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 2bza_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.313 61.300 0.021 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 17 V N 4.138 124.070 119.914 0.030 0.000 2.427 17 V HA 0.693 4.813 4.120 0.000 0.000 0.286 17 V C 1.110 177.211 176.094 0.012 0.000 1.034 17 V CA 0.505 62.817 62.300 0.021 0.000 0.893 17 V CB 1.335 33.176 31.823 0.029 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.599 112.399 108.800 0.000 0.000 2.160 18 G HA2 -0.150 3.810 3.960 0.000 0.000 0.251 18 G HA3 -0.150 3.810 3.960 0.000 0.000 0.251 18 G C 0.472 175.376 174.900 0.008 0.000 1.008 18 G CA 0.240 45.335 45.100 -0.008 0.000 0.724 18 G HN 1.287 nan 8.290 nan 0.000 0.514 19 G N -0.761 108.040 108.800 0.001 0.000 2.606 19 G HA2 0.870 4.830 3.960 0.000 0.000 0.262 19 G HA3 0.870 4.830 3.960 0.000 0.000 0.262 19 G C -0.353 174.579 174.900 0.053 0.000 1.394 19 G CA -0.417 44.674 45.100 -0.015 0.000 1.044 19 G HN 1.338 nan 8.290 nan 0.000 0.553 20 Y N -3.230 117.054 120.300 -0.026 0.000 2.581 20 Y HA 0.660 5.211 4.550 0.000 0.000 0.345 20 Y C -0.155 175.723 175.900 -0.037 0.000 1.036 20 Y CA -1.387 56.697 58.100 -0.027 0.000 1.042 20 Y CB 0.617 39.063 38.460 -0.023 0.000 1.289 20 Y HN 0.414 nan 8.280 nan 0.000 0.471 21 T N 1.965 116.594 114.554 0.125 0.000 2.784 21 T HA 0.044 4.394 4.350 0.000 0.000 0.291 21 T C 0.910 175.669 174.700 0.099 0.000 0.942 21 T CA -0.122 62.001 62.100 0.039 0.000 1.161 21 T CB 0.086 68.991 68.868 0.061 0.000 0.885 21 T HN 0.927 nan 8.240 nan 0.000 0.534 22 c N 2.808 121.366 118.600 -0.071 0.000 2.413 22 c HA 0.287 4.857 4.570 0.000 0.000 0.276 22 c C 1.714 175.838 174.090 0.057 0.000 1.236 22 c CA 0.633 56.947 56.329 -0.024 0.000 1.735 22 c CB -1.614 40.802 42.510 -0.156 0.000 2.031 22 c HN 1.244 nan 8.230 nan 0.000 0.474 23 G N -0.980 107.831 108.800 0.018 0.000 2.841 23 G HA2 0.439 4.399 3.960 0.000 0.000 0.684 23 G HA3 0.439 4.399 3.960 0.000 0.000 0.684 23 G C -0.480 174.424 174.900 0.008 0.000 1.273 23 G CA -0.463 44.653 45.100 0.027 0.000 0.811 23 G HN 1.097 nan 8.290 nan 0.000 0.631 24 A N 2.471 125.303 122.820 0.019 0.000 2.573 24 A HA 0.421 4.741 4.320 0.000 0.000 0.250 24 A C 1.483 179.074 177.584 0.011 0.000 1.049 24 A CA 1.214 53.265 52.037 0.024 0.000 0.767 24 A CB -0.256 18.762 19.000 0.030 0.000 0.965 24 A HN 2.039 nan 8.150 nan 0.000 0.514 25 N N 1.148 119.852 118.700 0.006 0.000 2.725 25 N HA -0.187 4.554 4.740 0.000 0.000 0.249 25 N C 0.818 176.308 175.510 -0.033 0.000 1.103 25 N CA 1.576 54.620 53.050 -0.011 0.000 0.707 25 N CB -1.764 36.727 38.487 0.007 0.000 1.043 25 N HN 1.087 nan 8.380 nan 0.000 0.553 26 T N -4.412 110.112 114.554 -0.050 0.000 3.081 26 T HA 0.256 4.606 4.350 0.000 0.000 0.250 26 T C 0.770 175.409 174.700 -0.102 0.000 1.100 26 T CA 0.257 62.331 62.100 -0.044 0.000 1.038 26 T CB 0.516 69.377 68.868 -0.012 0.000 0.962 26 T HN 0.023 nan 8.240 nan 0.000 0.516 27 V N 3.597 123.387 119.914 -0.207 0.000 2.320 27 V HA 0.297 4.417 4.120 0.000 0.000 0.257 27 V C -1.584 174.198 176.094 -0.520 0.000 0.996 27 V CA -1.664 60.353 62.300 -0.473 0.000 0.928 27 V CB 1.134 32.659 31.823 -0.497 0.000 1.169 27 V HN 0.162 nan 8.190 nan 0.000 0.475 28 P HA -0.177 nan 4.420 nan 0.000 0.223 28 P C 0.985 178.237 177.300 -0.080 0.000 1.144 28 P CA 1.449 64.471 63.100 -0.129 0.000 0.783 28 P CB 0.083 31.779 31.700 -0.006 0.000 0.771 29 Y N -1.381 118.944 120.300 0.043 0.000 2.482 29 Y HA 0.401 4.951 4.550 0.000 0.000 0.270 29 Y C 1.197 177.133 175.900 0.061 0.000 1.152 29 Y CA -1.192 56.939 58.100 0.051 0.000 1.292 29 Y CB -1.337 37.150 38.460 0.044 0.000 1.070 29 Y HN -0.144 nan 8.280 nan 0.000 0.528 30 Q N 2.754 122.445 119.800 -0.182 0.000 2.313 30 Q HA 0.425 4.765 4.340 0.000 0.000 0.266 30 Q C -0.459 175.627 176.000 0.144 0.000 0.989 30 Q CA -0.328 55.468 55.803 -0.012 0.000 0.890 30 Q CB 1.261 29.883 28.738 -0.195 0.000 1.200 30 Q HN 0.357 nan 8.270 nan 0.000 0.396 31 V N 0.692 120.730 119.914 0.208 0.000 3.001 31 V HA 0.840 4.960 4.120 0.000 0.000 0.314 31 V C -0.835 175.412 176.094 0.256 0.000 1.099 31 V CA -0.687 61.730 62.300 0.195 0.000 0.989 31 V CB 2.112 33.995 31.823 0.100 0.000 1.040 31 V HN 0.732 nan 8.190 nan 0.000 0.434 32 S N 3.187 118.936 115.700 0.082 0.000 2.478 32 S HA 0.690 5.160 4.470 0.000 0.000 0.312 32 S C -0.679 173.783 174.600 -0.231 0.000 1.094 32 S CA -0.729 57.450 58.200 -0.034 0.000 1.081 32 S CB 0.557 63.516 63.200 -0.402 0.000 1.007 32 S HN 0.797 nan 8.310 nan 0.000 0.475 33 L N 5.505 126.460 121.223 -0.447 0.000 2.265 33 L HA 0.498 4.838 4.340 0.000 0.000 0.288 33 L C 0.679 177.037 176.870 -0.853 0.000 1.058 33 L CA -0.579 53.844 54.840 -0.696 0.000 0.809 33 L CB 0.710 42.151 42.059 -1.030 0.000 1.179 33 L HN 0.665 nan 8.230 nan 0.000 0.429 38 G N 0.541 109.243 108.800 -0.163 0.000 2.195 38 G HA2 -0.061 3.899 3.960 0.000 0.000 0.224 38 G HA3 -0.061 3.899 3.960 0.000 0.000 0.224 38 G C -0.196 174.794 174.900 0.151 0.000 0.990 38 G CA 0.641 45.754 45.100 0.022 0.000 0.639 38 G HN 2.055 nan 8.290 nan 0.000 0.514 39 Y N -2.479 117.795 120.300 -0.043 0.000 2.732 39 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 39 Y C -0.579 175.310 175.900 -0.019 0.000 1.203 39 Y CA -1.505 56.569 58.100 -0.043 0.000 1.092 39 Y CB 0.076 38.514 38.460 -0.037 0.000 1.345 39 Y HN 0.466 nan 8.280 nan 0.000 0.458 40 H N 2.387 121.398 119.070 -0.098 0.000 2.767 40 H HA 0.377 4.933 4.556 0.000 0.000 0.316 40 H C -0.084 175.215 175.328 -0.049 0.000 1.059 40 H CA 0.172 56.084 56.048 -0.227 0.000 1.461 40 H CB 0.607 30.208 29.762 -0.268 0.000 1.475 40 H HN 0.659 nan 8.280 nan 0.000 0.531 41 F N 1.082 120.570 119.950 -0.771 0.000 2.834 41 F HA 0.448 4.975 4.527 0.000 0.000 0.332 41 F C -0.536 174.980 175.800 -0.474 0.000 1.056 41 F CA -0.740 56.986 58.000 -0.456 0.000 1.178 41 F CB 0.005 38.821 39.000 -0.308 0.000 1.037 41 F HN 0.463 nan 8.300 nan 0.000 0.580 42 c N 0.472 118.360 118.600 -1.187 0.000 3.312 42 c HA 0.762 5.332 4.570 0.000 0.000 0.332 42 c C 0.583 174.435 174.090 -0.396 0.000 1.340 42 c CA -0.574 55.395 56.329 -0.600 0.000 1.265 42 c CB 1.173 43.432 42.510 -0.418 0.000 1.563 42 c HN 0.703 nan 8.230 nan 0.000 0.471 43 G N -0.193 108.590 108.800 -0.030 0.000 2.613 43 G HA2 0.846 4.806 3.960 0.000 0.000 0.303 43 G HA3 0.846 4.806 3.960 0.000 0.000 0.303 43 G C -0.323 174.601 174.900 0.041 0.000 1.312 43 G CA 0.145 45.329 45.100 0.140 0.000 1.036 43 G HN 1.459 nan 8.290 nan 0.000 0.513 44 G N -1.835 107.025 108.800 0.100 0.000 2.559 44 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 44 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 44 G C -1.407 173.578 174.900 0.143 0.000 1.424 44 G CA -0.296 44.856 45.100 0.086 0.000 0.786 44 G HN 0.873 nan 8.290 nan 0.000 0.485 45 S N -0.672 115.117 115.700 0.148 0.000 2.532 45 S HA 0.533 5.003 4.470 0.000 0.000 0.299 45 S C -0.899 173.803 174.600 0.170 0.000 1.105 45 S CA -0.501 57.818 58.200 0.198 0.000 1.018 45 S CB 1.740 65.039 63.200 0.164 0.000 1.021 45 S HN 0.747 nan 8.310 nan 0.000 0.483 46 L N 4.942 126.283 121.223 0.197 0.000 2.315 46 L HA 0.456 4.796 4.340 0.000 0.000 0.283 46 L C 0.610 177.567 176.870 0.144 0.000 1.089 46 L CA 