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 2qu8_1_A DATA FIRST_RESID 22 DATA SEQUENCE LPSINPHKKT IILSGAPNVG KSSFMNIVSR ANVDVQSYXX XXXNLYVGHF DATA SEQUENCE DHKLNKYQII DTPGLLDRAF ENRNTIEMTT ITALAHINGV ILFIIDISEQ DATA SEQUENCE CGLTIKEQIN LFYSIKSVFX NKSIVIGFNK IDKCNXXSLS IDNKLLIKQI DATA SEQUENCE LDNVKNPIKF SSFSTLTGVG VEQAKITACE LLKNDQAESI LLDQEQLLNT DATA SEQUENCE KL 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.900 176.870 0.050 0.000 1.165 22 L CA 0.000 54.885 54.840 0.074 0.000 0.813 22 L CB 0.000 42.122 42.059 0.105 0.000 0.961 23 P HA 0.289 nan 4.420 nan 0.000 0.279 23 P C 0.057 177.338 177.300 -0.032 0.000 1.318 23 P CA 1.289 64.372 63.100 -0.027 0.000 0.819 23 P CB 0.815 32.434 31.700 -0.134 0.000 0.927 24 S N 3.072 118.766 115.700 -0.010 0.000 3.477 24 S HA -0.180 4.289 4.470 -0.001 0.000 0.371 24 S C 0.339 174.947 174.600 0.015 0.000 0.965 24 S CA 0.658 58.858 58.200 0.001 0.000 1.239 24 S CB -2.265 60.930 63.200 -0.008 0.000 0.918 24 S HN 0.508 nan 8.310 nan 0.000 0.498 25 I N 1.283 121.865 120.570 0.020 0.000 2.404 25 I HA 0.259 4.429 4.170 -0.001 0.000 0.293 25 I C 0.426 176.561 176.117 0.030 0.000 0.992 25 I CA -0.974 60.344 61.300 0.030 0.000 1.149 25 I CB 1.720 39.737 38.000 0.029 0.000 1.315 25 I HN 0.442 nan 8.210 nan 0.000 0.446 26 N N 8.653 127.381 118.700 0.046 0.000 2.405 26 N HA 0.149 4.889 4.740 -0.001 0.000 0.260 26 N C -1.697 173.812 175.510 -0.001 0.000 1.152 26 N CA -1.464 51.615 53.050 0.050 0.000 0.948 26 N CB 1.459 39.996 38.487 0.083 0.000 1.111 26 N HN 0.357 nan 8.380 nan 0.000 0.485 27 P HA -0.045 nan 4.420 nan 0.000 0.233 27 P C 0.421 177.561 177.300 -0.266 0.000 1.167 27 P CA 1.050 64.024 63.100 -0.210 0.000 0.770 27 P CB 0.265 31.771 31.700 -0.323 0.000 0.837 28 H N -1.057 118.022 119.070 0.016 0.000 2.582 28 H HA 0.185 4.740 4.556 -0.001 0.000 0.269 28 H C 1.024 176.341 175.328 -0.018 0.000 0.962 28 H CA 0.031 56.081 56.048 0.003 0.000 1.230 28 H CB 0.415 30.175 29.762 -0.003 0.000 1.445 28 H HN 0.181 nan 8.280 nan 0.000 0.528 29 K N 2.513 122.959 120.400 0.076 0.000 2.401 29 K HA 0.029 4.349 4.320 -0.001 0.000 0.278 29 K C -0.109 176.473 176.600 -0.030 0.000 1.018 29 K CA -0.245 56.042 56.287 0.000 0.000 0.981 29 K CB 0.695 33.197 32.500 0.004 0.000 0.933 29 K HN 0.050 nan 8.250 nan 0.000 0.477 30 K N 2.494 122.828 120.400 -0.109 0.000 2.491 30 K HA -0.017 4.302 4.320 -0.001 0.000 0.279 30 K C -0.528 176.093 176.600 0.034 0.000 1.026 30 K CA 0.718 56.956 56.287 -0.081 0.000 1.070 30 K CB 0.423 32.734 32.500 -0.316 0.000 0.887 30 K HN 0.500 nan 8.250 nan 0.000 0.481 31 T N 3.368 117.983 114.554 0.102 0.000 2.886 31 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 31 T C -0.071 174.699 174.700 0.117 0.000 1.012 31 T CA -0.718 61.442 62.100 0.100 0.000 0.982 31 T CB 1.024 69.921 68.868 0.049 0.000 1.018 31 T HN 0.333 nan 8.240 nan 0.000 0.451 32 I N 3.277 123.927 120.570 0.134 0.000 2.315 32 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 32 I C -0.247 175.888 176.117 0.030 0.000 1.006 32 I CA -0.591 60.757 61.300 0.079 0.000 1.265 32 I CB 0.823 38.892 38.000 0.115 0.000 1.387 32 I HN 0.476 nan 8.210 nan 0.000 0.475 33 I N 7.484 128.032 120.570 -0.037 0.000 2.297 33 I HA 0.246 4.416 4.170 -0.001 0.000 0.291 33 I C -0.124 175.946 176.117 -0.079 0.000 1.033 33 I CA -0.315 60.951 61.300 -0.056 0.000 1.253 33 I CB 0.639 38.554 38.000 -0.142 0.000 1.396 33 I HN 0.357 nan 8.210 nan 0.000 0.476 34 L N 5.859 127.062 121.223 -0.033 0.000 2.349 34 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 34 L C 0.392 177.250 176.870 -0.020 0.000 1.115 34 L CA 0.297 55.097 54.840 -0.066 0.000 0.820 34 L CB 1.260 43.283 42.059 -0.059 0.000 1.135 34 L HN 0.610 nan 8.230 nan 0.000 0.445 35 S N 1.372 117.033 115.700 -0.066 0.000 2.607 35 S HA 0.947 5.416 4.470 -0.001 0.000 0.273 35 S C -0.682 173.655 174.600 -0.439 0.000 1.148 35 S CA 0.114 58.298 58.200 -0.025 0.000 0.833 35 S CB 2.033 65.403 63.200 0.284 0.000 1.130 35 S HN 1.029 nan 8.310 nan 0.000 0.470 36 G N 0.788 109.264 108.800 -0.540 0.000 2.317 36 G HA2 0.534 4.494 3.960 -0.001 0.000 0.445 36 G HA3 0.534 4.494 3.960 -0.001 0.000 0.445 36 G C -0.344 174.359 174.900 -0.329 0.000 1.486 36 G CA -0.177 44.380 45.100 -0.905 0.000 0.991 36 G HN 1.346 nan 8.290 nan 0.000 0.660 37 A N 0.955 123.633 122.820 -0.236 0.000 2.475 37 A HA 0.671 4.990 4.320 -0.001 0.000 0.239 37 A C -1.803 175.737 177.584 -0.074 0.000 1.087 37 A CA -0.278 51.709 52.037 -0.084 0.000 0.779 37 A CB -0.442 18.535 19.000 -0.039 0.000 1.036 37 A HN 0.573 nan 8.150 nan 0.000 0.506 38 P HA 0.123 nan 4.420 nan 0.000 0.265 38 P C -0.140 177.141 177.300 -0.031 