723 64.737 62.100 -0.142 0.000 1.139 175 T CB -0.637 68.244 68.868 0.021 0.000 0.867 175 T HN 0.338 nan 8.240 nan 0.000 0.454 176 T N 0.334 114.807 114.554 -0.136 0.000 3.100 176 T HA 0.152 4.151 4.350 -0.584 0.000 0.253 176 T C 1.130 175.740 174.700 -0.150 0.000 1.118 176 T CA 0.079 62.108 62.100 -0.118 0.000 1.058 176 T CB -0.274 68.555 68.868 -0.065 0.000 0.953 176 T HN 0.403 nan 8.240 nan 0.000 0.515 177 S N 2.399 117.974 115.700 -0.208 0.000 2.603 177 S HA 0.284 4.403 4.470 -0.584 0.000 0.268 177 S C -1.487 172.942 174.600 -0.286 0.000 1.317 177 S CA -1.205 56.878 58.200 -0.194 0.000 1.012 177 S CB 1.126 64.249 63.200 -0.129 0.000 0.926 177 S HN 0.082 nan 8.310 nan 0.000 0.539 178 P HA -0.034 nan 4.420 nan 0.000 0.234 178 P C 0.297 177.331 177.300 -0.443 0.000 1.167 178 P CA 0.923 63.793 63.100 -0.383 0.000 0.763 178 P CB -0.243 31.189 31.700 -0.447 0.000 0.835 179 Y N 0.451 120.566 120.300 -0.308 0.000 2.517 179 Y HA 0.031 4.233 4.550 -0.580 0.000 0.281 179 Y C 1.836 177.452 175.900 -0.472 0.000 1.125 179 Y CA 0.112 58.052 58.100 -0.266 0.000 1.283 179 Y CB -0.623 37.676 38.460 -0.268 0.000 1.042 179 Y HN -0.029 nan 8.280 nan 0.000 0.547 180 S N 0.232 115.497 115.700 -0.726 0.000 2.585 180 S HA 0.072 4.192 4.470 -0.584 0.000 0.273 180 S C 1.162 175.715 174.600 -0.079 0.000 1.339 180 S CA -0.523 57.314 58.200 -0.606 0.000 1.028 180 S CB 0.848 63.600 63.200 -0.746 0.000 0.906 180 S HN 0.365 nan 8.310 nan 0.000 0.528 181 L N 0.898 122.203 121.223 0.138 0.000 2.131 181 L HA -0.106 3.883 4.340 -0.584 0.000 0.210 181 L C 2.601 179.428 176.870 -0.072 0.000 1.092 181 L CA 1.387 56.257 54.840 0.051 0.000 0.759 181 L CB -0.732 41.405 42.059 0.129 0.000 0.903 181 L HN 0.697 nan 8.230 nan 0.000 0.435 182 E N -0.099 120.063 120.200 -0.062 0.000 2.085 182 E HA -0.175 3.825 4.350 -0.584 0.000 0.194 182 E C 2.345 178.893 176.600 -0.088 0.000 0.994 182 E CA 1.599 57.950 56.400 -0.082 0.000 0.801 182 E CB -0.148 29.519 29.700 -0.056 0.000 0.743 182 E HN 0.280 nan 8.360 nan 0.000 0.453 183 S N 0.131 115.758 115.700 -0.121 0.000 2.395 183 S HA 0.003 4.123 4.470 -0.584 0.000 0.225 183 S C 1.903 176.441 174.600 -0.102 0.000 1.027 183 S CA 0.549 58.676 58.200 -0.121 0.000 0.965 183 S CB -0.118 62.974 63.200 -0.179 0.000 0.812 183 S HN 0.132 nan 8.310 nan 0.000 0.482 184 L N 1.412 122.570 121.223 -0.108 0.000 2.141 184 L HA -0.055 3.934 4.340 -0.584 0.000 0.209 184 L C 2.658 179.489 176.870 -0.065 0.000 1.094 184 L CA 0.936 55.721 54.840 -0.092 0.000 0.763 184 L CB -0.634 41.371 42.059 -0.090 0.000 0.908 184 L HN 0.302 nan 8.230 nan 0.000 0.437 185 A N 0.125 122.891 122.820 -0.091 0.000 2.076 185 A HA -0.226 3.744 4.320 -0.584 0.000 0.220 185 A C 2.260 179.940 177.584 0.160 0.000 1.160 185 A CA 1.511 53.515 52.037 -0.055 0.000 0.653 185 A CB -0.383 18.463 19.000 -0.258 0.000 0.801 185 A HN 0.369 nan 8.150 nan 0.000 0.455 186 K N -0.249 120.191 