0.152 55.090 54.840 0.163 0.000 0.833 46 L CB 0.091 42.245 42.059 0.159 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.844 122.496 120.570 0.138 0.000 3.941 47 I HA 0.330 4.500 4.170 0.000 0.000 0.321 47 I C 0.227 176.404 176.117 0.101 0.000 1.284 47 I CA -0.110 61.250 61.300 0.100 0.000 1.226 47 I CB -0.356 37.693 38.000 0.082 0.000 1.045 47 I HN 0.751 nan 8.210 nan 0.000 0.420 48 N N -0.178 118.605 118.700 0.139 0.000 3.261 48 N HA 0.044 4.784 4.740 0.000 0.000 0.248 48 N C 0.285 175.878 175.510 0.138 0.000 1.498 48 N CA 0.007 53.136 53.050 0.131 0.000 0.884 48 N CB 0.785 39.354 38.487 0.137 0.000 1.428 48 N HN -0.066 nan 8.380 nan 0.000 0.517 49 S N -1.140 114.627 115.700 0.112 0.000 2.465 49 S HA -0.228 4.242 4.470 0.000 0.000 0.241 49 S C 1.155 175.793 174.600 0.064 0.000 1.000 49 S CA 1.433 59.682 58.200 0.081 0.000 0.964 49 S CB -0.348 62.889 63.200 0.061 0.000 0.763 49 S HN 0.678 nan 8.310 nan 0.000 0.512 50 Q N -1.310 118.549 119.800 0.099 0.000 2.113 50 Q HA 0.307 4.647 4.340 0.000 0.000 0.225 50 Q C -1.417 174.448 176.000 -0.226 0.000 0.786 50 Q CA -0.455 55.315 55.803 -0.055 0.000 0.989 50 Q CB 0.740 29.425 28.738 -0.088 0.000 1.174 50 Q HN 0.640 nan 8.270 nan 0.000 0.470 51 W N -0.107 121.200 121.300 0.011 0.000 2.915 51 W HA 0.602 5.262 4.660 0.000 0.000 0.337 51 W C -0.915 175.618 176.519 0.023 0.000 1.102 51 W CA -0.633 56.717 57.345 0.010 0.000 1.224 51 W CB 1.602 31.060 29.460 -0.004 0.000 1.416 51 W HN -0.317 nan 8.180 nan 0.000 0.503 52 V N 3.199 123.269 119.914 0.260 0.000 2.680 52 V HA 0.571 4.692 4.120 0.000 0.000 0.309 52 V C -0.645 175.566 176.094 0.195 0.000 1.052 52 V CA -1.143 61.263 62.300 0.177 0.000 0.908 52 V CB 1.856 33.734 31.823 0.093 0.000 1.001 52 V HN 0.283 nan 8.190 nan 0.000 0.431 53 V N 3.243 123.251 119.914 0.157 0.000 2.435 53 V HA 0.770 4.891 4.120 0.000 0.000 0.290 53 V C 0.149 176.306 176.094 0.104 0.000 1.030 53 V CA 0.122 62.508 62.300 0.144 0.000 0.881 53 V CB 1.661 33.563 31.823 0.131 0.000 0.983 53 V HN 0.976 nan 8.190 nan 0.000 0.445 54 S N 2.699 118.449 115.700 0.083 0.000 2.880 54 S HA 0.880 5.350 4.470 0.000 0.000 0.308 54 S C -0.696 173.904 174.600 0.000 0.000 1.195 54 S CA 0.095 58.316 58.200 0.034 0.000 0.866 54 S CB 1.709 64.911 63.200 0.004 0.000 1.254 54 S HN 1.127 nan 8.310 nan 0.000 0.571 55 A N 0.558 123.340 122.820 -0.064 0.000 2.306 55 A HA 0.760 5.081 4.320 0.000 0.000 0.314 55 A C 1.132 178.604 177.584 -0.188 0.000 1.164 55 A CA 0.131 52.098 52.037 -0.117 0.000 0.822 55 A CB 0.515 19.410 19.000 -0.175 0.000 1.130 55 A HN 1.336 nan 8.150 nan 0.000 0.496 56 A N 1.138 123.803 122.820 -0.258 0.000 1.972 56 A HA -0.156 4.165 4.320 0.000 0.000 0.219 56 A C 1.706 179.029 177.584 -0.435 0.000 1.169 56 A CA 1.763 53.517 52.037 -0.472 0.000 0.635 56 A CB -0.949 17.432 19.000 -1.032 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.446 57 H N -2.215 116.679 119.070 -0.295 0.000 2.563 57 H HA 0.033 4.590 4.556 0.000 0.000 0.272 57 H C 1.262 176.627 175.328 0.062 0.000 1.005 57 H CA 1.086 57.117 56.048 -0.029 0.000 1.171 57 H CB -0.677 29.156 29.762 0.119 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 0.692 119.152 118.600 -0.234 0.000 2.696 58 c HA 0.082 4.652 4.570 0.000 0.000 0.264 58 c C 0.909 175.054 174.090 0.092 0.000 1.288 58 c CA -0.646 55.661 56.329 -0.038 0.000 1.717 58 c CB -1.859 40.613 42.510 -0.064 0.000 1.893 58 c HN 0.580 nan 8.230 nan 0.000 0.577 59 Y N 4.107 124.382 120.300 -0.042 0.000 2.702 59 Y HA 0.312 4.863 4.550 0.000 0.000 0.336 59 Y C 0.483 176.346 175.900 -0.062 0.000 1.235 59 Y CA 0.659 58.742 58.100 -0.028 0.000 1.492 59 Y CB 0.124 38.558 38.460 -0.044 0.000 1.308 59 Y HN 0.470 nan 8.280 nan 0.000 0.589 60 K N 2.514 122.209 120.400 -1.175 0.000 2.660 60 K HA 0.453 4.774 4.320 0.000 0.000 0.285 60 K C -1.469 174.613 176.600 -0.862 0.000 0.997 60 K CA -0.657 55.106 56.287 -0.874 0.000 0.861 60 K CB 0.399 32.548 32.500 -0.585 0.000 1.469 60 K HN 0.618 nan 8.250 nan 0.000 0.395 61 S N -0.476 114.927 115.700 -0.494 0.000 2.669 61 S HA 0.589 5.059 4.470 0.000 0.000 0.270 61 S C 0.913 175.378 174.600 -0.226 0.000 1.225 61 S CA 0.188 58.213 58.200 -0.291 0.000 0.991 61 S CB 0.768 63.891 63.200 -0.128 0.000 0.987 61 S HN 1.746 nan 8.310 nan 0.000 0.552 62 G N 0.394 109.104 108.800 -0.150 0.000 2.272 62 G HA2 -0.203 3.757 3.960 0.000 0.000 0.280 62 G HA3 -0.203 3.757 3.960 0.000 0.000 0.280 62 G C -0.209 174.618 174.900 -0.122 0.000 1.067 62 G CA 0.095 45.123 45.100 -0.121 0.000 0.902 62 G HN 0.790 nan 8.290 nan 0.000 0.500 63 I N 0.124 120.629 120.570 -0.109 0.000 2.365 63 I HA 0.317 4.487 4.170 0.000 0.000 0.291 63 I C 0.601 176.669 176.117 -0.082 0.000 1.004 63 I CA -0.309 60.956 61.300 -0.059 0.000 1.311 63 I CB 1.590 39.573 38.000 -0.028 0.000 1.401 63 I HN 0.325 nan 8.210 nan 0.000 0.491 64 Q N 6.149 125.884 119.800 -0.108 0.000 2.322 64 Q HA 0.456 4.796 4.340 0.000 0.000 0.265 64 Q C -1.572 174.321 176.000 -0.178 0.000 0.985 64 Q CA -0.703 55.016 55.803 -0.141 0.000 0.849 64 Q CB 2.027 30.654 28.738 -0.185 0.000 1.274 64 Q HN 0.495 nan 8.270 nan 0.000 0.449 65 V N 5.031 124.866 119.914 -0.131 0.000 2.432 65 V HA 0.398 4.518 4.120 0.000 0.000 0.275 65 V C -0.073 175.961 176.094 -0.102 0.000 1.043 65 V CA -0.351 61.877 62.300 -0.119 0.000 0.925 65 V CB 1.145 32.929 31.823 -0.065 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 R N 5.439 125.856 120.500 -0.138 0.000 2.310 66 R HA 0.648 4.988 4.340 0.000 0.000 0.324 66 R C -0.919 175.406 176.300 0.041 0.000 0.955 66 R CA -0.480 55.579 56.100 -0.069 0.000 0.830 66 R CB 1.323 31.437 30.300 -0.311 0.000 1.154 66 R HN 0.591 nan 8.270 nan 0.000 0.458 70 E N 0.286 120.580 120.200 0.156 0.000 2.313 70 E HA 0.436 4.786 4.350 0.000 0.000 0.272 70 E C 0.066 176.846 176.600 0.299 0.000 1.038 70 E CA -0.219 56.284 56.400 0.172 0.000 0.863 70 E CB 2.631 32.353 29.700 0.037 0.000 1.060 70 E HN 0.217 nan 8.360 nan 0.000 0.402 71 D N 0.487 121.033 120.400 0.245 0.000 3.045 71 D HA -0.065 4.575 4.640 0.000 0.000 0.196 71 D C -0.205 176.284 176.300 0.314 0.000 1.520 71 D CA -0.148 54.022 54.000 0.283 0.000 1.466 71 D CB 0.220 41.104 40.800 0.141 0.000 1.152 71 D HN 0.243 nan 8.370 nan 0.000 0.254 72 N N 1.347 120.140 118.700 0.154 0.000 2.402 72 N HA 0.085 4.825 4.740 0.000 0.000 0.252 72 N C 1.196 176.704 175.510 -0.003 0.000 1.118 72 N CA -0.079 53.032 53.050 0.101 0.000 0.945 72 N CB 0.588 39.115 38.487 0.066 0.000 1.147 72 N HN 0.470 nan 8.380 nan 0.000 0.495 73 I N 0.361 120.845 120.570 -0.143 0.000 3.176 73 I HA 0.032 4.202 4.170 0.000 0.000 0.275 73 I C 0.381 176.408 176.117 -0.150 0.000 1.298 73 I CA 0.559 61.676 61.300 -0.305 0.000 1.445 73 I CB -0.071 37.512 38.000 -0.695 0.000 1.075 73 I HN 0.214 nan 8.210 nan 0.000 0.482 74 N N 0.881 119.543 118.700 -0.064 0.000 2.205 74 N HA 0.254 4.994 4.740 0.000 0.000 0.201 74 N C -0.257 175.257 175.510 0.008 0.000 1.128 74 N CA 0.281 53.318 53.050 -0.022 0.000 0.867 74 N CB 1.871 40.356 38.487 -0.002 0.000 0.996 74 N HN 0.193 nan 8.380 nan 0.000 0.503 75 V N 1.122 121.045 119.914 0.015 0.000 2.760 75 V HA 0.291 4.411 4.120 0.000 0.000 0.309 75 V C -0.103 176.011 176.094 0.032 0.000 1.077 75 V CA -0.858 61.456 62.300 0.025 0.000 0.910 75 V CB 2.948 34.784 31.823 0.023 0.000 1.008 75 V HN -0.287 nan 8.190 nan 0.000 0.424 76 V N 4.155 124.085 119.914 0.027 0.000 2.387 76 V HA 0.205 4.325 4.120 0.000 0.000 0.260 76 V C 0.937 177.027 176.094 -0.007 0.000 1.054 76 V CA 0.296 62.599 62.300 0.005 0.000 0.967 76 V CB 0.592 32.400 31.823 -0.025 0.000 1.036 76 V HN 1.029 nan 8.190 nan 0.000 0.481 77 E N 3.454 123.652 120.200 -0.003 0.000 2.431 77 E HA 0.415 4.766 4.350 0.000 0.000 0.200 77 E C 0.936 177.528 176.600 -0.014 0.000 0.995 77 E CA 0.481 56.880 56.400 -0.001 0.000 0.915 77 E CB 0.888 30.598 29.700 0.016 0.000 0.930 77 E HN 0.926 nan 8.360 nan 0.000 0.496 78 G N 1.188 109.969 108.800 -0.032 0.000 2.576 78 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 78 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 78 G C -0.143 174.738 174.900 -0.032 0.000 1.242 78 G CA -0.420 44.655 45.100 -0.042 0.000 0.819 78 G HN 0.044 nan 8.290 nan 0.000 0.655 79 N N -1.518 117.157 118.700 -0.041 0.000 2.980 79 N HA -0.146 4.595 4.740 0.000 0.000 0.219 79 N C 0.454 175.948 175.510 -0.025 0.000 0.883 79 N CA 2.113 55.149 53.050 -0.024 0.000 1.018 79 N CB -0.799 37.688 38.487 -0.000 0.000 1.041 79 N HN 0.906 nan 8.380 nan 0.000 0.592 80 E N 1.152 121.315 120.200 -0.062 0.000 2.373 80 E HA 0.386 4.736 4.350 0.000 0.000 0.263 80 E C 0.110 176.634 176.600 -0.126 0.000 1.073 80 E CA 0.302 56.667 56.400 -0.058 0.000 0.894 80 E CB 0.711 30.349 29.700 -0.103 0.000 1.008 80 E HN 0.115 nan 8.360 nan 0.000 0.420 81 Q N 1.580 121.381 119.800 0.001 0.000 2.275 81 Q HA 0.343 4.683 4.340 0.000 0.000 0.266 81 Q C -1.342 174.816 176.000 0.263 0.000 1.002 81 Q CA -0.598 55.214 55.803 0.015 0.000 0.761 81 Q CB 1.242 30.000 28.738 0.033 0.000 1.255 81 Q HN 0.363 nan 8.270 nan 0.000 0.446 82 F N 3.465 123.391 119.950 -0.039 0.000 2.404 82 F HA 0.555 5.082 4.527 0.000 0.000 0.354 82 F C 0.088 175.860 175.800 -0.047 0.000 1.122 82 F CA -1.225 56.745 58.000 -0.049 0.000 1.080 82 F CB 0.675 39.644 39.000 -0.051 0.000 1.131 82 F HN 0.343 nan 8.300 nan 0.000 0.471 83 I N 2.080 122.721 120.570 0.119 0.000 2.499 83 I HA 0.245 4.415 4.170 0.000 0.000 0.288 83 I C -0.097 176.011 176.117 -0.015 0.000 1.048 83 I CA -0.589 60.733 61.300 0.036 0.000 1.062 83 I CB 2.171 40.177 38.000 0.010 0.000 1.238 83 I HN 0.321 nan 8.210 nan 0.000 0.426 84 S N 3.619 119.304 115.700 -0.025 0.000 2.585 84 S HA 0.451 4.922 4.470 0.000 0.000 0.273 84 S C 0.314 174.872 174.600 -0.071 0.000 1.339 84 S CA -0.638 57.531 58.200 -0.050 0.000 1.028 84 S CB 1.201 64.376 63.200 -0.043 0.000 0.906 84 S HN 0.688 nan 8.310 nan 0.000 0.528 85 A N 1.825 124.598 122.820 -0.079 0.000 2.366 85 A HA 0.431 4.751 4.320 0.000 0.000 0.272 85 A C 1.209 178.738 177.584 -0.091 0.000 1.135 85 A CA -0.348 51.632 52.037 -0.095 0.000 0.804 85 A CB 0.169 19.121 19.000 -0.080 0.000 1.064 85 A HN 0.892 nan 8.150 nan 0.000 0.499 86 S N 1.480 117.107 115.700 -0.122 0.000 2.470 86 S HA 0.184 4.654 4.470 0.000 0.000 0.222 86 S C 0.523 175.076 174.600 -0.079 0.000 1.024 86 S CA 0.695 58.835 58.200 -0.100 0.000 0.931 86 S CB -0.080 63.045 63.200 -0.125 0.000 0.791 86 S HN 0.794 nan 8.310 nan 0.000 0.513 87 K N 0.311 120.653 120.400 -0.096 0.000 2.569 87 K HA 0.464 4.784 4.320 0.000 0.000 0.259 87 K C -1.934 174.671 176.600 0.009 0.000 0.932 87 K CA -0.302 55.968 56.287 -0.029 0.000 0.833 87 K CB 1.868 34.351 32.500 -0.029 0.000 1.340 87 K HN 0.065 nan 8.250 nan 0.000 0.429 88 S N 3.797 119.564 115.700 0.112 0.000 2.478 88 S HA 0.542 5.012 4.470 0.000 0.000 0.312 88 S C -0.578 174.154 174.600 0.220 0.000 1.094 88 S CA -0.677 57.636 58.200 0.189 0.000 1.081 88 S CB 0.645 64.009 63.200 0.274 0.000 1.007 88 S HN 0.460 nan 8.310 nan 0.000 0.475 89 I N 3.384 124.090 120.570 0.227 0.000 2.428 89 I HA 0.281 4.451 4.170 0.000 0.000 0.279 89 I C -0.497 175.765 176.117 0.243 0.000 1.040 89 I CA -0.689 60.742 61.300 0.218 0.000 1.171 89 I CB 1.183 39.325 38.000 0.236 0.000 1.312 89 I HN 0.252 nan 8.210 nan 0.000 0.470 90 V N 5.313 125.305 119.914 0.130 0.000 2.614 90 V HA 0.034 4.154 4.120 0.000 0.000 0.291 90 V C 0.771 176.955 176.094 0.150 0.000 1.049 90 V CA -0.384 61.960 62.300 0.072 0.000 1.038 90 V CB 0.784 32.550 31.823 -0.095 0.000 0.980 90 V HN 0.581 nan 8.190 nan 0.000 0.481 91 H N 8.618 127.683 119.070 -0.009 0.000 3.070 91 H HA 0.023 4.579 4.556 0.000 0.000 0.313 91 H C -1.352 173.955 175.328 -0.035 0.000 0.997 91 H CA -1.169 54.764 56.048 -0.192 0.000 1.438 91 H CB 1.481 30.910 29.762 -0.555 0.000 1.455 91 H HN 0.433 nan 8.280 nan 0.000 0.575 92 P HA -0.108 nan 4.420 nan 0.000 0.220 92 P C 0.699 178.075 177.300 0.127 0.000 1.144 92 P CA 0.902 64.022 63.100 0.033 0.000 0.800 92 P CB 0.418 32.107 31.700 -0.017 0.000 0.772 93 S N -1.741 114.146 115.700 0.312 0.000 2.572 93 S HA 0.072 4.542 4.470 0.000 0.000 0.228 93 S C 0.316 174.994 174.600 0.130 0.000 0.963 93 S CA -0.629 57.691 58.200 0.199 0.000 0.939 93 S CB -0.878 62.432 63.200 0.185 0.000 0.804 93 S HN 0.141 nan 8.310 nan 0.000 0.480 94 Y N 3.914 124.240 120.300 0.045 0.000 2.620 94 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 94 Y C 0.129 176.008 175.900 -0.034 0.000 1.186 94 Y CA -0.426 57.656 58.100 -0.030 0.000 1.467 94 Y CB 0.171 38.624 38.460 -0.013 0.000 1.262 94 Y HN 0.052 nan 8.280 nan 0.000 0.550 95 N N 3.732 122.032 118.700 -0.666 0.000 2.446 95 N HA 0.076 4.816 4.740 0.000 0.000 0.265 95 N C 0.221 175.155 175.510 -0.958 0.000 0.975 95 N CA 0.252 52.923 53.050 -0.631 0.000 0.928 95 N CB 1.449 39.742 38.487 -0.323 0.000 1.160 95 N HN 0.789 nan 8.380 nan 0.000 0.495 96 S N 3.030 118.201 115.700 -0.882 0.000 2.481 96 S HA -0.043 4.427 4.470 0.000 0.000 0.231 96 S C 0.992 175.398 174.600 -0.323 0.000 0.996 96 S CA 0.673 58.529 58.200 -0.573 0.000 0.942 96 S CB -0.012 63.048 63.200 -0.234 0.000 0.768 96 S HN 0.541 nan 8.310 nan 0.000 0.520 97 N N 1.419 119.935 118.700 -0.306 0.000 2.368 97 N HA 0.042 4.783 4.740 0.000 0.000 0.176 97 N C 1.736 177.068 175.510 -0.297 0.000 1.021 97 N CA 1.500 54.403 53.050 -0.245 0.000 0.888 97 N CB -0.147 38.228 38.487 -0.186 0.000 0.995 97 N HN 0.744 nan 8.380 nan 0.000 0.437 98 T N -2.402 111.963 114.554 -0.317 0.000 3.001 98 T HA 0.272 4.623 4.350 0.000 0.000 0.251 98 T C 0.776 175.233 174.700 -0.403 0.000 1.040 98 T CA -0.161 61.736 62.100 -0.337 0.000 0.985 98 T CB 0.096 68.830 68.868 -0.223 0.000 1.011 98 T HN 0.093 nan 8.240 nan 0.000 0.509 99 L N 0.318 121.332 121.223 -0.349 0.000 4.291 99 L HA -0.178 4.163 4.340 0.000 0.000 0.413 99 L C 0.143 176.996 176.870 -0.029 0.000 1.162 99 L CA 0.198 54.926 54.840 -0.186 0.000 0.961 99 L CB -2.358 39.483 42.059 -0.365 0.000 2.095 99 L HN 0.418 nan 8.230 nan 0.000 0.838 100 N N 1.525 120.174 118.700 -0.085 0.000 2.518 100 N HA 0.198 4.938 4.740 0.000 0.000 0.266 100 N C 0.614 176.142 175.510 0.030 0.000 1.196 100 N CA 0.925 53.970 53.050 -0.008 0.000 0.947 100 N CB 0.295 38.755 38.487 -0.046 0.000 1.098 100 N HN 0.269 nan 8.380 nan 0.000 0.450 101 N N 0.352 119.071 118.700 0.031 0.000 2.758 101 N HA -0.215 4.525 4.740 0.000 0.000 0.248 101 N C -1.567 173.909 175.510 -0.057 0.000 1.076 101 N CA 0.390 53.359 53.050 -0.134 0.000 0.696 