0.000 1.193 38 P CA 0.702 63.788 63.100 -0.022 0.000 0.765 38 P CB 0.044 31.743 31.700 -0.002 0.000 0.823 39 N N -0.655 118.027 118.700 -0.031 0.000 2.829 39 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 39 N C 0.464 175.952 175.510 -0.037 0.000 1.090 39 N CA 0.648 53.682 53.050 -0.028 0.000 0.781 39 N CB -1.870 36.606 38.487 -0.018 0.000 1.124 39 N HN 0.316 nan 8.380 nan 0.000 0.559 40 V N -3.895 115.984 119.914 -0.057 0.000 3.506 40 V HA 0.550 4.670 4.120 -0.001 0.000 0.263 40 V C 1.580 177.651 176.094 -0.038 0.000 1.203 40 V CA 1.212 63.468 62.300 -0.072 0.000 1.133 40 V CB 0.429 32.170 31.823 -0.137 0.000 0.802 40 V HN 0.619 nan 8.190 nan 0.000 0.459 41 G N 0.445 109.237 108.800 -0.014 0.000 2.145 41 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.145 41 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.145 41 G C 0.529 175.471 174.900 0.070 0.000 1.017 41 G CA 0.271 45.397 45.100 0.045 0.000 0.682 41 G HN 0.472 nan 8.290 nan 0.000 0.504 42 K N 0.889 121.290 120.400 0.002 0.000 2.001 42 K HA -0.060 4.260 4.320 -0.001 0.000 0.208 42 K C 2.911 179.525 176.600 0.023 0.000 1.048 42 K CA 1.904 58.188 56.287 -0.005 0.000 0.932 42 K CB -0.302 32.164 32.500 -0.056 0.000 0.715 42 K HN 0.572 nan 8.250 nan 0.000 0.437 43 S N 0.861 116.540 115.700 -0.035 0.000 2.382 43 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 43 S C 2.163 176.734 174.600 -0.048 0.000 1.027 43 S CA 1.526 59.671 58.200 -0.092 0.000 0.991 43 S CB -0.306 62.778 63.200 -0.193 0.000 0.823 43 S HN 0.087 nan 8.310 nan 0.000 0.469 44 S N 1.246 116.939 115.700 -0.011 0.000 2.359 44 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 44 S C 1.360 175.957 174.600 -0.005 0.000 1.035 44 S CA 1.402 59.598 58.200 -0.008 0.000 1.018 44 S CB -0.680 62.531 63.200 0.017 0.000 0.876 44 S HN 0.611 nan 8.310 nan 0.000 0.448 45 F N 1.951 121.847 119.950 -0.090 0.000 2.102 45 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 45 F C 2.400 178.102 175.800 -0.163 0.000 1.105 45 F CA 1.756 59.667 58.000 -0.149 0.000 1.239 45 F CB -0.297 38.610 39.000 -0.156 0.000 0.991 45 F HN 0.140 nan 8.300 nan 0.000 0.474 46 M N 0.482 120.180 119.600 0.164 0.000 2.065 46 M HA -0.317 4.162 4.480 -0.001 0.000 0.259 46 M C 1.729 178.007 176.300 -0.037 0.000 1.069 46 M CA 2.592 57.940 55.300 0.080 0.000 1.110 46 M CB -0.636 32.004 32.600 0.067 0.000 1.328 46 M HN 0.235 nan 8.290 nan 0.000 0.405 47 N N 0.274 118.939 118.700 -0.059 0.000 2.120 47 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 47 N C 1.678 177.117 175.510 -0.119 0.000 1.024 47 N CA 1.842 54.850 53.050 -0.070 0.000 0.852 47 N CB -0.250 38.198 38.487 -0.065 0.000 1.003 47 N HN 0.368 nan 8.380 nan 0.000 0.424 48 I N 0.410 120.861 120.570 -0.198 0.000 2.113 48 I HA -0.244 3.925 4.170 -0.001 0.000 0.238 48 I C 2.289 178.216 176.117 -0.316 0.000 1.070 48 I CA 1.087 62.229 61.300 -0.263 0.000 1.332 48 I CB -0.441 37.347 38.000 -0.352 0.000 1.044 48 I HN 0.116 nan 8.210 nan 0.000 0.402 49 V N -1.667 117.971 119.914 -0.461 0.000 2.667 49 V HA -0.100 4.019 4.120 -0.001 0.000 0.252 49 V C 2.097 177.981 176.094 -0.350 0.000 1.065 49 V CA 1.748 63.712 62.300 -0.559 0.000 1.083 49 V CB -0.768 30.528 31.823 -0.878 0.000 0.692 49 V HN 0.523 nan 8.190 nan 0.000 0.468 50 S N -0.780 114.839 115.700 -0.135 0.000 2.556 50 S HA 0.187 4.657 4.470 -0.001 0.000 0.216 50 S C 0.940 175.572 174.600 0.053 0.000 0.970 50 S CA -0.264 57.980 58.200 0.074 0.000 0.912 50 S CB -0.232 63.058 63.200 0.150 0.000 0.790 50 S HN 0.575 nan 8.310 nan 0.000 0.504 51 R N 0.801 121.287 120.500 -0.022 0.000 3.405 51 R HA -0.234 4.105 4.340 -0.001 0.000 0.258 51 R C 0.946 177.254 176.300 0.013 0.000 1.030 51 R CA 0.758 56.850 56.100 -0.013 0.000 0.691 51 R CB -3.046 27.257 30.300 0.005 0.000 1.093 51 R HN 1.468 nan 8.270 nan 0.000 0.448 52 A N -0.754 122.073 122.820 0.011 0.000 2.816 52 A HA -0.314 4.005 4.320 -0.001 0.000 0.270 52 A C 0.558 178.185 177.584 0.071 0.000 1.413 52 A CA 1.496 53.552 52.037 0.032 0.000 0.866 52 A CB -1.787 17.223 19.000 0.017 0.000 1.032 52 A HN 0.737 nan 8.150 nan 0.000 0.642 53 N N 0.002 118.762 118.700 0.101 0.000 2.671 53 N HA 0.358 5.098 4.740 -0.001 0.000 0.274 53 N C -0.692 174.946 175.510 0.213 0.000 1.188 53 N CA 0.162 53.301 53.050 0.148 0.000 1.065 53 N CB 0.067 38.655 38.487 0.168 0.000 1.415 53 N HN 0.226 nan 8.380 nan 0.000 0.511 54 V N 2.400 122.418 119.914 0.173 0.000 2.525 54 V HA 0.221 4.341 4.120 -0.001 0.000 0.299 54 V C -0.634 175.561 176.094 0.168 0.000 1.034 54 V CA -0.994 61.410 62.300 0.173 0.000 0.863 54 V CB 1.831 33.746 31.823 0.153 0.000 0.999 54 V HN 0.457 nan 8.190 nan 0.000 0.423 55 D