120.400 0.067 0.000 2.209 186 K HA -0.111 3.858 4.320 -0.584 0.000 0.204 186 K C 1.559 178.188 176.600 0.048 0.000 1.048 186 K CA 1.409 57.730 56.287 0.058 0.000 0.940 186 K CB -0.100 32.404 32.500 0.006 0.000 0.729 186 K HN 0.461 nan 8.250 nan 0.000 0.451 187 K N 0.485 120.908 120.400 0.038 0.000 2.418 187 K HA 0.034 4.004 4.320 -0.584 0.000 0.195 187 K C 0.717 177.354 176.600 0.062 0.000 1.035 187 K CA 0.004 56.310 56.287 0.031 0.000 1.003 187 K CB 0.427 32.933 32.500 0.009 0.000 0.793 187 K HN -0.091 nan 8.250 nan 0.000 0.494 188 S N 1.793 117.564 115.700 0.119 0.000 2.537 188 S HA 0.015 4.134 4.470 -0.584 0.000 0.275 188 S C 0.403 175.055 174.600 0.086 0.000 1.272 188 S CA -0.832 57.464 58.200 0.159 0.000 1.050 188 S CB 0.904 64.319 63.200 0.359 0.000 0.961 188 S HN 0.271 nan 8.310 nan 0.000 0.496 189 D N 2.901 123.327 120.400 0.044 0.000 2.349 189 D HA 0.015 4.304 4.640 -0.584 0.000 0.224 189 D C 0.365 176.618 176.300 -0.078 0.000 1.029 189 D CA 0.116 54.105 54.000 -0.018 0.000 0.879 189 D CB -0.391 40.403 40.800 -0.010 0.000 0.906 189 D HN 0.761 nan 8.370 nan 0.000 0.528 190 K N -0.857 119.495 120.400 -0.080 0.000 3.274 190 K HA -0.236 3.733 4.320 -0.584 0.000 0.300 190 K C 0.448 176.990 176.600 -0.098 0.000 1.230 190 K CA 1.013 57.153 56.287 -0.245 0.000 0.884 190 K CB -1.471 30.665 32.500 -0.608 0.000 1.242 190 K HN 0.294 nan 8.250 nan 0.000 0.467 191 K N 0.797 121.183 120.400 -0.023 0.000 2.387 191 K HA 0.058 4.027 4.320 -0.584 0.000 0.198 191 K C -0.016 176.589 176.600 0.009 0.000 1.022 191 K CA 0.272 56.551 56.287 -0.014 0.000 1.128 191 K CB 0.654 33.147 32.500 -0.012 0.000 0.853 191 K HN 0.096 nan 8.250 nan 0.000 0.523 192 T N 1.931 116.510 114.554 0.042 0.000 2.767 192 T HA 0.194 4.193 4.350 -0.584 0.000 0.288 192 T C -0.171 174.537 174.700 0.014 0.000 0.963 192 T CA -0.512 61.611 62.100 0.039 0.000 1.019 192 T CB 1.328 70.239 68.868 0.073 0.000 0.923 192 T HN -0.032 nan 8.240 nan 0.000 0.468 193 K N 3.341 123.714 120.400 -0.044 0.000 2.383 193 K HA 0.309 4.279 4.320 -0.584 0.000 0.286 193 K C -0.425 176.222 176.600 0.079 0.000 1.051 193 K CA -0.171 56.118 56.287 0.005 0.000 0.974 193 K CB 0.448 32.901 32.500 -0.079 0.000 0.968 193 K HN 0.457 nan 8.250 nan 0.000 0.475 194 L N 3.260 124.520 121.223 0.062 0.000 2.317 194 L HA 0.465 4.455 4.340 -0.584 0.000 0.281 194 L C -0.772 176.263 176.870 0.275 0.000 1.024 194 L CA -0.885 53.949 54.840 -0.011 0.000 0.810 194 L CB 0.890 42.722 42.059 -0.379 0.000 1.240 194 L HN 0.643 nan 8.230 nan 0.000 0.427 195 W N 3.366 124.782 121.300 0.192 0.000 2.839 195 W HA 0.712 5.020 4.660 -0.588 0.000 0.334 195 W C -1.071 175.614 176.519 0.275 0.000 1.064 195 W CA -0.406 57.087 57.345 0.247 0.000 1.236 195 W CB 1.804 31.406 29.460 0.237 0.000 1.405 195 W HN 0.518 nan 8.180 nan 0.000 0.478 196 A N 4.932 127.785 122.820 0.056 0.000 2.449 196 A HA 0.714 4.684 4.320 -0.584 0.000 0.302 