101 N CB -0.915 37.388 38.487 -0.307 0.000 0.979 101 N HN 0.598 nan 8.380 nan 0.000 0.550 102 D N 1.462 121.885 120.400 0.039 0.000 2.551 102 D HA 0.363 5.003 4.640 0.000 0.000 0.223 102 D C -0.452 175.777 176.300 -0.119 0.000 1.144 102 D CA 0.216 54.253 54.000 0.061 0.000 1.025 102 D CB 0.045 40.977 40.800 0.220 0.000 1.085 102 D HN 0.440 nan 8.370 nan 0.000 0.506 103 I N 1.957 122.385 120.570 -0.235 0.000 2.752 103 I HA 0.429 4.599 4.170 0.000 0.000 0.295 103 I C -1.840 174.238 176.117 -0.065 0.000 1.219 103 I CA -0.910 60.271 61.300 -0.199 0.000 1.030 103 I CB 1.801 39.543 38.000 -0.429 0.000 1.259 103 I HN 0.131 nan 8.210 nan 0.000 0.423 104 M N 7.689 127.320 119.600 0.052 0.000 2.433 104 M HA 0.547 5.028 4.480 0.000 0.000 0.290 104 M C -2.257 174.176 176.300 0.221 0.000 1.173 104 M CA -0.644 54.747 55.300 0.152 0.000 0.905 104 M CB 2.298 34.945 32.600 0.078 0.000 1.692 104 M HN 0.510 nan 8.290 nan 0.000 0.462 105 L N 5.198 126.595 121.223 0.290 0.000 2.322 105 L HA 0.628 4.968 4.340 0.000 0.000 0.281 105 L C -1.084 175.978 176.870 0.321 0.000 1.014 105 L CA -0.708 54.324 54.840 0.320 0.000 0.815 105 L CB 1.964 44.200 42.059 0.295 0.000 1.247 105 L HN 0.679 nan 8.230 nan 0.000 0.421 106 I N 3.221 123.951 120.570 0.267 0.000 2.436 106 I HA 0.343 4.513 4.170 0.000 0.000 0.289 106 I C -0.270 175.750 176.117 -0.162 0.000 1.010 106 I CA -0.611 60.732 61.300 0.072 0.000 1.098 106 I CB 2.080 40.098 38.000 0.029 0.000 1.266 106 I HN 0.512 nan 8.210 nan 0.000 0.434 107 K N 7.015 127.116 120.400 -0.498 0.000 2.183 107 K HA 0.561 4.882 4.320 0.000 0.000 0.274 107 K C -0.923 175.366 176.600 -0.518 0.000 1.009 107 K CA -0.582 55.088 56.287 -1.030 0.000 0.888 107 K CB 1.073 32.783 32.500 -1.317 0.000 1.078 107 K HN 0.558 nan 8.250 nan 0.000 0.459 108 L N 4.615 125.569 121.223 -0.449 0.000 2.371 108 L HA 0.147 4.488 4.340 0.000 0.000 0.272 108 L C 1.631 178.376 176.870 -0.209 0.000 1.124 108 L CA -0.133 54.563 54.840 -0.241 0.000 0.816 108 L CB 0.945 42.907 42.059 -0.162 0.000 1.129 108 L HN 0.797 nan 8.230 nan 0.000 0.448 109 K N 1.363 121.681 120.400 -0.136 0.000 2.103 109 K HA -0.114 4.207 4.320 0.000 0.000 0.207 109 K C 0.486 177.036 176.600 -0.084 0.000 1.048 109 K CA 1.249 57.475 56.287 -0.102 0.000 0.930 109 K CB 0.244 32.703 32.500 -0.068 0.000 0.716 109 K HN 0.760 nan 8.250 nan 0.000 0.444 110 S N -1.307 114.349 115.700 -0.073 0.000 2.569 110 S HA 0.663 5.133 4.470 0.000 0.000 0.280 110 S C -0.789 173.781 174.600 -0.050 0.000 1.111 110 S CA -0.899 57.270 58.200 -0.052 0.000 0.887 110 S CB 1.871 65.053 63.200 -0.031 0.000 1.095 110 S HN 0.226 nan 8.310 nan 0.000 0.476 111 A N 1.321 124.122 122.820 -0.032 0.000 2.462 111 A HA 0.673 4.993 4.320 0.000 0.000 0.243 111 A C 0.776 178.357 177.584 -0.004 0.000 1.076 111 A CA -0.009 52.018 52.037 -0.016 0.000 0.773 111 A CB -0.559 18.442 19.000 0.003 0.000 1.010 111 A HN 1.677 nan 8.150 nan 0.000 0.493 112 A N 1.787 124.611 122.820 0.007 0.000 2.332 112 A HA 0.523 4.844 4.320 0.000 0.000 0.258 112 A C 0.749 178.345 177.584 0.020 0.000 1.087 112 A CA 0.259 52.306 52.037 0.017 0.000 0.802 112 A CB 0.204 19.223 19.000 0.031 0.000 1.042 112 A HN 1.351 nan 8.150 nan 0.000 0.489 113 S N 1.516 117.226 115.700 0.017 0.000 2.399 113 S HA 0.440 4.910 4.470 0.000 0.000 0.301 113 S C -0.222 174.392 174.600 0.023 0.000 1.093 113 S CA -0.534 57.675 58.200 0.015 0.000 1.077 113 S CB -0.939 62.264 63.200 0.006 0.000 0.980 113 S HN 0.473 nan 8.310 nan 0.000 0.494 114 L N 5.753 126.993 121.223 0.029 0.000 2.380 114 L HA 0.419 4.759 4.340 0.000 0.000 0.273 114 L C 0.404 177.291 176.870 0.029 0.000 1.138 114 L CA -0.431 54.431 54.840 0.035 0.000 0.832 114 L CB 0.300 42.384 42.059 0.042 0.000 1.124 114 L HN 0.809 nan 8.230 nan 0.000 0.454 115 N N -0.909 117.810 118.700 0.031 0.000 3.526 115 N HA 0.152 4.892 4.740 0.000 0.000 0.328 115 N C 0.215 175.742 175.510 0.029 0.000 1.601 115 N CA -0.246 52.819 53.050 0.025 0.000 0.834 115 N CB 0.416 38.914 38.487 0.018 0.000 1.983 115 N HN 0.287 nan 8.380 nan 0.000 0.579 116 S N -1.356 114.359 115.700 0.024 0.000 2.515 116 S HA 0.061 4.531 4.470 0.000 0.000 0.231 116 S C 1.062 175.676 174.600 0.024 0.000 0.987 116 S CA 0.408 58.624 58.200 0.025 0.000 0.936 116 S CB -0.400 62.812 63.200 0.020 0.000 0.766 116 S HN 0.536 nan 8.310 nan 0.000 0.528 117 R N -0.105 120.408 120.500 0.022 0.000 2.307 117 R HA 0.374 4.715 4.340 0.000 0.000 0.200 117 R C -0.760 175.554 176.300 0.024 0.000 0.893 117 R CA 0.135 56.246 56.100 0.018 0.000 1.042 117 R CB 0.926 31.235 30.300 0.016 0.000 1.059 117 R HN 0.256 nan 8.270 nan 0.000 0.530 118 V N 1.158 121.093 119.914 0.035 0.000 2.462 118 V HA 0.669 4.790 4.120 0.000 0.000 0.288 118 V C -0.842 175.289 176.094 0.063 0.000 1.020 118 V CA -0.782 61.547 62.300 0.048 0.000 0.857 118 V CB 1.391 33.242 31.823 0.046 0.000 1.013 118 V HN 0.206 nan 8.190 nan 0.000 0.431 119 A N 3.466 126.339 122.820 0.089 0.000 2.556 119 A HA 0.957 5.277 4.320 0.000 0.000 0.294 119 A C -0.110 177.568 177.584 0.156 0.000 1.091 119 A CA -0.361 51.741 52.037 0.108 0.000 0.704 119 A CB 2.065 21.129 19.000 0.106 0.000 1.300 119 A HN 0.959 nan 8.150 nan 0.000 0.406 120 S N 0.058 115.835 115.700 0.129 0.000 2.652 120 S HA 0.700 5.170 4.470 0.000 0.000 0.270 120 S C -0.247 174.413 174.600 0.099 0.000 1.243 120 S CA -0.343 57.933 58.200 0.127 0.000 0.999 120 S CB 1.029 64.283 63.200 0.090 0.000 0.973 120 S HN 1.266 nan 8.310 nan 0.000 0.544 121 I N 1.129 121.715 120.570 0.027 0.000 2.493 121 I HA 0.473 4.643 4.170 0.000 0.000 0.298 121 I C -0.138 175.930 176.117 -0.081 0.000 0.998 121 I CA -0.241 60.979 61.300 -0.134 0.000 1.137 121 I CB 1.866 39.573 38.000 -0.489 0.000 1.310 121 I HN 0.791 nan 8.210 nan 0.000 0.445 122 S N 6.610 122.263 115.700 -0.079 0.000 2.576 122 S HA 0.467 4.937 4.470 0.000 0.000 0.276 122 S C -0.129 174.444 174.600 -0.044 0.000 1.339 122 S CA -0.519 57.654 58.200 -0.044 0.000 1.039 122 S CB 0.362 63.542 63.200 -0.034 0.000 0.902 122 S HN 0.472 nan 8.310 nan 0.000 0.516 123 L N 4.388 125.600 121.223 -0.018 0.000 2.395 123 L HA 0.375 4.715 4.340 0.000 0.000 0.269 123 L C -1.717 175.151 176.870 -0.002 0.000 1.133 123 L CA -1.972 52.868 54.840 -0.000 0.000 0.812 123 L CB 0.323 42.391 42.059 0.015 0.000 1.125 123 L HN 0.402 nan 8.230 nan 0.000 0.452 124 P HA 0.098 nan 4.420 nan 0.000 0.272 124 P C -0.597 176.704 177.300 0.002 0.000 1.223 124 P CA -0.294 62.804 63.100 -0.002 0.000 0.784 124 P CB 0.955 32.656 31.700 0.002 0.000 0.923 128 c N 2.153 120.728 118.600 -0.041 0.000 2.605 128 c HA 0.805 5.375 4.570 0.000 0.000 0.404 128 c C 1.482 175.515 174.090 -0.096 0.000 1.284 128 c CA 0.236 56.526 56.329 -0.065 0.000 2.199 128 c CB -0.194 42.281 42.510 -0.059 0.000 2.647 128 c HN 1.115 nan 8.230 nan 0.000 0.604 129 A N 2.787 125.515 122.820 -0.154 0.000 2.322 129 A HA 0.603 4.924 4.320 0.000 0.000 0.269 129 A C 0.489 177.967 177.584 -0.176 0.000 1.094 129 A CA -0.120 51.814 52.037 -0.172 0.000 0.807 129 A CB 0.289 19.148 19.000 -0.235 0.000 1.047 129 A HN 1.087 nan 8.150 nan 0.000 0.487 133 G N 0.206 108.963 108.800 -0.071 0.000 2.241 133 G HA2 -0.111 3.849 3.960 0.000 0.000 0.244 133 G HA3 -0.111 3.849 3.960 0.000 