N 3.356 123.858 120.400 0.169 0.000 2.249 55 D HA 0.361 5.001 4.640 -0.001 0.000 0.246 55 D C -0.344 175.975 176.300 0.032 0.000 1.114 55 D CA -0.056 54.008 54.000 0.107 0.000 0.854 55 D CB 2.394 43.272 40.800 0.131 0.000 1.132 55 D HN 0.251 nan 8.370 nan 0.000 0.461 56 V N 3.655 123.555 119.914 -0.023 0.000 2.385 56 V HA 0.177 4.297 4.120 -0.001 0.000 0.269 56 V C 0.281 176.246 176.094 -0.215 0.000 1.043 56 V CA -0.397 61.787 62.300 -0.194 0.000 0.906 56 V CB 0.835 32.581 31.823 -0.128 0.000 0.995 56 V HN 0.355 nan 8.190 nan 0.000 0.467 57 Q N 2.665 122.275 119.800 -0.316 0.000 2.345 57 Q HA 0.666 5.006 4.340 -0.001 0.000 0.268 57 Q C -0.391 175.375 176.000 -0.390 0.000 1.054 57 Q CA -0.543 55.096 55.803 -0.274 0.000 0.835 57 Q CB 2.528 31.132 28.738 -0.223 0.000 1.339 57 Q HN 0.868 nan 8.270 nan 0.000 0.447 58 S N 0.316 115.835 115.700 -0.301 0.000 2.578 58 S HA 0.597 5.066 4.470 -0.001 0.000 0.301 58 S C -0.838 173.590 174.600 -0.287 0.000 1.091 58 S CA -0.696 57.326 58.200 -0.296 0.000 1.032 58 S CB 0.693 63.816 63.200 -0.129 0.000 1.064 58 S HN 0.422 nan 8.310 nan 0.000 0.508 66 L N 2.337 123.215 121.223 -0.575 0.000 2.317 66 L HA 0.660 4.999 4.340 -0.001 0.000 0.281 66 L C -1.286 175.292 176.870 -0.487 0.000 1.024 66 L CA -0.489 54.122 54.840 -0.380 0.000 0.810 66 L CB 0.716 42.484 42.059 -0.484 0.000 1.240 66 L HN 0.508 nan 8.230 nan 0.000 0.427 67 Y N 3.663 123.952 120.300 -0.019 0.000 2.376 67 Y HA 0.575 5.125 4.550 -0.001 0.000 0.340 67 Y C -0.492 175.398 175.900 -0.017 0.000 0.965 67 Y CA -0.837 57.257 58.100 -0.010 0.000 1.078 67 Y CB 2.140 40.606 38.460 0.011 0.000 1.193 67 Y HN 0.200 nan 8.280 nan 0.000 0.452 68 V N 3.347 123.311 119.914 0.084 0.000 2.349 68 V HA 0.581 4.701 4.120 -0.001 0.000 0.284 68 V C 0.371 176.385 176.094 -0.134 0.000 1.014 68 V CA -0.850 61.424 62.300 -0.043 0.000 0.826 68 V CB 1.121 32.892 31.823 -0.086 0.000 1.009 68 V HN 0.960 nan 8.190 nan 0.000 0.431 69 G N 3.018 111.758 108.800 -0.100 0.000 2.476 69 G HA2 0.578 4.538 3.960 -0.001 0.000 0.286 69 G HA3 0.578 4.538 3.960 -0.001 0.000 0.286 69 G C -0.639 174.110 174.900 -0.252 0.000 1.177 69 G CA -0.293 44.775 45.100 -0.053 0.000 0.870 69 G HN 0.690 nan 8.290 nan 0.000 0.528 70 H N -0.075 119.107 119.070 0.186 0.000 2.637 70 H HA 0.523 5.078 4.556 -0.001 0.000 0.363 70 H C -0.955 174.534 175.328 0.268 0.000 1.131 70 H CA -0.266 55.870 56.048 0.146 0.000 1.183 70 H CB 2.165 31.971 29.762 0.073 0.000 1.637 70 H HN 0.583 nan 8.280 nan 0.000 0.531 71 F N -0.630 119.448 119.950 0.214 0.000 2.693 71 F HA 0.427 4.954 4.527 -0.000 0.000 0.309 71 F C -1.495 174.447 175.800 0.237 0.000 1.129 71 F CA -1.115 56.986 58.000 0.169 0.000 0.948 71 F CB 1.351 40.404 39.000 0.088 0.000 1.315 71 F HN 0.133 nan 8.300 nan 0.000 0.447 72 D N 0.586 121.196 120.400 0.350 0.000 2.185 72 D HA 0.334 4.974 4.640 -0.001 0.000 0.247 72 D C -1.454 175.143 176.300 0.495 0.000 1.027 72 D CA -0.028 54.158 54.000 0.309 0.000 0.861 72 D CB 1.623 42.532 40.800 0.182 0.000 1.202 72 D HN 0.757 nan 8.370 nan 0.000 0.453 73 H N 1.660 120.961 119.070 0.386 0.000 2.934 73 H HA 0.154 4.709 4.556 -0.001 0.000 0.340 73 H C -0.677 174.804 175.328 0.254 0.000 1.008 73 H CA -0.633 55.592 56.048 0.296 0.000 1.317 73 H CB 0.585 30.487 29.762 0.234 0.000 1.670 73 H HN 0.094 nan 8.280 nan 0.000 0.516 74 K N 6.258 126.510 120.400 -0.246 0.000 3.419 74 K HA -0.188 4.132 4.320 -0.001 0.000 0.272 74 K C 0.302 176.888 176.600 -0.023 0.000 0.973 74 K CA 0.987 57.163 56.287 -0.185 0.000 0.749 74 K CB -1.688 30.651 32.500 -0.269 0.000 1.403 74 K HN 0.991 nan 8.250 nan 0.000 0.456 75 L N -3.202 118.027 121.223 0.009 0.000 5.051 75 L HA -0.310 4.029 4.340 -0.001 0.000 0.432 75 L C 0.324 177.202 176.870 0.013 0.000 1.055 75 L CA 1.137 55.985 54.840 0.014 0.000 1.095 75 L CB -1.159 40.898 42.059 -0.003 0.000 1.957 75 L HN 0.462 nan 8.230 nan 0.000 0.727 76 N N 1.038 119.765 118.700 0.044 0.000 2.417 76 N HA 0.426 5.165 4.740 -0.001 0.000 0.300 76 N C -0.303 175.154 175.510 -0.088 0.000 1.102 76 N CA -0.622 52.396 53.050 -0.053 0.000 0.886 76 N CB 1.665 40.093 38.487 -0.098 0.000 1.203 76 N HN 0.101 nan 8.380 nan 0.000 0.496 77 K N 1.870 122.129 120.400 -0.235 0.000 2.183 77 K HA 0.348 4.668 4.320 -0.001 0.000 0.274 77 K C -1.046 175.278 176.600 -0.460 0.000 1.009 77 K CA -0.263 55.900 56.287 -0.207 0.000 0.888 77 K CB 0.908 33.339 32.500 -0.115 0.000 1.078 77 K HN 0.446 nan 8.250 nan 0.000 0.459 78 Y N 0.898 120.966 120.300 -0.388 0.000 2.524 78 Y HA 0.182 4.731 4.550 -0.001 0.000 0.344 78 Y C 0.091 175.707 175.900 -0.473 0.000 1.012 78 Y CA -0.890 56.867 58.100 -0.572 0.000 1.068 78 Y CB 2.113 