196 A C -2.443 175.130 177.584 -0.017 0.000 1.048 196 A CA -0.574 51.548 52.037 0.142 0.000 0.708 196 A CB 0.892 20.015 19.000 0.205 0.000 1.274 196 A HN 0.764 nan 8.150 nan 0.000 0.410 197 W N 1.865 123.203 121.300 0.064 0.000 2.844 197 W HA 0.648 4.961 4.660 -0.579 0.000 0.340 197 W C -1.054 175.634 176.519 0.281 0.000 1.093 197 W CA -0.482 56.931 57.345 0.113 0.000 1.212 197 W CB 1.926 31.546 29.460 0.267 0.000 1.422 197 W HN 0.949 nan 8.180 nan 0.000 0.515 198 C N 4.530 123.358 119.300 -0.786 0.000 2.783 198 C HA 0.809 4.918 4.460 -0.584 0.000 0.312 198 C C 0.644 174.649 174.990 -1.641 0.000 1.182 198 C CA -0.258 58.212 59.018 -0.913 0.000 1.432 198 C CB 0.504 28.172 27.740 -0.120 0.000 1.933 198 C HN 0.977 nan 8.230 nan 0.000 0.473 199 G N 2.713 110.624 108.800 -1.482 0.000 2.441 199 G HA2 0.287 3.896 3.960 -0.584 0.000 0.243 199 G HA3 0.287 3.896 3.960 -0.584 0.000 0.243 199 G C 0.421 174.927 174.900 -0.656 0.000 1.281 199 G CA -0.026 44.550 45.100 -0.873 0.000 0.854 199 G HN 0.928 nan 8.290 nan 0.000 0.560 200 E N 0.904 120.704 120.200 -0.668 0.000 2.427 200 E HA -0.067 3.932 4.350 -0.584 0.000 0.196 200 E C 1.287 177.523 176.600 -0.607 0.000 1.028 200 E CA 0.622 56.417 56.400 -1.009 0.000 0.864 200 E CB 0.279 29.555 29.700 -0.706 0.000 0.813 200 E HN 0.487 nan 8.360 nan 0.000 0.514 201 Q N 0.475 120.055 119.800 -0.367 0.000 2.189 201 Q HA 0.100 4.090 4.340 -0.584 0.000 0.221 201 Q C -0.669 175.235 176.000 -0.161 0.000 0.848 201 Q CA 0.021 55.700 55.803 -0.206 0.000 1.007 201 Q CB 0.686 29.339 28.738 -0.142 0.000 1.116 201 Q HN 0.033 nan 8.270 nan 0.000 0.481 202 D N -0.590 119.680 120.400 -0.215 0.000 2.210 202 D HA 0.025 4.314 4.640 -0.584 0.000 0.249 202 D C 0.551 176.748 176.300 -0.173 0.000 1.062 202 D CA -0.523 53.328 54.000 -0.247 0.000 0.891 202 D CB 0.805 41.455 40.800 -0.250 0.000 1.186 202 D HN 0.144 nan 8.370 nan 0.000 0.432 203 F N 1.966 121.916 119.950 -0.001 0.000 2.494 203 F HA 0.030 4.506 4.527 -0.085 0.000 0.298 203 F C 1.391 177.165 175.800 -0.043 0.000 1.106 203 F CA 0.288 58.269 58.000 -0.031 0.000 1.452 203 F CB -0.539 38.423 39.000 -0.063 0.000 1.085 203 F HN 0.203 nan 8.300 nan 0.000 0.569 204 L N -1.028 120.119 121.223 -0.126 0.000 2.667 204 L HA 0.082 4.071 4.340 -0.584 0.000 0.232 204 L C 1.895 178.738 176.870 -0.045 0.000 1.138 204 L CA -0.229 54.574 54.840 -0.062 0.000 0.921 204 L CB -0.647 41.350 42.059 -0.103 0.000 1.180 204 L HN 0.104 nan 8.230 nan 0.000 0.487 205 Y N 1.629 121.836 120.300 -0.156 0.000 2.165 205 Y HA -0.296 3.894 4.550 -0.599 0.000 0.286 205 Y C 2.402 178.222 175.900 -0.132 0.000 1.155 205 Y CA 1.951 59.957 58.100 -0.157 0.000 1.164 205 Y CB 0.196 38.554 38.460 -0.169 0.000 0.978 205 Y HN 0.150 nan 8.280 nan 0.000 0.513 206 E N -0.158 119.930 120.200 -0.186 0.000 2.152 206 E HA -0.032 3.968 4.350 -0.584 0.000 0.192 206 E C 2.255 178.710 176.600 -0.241 0.000 0.983 