0.000 0.244 133 G C 0.552 175.412 174.900 -0.066 0.000 0.998 133 G CA 0.742 45.806 45.100 -0.061 0.000 0.621 133 G HN 1.781 nan 8.290 nan 0.000 0.519 134 T N 3.214 117.717 114.554 -0.084 0.000 2.888 134 T HA 0.424 4.774 4.350 0.000 0.000 0.301 134 T C 0.316 174.970 174.700 -0.076 0.000 1.001 134 T CA 0.189 62.240 62.100 -0.082 0.000 1.147 134 T CB 1.183 69.985 68.868 -0.109 0.000 0.931 134 T HN 0.283 nan 8.240 nan 0.000 0.541 135 Q N 1.784 121.554 119.800 -0.049 0.000 2.288 135 Q HA 0.387 4.727 4.340 0.000 0.000 0.254 135 Q C -0.417 175.566 176.000 -0.028 0.000 0.932 135 Q CA -0.125 55.660 55.803 -0.030 0.000 0.902 135 Q CB 1.094 29.832 28.738 -0.001 0.000 1.203 135 Q HN 0.730 nan 8.270 nan 0.000 0.415 136 c N 1.830 120.416 118.600 -0.024 0.000 2.971 136 c HA 0.626 5.197 4.570 0.000 0.000 0.310 136 c C -0.546 173.551 174.090 0.012 0.000 1.285 136 c CA -0.904 55.413 56.329 -0.020 0.000 1.593 136 c CB 1.553 44.030 42.510 -0.055 0.000 2.076 136 c HN 0.764 nan 8.230 nan 0.000 0.472 137 L N 2.277 123.515 121.223 0.025 0.000 2.296 137 L HA 0.736 5.076 4.340 0.000 0.000 0.286 137 L C -0.826 176.058 176.870 0.022 0.000 1.023 137 L CA -0.019 54.848 54.840 0.045 0.000 0.812 137 L CB 0.410 42.519 42.059 0.083 0.000 1.223 137 L HN 0.582 nan 8.230 nan 0.000 0.421 138 I N 4.192 124.759 120.570 -0.005 0.000 2.474 138 I HA 0.650 4.820 4.170 0.000 0.000 0.294 138 I C -0.311 175.773 176.117 -0.055 0.000 1.005 138 I CA -0.372 60.920 61.300 -0.014 0.000 1.113 138 I CB 2.026 40.020 38.000 -0.009 0.000 1.289 138 I HN 0.751 nan 8.210 nan 0.000 0.436 139 S N 3.172 118.835 115.700 -0.061 0.000 2.588 139 S HA 1.006 5.476 4.470 0.000 0.000 0.275 139 S C -0.563 173.919 174.600 -0.196 0.000 1.130 139 S CA -0.706 57.385 58.200 -0.181 0.000 0.855 139 S CB 2.489 65.542 63.200 -0.244 0.000 1.116 139 S HN 1.142 nan 8.310 nan 0.000 0.472 140 G N -0.292 108.295 108.800 -0.355 0.000 2.316 140 G HA2 0.391 4.351 3.960 0.000 0.000 0.296 140 G HA3 0.391 4.351 3.960 0.000 0.000 0.296 140 G C -1.518 173.135 174.900 -0.411 0.000 1.399 140 G CA -0.801 44.104 45.100 -0.324 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.356 122.598 121.300 -0.097 0.000 3.015 141 W HA 0.417 5.077 4.660 0.001 0.000 0.429 141 W C 0.997 177.538 176.519 0.037 0.000 0.976 141 W CA -0.184 57.061 57.345 -0.167 0.000 2.086 141 W CB 0.854 29.968 29.460 -0.577 0.000 1.125 141 W HN 0.809 nan 8.180 nan 0.000 0.721 142 G N 1.042 110.015 108.800 0.288 0.000 2.588 142 G HA2 -0.063 3.897 3.960 0.000 0.000 0.278 142 G HA3 -0.063 3.897 3.960 0.000 0.000 0.278 142 G C 0.176 175.292 174.900 0.361 0.000 1.307 142 G CA -0.455 44.865 45.100 0.367 0.000 1.016 142 G HN -0.063 nan 8.290 nan 0.000 0.503 143 N N -0.609 118.303 118.700 0.354 0.000 2.356 143 N HA -0.037 4.704 4.740 0.000 0.000 0.252 143 N C 1.440 176.973 175.510 0.038 0.000 1.241 143 N CA 0.883 53.971 53.050 0.064 0.000 0.861 143 N CB 0.959 39.441 38.487 -0.008 0.000 1.075 143 N HN 0.508 nan 8.380 nan 0.000 0.461 144 T N -0.819 113.722 114.554 -0.022 0.000 3.054 144 T HA 0.242 4.592 4.350 0.000 0.000 0.255 144 T C 0.133 174.821 174.700 -0.019 0.000 1.035 144 T CA -0.012 62.085 62.100 -0.005 0.000 0.941 144 T CB 0.329 69.197 68.868 0.000 0.000 1.026 144 T HN 0.198 nan 8.240 nan 0.000 0.533 145 K N 1.112 121.487 120.400 -0.042 0.000 2.270 145 K HA 0.597 4.918 4.320 0.000 0.000 0.255 145 K C 0.509 177.099 176.600 -0.017 0.000 0.936 145 K CA -0.552 55.715 56.287 -0.033 0.000 0.809 145 K CB 2.090 34.559 32.500 -0.053 0.000 1.131 145 K HN -0.024 nan 8.250 nan 0.000 0.427 146 S N 0.597 116.295 115.700 -0.003 0.000 2.357 146 S HA -0.080 4.390 4.470 0.000 0.000 0.221 146 S C 0.940 175.544 174.600 0.006 0.000 1.031 146 S CA 0.821 59.027 58.200 0.010 0.000 0.982 146 S CB 0.126 63.335 63.200 0.014 0.000 0.853 146 S HN 0.582 nan 8.310 nan 0.000 0.458 147 S N 0.603 116.303 115.700 -0.002 0.000 2.475 147 S HA 0.616 5.086 4.470 0.000 0.000 0.249 147 S C -0.033 174.559 174.600 -0.013 0.000 1.298 147 S CA 0.104 58.302 58.200 -0.002 0.000 1.125 147 S CB -0.248 62.952 63.200 0.001 0.000 1.054 147 S HN 0.701 nan 8.310 nan 0.000 0.484 148 G N 2.180 110.967 108.800 -0.020 0.000 2.334 148 G HA2 0.138 4.098 3.960 0.000 0.000 0.315 148 G HA3 0.138 4.098 3.960 0.000 0.000 0.315 148 G C -1.082 173.774 174.900 -0.074 0.000 1.284 148 G CA -0.592 44.486 45.100 -0.036 0.000 0.985 148 G HN 0.581 nan 8.290 nan 0.000 0.504 149 T N 0.302 114.790 114.554 -0.110 0.000 2.881 149 T HA 0.705 5.056 4.350 0.000 0.000 0.291 149 T C -0.633 173.895 174.700 -0.286 0.000 0.990 149 T CA 0.167 62.126 62.100 -0.235 0.000 0.976 149 T CB 1.475 70.228 68.868 -0.191 0.000 0.970 149 T HN 1.405 nan 8.240 nan 0.000 0.438 150 S N 2.984 118.432 115.700 -0.421 0.000 2.680 150 S HA 0.502 4.973 4.470 0.000 0.000 0.262 150 S C -1.687 172.732 174.600 -0.302 0.000 1.138 150 S CA -0.625 57.410 58.200 -0.276 0.000 1.072 150 S CB 0.239 63.369 63.200 -0.118 0.000 1.097 150 S HN 0.512 nan 8.310 nan 0.000 0.468 151 Y N 4.920 125.260 120.300 0.067 0.000 2.326 151 Y HA 0.486 5.037 4.550 0.000 0.000 0.337 151 Y C -1.401 174.548 175.900 0.082 0.000 1.023 151 Y CA -1.859 56.293 58.100 0.088 0.000 1.143 151 Y CB 0.598 39.121 38.460 0.105 0.000 1.183 151 Y HN 0.484 nan 8.280 nan 0.000 0.485 152 P HA 0.143 nan 4.420 nan 0.000 0.276 152 P C -0.438 176.986 177.300 0.206 0.000 1.252 152 P CA -0.231 62.976 63.100 0.178 0.000 0.802 152 P CB 1.844 33.629 31.700 0.142 0.000 1.035 153 D N -0.629 119.868 120.400 0.162 0.000 2.262 153 D HA 0.023 4.663 4.640 0.000 0.000 0.212 153 D C 0.807 177.246 176.300 0.231 0.000 0.964 153 D CA 0.877 54.961 54.000 0.141 0.000 0.875 153 D CB 0.191 41.045 40.800 0.090 0.000 0.996 153 D HN 0.276 nan 8.370 nan 0.000 0.497 154 V N -0.087 119.960 119.914 0.222 0.000 2.834 154 V HA 0.408 4.528 4.120 0.000 0.000 0.313 154 V C 0.085 176.255 176.094 0.128 0.000 1.060 154 V CA -1.236 61.207 62.300 0.239 0.000 0.989 154 V CB 1.752 33.642 31.823 0.112 0.000 1.041 154 V HN -0.108 nan 8.190 nan 0.000 0.459 155 L N 3.457 124.649 121.223 -0.052 0.000 2.513 155 L HA 0.358 4.698 4.340 0.000 0.000 0.272 155 L C 0.237 176.856 176.870 -0.418 0.000 1.187 155 L CA 0.710 55.152 54.840 -0.664 0.000 0.895 155 L CB -0.223 41.410 42.059 -0.711 0.000 1.147 155 L HN 0.738 nan 8.230 nan 0.000 0.483 156 K N 4.186 124.313 120.400 -0.455 0.000 2.123 156 K HA 0.504 4.825 4.320 0.000 0.000 0.259 156 K C -0.906 175.441 176.600 -0.422 0.000 0.960 156 K CA -0.409 55.673 56.287 -0.342 0.000 0.872 156 K CB 1.609 33.976 32.500 -0.221 0.000 1.079 156 K HN 0.620 nan 8.250 nan 0.000 0.440 157 c N 1.617 119.863 118.600 -0.589 0.000 2.667 157 c HA 0.716 5.286 4.570 0.000 0.000 0.323 157 c C -0.959 172.734 174.090 -0.661 0.000 1.214 157 c CA -0.787 55.135 56.329 -0.678 0.000 1.721 157 c CB 1.331 43.297 42.510 -0.906 0.000 2.275 157 c HN 0.747 nan 8.230 nan 0.000 0.491 158 L N 2.344 123.389 121.223 -0.297 0.000 2.543 158 L HA 0.472 4.813 4.340 0.000 0.000 0.265 158 L C -1.134 175.787 176.870 0.084 0.000 0.945 158 L CA -0.188 54.624 54.840 -0.046 0.000 0.869 158 L CB 1.153 43.217 42.059 0.008 0.000 1.294 158 L HN 0.648 nan 8.230 nan 0.000 0.405 159 K N 4.131 124.653 120.400 0.202 0.000 2.211 159 K HA 