39.840 38.460 -1.221 0.000 1.249 78 Y HN 0.485 nan 8.280 nan 0.000 0.468 79 Q N 2.437 122.169 119.800 -0.114 0.000 2.351 79 Q HA 0.752 5.091 4.340 -0.001 0.000 0.273 79 Q C -1.650 174.372 176.000 0.036 0.000 1.077 79 Q CA -1.065 54.678 55.803 -0.100 0.000 0.843 79 Q CB 3.281 31.953 28.738 -0.110 0.000 1.367 79 Q HN 0.803 nan 8.270 nan 0.000 0.449 80 I N 2.020 122.636 120.570 0.077 0.000 2.478 80 I HA 0.468 4.638 4.170 -0.001 0.000 0.287 80 I C -1.693 174.472 176.117 0.080 0.000 1.042 80 I CA -1.120 60.275 61.300 0.158 0.000 1.067 80 I CB 1.300 39.491 38.000 0.319 0.000 1.233 80 I HN 0.715 nan 8.210 nan 0.000 0.431 81 I N 6.442 127.056 120.570 0.073 0.000 2.404 81 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 81 I C -1.053 175.126 176.117 0.103 0.000 0.992 81 I CA -0.464 60.885 61.300 0.081 0.000 1.149 81 I CB 1.762 39.806 38.000 0.073 0.000 1.315 81 I HN 0.497 nan 8.210 nan 0.000 0.446 82 D N 3.933 124.423 120.400 0.150 0.000 2.502 82 D HA 0.374 5.013 4.640 -0.001 0.000 0.249 82 D C -0.600 175.849 176.300 0.247 0.000 1.092 82 D CA -0.337 53.759 54.000 0.160 0.000 0.839 82 D CB 1.580 42.446 40.800 0.110 0.000 1.264 82 D HN 0.545 nan 8.370 nan 0.000 0.511 83 T N 1.681 116.369 114.554 0.223 0.000 3.390 83 T HA 0.469 4.818 4.350 -0.001 0.000 0.351 83 T C -2.597 172.246 174.700 0.239 0.000 1.759 83 T CA -1.784 60.482 62.100 0.276 0.000 1.561 83 T CB 0.849 69.889 68.868 0.287 0.000 1.011 83 T HN 0.138 nan 8.240 nan 0.000 0.689 84 P HA 0.328 nan 4.420 nan 0.000 0.268 84 P C 1.202 178.603 177.300 0.168 0.000 1.204 84 P CA 0.912 64.115 63.100 0.172 0.000 0.768 84 P CB 0.692 32.492 31.700 0.167 0.000 0.842 85 G N 1.961 110.834 108.800 0.121 0.000 2.258 85 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.233 85 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.233 85 G C 0.621 175.578 174.900 0.095 0.000 1.006 85 G CA 0.284 45.442 45.100 0.097 0.000 0.620 85 G HN 0.478 nan 8.290 nan 0.000 0.511 86 L N -0.635 120.666 121.223 0.129 0.000 2.435 86 L HA 0.461 4.801 4.340 -0.001 0.000 0.195 86 L C 2.005 179.040 176.870 0.275 0.000 1.072 86 L CA 0.477 55.415 54.840 0.164 0.000 0.833 86 L CB -0.068 42.062 42.059 0.118 0.000 1.081 86 L HN 0.133 nan 8.230 nan 0.000 0.485 87 L N 0.842 122.218 121.223 0.254 0.000 2.848 87 L HA 0.102 4.442 4.340 -0.001 0.000 0.240 87 L C 0.205 177.179 176.870 0.174 0.000 1.232 87 L CA -0.104 54.914 54.840 0.297 0.000 1.031 87 L CB -0.146 42.126 42.059 0.355 0.000 1.338 87 L HN 0.325 nan 8.230 nan 0.000 0.509 88 D N -0.527 119.939 120.400 0.110 0.000 2.500 88 D HA 0.062 4.702 4.640 -0.001 0.000 0.217 88 D C 0.527 176.845 176.300 0.030 0.000 1.159 88 D CA -0.236 53.792 54.000 0.047 0.000 0.828 88 D CB 0.578 41.396 40.800 0.031 0.000 1.039 88 D HN 0.276 nan 8.370 nan 0.000 0.512 89 R N -0.909 119.598 120.500 0.012 0.000 2.734 89 R HA 0.755 5.095 4.340 -0.001 0.000 0.271 89 R C -0.966 175.242 176.300 -0.153 0.000 1.021 89 R CA -1.055 55.028 56.100 -0.029 0.000 0.893 89 R CB 0.813 31.119 30.300 0.011 0.000 1.244 89 R HN -0.097 nan 8.270 nan 0.000 0.464 90 A N 0.875 123.601 122.820 -0.156 0.000 2.466 90 A HA 0.313 4.633 4.320 -0.001 0.000 0.238 90 A C -0.057 177.445 177.584 -0.137 0.000 1.074 90 A CA -0.269 51.612 52.037 -0.260 0.000 0.774 90 A CB -0.282 18.645 19.000 -0.121 0.000 1.015 90 A HN 0.587 nan 8.150 nan 0.000 0.498 91 F N -0.259 119.686 119.950 -0.008 0.000 2.743 91 F HA 0.069 4.595 4.527 -0.001 0.000 0.297 91 F C 1.963 177.750 175.800 -0.021 0.000 1.131 91 F CA 0.595 58.581 58.000 -0.023 0.000 1.426 91 F CB -0.663 38.309 39.000 -0.048 0.000 1.116 91 F HN 0.786 nan 8.300 nan 0.000 0.583 92 E N 0.307 120.588 120.200 0.135 0.000 2.171 92 E HA -0.231 4.119 4.350 -0.001 0.000 0.197 92 E C 1.319 177.955 176.600 0.061 0.000 0.997 92 E CA 1.331 57.776 56.400 0.077 0.000 0.810 92 E CB -0.147 29.577 29.700 0.041 0.000 0.738 92 E HN 0.339 nan 8.360 nan 0.000 0.467 93 N N 0.160 118.899 118.700 0.065 0.000 2.353 93 N HA 0.000 4.740 4.740 -0.001 0.000 0.185 93 N C 0.007 175.542 175.510 0.042 0.000 1.098 93 N CA 0.227 53.304 53.050 0.044 0.000 0.872 93 N CB 0.316 38.826 38.487 0.037 0.000 0.970 93 N HN -0.040 nan 8.380 nan 0.000 0.467 94 R N 2.332 122.870 120.500 0.063 0.000 2.623 94 R HA 0.048 4.388 4.340 -0.001 0.000 0.271 94 R C 0.617 176.918 176.300 0.000 0.000 1.043 94 R CA -0.156 55.963 56.100 0.032 0.000 1.083 94 R CB -0.190 30.129 30.300 0.033 0.000 0.974 94 R HN 0.372 nan 8.270 nan 0.000 0.436 95 N N -0.524 118.166 118.700 -0.017 0.000 2.405 95 N HA 0.117 4.857 4.740 -0.001 0.000 0.269 95 N C 0.552 176.036 175.510 -0.042 0.000 1.249 95 N CA -0.439 52.596 53.050 -0.025 0.000 0.974 95 N CB -0.054 38.420 38.487 -0.023 0.000 1.204 95 N HN 0.305 nan 8.380 nan 0.000 0.565 96 T N -0.009 114.521 114.554 -0.040 0.000 2.622 96 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 96 T C 1.693 176.357 174.700 -0.059 0.000 1.047 96 T CA 1.254 63.325 62.100 -0.048 0.000 1.159 96 T CB -0.310 68.535 68.868 -0.037 0.000 0.863 96 T HN 0.399 nan 8.240 nan 0.000 0.422 97 I N 1.686 122.225 120.570 -0.052 0.000 2.194 97 I HA -0.159 4.011 4.170 -0.001 0.000 0.246 97 I C 2.448 178.513 176.117 -0.087 0.000 1.093 97 I CA 1.412 62.678 61.300 -0.057 0.000 1.355 97 I CB -1.371 36.602 38.000 -0.045 0.000 1.046 97 I HN 0.412 nan 8.210 nan 0.000 0.413 98 E N -0.134 120.006 120.200 -0.100 0.000 2.051 98 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 98 E C 2.249 178.764 176.600 -0.142 0.000 0.991 98 E CA 1.149 57.469 56.400 -0.134 0.000 0.799 98 E CB -0.114 29.524 29.700 -0.103 0.000 0.748 98 E HN 0.247 nan 8.360 nan 0.000 0.449 99 M N 0.506 120.023 119.600 -0.138 0.000 2.149 99 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 99 M C 2.624 178.825 176.300 -0.164 0.000 1.064 99 M CA 1.918 57.103 55.300 -0.192 0.000 1.102 99 M CB -1.414 31.087 32.600 -0.165 0.000 1.369 99 M HN 0.245 nan 8.290 nan 0.000 0.408 100 T N -3.014 111.475 114.554 -0.109 0.000 2.821 100 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 100 T C 1.774 176.439 174.700 -0.057 0.000 1.046 100 T CA 1.956 64.009 62.100 -0.078 0.000 1.139 100 T CB -0.820 68.014 68.868 -0.057 0.000 0.871 100 T HN 0.315 nan 8.240 nan 0.000 0.454 101 T N 2.239 116.755 114.554 -0.063 0.000 2.708 101 T HA 0.078 4.427 4.350 -0.001 0.000 0.266 101 T C 1.944 176.636 174.700 -0.013 0.000 1.037 101 T CA 1.468 63.553 62.100 -0.025 0.000 1.146 101 T CB -0.489 68.327 68.868 -0.087 0.000 0.865 101 T HN 0.380 nan 8.240 nan 0.000 0.435 102 I N 1.298 121.816 120.570 -0.087 0.000 2.163 102 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 102 I C 2.752 178.813 176.117 -0.093 0.000 1.085 102 I CA 1.280 62.512 61.300 -0.114 0.000 1.347 102 I CB -0.702 37.082 38.000 -0.359 0.000 1.044 102 I HN 0.262 nan 8.210 nan 0.000 0.408 103 T N 0.681 115.165 114.554 -0.117 0.000 2.746 103 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 103 T C 2.049 176.844 174.700 0.159 0.000 1.039 103 T CA 1.346 63.439 62.100 -0.012 0.000 1.142 103 T CB -0.384 68.465 68.868 -0.031 0.000 0.866 103 T HN 0.481 nan 8.240 nan 0.000 0.444 104 A N 1.154 124.022 122.820 0.080 0.000 1.940 104 A HA -0.004 4.316 4.320 -0.001 0.000 0.219 104 A C 2.304 179.977 177.584 0.147 0.000 1.176 104 A CA 1.219 53.312 52.037 0.093 0.000 0.631 104 A CB -0.878 18.148 19.000 0.043 0.000 0.814 104 A HN 0.467 nan 8.150 nan 0.000 0.446 105 L N -0.898 120.416 121.223 0.151 0.000 2.093 105 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 105 L C 2.948 179.965 176.870 0.246 0.000 1.085 105 L CA 0.965 55.917 54.840 0.187 0.000 0.755 105 L CB -0.335 41.855 42.059 0.219 0.000 0.904 105 L HN 0.429 nan 8.230 nan 0.000 0.435 106 A N -1.342 121.647 122.820 0.282 0.000 2.172 106 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 106 A C 1.497 179.107 177.584 0.042 0.000 1.154 106 A CA 1.224 53.440 52.037 0.297 0.000 0.701 106 A CB -0.728 18.306 19.000 0.057 0.000 0.789 106 A HN 0.506 nan 8.150 nan 0.000 0.465 107 H N -0.998 118.130 119.070 0.096 0.000 2.549 107 H HA 0.306 4.861 4.556 -0.001 0.000 0.279 107 H C 0.405 175.747 175.328 0.023 0.000 1.018 107 H CA -0.445 55.632 56.048 0.049 0.000 1.175 107 H CB 0.249 30.020 29.762 0.016 0.000 1.485 107 H HN 0.298 nan 8.280 nan 0.000 0.543 108 I N 0.751 121.387 120.570 0.109 0.000 2.945 108 I HA -0.068 4.102 4.170 -0.001 0.000 0.292 108 I C 0.978 177.114 176.117 0.031 0.000 1.093 108 I CA -0.291 61.036 61.300 0.044 0.000 1.336 108 I CB 0.411 38.438 38.000 0.044 0.000 1.435 108 I HN 0.229 nan 8.210 nan 0.000 0.593 109 N N 2.797 121.504 118.700 0.012 0.000 2.892 109 N HA 0.195 4.935 4.740 -0.001 0.000 0.300 109 N C -0.346 175.184 175.510 0.033 0.000 1.211 109 N CA 0.059 53.124 53.050 0.026 0.000 1.158 109 N CB -0.424 38.080 38.487 0.028 0.000 1.455 109 N HN 0.780 nan 8.380 nan 0.000 0.524 110 G N -0.383 108.435 108.800 0.030 0.000 2.642 110 G HA2 0.555 4.514 3.960 -0.001 0.000 0.293 110 G HA3 0.555 4.514 3.960 -0.001 0.000 0.293 110 G C -1.517 173.384 174.900 0.003 0.000 1.341 110 G CA -0.542 44.572 45.100 0.023 0.000 0.916 110 G HN 0.258 nan 8.290 nan 0.000 0.474 111 V N 1.324 121.238 119.914 -0.000 0.000 2.581 111 V HA 0.605 4.724 4.120 -0.001 0.000 0.303 111 V C -0.523 175.517 176.094 -0.091 0.000 1.041 111 V CA -1.078 61.206 62.300 -0.026 0.000 0.907 111 V CB 1.448 33.279 31.823 0.012 0.000 