206 E CA 1.046 57.289 56.400 -0.262 0.000 0.818 206 E CB -0.444 29.175 29.700 -0.135 0.000 0.758 206 E HN 0.490 nan 8.360 nan 0.000 0.467 207 A N 0.725 123.426 122.820 -0.199 0.000 1.898 207 A HA -0.177 3.792 4.320 -0.584 0.000 0.216 207 A C 1.991 179.434 177.584 -0.236 0.000 1.181 207 A CA 1.464 53.371 52.037 -0.215 0.000 0.620 207 A CB -0.541 18.312 19.000 -0.245 0.000 0.819 207 A HN 0.226 nan 8.150 nan 0.000 0.442 208 N N 0.302 118.848 118.700 -0.256 0.000 2.120 208 N HA -0.150 4.240 4.740 -0.584 0.000 0.188 208 N C 1.260 176.474 175.510 -0.492 0.000 1.024 208 N CA 1.367 54.219 53.050 -0.331 0.000 0.852 208 N CB -0.305 38.046 38.487 -0.228 0.000 1.003 208 N HN 0.453 nan 8.380 nan 0.000 0.424 209 N N 1.605 120.023 118.700 -0.470 0.000 2.069 209 N HA -0.143 4.247 4.740 -0.584 0.000 0.191 209 N C 1.878 177.206 175.510 -0.303 0.000 1.031 209 N CA 0.599 53.388 53.050 -0.435 0.000 0.852 209 N CB -0.648 37.564 38.487 -0.459 0.000 1.018 209 N HN 0.199 nan 8.380 nan 0.000 0.423 210 L N 0.953 122.033 121.223 -0.239 0.000 2.017 210 L HA -0.005 3.985 4.340 -0.584 0.000 0.208 210 L C 2.090 178.882 176.870 -0.130 0.000 1.073 210 L CA 1.646 56.394 54.840 -0.153 0.000 0.745 210 L CB -0.868 41.121 42.059 -0.118 0.000 0.894 210 L HN 0.139 nan 8.230 nan 0.000 0.432 211 A N -1.219 121.514 122.820 -0.146 0.000 1.898 211 A HA -0.116 3.854 4.320 -0.584 0.000 0.216 211 A C 2.265 179.779 177.584 -0.117 0.000 1.181 211 A CA 1.843 53.825 52.037 -0.092 0.000 0.620 211 A CB -1.088 17.873 19.000 -0.065 0.000 0.819 211 A HN 0.296 nan 8.150 nan 0.000 0.442 212 V N 0.225 120.001 119.914 -0.229 0.000 2.295 212 V HA -0.285 3.484 4.120 -0.584 0.000 0.246 212 V C 2.558 178.577 176.094 -0.126 0.000 1.049 212 V CA 2.461 64.620 62.300 -0.235 0.000 1.024 212 V CB -0.628 30.857 31.823 -0.565 0.000 0.648 212 V HN 0.686 nan 8.190 nan 0.000 0.447 213 K N 0.006 120.328 120.400 -0.130 0.000 2.063 213 K HA -0.233 3.736 4.320 -0.584 0.000 0.208 213 K C 2.027 178.609 176.600 -0.031 0.000 1.048 213 K CA 1.935 58.184 56.287 -0.064 0.000 0.928 213 K CB -0.164 32.293 32.500 -0.072 0.000 0.713 213 K HN 0.439 nan 8.250 nan 0.000 0.442 214 N N 0.817 119.493 118.700 -0.039 0.000 2.084 214 N HA -0.140 4.250 4.740 -0.584 0.000 0.190 214 N C 1.816 177.332 175.510 0.011 0.000 1.030 214 N CA 1.155 54.197 53.050 -0.013 0.000 0.849 214 N CB -0.268 38.208 38.487 -0.019 0.000 1.012 214 N HN 0.181 nan 8.380 nan 0.000 0.423 215 L N 0.878 122.090 121.223 -0.018 0.000 2.141 215 L HA -0.096 3.894 4.340 -0.584 0.000 0.209 215 L C 2.149 179.115 176.870 0.160 0.000 1.094 215 L CA 1.054 55.886 54.840 -0.013 0.000 0.763 215 L CB -0.222 41.743 42.059 -0.157 0.000 0.908 215 L HN 0.130 nan 8.230 nan 0.000 0.437 216 K N 0.211 120.665 120.400 0.090 0.000 2.057 216 K HA -0.174 3.796 4.320 -0.584 0.000 0.206 216 K C 2.153 178.807 176.600 0.090 0.000 1.050 216 K CA 1.290 57.636 56.287 0.098 0.000 0.935 216 