0.873 5.193 4.320 0.000 0.000 0.275 159 K C -0.841 175.896 176.600 0.227 0.000 1.024 159 K CA -0.322 56.076 56.287 0.184 0.000 0.887 159 K CB 1.618 34.237 32.500 0.197 0.000 1.084 159 K HN 0.699 nan 8.250 nan 0.000 0.463 160 A N 4.378 127.268 122.820 0.116 0.000 2.520 160 A HA 0.570 4.890 4.320 0.000 0.000 0.298 160 A C -2.774 174.752 177.584 -0.097 0.000 1.051 160 A CA -1.556 50.491 52.037 0.016 0.000 0.690 160 A CB 1.449 20.473 19.000 0.040 0.000 1.281 160 A HN 0.460 nan 8.150 nan 0.000 0.402 161 P HA 0.470 nan 4.420 nan 0.000 0.284 161 P C -0.589 176.637 177.300 -0.124 0.000 1.258 161 P CA -0.290 62.721 63.100 -0.149 0.000 0.824 161 P CB 1.022 32.623 31.700 -0.164 0.000 1.038 162 I N 2.354 122.865 120.570 -0.098 0.000 2.496 162 I HA 0.118 4.288 4.170 0.000 0.000 0.285 162 I C 0.950 177.043 176.117 -0.041 0.000 1.080 162 I CA -0.379 60.883 61.300 -0.063 0.000 1.404 162 I CB 0.193 38.066 38.000 -0.211 0.000 1.403 162 I HN 0.130 nan 8.210 nan 0.000 0.539 163 L N 5.061 126.300 121.223 0.026 0.000 2.439 163 L HA 0.323 4.663 4.340 0.000 0.000 0.259 163 L C 0.753 177.638 176.870 0.025 0.000 1.129 163 L CA -0.643 54.206 54.840 0.015 0.000 0.803 163 L CB 1.091 43.172 42.059 0.037 0.000 1.161 163 L HN 0.666 nan 8.230 nan 0.000 0.462 164 S N -1.349 114.359 115.700 0.014 0.000 2.579 164 S HA -0.036 4.434 4.470 0.000 0.000 0.275 164 S C 0.534 175.159 174.600 0.041 0.000 1.345 164 S CA -0.445 57.764 58.200 0.016 0.000 1.031 164 S CB 1.179 64.383 63.200 0.008 0.000 0.892 164 S HN 0.739 nan 8.310 nan 0.000 0.529 165 D N 1.803 122.227 120.400 0.041 0.000 2.144 165 D HA -0.110 4.531 4.640 0.000 0.000 0.199 165 D C 1.815 178.148 176.300 0.055 0.000 0.984 165 D CA 1.772 55.808 54.000 0.059 0.000 0.834 165 D CB -0.256 40.573 40.800 0.049 0.000 0.955 165 D HN 0.543 nan 8.370 nan 0.000 0.465 166 S N -0.780 114.943 115.700 0.038 0.000 2.356 166 S HA -0.139 4.331 4.470 0.000 0.000 0.223 166 S C 2.138 176.759 174.600 0.036 0.000 1.032 166 S CA 1.237 59.457 58.200 0.033 0.000 1.005 166 S CB -0.327 62.886 63.200 0.021 0.000 0.867 166 S HN 0.244 nan 8.310 nan 0.000 0.449 167 S N 0.343 116.063 115.700 0.033 0.000 2.383 167 S HA -0.118 4.352 4.470 0.000 0.000 0.227 167 S C 2.137 176.765 174.600 0.047 0.000 1.026 167 S CA 0.875 59.093 58.200 0.029 0.000 0.981 167 S CB -0.591 62.623 63.200 0.022 0.000 0.818 167 S HN 0.687 nan 8.310 nan 0.000 0.472 168 c N 2.321 120.967 118.600 0.077 0.000 2.436 168 c HA -0.025 4.545 4.570 0.000 0.000 0.277 168 c C 2.464 176.647 174.090 0.155 0.000 1.241 168 c CA 0.943 57.348 56.329 0.127 0.000 1.721 168 c CB -1.046 41.542 42.510 0.130 0.000 2.043 168 c HN 0.529 nan 8.230 nan 0.000 0.472 169 K N 0.434 120.904 120.400 0.116 0.000 2.211 169 K HA -0.063 4.258 4.320 0.000 0.000 0.203 169 K C 2.161 178.812 176.600 0.085 0.000 1.050 169 K CA 1.519 57.876 56.287 0.117 0.000 0.945 169 K CB -0.153 32.399 32.500 0.087 0.000 0.732 169 K HN 0.443 nan 8.250 nan 0.000 0.451 170 S N 0.762 116.491 115.700 0.048 0.000 2.406 170 S HA -0.045 4.425 4.470 0.000 0.000 0.228 170 S C 2.016 176.597 174.600 -0.031 0.000 1.020 170 S CA 0.943 59.151 58.200 0.013 0.000 0.965 170 S CB 0.041 63.243 63.200 0.004 0.000 0.798 170 S HN 0.406 nan 8.310 nan 0.000 0.488 171 A N 0.065 122.847 122.820 -0.063 0.000 1.970 171 A HA 0.118 4.438 4.320 0.000 0.000 0.216 171 A C 0.318 177.623 177.584 -0.465 0.000 1.170 171 A CA 0.808 52.682 52.037 -0.273 0.000 0.645 171 A CB -0.222 18.592 19.000 -0.310 0.000 0.816 171 A HN 0.524 nan 8.150 nan 0.000 0.447 172 Y N 0.357 120.684 120.300 0.046 0.000 2.584 172 Y HA 0.284 4.834 4.550 0.000 0.000 0.358 172 Y C -2.540 173.416 175.900 0.092 0.000 1.028 172 Y CA -3.065 55.092 58.100 0.094 0.000 1.148 172 Y CB 0.588 39.137 38.460 0.148 0.000 1.126 172 Y HN 0.151 nan 8.280 nan 0.000 0.658 173 P HA 0.013 nan 4.420 nan 0.000 0.261 173 P C 0.990 178.360 177.300 0.117 0.000 1.183 173 P CA 1.422 64.587 63.100 0.110 0.000 0.761 173 P CB 1.161 32.898 31.700 0.062 0.000 0.785 174 G N 3.481 112.340 108.800 0.099 0.000 2.166 174 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 174 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 174 G C 0.659 175.610 174.900 0.085 0.000 0.986 174 G CA 0.394 45.540 45.100 0.076 0.000 0.683 174 G HN 0.616 nan 8.290 nan 0.000 0.527 175 Q N -1.101 118.788 119.800 0.147 0.000 2.214 175 Q HA 0.323 4.663 4.340 0.000 0.000 0.229 175 Q C 0.545 176.671 176.000 0.210 0.000 0.835 175 Q CA -0.206 55.689 55.803 0.154 0.000 0.953 175 Q CB 1.066 29.951 28.738 0.246 0.000 1.131 175 Q HN 0.497 nan 8.270 nan 0.000 0.501 176 I N 2.679 123.367 120.570 0.197 0.000 2.315 176 I HA 0.156 4.327 4.170 0.000 0.000 0.291 176 I C 0.849 177.037 176.117 0.119 0.000 1.006 176 I CA 0.067 61.473 61.300 0.176 0.000 1.265 176 I CB 0.723 38.815 38.000 0.153 0.000 1.387 176 I HN 0.043 nan 8.210 nan 0.000 0.475 177 T N 1.438 116.059 114.554 0.111 0.000 2.897 177 T HA 0.246 4.596 4.350 0.000 0.000 0.278 177 T C 1.231 175.977 174.700 0.078 0.000 0.981 177 T CA -0.242 61.903 62.100 0.074 0.000 0.973 177 T CB 1.232 70.133 68.868 0.056 0.000 1.092 177 T HN 0.571 nan 8.240 nan 0.000 0.543 178 S N 0.117 115.848 115.700 0.052 0.000 2.547 178 S HA -0.054 4.416 4.470 0.000 0.000 0.235 178 S C 0.945 175.579 174.600 0.057 0.000 0.980 178 S CA 0.164 58.392 58.200 0.046 0.000 0.941 178 S CB -0.651 62.557 63.200 0.013 0.000 0.763 178 S HN 0.702 nan 8.310 nan 0.000 0.532 179 N N 0.894 119.640 118.700 0.076 0.000 2.251 179 N HA 0.382 5.122 4.740 0.000 0.000 0.217 179 N C -0.418 175.205 175.510 0.190 0.000 1.124 179 N CA 0.228 53.352 53.050 0.123 0.000 0.843 179 N CB 0.298 38.873 38.487 0.145 0.000 1.024 179 N HN 0.534 nan 8.380 nan 0.000 0.501 180 M N 0.197 119.896 119.600 0.166 0.000 2.593 180 M HA 0.511 4.991 4.480 0.000 0.000 0.290 180 M C -1.354 175.063 176.300 0.194 0.000 1.244 180 M CA -1.049 54.324 55.300 0.120 0.000 0.857 180 M CB 2.641 35.295 32.600 0.091 0.000 1.738 180 M HN -0.042 nan 8.290 nan 0.000 0.461 181 F N -1.184 118.807 119.950 0.067 0.000 2.654 181 F HA 0.793 5.320 4.527 0.000 0.000 0.308 181 F C -1.695 174.150 175.800 0.074 0.000 1.108 181 F CA -1.354 56.681 58.000 0.059 0.000 0.957 181 F CB 0.672 39.707 39.000 0.059 0.000 1.309 181 F HN 0.538 nan 8.300 nan 0.000 0.446 182 c N 2.267 121.051 118.600 0.307 0.000 2.370 182 c HA 0.941 5.511 4.570 0.000 0.000 0.354 182 c C 0.114 174.423 174.090 0.364 0.000 1.218 182 c CA 0.007 56.462 56.329 0.210 0.000 2.154 182 c CB 0.587 43.178 42.510 0.135 0.000 2.391 182 c HN 1.087 nan 8.230 nan 0.000 0.540 183 A N 2.257 125.268 122.820 0.318 0.000 2.530 183 A HA 0.628 4.949 4.320 0.000 0.000 0.279 183 A C -1.467 176.193 177.584 0.126 0.000 1.109 183 A CA -0.382 51.766 52.037 0.185 0.000 0.763 183 A CB 0.239 19.283 19.000 0.074 0.000 1.257 183 A HN 0.763 nan 8.150 nan 0.000 0.424 184 Y N 2.615 122.953 120.300 0.063 0.000 2.327 184 Y HA 0.333 4.884 4.550 0.000 0.000 0.336 184 Y C 1.329 177.251 175.900 0.036 0.000 1.035 184 Y CA -0.589 57.538 58.100 0.045 0.000 1.165 184 Y CB 1.079 39.562 38.460 0.039 0.000 1.181 184 Y HN 0.630 nan 8.280 nan 0.000 0.494 185 L N 2.111 123.413 121.223 0.130 0.000 2.275 185 L HA -0.138 4.202 4.340 0.000 0.000 0.215 185 L C 2.096 