0.994 111 V HN 0.553 nan 8.190 nan 0.000 0.442 112 I N 6.635 127.122 120.570 -0.139 0.000 2.395 112 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 112 I C -0.215 175.846 176.117 -0.093 0.000 1.023 112 I CA -0.396 60.786 61.300 -0.198 0.000 1.350 112 I CB 1.075 38.907 38.000 -0.280 0.000 1.409 112 I HN 0.465 nan 8.210 nan 0.000 0.507 113 L N 8.107 129.262 121.223 -0.113 0.000 2.301 113 L HA 0.430 4.770 4.340 -0.001 0.000 0.278 113 L C -1.082 175.736 176.870 -0.087 0.000 1.022 113 L CA -0.250 54.509 54.840 -0.135 0.000 0.854 113 L CB 0.607 42.490 42.059 -0.294 0.000 1.226 113 L HN 0.354 nan 8.230 nan 0.000 0.429 114 F N 6.035 125.898 119.950 -0.145 0.000 2.371 114 F HA 0.549 5.076 4.527 -0.000 0.000 0.363 114 F C -0.170 175.503 175.800 -0.212 0.000 1.122 114 F CA -0.460 57.472 58.000 -0.114 0.000 1.129 114 F CB 0.561 39.555 39.000 -0.010 0.000 1.173 114 F HN 0.339 nan 8.300 nan 0.000 0.489 115 I N 7.737 127.969 120.570 -0.563 0.000 2.331 115 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 115 I C -0.392 175.445 176.117 -0.466 0.000 0.998 115 I CA -0.532 60.520 61.300 -0.414 0.000 1.267 115 I CB 1.329 39.172 38.000 -0.261 0.000 1.386 115 I HN 0.440 nan 8.210 nan 0.000 0.476 116 I N 5.173 125.556 120.570 -0.310 0.000 2.339 116 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 116 I C -0.184 175.858 176.117 -0.126 0.000 0.994 116 I CA -0.529 60.679 61.300 -0.152 0.000 1.191 116 I CB 1.493 39.479 38.000 -0.023 0.000 1.343 116 I HN 0.502 nan 8.210 nan 0.000 0.458 117 D N 7.291 127.633 120.400 -0.096 0.000 2.383 117 D HA 0.104 4.743 4.640 -0.001 0.000 0.245 117 D C 1.100 177.377 176.300 -0.039 0.000 1.263 117 D CA -0.235 53.720 54.000 -0.074 0.000 0.936 117 D CB 0.625 41.388 40.800 -0.063 0.000 1.053 117 D HN 0.530 nan 8.370 nan 0.000 0.507 118 I N 1.027 121.577 120.570 -0.034 0.000 3.176 118 I HA -0.062 4.108 4.170 -0.001 0.000 0.275 118 I C 1.576 177.663 176.117 -0.050 0.000 1.298 118 I CA 0.454 61.732 61.300 -0.037 0.000 1.445 118 I CB -0.246 37.714 38.000 -0.067 0.000 1.075 118 I HN 0.222 nan 8.210 nan 0.000 0.482 119 S N 0.682 116.354 115.700 -0.047 0.000 2.496 119 S HA -0.027 4.443 4.470 -0.001 0.000 0.224 119 S C 1.041 175.623 174.600 -0.031 0.000 0.996 119 S CA 0.627 58.803 58.200 -0.039 0.000 0.927 119 S CB -0.475 62.704 63.200 -0.036 0.000 0.774 119 S HN 0.683 nan 8.310 nan 0.000 0.524 120 E N -0.168 120.015 120.200 -0.028 0.000 3.673 120 E HA -0.295 4.055 4.350 -0.001 0.000 0.309 120 E C 0.966 177.555 176.600 -0.018 0.000 0.819 120 E CA 0.996 57.384 56.400 -0.021 0.000 1.111 120 E CB -1.814 27.875 29.700 -0.017 0.000 1.561 120 E HN 0.713 nan 8.360 nan 0.000 0.450 121 Q N -0.473 119.315 119.800 -0.020 0.000 2.297 121 Q HA -0.194 4.145 4.340 -0.001 0.000 0.208 121 Q C 2.499 178.489 176.000 -0.015 0.000 0.981 121 Q CA 1.596 57.389 55.803 -0.017 0.000 0.876 121 Q CB -0.281 28.447 28.738 -0.017 0.000 0.921 121 Q HN 0.794 nan 8.270 nan 0.000 0.446 122 C N -1.742 117.547 119.300 -0.019 0.000 2.422 122 C HA 0.197 4.656 4.460 -0.001 0.000 0.286 122 C C 1.728 176.710 174.990 -0.013 0.000 1.412 122 C CA 0.283 59.289 59.018 -0.019 0.000 1.786 122 C CB -1.045 26.677 27.740 -0.030 0.000 1.835 122 C HN 0.653 nan 8.230 nan 0.000 0.533 123 G N -0.076 108.719 108.800 -0.010 0.000 2.184 123 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.206 123 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.206 123 G C -0.276 174.624 174.900 -0.002 0.000 0.995 123 G CA 0.167 45.264 45.100 -0.005 0.000 0.651 123 G HN 0.608 nan 8.290 nan 0.000 0.511 124 L N 1.615 122.837 121.223 -0.002 0.000 2.370 124 L HA 0.658 4.998 4.340 -0.001 0.000 0.266 124 L C 1.106 177.979 176.870 0.005 0.000 1.002 124 L CA -0.635 54.208 54.840 0.005 0.000 0.818 124 L CB 2.080 44.147 42.059 0.012 0.000 1.325 124 L HN 0.306 nan 8.230 nan 0.000 0.418 125 T N -1.999 112.560 114.554 0.009 0.000 2.813 125 T HA 0.267 4.617 4.350 -0.001 0.000 0.297 125 T C 1.346 176.054 174.700 0.014 0.000 1.036 125 T CA -0.415 61.689 62.100 0.006 0.000 1.044 125 T CB 0.905 69.777 68.868 0.007 0.000 0.993 125 T HN 0.441 nan 8.240 nan 0.000 0.535 126 I N 0.605 121.179 120.570 0.007 0.000 2.194 126 I HA -0.178 3.992 4.170 -0.001 0.000 0.246 126 I C 2.818 178.952 176.117 0.028 0.000 1.093 126 I CA 1.779 63.088 61.300 0.015 0.000 1.355 126 I CB -0.389 37.607 38.000 -0.006 0.000 1.046 126 I HN 0.812 nan 8.210 nan 0.000 0.413 127 K N 1.088 121.504 120.400 0.026 0.000 2.057 127 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 127 K C 1.927 178.558 176.600 0.052 0.000 1.049 127 K CA 1.576 57.888 56.287 0.041 0.000 0.931 127 K CB -0.011 32.512 32.500 0.039 0.000 0.714 127 K HN 