K CB -0.028 32.507 32.500 0.057 0.000 0.715 216 K HN 0.184 nan 8.250 nan 0.000 0.439 217 K N 0.381 120.823 120.400 0.070 0.000 2.097 217 K HA -0.105 3.864 4.320 -0.584 0.000 0.206 217 K C 1.600 178.244 176.600 0.073 0.000 1.049 217 K CA 0.889 57.208 56.287 0.054 0.000 0.933 217 K CB 0.010 32.530 32.500 0.034 0.000 0.717 217 K HN -0.035 nan 8.250 nan 0.000 0.442 218 L N -0.357 120.952 121.223 0.143 0.000 2.622 218 L HA 0.042 4.031 4.340 -0.584 0.000 0.233 218 L C 1.087 178.014 176.870 0.096 0.000 1.156 218 L CA 1.260 56.217 54.840 0.194 0.000 0.866 218 L CB -0.220 42.059 42.059 0.366 0.000 0.980 218 L HN 0.454 nan 8.230 nan 0.000 0.448 219 G N -2.047 106.790 108.800 0.061 0.000 2.131 219 G HA2 -0.260 3.349 3.960 -0.584 0.000 0.201 219 G HA3 -0.260 3.349 3.960 -0.584 0.000 0.201 219 G C 0.116 174.873 174.900 -0.239 0.000 1.000 219 G CA -0.533 44.500 45.100 -0.112 0.000 0.680 219 G HN 0.151 nan 8.290 nan 0.000 0.514 220 F N 0.615 120.547 119.950 -0.030 0.000 2.397 220 F HA 0.506 4.685 4.527 -0.579 0.000 0.331 220 F C 0.669 176.452 175.800 -0.028 0.000 1.090 220 F CA -0.832 57.143 58.000 -0.042 0.000 1.065 220 F CB 1.227 40.184 39.000 -0.072 0.000 1.184 220 F HN -0.008 nan 8.300 nan 0.000 0.499 221 D N 2.784 123.264 120.400 0.133 0.000 2.383 221 D HA 0.227 4.517 4.640 -0.584 0.000 0.245 221 D C -1.020 175.347 176.300 0.112 0.000 1.263 221 D CA 0.205 54.262 54.000 0.095 0.000 0.936 221 D CB 0.328 41.166 40.800 0.063 0.000 1.053 221 D HN 0.151 nan 8.370 nan 0.000 0.507 222 V N 3.924 123.904 119.914 0.110 0.000 2.376 222 V HA 0.262 4.032 4.120 -0.584 0.000 0.287 222 V C 0.421 176.586 176.094 0.118 0.000 1.015 222 V CA -0.786 61.578 62.300 0.107 0.000 0.834 222 V CB 1.736 33.608 31.823 0.081 0.000 1.001 222 V HN 0.404 nan 8.190 nan 0.000 0.428 223 T N 5.608 120.235 114.554 0.122 0.000 2.811 223 T HA 0.334 4.333 4.350 -0.584 0.000 0.309 223 T C -0.764 173.886 174.700 -0.083 0.000 1.005 223 T CA 0.041 62.167 62.100 0.045 0.000 0.955 223 T CB -0.209 68.717 68.868 0.096 0.000 0.970 223 T HN 0.505 nan 8.240 nan 0.000 0.496 224 Y N 3.986 124.200 120.300 -0.142 0.000 2.331 224 Y HA 0.538 4.734 4.550 -0.590 0.000 0.338 224 Y C 0.114 175.938 175.900 -0.126 0.000 0.976 224 Y CA -1.507 56.504 58.100 -0.148 0.000 1.137 224 Y CB 0.836 39.279 38.460 -0.028 0.000 1.172 224 Y HN 0.599 nan 8.280 nan 0.000 0.478 225 S N 5.732 121.118 115.700 -0.524 0.000 2.607 225 S HA 0.760 4.879 4.470 -0.584 0.000 0.303 225 S C -1.334 172.931 174.600 -0.560 0.000 1.086 225 S CA -0.707 57.215 58.200 -0.463 0.000 0.995 225 S CB 2.094 65.212 63.200 -0.137 0.000 1.084 225 S HN 0.870 nan 8.310 nan 0.000 0.507 226 H N -1.143 117.701 119.070 -0.376 0.000 3.085 226 H HA 0.746 4.953 4.556 -0.582 0.000 0.356 226 H C -1.228 174.042 175.328 -0.097 0.000 1.178 226 H CA -0.793 55.001 56.048 -0.424 0.000 1.214 226 H CB 1.061 30.579 29.762 -0.406 0.000 1.881 226 H HN 0.930 nan 