179.015 176.870 0.082 0.000 1.119 185 L CA 0.988 55.875 54.840 0.079 0.000 0.790 185 L CB -0.142 41.942 42.059 0.042 0.000 0.919 185 L HN 0.719 nan 8.230 nan 0.000 0.443 186 E N 1.199 121.467 120.200 0.113 0.000 2.511 186 E HA 0.032 4.382 4.350 0.000 0.000 0.196 186 E C 0.757 177.396 176.600 0.065 0.000 1.066 186 E CA 0.661 57.107 56.400 0.076 0.000 0.871 186 E CB -0.174 29.568 29.700 0.070 0.000 0.863 186 E HN 0.271 nan 8.360 nan 0.000 0.520 187 G N 2.220 111.077 108.800 0.094 0.000 3.391 187 G HA2 -0.275 3.685 3.960 0.000 0.000 0.675 187 G HA3 -0.275 3.685 3.960 0.000 0.000 0.675 187 G C -0.644 174.278 174.900 0.037 0.000 0.899 187 G CA 0.086 45.229 45.100 0.072 0.000 0.755 187 G HN 0.269 nan 8.290 nan 0.000 0.475 188 K N 0.622 121.017 120.400 -0.009 0.000 7.219 188 K HA -0.060 4.260 4.320 0.000 0.000 0.683 188 K C -0.284 176.406 176.600 0.149 0.000 2.548 188 K CA 1.587 57.882 56.287 0.012 0.000 1.868 188 K CB -0.119 32.281 32.500 -0.167 0.000 1.932 188 K HN 1.126 nan 8.250 nan 0.000 0.297 189 D N -0.167 120.310 120.400 0.128 0.000 2.764 189 D HA 0.261 4.902 4.640 0.000 0.000 0.293 189 D C -1.144 175.233 176.300 0.129 0.000 1.287 189 D CA 0.154 54.248 54.000 0.156 0.000 0.768 189 D CB 1.200 42.077 40.800 0.127 0.000 1.288 189 D HN 0.359 nan 8.370 nan 0.000 0.426 190 S N -0.440 115.352 115.700 0.153 0.000 2.652 190 S HA 0.781 5.251 4.470 0.000 0.000 0.270 190 S C 0.014 174.675 174.600 0.102 0.000 1.243 190 S CA -0.486 57.797 58.200 0.138 0.000 0.999 190 S CB 1.483 64.804 63.200 0.202 0.000 0.973 190 S HN 0.701 nan 8.310 nan 0.000 0.544 191 c N 0.132 118.800 118.600 0.114 0.000 3.316 191 c HA 0.536 5.107 4.570 0.000 0.000 0.360 191 c C -1.270 172.919 174.090 0.165 0.000 1.560 191 c CA -0.568 55.832 56.329 0.118 0.000 1.229 191 c CB 0.920 43.492 42.510 0.104 0.000 1.823 191 c HN 1.039 nan 8.230 nan 0.000 0.440 192 Q N 0.837 120.747 119.800 0.184 0.000 2.283 192 Q HA 0.406 4.746 4.340 0.000 0.000 0.301 192 Q C 0.991 177.177 176.000 0.309 0.000 1.063 192 Q CA 1.943 57.887 55.803 0.236 0.000 0.952 192 Q CB 0.083 28.967 28.738 0.244 0.000 1.166 192 Q HN 1.464 nan 8.270 nan 0.000 0.381 193 G N 2.290 111.255 108.800 0.275 0.000 2.254 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.225 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.225 193 G C 0.521 175.619 174.900 0.331 0.000 1.003 193 G CA 0.130 45.410 45.100 0.300 0.000 0.622 193 G HN 0.621 nan 8.290 nan 0.000 0.507 194 D N 1.150 121.705 120.400 0.257 0.000 2.333 194 D HA 0.198 4.838 4.640 0.000 0.000 0.208 194 D C 1.413 177.818 176.300 0.174 0.000 0.984 194 D CA 0.776 54.903 54.000 0.211 0.000 0.873 194 D CB 0.045 40.944 40.800 0.165 0.000 0.935 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.362 115.440 115.700 0.171 0.000 2.599 195 S HA 0.247 4.717 4.470 0.000 0.000 0.303 195 S C 1.593 176.220 174.600 0.045 0.000 1.267 195 S CA 0.880 59.166 58.200 0.144 0.000 1.055 195 S CB 0.743 64.077 63.200 0.224 0.000 0.790 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.120 110.941 108.800 0.036 0.000 2.225 196 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 196 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 196 G C 0.450 175.391 174.900 0.068 0.000 0.988 196 G CA 0.021 45.125 45.100 0.007 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.527 197 G N 0.976 109.840 108.800 0.106 0.000 2.634 197 G HA2 0.562 4.522 3.960 0.000 0.000 0.255 197 G HA3 0.562 4.522 3.960 0.000 0.000 0.255 197 G C -1.654 173.330 174.900 0.139 0.000 1.205 197 G CA -0.115 45.060 45.100 0.125 0.000 0.884 197 G HN 0.388 nan 8.290 nan 0.000 0.549 198 P HA 0.290 nan 4.420 nan 0.000 0.277 198 P C -0.839 176.522 177.300 0.102 0.000 1.240 198 P CA -0.331 62.856 63.100 0.146 0.000 0.798 198 P CB 1.823 33.673 31.700 0.249 0.000 0.979 199 V N 3.456 123.407 119.914 0.062 0.000 2.398 199 V HA 0.166 4.286 4.120 0.000 0.000 0.282 199 V C 0.145 176.244 176.094 0.008 0.000 1.014 199 V CA -0.618 61.681 62.300 -0.001 0.000 0.838 199 V CB 1.755 33.549 31.823 -0.049 0.000 1.018 199 V HN 0.275 nan 8.190 nan 0.000 0.432 200 V N 3.854 123.767 119.914 -0.001 0.000 2.398 200 V HA 0.488 4.609 4.120 0.000 0.000 0.286 200 V C -0.151 175.926 176.094 -0.029 0.000 1.026 200 V CA -0.334 61.941 62.300 -0.042 0.000 0.868 200 V CB 1.647 33.425 31.823 -0.075 0.000 0.982 200 V HN 0.940 nan 8.190 nan 0.000 0.443 201 c N 2.726 121.297 118.600 -0.049 0.000 2.397 201 c HA 0.545 5.115 4.570 0.000 0.000 0.325 201 c C 0.846 174.909 174.090 -0.046 0.000 1.201 201 c CA -0.812 55.487 56.329 -0.049 0.000 1.377 201 c CB 0.434 42.897 42.510 -0.080 0.000 2.038 201 c HN 1.017 nan 8.230 nan 0.000 0.457 202 S N 1.398 117.081 115.700 -0.029 0.000 3.682 202 S HA -0.117 4.354 4.470 0.000 0.000 0.354 202 S C 1.235 175.818 174.600 -0.027 0.000 1.034 202 S CA 1.596 59.782 58.200 -0.024 0.000 1.084 202 S CB -1.467 61.714 63.200 -0.031 0.000 0.903 202 S HN 2.446 nan 8.310 nan 0.000 0.470 203 G N -0.695 108.089 108.800 -0.028 0.000 2.155 203 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 203 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 203 G C 0.043 174.897 174.900 -0.077 0.000 0.983 203 G CA 1.032 46.108 45.100 -0.041 0.000 0.676 203 G HN 0.586 nan 8.290 nan 0.000 0.528 210 Q N 2.249 122.070 119.800 0.034 0.000 2.391 210 Q HA 0.506 4.847 4.340 0.000 0.000 0.211 210 Q C 0.618 176.783 176.000 0.274 0.000 0.908 210 Q CA 0.853 56.703 55.803 0.079 0.000 0.920 210 Q CB 1.688 30.398 28.738 -0.046 0.000 1.056 210 Q HN 0.769 nan 8.270 nan 0.000 0.523 211 G N 0.071 109.036 108.800 0.276 0.000 2.695 211 G HA2 0.666 4.626 3.960 0.000 0.000 0.290 211 G HA3 0.666 4.626 3.960 0.000 0.000 0.290 211 G C -1.398 173.621 174.900 0.197 0.000 1.410 211 G CA -0.600 44.703 45.100 0.337 0.000 0.844 211 G HN 0.017 nan 8.290 nan 0.000 0.478 212 I N 0.732 121.417 120.570 0.192 0.000 2.466 212 I HA 0.253 4.423 4.170 0.000 0.000 0.289 212 I C -0.013 176.246 176.117 0.237 0.000 1.026 212 I CA -1.068 60.335 61.300 0.173 0.000 1.078 212 I CB 2.334 40.400 38.000 0.109 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.208 125.286 119.914 0.274 0.000 2.475 213 V HA -0.046 4.075 4.120 0.000 0.000 0.292 213 V C 0.883 177.027 176.094 0.083 0.000 1.003 213 V CA 0.793 63.221 62.300 0.214 0.000 1.120 213 V CB 0.683 32.636 31.823 0.217 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.188 120.834 115.700 -0.091 0.000 3.142 214 S HA 0.341 4.811 4.470 0.000 0.000 0.223 214 S C 0.101 174.794 174.600 0.155 0.000 0.939 214 S CA 0.129 58.408 58.200 0.133 0.000 0.826 214 S CB 0.502 63.794 63.200 0.152 0.000 0.823 214 S HN 0.885 nan 8.310 nan 0.000 0.612 215 W N -0.198 120.927 121.300 -0.292 0.000 2.871 215 W HA 0.632 5.292 4.660 0.000 0.000 0.416 215 W C -0.332 176.003 176.519 -0.308 0.000 1.108 215 W CA -0.356 56.828 57.345 -0.268 0.000 1.179 215 W CB 0.223 29.524 29.460 -0.266 0.000 1.479 215 W HN 0.639 nan 8.180 nan 0.000 0.598 216 G N 0.132 108.939 108.800 0.011 0.000 2.315 216 G HA2 0.405 4.365 3.960 0.000 0.000 0.294 216 G HA3 0.405 4.365 3.960 0.000 0.000 0.294 216 G C -1.976 173.061 174.900 0.228 0.000 1.300 216 G CA -0.050 44.949 45.100 -0.169 0.000 0.843 216 G HN 0.716 nan 8.290 nan 0.000 0.527 220 c N 0.924 