0.347 nan 8.250 nan 0.000 0.440 128 E N 0.262 120.489 120.200 0.044 0.000 2.106 128 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 128 E C 2.170 178.810 176.600 0.067 0.000 0.984 128 E CA 1.146 57.575 56.400 0.049 0.000 0.806 128 E CB 0.091 29.812 29.700 0.035 0.000 0.750 128 E HN 0.425 nan 8.360 nan 0.000 0.458 129 Q N 0.221 120.066 119.800 0.076 0.000 2.123 129 Q HA -0.080 4.260 4.340 -0.001 0.000 0.199 129 Q C 2.217 178.314 176.000 0.162 0.000 0.966 129 Q CA 0.831 56.718 55.803 0.141 0.000 0.845 129 Q CB 0.055 28.865 28.738 0.119 0.000 0.907 129 Q HN 0.334 nan 8.270 nan 0.000 0.439 130 I N 1.057 121.657 120.570 0.050 0.000 2.252 130 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 130 I C 1.615 177.653 176.117 -0.131 0.000 1.102 130 I CA 0.694 61.935 61.300 -0.099 0.000 1.385 130 I CB -0.278 37.665 38.000 -0.095 0.000 1.064 130 I HN 0.203 nan 8.210 nan 0.000 0.414 131 N N 0.985 119.711 118.700 0.044 0.000 2.094 131 N HA -0.228 4.511 4.740 -0.001 0.000 0.191 131 N C 1.727 177.268 175.510 0.051 0.000 1.023 131 N CA 1.270 54.390 53.050 0.116 0.000 0.857 131 N CB -0.588 37.960 38.487 0.101 0.000 1.013 131 N HN 0.213 nan 8.380 nan 0.000 0.426 132 L N 0.059 121.312 121.223 0.049 0.000 2.012 132 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 132 L C 2.020 178.855 176.870 -0.058 0.000 1.073 132 L CA 1.463 56.332 54.840 0.049 0.000 0.748 132 L CB -1.002 41.168 42.059 0.185 0.000 0.891 132 L HN 0.130 nan 8.230 nan 0.000 0.431 133 F N -0.658 119.049 119.950 -0.405 0.000 2.095 133 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 133 F C 2.115 177.641 175.800 -0.455 0.000 1.104 133 F CA 1.823 59.275 58.000 -0.912 0.000 1.232 133 F CB -0.685 37.509 39.000 -1.342 0.000 0.987 133 F HN 0.178 nan 8.300 nan 0.000 0.475 134 Y N -0.108 119.977 120.300 -0.358 0.000 2.224 134 Y HA -0.163 4.387 4.550 -0.001 0.000 0.289 134 Y C 3.077 178.792 175.900 -0.309 0.000 1.146 134 Y CA 1.324 59.208 58.100 -0.361 0.000 1.182 134 Y CB -1.562 36.823 38.460 -0.124 0.000 0.983 134 Y HN 0.229 nan 8.280 nan 0.000 0.524 135 S N 0.174 115.821 115.700 -0.088 0.000 2.419 135 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 135 S C 1.610 176.075 174.600 -0.225 0.000 1.016 135 S CA 1.486 59.613 58.200 -0.123 0.000 0.974 135 S CB -0.628 62.500 63.200 -0.121 0.000 0.786 135 S HN 0.577 nan 8.310 nan 0.000 0.492 136 I N -2.257 118.125 120.570 -0.314 0.000 4.240 136 I HA 0.426 4.595 4.170 -0.001 0.000 0.331 136 I C 1.541 177.587 176.117 -0.119 0.000 1.381 136 I CA -0.231 60.877 61.300 -0.320 0.000 1.136 136 I CB 0.134 37.761 38.000 -0.622 0.000 1.137 136 I HN 0.026 nan 8.210 nan 0.000 0.411 137 K N 2.194 122.420 120.400 -0.290 0.000 2.432 137 K HA 0.064 4.383 4.320 -0.001 0.000 0.196 137 K C 1.402 177.943 176.600 -0.098 0.000 1.038 137 K CA 1.510 57.657 56.287 -0.232 0.000 0.986 137 K CB -0.215 31.774 32.500 -0.852 0.000 0.782 137 K HN 0.511 nan 8.250 nan 0.000 0.485 138 S N 0.714 116.347 115.700 -0.112 0.000 2.423 138 S HA -0.084 4.386 4.470 -0.001 0.000 0.231 138 S C 2.003 176.541 174.600 -0.103 0.000 1.014 138 S CA 0.792 58.949 58.200 -0.072 0.000 0.965 138 S CB -0.469 62.703 63.200 -0.047 0.000 0.785 138 S HN 0.130 nan 8.310 nan 0.000 0.495 139 V N 0.665 120.459 119.914 -0.200 0.000 2.626 139 V HA 0.127 4.246 4.120 -0.001 0.000 0.252 139 V C 0.473 176.310 176.094 -0.428 0.000 1.067 139 V CA 1.066 63.133 62.300 -0.388 0.000 1.081 139 V CB -0.523 30.943 31.823 -0.596 0.000 0.686 139 V HN 0.444 nan 8.190 nan 0.000 0.468 143 K N 0.018 120.462 120.400 0.074 0.000 2.168 143 K HA 0.577 4.897 4.320 -0.001 0.000 0.239 143 K C 0.061 176.691 176.600 0.050 0.000 0.999 143 K CA -0.763 55.555 56.287 0.052 0.000 0.900 143 K CB 1.029 33.553 32.500 0.039 0.000 1.111 143 K HN 0.159 nan 8.250 nan 0.000 0.452 144 S N 0.597 116.317 115.700 0.033 0.000 2.579 144 S HA 0.259 4.729 4.470 -0.001 0.000 0.275 144 S C -0.040 174.575 174.600 0.024 0.000 1.345 144 S CA -0.206 58.011 58.200 0.029 0.000 1.031 144 S CB 0.099 63.313 63.200 0.023 0.000 0.892 144 S HN 0.289 nan 8.310 nan 0.000 0.529 145 I N 2.074 122.665 120.570 0.036 0.000 2.569 145 I HA 0.354 4.523 4.170 -0.001 0.000 0.290 145 I C -1.004 175.122 176.117 0.015 0.000 1.088 145 I CA -0.791 60.536 61.300 0.046 0.000 1.047 145 I CB 2.087 40.176 38.000 0.148 0.000 1.237 145 I HN 0.220 nan 8.210 nan 0.000 0.421 146 V N 6.135 126.047 119.914 -0.003 0.000 2.427 146 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 146 V C 0.107 176.181 176.094 -0.034 0.000 1.034 146 V CA -0.637 61.657 62.300 -0.010 0.000 0.893 146 V CB 1.812 33.624 31.823 -0.019 0.000 0.982 146 V HN 0.389 nan 8.190 nan 0.000 0.452 147 I N 