8.280 nan 0.000 0.538 227 S N 1.175 116.936 115.700 0.102 0.000 2.752 227 S HA 0.749 4.869 4.470 -0.584 0.000 0.284 227 S C -0.381 174.267 174.600 0.079 0.000 1.189 227 S CA -0.650 57.643 58.200 0.156 0.000 0.835 227 S CB 1.213 64.594 63.200 0.302 0.000 1.192 227 S HN 1.083 nan 8.310 nan 0.000 0.506 228 A N -0.155 122.710 122.820 0.076 0.000 2.546 228 A HA 0.617 4.586 4.320 -0.584 0.000 0.243 228 A C 0.855 178.449 177.584 0.017 0.000 1.063 228 A CA 0.653 52.701 52.037 0.018 0.000 0.757 228 A CB -1.094 17.939 19.000 0.055 0.000 0.991 228 A HN 2.253 nan 8.150 nan 0.000 0.503 229 G N 0.637 109.315 108.800 -0.203 0.000 2.347 229 G HA2 0.576 4.185 3.960 -0.584 0.000 0.303 229 G HA3 0.576 4.185 3.960 -0.584 0.000 0.303 229 G C -0.592 173.970 174.900 -0.565 0.000 1.481 229 G CA 0.098 44.781 45.100 -0.694 0.000 0.914 229 G HN 1.718 nan 8.290 nan 0.000 0.638 230 T N -2.637 111.495 114.554 -0.703 0.000 2.762 230 T HA 0.597 4.596 4.350 -0.584 0.000 0.272 230 T C -0.095 174.505 174.700 -0.167 0.000 0.982 230 T CA -0.585 61.358 62.100 -0.262 0.000 1.013 230 T CB 1.775 70.605 68.868 -0.064 0.000 1.309 230 T HN 0.771 nan 8.240 nan 0.000 0.572 231 H N 1.350 120.327 119.070 -0.155 0.000 2.998 231 H HA 0.403 4.693 4.556 -0.442 0.000 0.241 231 H C -0.466 174.704 175.328 -0.263 0.000 1.852 231 H CA 0.084 56.094 56.048 -0.064 0.000 1.419 231 H CB -0.466 29.235 29.762 -0.102 0.000 1.793 231 H HN 0.343 nan 8.280 nan 0.000 0.553 232 E N 1.076 120.783 120.200 -0.821 0.000 2.367 232 E HA -0.036 3.963 4.350 -0.584 0.000 0.273 232 E C 0.103 175.849 176.600 -1.423 0.000 0.903 232 E CA -0.680 55.222 56.400 -0.829 0.000 0.764 232 E CB 0.548 30.186 29.700 -0.105 0.000 1.252 232 E HN 0.529 nan 8.360 nan 0.000 0.446 233 W N 0.353 121.151 121.300 -0.837 0.000 2.342 233 W HA -0.248 4.075 4.660 -0.562 0.000 0.297 233 W C 2.094 178.420 176.519 -0.322 0.000 1.213 233 W CA 1.142 58.242 57.345 -0.407 0.000 1.251 233 W CB -0.280 29.114 29.460 -0.109 0.000 1.136 233 W HN 0.753 nan 8.180 nan 0.000 0.526 234 Y N -0.275 119.885 120.300 -0.234 0.000 2.102 234 Y HA -0.404 3.793 4.550 -0.589 0.000 0.280 234 Y C 2.003 177.624 175.900 -0.465 0.000 1.178 234 Y CA 2.123 59.997 58.100 -0.377 0.000 1.146 234 Y CB -1.089 37.018 38.460 -0.589 0.000 0.968 234 Y HN 0.035 nan 8.280 nan 0.000 0.504 235 Y N -1.920 118.133 120.300 -0.411 0.000 2.263 235 Y HA -0.198 4.003 4.550 -0.581 0.000 0.292 235 Y C 2.203 177.793 175.900 -0.517 0.000 1.130 235 Y CA 1.124 58.886 58.100 -0.564 0.000 1.179 235 Y CB -0.967 37.276 38.460 -0.362 0.000 0.998 235 Y HN 0.163 nan 8.280 nan 0.000 0.532 236 W N 0.764 121.977 121.300 -0.145 0.000 2.363 236 W HA -0.142 4.149 4.660 -0.615 0.000 0.296 236 W C 2.381 178.717 176.519 -0.306 0.000 1.212 236 W CA 1.366 58.569 57.345 -0.236 0.000 1.260 236 W CB -1.157 28.176 29.460 -0.212 0.000 1.131 236 W HN 0.268 nan 8.180 nan 0.000 0.530 237 E N 0.805 121.045 120.200 