119.563 118.600 0.066 0.000 3.359 220 c HA 0.796 5.367 4.570 0.000 0.000 0.194 220 c C -0.460 173.664 174.090 0.057 0.000 1.659 220 c CA -0.638 55.729 56.329 0.063 0.000 1.338 220 c CB -0.873 41.673 42.510 0.060 0.000 2.109 220 c HN 0.617 nan 8.230 nan 0.000 0.518 221 Q N 0.377 120.209 119.800 0.053 0.000 2.896 221 Q HA 0.119 4.459 4.340 0.000 0.000 0.241 221 Q C -1.097 174.924 176.000 0.034 0.000 0.999 221 Q CA -0.354 55.472 55.803 0.038 0.000 0.912 221 Q CB 0.878 29.637 28.738 0.036 0.000 2.012 221 Q HN 0.620 nan 8.270 nan 0.000 0.489 222 K N 1.855 122.269 120.400 0.023 0.000 2.448 222 K HA 0.053 4.373 4.320 0.000 0.000 0.278 222 K C 0.194 176.792 176.600 -0.004 0.000 1.009 222 K CA 0.465 56.763 56.287 0.018 0.000 0.995 222 K CB 0.259 32.766 32.500 0.012 0.000 0.917 222 K HN 0.607 nan 8.250 nan 0.000 0.481 223 N N 2.070 120.766 118.700 -0.006 0.000 2.713 223 N HA -0.164 4.576 4.740 0.000 0.000 0.251 223 N C -1.187 174.256 175.510 -0.113 0.000 1.117 223 N CA 1.029 54.050 53.050 -0.048 0.000 0.770 223 N CB -0.439 38.013 38.487 -0.059 0.000 1.137 223 N HN 0.562 nan 8.380 nan 0.000 0.566 224 K N 0.043 120.407 120.400 -0.059 0.000 2.842 224 K HA 0.290 4.610 4.320 0.000 0.000 0.176 224 K C -2.312 174.342 176.600 0.089 0.000 1.080 224 K CA -1.108 55.140 56.287 -0.066 0.000 0.954 224 K CB 1.931 34.423 32.500 -0.013 0.000 1.203 224 K HN 0.153 nan 8.250 nan 0.000 0.611 225 P HA 0.038 nan 4.420 nan 0.000 0.272 225 P C 0.430 177.777 177.300 0.078 0.000 1.240 225 P CA -0.127 63.048 63.100 0.125 0.000 0.791 225 P CB 0.867 32.636 31.700 0.115 0.000 0.978 226 G N -0.133 108.680 108.800 0.021 0.000 2.527 226 G HA2 0.415 4.376 3.960 0.000 0.000 0.248 226 G HA3 0.415 4.376 3.960 0.000 0.000 0.248 226 G C -0.571 173.987 174.900 -0.569 0.000 1.231 226 G CA -0.407 44.533 45.100 -0.267 0.000 0.838 226 G HN 0.352 nan 8.290 nan 0.000 0.570 227 V N 1.524 120.766 119.914 -1.120 0.000 2.513 227 V HA 0.510 4.630 4.120 0.000 0.000 0.299 227 V C -0.969 174.335 176.094 -1.316 0.000 1.035 227 V CA -0.607 60.974 62.300 -1.200 0.000 0.889 227 V CB 1.098 31.779 31.823 -1.903 0.000 0.988 227 V HN 0.644 nan 8.190 nan 0.000 0.440 228 Y N 0.483 120.354 120.300 -0.714 0.000 2.499 228 Y HA 0.489 5.039 4.550 0.000 0.000 0.347 228 Y C 0.688 176.269 175.900 -0.531 0.000 0.987 228 Y CA -0.912 56.785 58.100 -0.672 0.000 1.044 228 Y CB 1.880 39.723 38.460 -1.029 0.000 1.245 228 Y HN 0.522 nan 8.280 nan 0.000 0.461 229 T N 2.415 116.929 114.554 -0.066 0.000 2.834 229 T HA 0.071 4.421 4.350 0.000 0.000 0.298 229 T C 0.019 174.846 174.700 0.212 0.000 0.966 229 T CA -0.487 61.662 62.100 0.081 0.000 1.141 229 T CB 0.139 69.053 68.868 0.077 0.000 0.905 229 T HN 0.381 nan 8.240 nan 0.000 0.535 230 K N 3.979 124.591 120.400 0.353 0.000 2.171 230 K HA 0.195 4.515 4.320 0.000 0.000 0.274 230 K C 1.074 177.929 176.600 0.426 0.000 1.110 230 K CA -0.326 56.251 56.287 0.483 0.000 0.952 230 K CB -0.136 32.601 32.500 0.395 0.000 1.309 230 K HN 0.388 nan 8.250 nan 0.000 0.414 231 V N 3.322 123.471 119.914 0.392 0.000 2.469 231 V HA -0.360 3.760 4.120 0.000 0.000 0.251 231 V C 2.301 178.560 176.094 0.274 0.000 1.064 231 V CA 1.919 64.437 62.300 0.364 0.000 1.066 231 V CB -1.033 30.934 31.823 0.241 0.000 0.667 231 V HN 1.004 nan 8.190 nan 0.000 0.461 232 c N 0.339 119.036 118.600 0.162 0.000 2.409 232 c HA -0.081 4.489 4.570 0.000 0.000 0.284 232 c C 2.182 176.287 174.090 0.026 0.000 1.354 232 c CA 0.598 56.973 56.329 0.077 0.000 1.787 232 c CB -1.671 40.855 42.510 0.027 0.000 1.900 232 c HN 0.589 nan 8.230 nan 0.000 0.520 233 N N -0.090 118.582 118.700 -0.046 0.000 2.467 233 N HA 0.059 4.800 4.740 0.000 0.000 0.184 233 N C 0.580 175.845 175.510 -0.407 0.000 1.106 233 N CA 0.873 53.761 53.050 -0.270 0.000 0.892 233 N CB -0.294 37.914 38.487 -0.464 0.000 0.969 233 N HN 0.749 nan 8.380 nan 0.000 0.454 234 Y N -0.914 119.461 120.300 0.125 0.000 2.531 234 Y HA 0.247 4.798 4.550 0.000 0.000 0.249 234 Y C 1.842 177.887 175.900 0.242 0.000 1.168 234 Y CA -0.298 57.932 58.100 0.218 0.000 1.226 234 Y CB 0.171 38.778 38.460 0.245 0.000 1.177 234 Y HN -0.217 nan 8.280 nan 0.000 0.527 235 V N -0.754 119.300 119.914 0.233 0.000 2.287 235 V HA -0.313 3.808 4.120 0.000 0.000 0.248 235 V C 2.137 178.307 176.094 0.127 0.000 1.053 235 V CA 2.489 64.882 62.300 0.155 0.000 1.027 235 V CB -0.738 31.136 31.823 0.084 0.000 0.646 235 V HN 0.357 nan 8.190 nan 0.000 0.447 236 S N -1.570 114.206 115.700 0.127 0.000 2.382 236 S HA -0.244 4.227 4.470 0.000 0.000 0.228 236 S C 1.499 176.177 174.600 0.129 0.000 1.027 236 S CA 1.756 60.014 58.200 0.096 0.000 0.991 236 S CB -0.456 62.797 63.200 0.088 0.000 0.823 236 S HN 0.786 nan 8.310 nan 0.000 0.469 237 W N 2.285 123.626 121.300 0.067 0.000 2.381 237 W HA -0.008 4.652 4.660 0.000 0.000 0.301 237 W C 1.645 178.178 176.519 0.025 0.000 1.205 237 W CA 0.859 58.251 57.345 0.078 0.000 1.285 237 W CB -0.440 29.148 29.460 0.213 0.000 1.133 237 W HN 0.181 nan 8.180 nan 0.000 0.521 238 I N 0.846 121.427 120.570 0.019 0.000 2.142 238 I HA -0.353 3.817 4.170 0.000 0.000 0.240 238 I C 2.424 178.312 176.117 -0.382 0.000 1.078 238 I CA 1.760 62.900 61.300 -0.267 0.000 1.343 238 I CB -0.650 37.344 38.000 -0.010 0.000 1.046 238 I HN -0.068 nan 8.210 nan 0.000 0.405 239 K N 0.459 120.730 120.400 -0.216 0.000 2.057 239 K HA -0.207 4.113 4.320 0.000 0.000 0.207 239 K C 2.141 178.584 176.600 -0.261 0.000 1.049 239 K CA 1.383 57.536 56.287 -0.222 0.000 0.931 239 K CB -0.217 32.212 32.500 -0.117 0.000 0.714 239 K HN 0.438 nan 8.250 nan 0.000 0.440 240 Q N -0.043 119.615 119.800 -0.237 0.000 2.167 240 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 240 Q C 1.990 177.797 176.000 -0.321 0.000 0.970 240 Q CA 1.481 57.152 55.803 -0.219 0.000 0.855 240 Q CB -0.048 28.606 28.738 -0.140 0.000 0.911 240 Q HN 0.291 nan 8.270 nan 0.000 0.438 241 T N 1.203 115.437 114.554 -0.532 0.000 2.812 241 T HA -0.044 4.306 4.350 0.000 0.000 0.264 241 T C 1.876 176.243 174.700 -0.555 0.000 1.042 241 T CA 0.764 62.502 62.100 -0.604 0.000 1.140 241 T CB -0.080 68.173 68.868 -1.024 0.000 0.870 241 T HN 0.191 nan 8.240 nan 0.000 0.445 242 I N 1.375 121.512 120.570 -0.722 0.000 2.315 242 I HA -0.136 4.034 4.170 0.000 0.000 0.248 242 I C 2.851 178.719 176.117 -0.415 0.000 1.117 242 I CA 0.924 61.678 61.300 -0.910 0.000 1.404 242 I CB -0.403 36.960 38.000 -1.062 0.000 1.071 242 I HN 0.187 nan 8.210 nan 0.000 0.419 243 A N 0.442 123.085 122.820 -0.295 0.000 2.015 243 A HA -0.158 4.162 4.320 0.000 0.000 0.219 243 A C 2.259 179.787 177.584 -0.093 0.000 1.163 243 A CA 1.867 53.811 52.037 -0.154 0.000 0.646 243 A CB -0.489 18.432 19.000 -0.132 0.000 0.806 243 A HN 0.522 nan 8.150 nan 0.000 0.448 244 S N -1.200 114.434 115.700 -0.110 0.000 2.557 244 S HA 0.223 4.693 4.470 0.000 0.000 0.223 244 S C 0.416 175.016 174.600 -0.000 0.000 0.969 244 S CA -0.635 57.534 58.200 -0.052 0.000 0.927 244 S CB -0.056 63.105 63.200 -0.064 0.000 0.806 244 S HN 0.477 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.726 118.700 0.043 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.174 0.000 0.885 245 N CB 0.000 38.671 38.487 0.306 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667