0.067 0.000 2.072 237 E HA -0.197 3.803 4.350 -0.584 0.000 0.191 237 E C 2.121 178.607 176.600 -0.189 0.000 0.985 237 E CA 1.321 57.746 56.400 0.042 0.000 0.801 237 E CB 0.016 29.748 29.700 0.055 0.000 0.750 237 E HN -0.189 nan 8.360 nan 0.000 0.452 238 K N 0.331 120.510 120.400 -0.368 0.000 2.063 238 K HA -0.143 3.826 4.320 -0.584 0.000 0.208 238 K C 2.145 178.542 176.600 -0.339 0.000 1.048 238 K CA 1.166 57.214 56.287 -0.399 0.000 0.928 238 K CB -0.201 31.953 32.500 -0.577 0.000 0.713 238 K HN 0.267 nan 8.250 nan 0.000 0.442 239 Q N 0.204 119.744 119.800 -0.434 0.000 2.245 239 Q HA -0.030 3.960 4.340 -0.584 0.000 0.201 239 Q C 2.120 177.869 176.000 -0.418 0.000 0.955 239 Q CA 0.397 55.993 55.803 -0.344 0.000 0.870 239 Q CB -0.346 28.236 28.738 -0.259 0.000 0.945 239 Q HN 0.170 nan 8.270 nan 0.000 0.461 240 L N 1.646 122.484 121.223 -0.642 0.000 2.046 240 L HA -0.169 3.821 4.340 -0.584 0.000 0.208 240 L C 1.884 178.601 176.870 -0.255 0.000 1.077 240 L CA 1.805 56.430 54.840 -0.359 0.000 0.747 240 L CB -0.368 41.552 42.059 -0.233 0.000 0.896 240 L HN 0.144 nan 8.230 nan 0.000 0.432 241 E N -1.043 119.014 120.200 -0.237 0.000 2.085 241 E HA -0.222 3.777 4.350 -0.584 0.000 0.194 241 E C 2.129 178.613 176.600 -0.192 0.000 0.994 241 E CA 1.697 57.974 56.400 -0.205 0.000 0.801 241 E CB -0.268 29.388 29.700 -0.074 0.000 0.743 241 E HN 0.434 nan 8.360 nan 0.000 0.453 242 V N 0.989 120.824 119.914 -0.133 0.000 2.358 242 V HA -0.225 3.544 4.120 -0.584 0.000 0.246 242 V C 2.017 177.996 176.094 -0.192 0.000 1.047 242 V CA 1.613 63.881 62.300 -0.053 0.000 1.035 242 V CB -0.513 31.386 31.823 0.127 0.000 0.658 242 V HN 0.233 nan 8.190 nan 0.000 0.452 243 F N 0.661 120.265 119.950 -0.578 0.000 2.171 243 F HA -0.147 4.033 4.527 -0.579 0.000 0.300 243 F C 2.002 177.451 175.800 -0.586 0.000 1.090 243 F CA 1.442 58.931 58.000 -0.853 0.000 1.293 243 F CB -0.406 38.107 39.000 -0.812 0.000 1.013 243 F HN 0.033 nan 8.300 nan 0.000 0.486 244 L N 0.042 120.842 121.223 -0.705 0.000 2.127 244 L HA -0.229 3.760 4.340 -0.584 0.000 0.211 244 L C 2.509 178.994 176.870 -0.642 0.000 1.089 244 L CA 1.808 56.121 54.840 -0.878 0.000 0.757 244 L CB -1.238 40.088 42.059 -1.221 0.000 0.899 244 L HN 0.347 nan 8.230 nan 0.000 0.434 245 T N -4.654 109.670 114.554 -0.383 0.000 3.007 245 T HA -0.131 3.868 4.350 -0.584 0.000 0.270 245 T C 1.699 176.272 174.700 -0.212 0.000 1.107 245 T CA 1.253 63.268 62.100 -0.140 0.000 1.118 245 T CB -0.560 68.307 68.868 -0.002 0.000 0.889 245 T HN 0.462 nan 8.240 nan 0.000 0.506 246 T N -0.354 113.975 114.554 -0.374 0.000 3.100 246 T HA 0.357 4.357 4.350 -0.584 0.000 0.253 246 T C 0.613 174.987 174.700 -0.544 0.000 1.118 246 T CA -0.383 61.522 62.100 -0.326 0.000 1.058 246 T CB -0.520 68.215 68.868 -0.221 0.000 0.953 246 T HN 0.390 nan 8.240 nan 0.000 0.515 247 L N 2.255 123.023 121.223 -0.759 0.000 2.379 247 L HA 0.418 4.407 4.340 -0.584 0.000 0.269 247 L C -1.931 174.630 176.870 -0.514 0.000 1.084 247 L CA -2.635 51.626 54.840 -0.965 0.000 0.802 247 L CB 0.855 42.151 42.059 -1.270 0.000 1.175 247 L HN -0.062 nan 8.230 nan 0.000 0.448 248 P HA 0.118 nan 4.420 nan 0.000 0.220 248 P C 0.237 177.505 177.300 -0.053 0.000 1.806 248 P CA 0.270 63.299 63.100 -0.118 0.000 0.976 248 P CB -0.338 31.369 31.700 0.011 0.000 1.952 249 I N -4.296 116.219 120.570 -0.092 0.000 4.541 249 I HA 0.312 4.131 4.170 -0.584 0.000 0.337 249 I C -0.664 175.451 176.117 -0.003 0.000 1.338 249 I CA -0.310 60.972 61.300 -0.030 0.000 1.244 249 I CB -0.040 37.931 38.000 -0.047 0.000 1.417 249 I HN -0.235 nan 8.210 nan 0.000 0.501 250 D N 2.503 122.895 120.400 -0.013 0.000 2.689 250 D HA -0.259 4.031 4.640 -0.584 0.000 0.237 250 D C -0.229 176.081 176.300 0.016 0.000 1.148 250 D CA 0.943 54.940 54.000 -0.005 0.000 0.656 250 D CB -1.365 39.426 40.800 -0.015 0.000 1.050 250 D HN 0.541 nan 8.370 nan 0.000 0.426 251 F N 1.069 120.951 119.950 -0.114 0.000 2.506 251 F HA 0.281 4.458 4.527 -0.582 0.000 0.351 251 F C 0.617 176.365 175.800 -0.086 0.000 1.136 251 F CA 0.176 58.110 58.000 -0.110 0.000 1.298 251 F CB 0.608 39.517 39.000 -0.151 0.000 1.145 251 F HN -0.183 nan 8.300 nan 0.000 0.593 252 K N 6.559 126.301 120.400 -1.096 0.000 2.507 252 K HA 0.366 4.335 4.320 -0.584 0.000 0.251 252 K C -1.567 174.337 176.600 -1.161 0.000 0.943 252 K CA -1.103 54.660 56.287 -0.872 0.000 0.794 252 K CB 2.388 34.642 32.500 -0.409 0.000 1.188 252 K HN 0.549 nan 8.250 nan 0.000 0.428 253 L N 3.326 124.104 121.223 -0.742 0.000 2.417 253 L HA 0.087 4.076 4.340 -0.584 0.000 0.268 253 L C 0.387 177.127 176.870 -0.217 0.000 1.158 253 L CA 0.259 54.884 54.840 -0.359 0.000 0.819 253 L CB 0.520 42.535 42.059 -0.072 0.000 1.112 253 L HN 0.602 nan 8.230 nan 0.000 0.458 254 E N 2.822 122.948 120.200 -0.123 0.000 2.436 254 E HA -0.035 3.964 4.350 -0.584 0.000 0.262 254 E C -0.486 176.076 176.600 -0.062 0.000 1.063 254 E CA -0.407 55.944 56.400 -0.082 0.000 0.944 254 E CB 0.278 29.954 29.700 -0.041 0.000 0.950 254 E HN 0.629 nan 8.360 nan 0.000 0.444 255 E N 1.462 121.630 120.200 -0.054 0.000 2.376 255 E HA -0.015 3.985 4.350 -0.584 0.000 0.266 255 E C -0.613 175.971 176.600 -0.027 0.000 1.009 255 E CA -0.059 56.317 56.400 -0.040 0.000 0.902 255 E CB 0.531 30.209 29.700 -0.037 0.000 0.972 255 E HN 0.373 nan 8.360 nan 0.000 0.439 256 R N 4.776 125.264 120.500 -0.021 0.000 2.629 256 R HA 0.262 4.251 4.340 -0.584 0.000 0.275 256 R C -0.501 175.793 176.300 -0.009 0.000 1.719 256 R CA -0.420 55.673 56.100 -0.012 0.000 1.472 256 R CB 0.559 30.855 30.300 -0.007 0.000 1.237 256 R HN 0.480 nan 8.270 nan 0.000 0.589 257 L N 0.000 121.217 121.223 -0.010 0.000 2.949 257 L HA 0.000 3.989 4.340 -0.584 0.000 0.249 257 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 257 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502