4.381 124.930 120.570 -0.034 0.000 2.312 147 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 147 I C 0.918 176.778 176.117 -0.429 0.000 1.031 147 I CA 0.287 61.437 61.300 -0.249 0.000 1.293 147 I CB 0.995 38.800 38.000 -0.326 0.000 1.403 147 I HN 0.710 nan 8.210 nan 0.000 0.484 148 G N 6.614 115.170 108.800 -0.408 0.000 2.319 148 G HA2 0.516 4.475 3.960 -0.001 0.000 0.308 148 G HA3 0.516 4.475 3.960 -0.001 0.000 0.308 148 G C -0.835 173.596 174.900 -0.782 0.000 1.117 148 G CA -0.350 44.541 45.100 -0.349 0.000 0.903 148 G HN 0.386 nan 8.290 nan 0.000 0.436 149 F N 2.561 122.234 119.950 -0.461 0.000 2.350 149 F HA 0.288 4.815 4.527 -0.001 0.000 0.365 149 F C 0.658 176.010 175.800 -0.747 0.000 1.122 149 F CA -0.970 56.741 58.000 -0.483 0.000 1.139 149 F CB 1.064 39.855 39.000 -0.348 0.000 1.220 149 F HN 0.333 nan 8.300 nan 0.000 0.499 150 N N 2.304 120.686 118.700 -0.530 0.000 2.485 150 N HA 0.368 5.108 4.740 -0.001 0.000 0.280 150 N C -0.276 175.108 175.510 -0.210 0.000 1.205 150 N CA -0.660 52.068 53.050 -0.537 0.000 0.959 150 N CB 0.817 39.103 38.487 -0.336 0.000 1.206 150 N HN 0.482 nan 8.380 nan 0.000 0.545 151 K N 0.425 120.757 120.400 -0.113 0.000 3.192 151 K HA -0.145 4.175 4.320 -0.001 0.000 0.278 151 K C 0.976 177.544 176.600 -0.052 0.000 1.164 151 K CA 0.785 57.042 56.287 -0.049 0.000 0.816 151 K CB -2.106 30.369 32.500 -0.041 0.000 1.256 151 K HN 0.661 nan 8.250 nan 0.000 0.497 152 I N -1.243 119.291 120.570 -0.060 0.000 2.700 152 I HA -0.203 3.966 4.170 -0.001 0.000 0.261 152 I C 1.872 177.972 176.117 -0.028 0.000 1.219 152 I CA 1.657 62.927 61.300 -0.050 0.000 1.463 152 I CB -0.368 37.606 38.000 -0.043 0.000 1.092 152 I HN 0.175 nan 8.210 nan 0.000 0.452 153 D N 1.594 121.986 120.400 -0.015 0.000 2.309 153 D HA -0.192 4.448 4.640 -0.001 0.000 0.212 153 D C 1.165 177.454 176.300 -0.017 0.000 0.968 153 D CA 0.893 54.887 54.000 -0.010 0.000 0.882 153 D CB -0.213 40.587 40.800 -0.001 0.000 0.918 153 D HN 0.439 nan 8.370 nan 0.000 0.503 154 K N -0.448 119.938 120.400 -0.024 0.000 2.537 154 K HA 0.257 4.576 4.320 -0.001 0.000 0.206 154 K C -0.247 176.332 176.600 -0.034 0.000 1.041 154 K CA -0.276 55.995 56.287 -0.026 0.000 1.090 154 K CB 0.627 33.113 32.500 -0.024 0.000 0.833 154 K HN 0.164 nan 8.250 nan 0.000 0.493 155 C N -0.661 118.615 119.300 -0.040 0.000 3.188 155 C HA 0.526 4.986 4.460 -0.001 0.000 0.375 155 C C -1.485 173.471 174.990 -0.056 0.000 2.362 155 C CA -0.470 58.516 59.018 -0.052 0.000 1.150 155 C CB 1.263 28.963 27.740 -0.066 0.000 2.728 155 C HN 0.594 nan 8.230 nan 0.000 0.419 160 L N 2.408 123.566 121.223 -0.107 0.000 2.399 160 L HA 0.766 5.106 4.340 -0.001 0.000 0.266 160 L C 1.335 178.156 176.870 -0.082 0.000 1.114 160 L CA 0.775 55.550 54.840 -0.109 0.000 0.804 160 L CB 0.298 42.260 42.059 -0.161 0.000 1.146 160 L HN 1.105 nan 8.230 nan 0.000 0.451 161 S N 1.995 117.654 115.700 -0.067 0.000 2.563 161 S HA 0.169 4.639 4.470 -0.001 0.000 0.284 161 S C 1.492 176.061 174.600 -0.050 0.000 1.331 161 S CA 0.275 58.446 58.200 -0.049 0.000 1.047 161 S CB -0.332 62.846 63.200 -0.038 0.000 0.859 161 S HN 0.653 nan 8.310 nan 0.000 0.514 162 I N -0.923 119.625 120.570 -0.037 0.000 2.286 162 I HA -0.128 4.042 4.170 -0.001 0.000 0.248 162 I C 1.156 177.259 176.117 -0.024 0.000 1.115 162 I CA 1.730 63.011 61.300 -0.031 0.000 1.392 162 I CB -0.507 37.480 38.000 -0.022 0.000 1.065 162 I HN 0.511 nan 8.210 nan 0.000 0.418 163 D N 1.811 122.200 120.400 -0.018 0.000 2.117 163 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 163 D C 2.057 178.350 176.300 -0.011 0.000 0.987 163 D CA 1.168 55.163 54.000 -0.007 0.000 0.829 163 D CB -0.225 40.573 40.800 -0.002 0.000 0.961 163 D HN 0.375 nan 8.370 nan 0.000 0.460 164 N N 0.427 119.109 118.700 -0.029 0.000 2.106 164 N HA -0.097 4.642 4.740 -0.001 0.000 0.188 164 N C 1.557 177.023 175.510 -0.074 0.000 1.029 164 N CA 0.760 53.782 53.050 -0.046 0.000 0.848 164 N CB -0.081 38.367 38.487 -0.066 0.000 1.007 164 N HN 0.205 nan 8.380 nan 0.000 0.423 165 K N 0.515 120.863 120.400 -0.087 0.000 2.097 165 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 165 K C 1.998 178.571 176.600 -0.046 0.000 1.049 165 K CA 0.775 57.001 56.287 -0.102 0.000 0.933 165 K CB -0.124 32.321 32.500 -0.092 0.000 0.717 165 K HN 0.091 nan 8.250 nan 0.000 0.442 166 L N 0.612 121.826 121.223 -0.015 0.000 2.240 166 L HA -0.091 4.248 4.340 -0.001 0.000 0.211 166 L C 2.061 178.958 176.870 0.045 0.000 1.106 166 L CA 0.564 55.414 54.840 0.018 0.000 0.793 166 L CB -0.104 41.965 42.059 0.016 0.000 0.927 166 L HN 0.132 nan 8.230 nan 0.000 0.446 167 L N -0.666 120.581 121.223 0.040 0.000 2.056 167 L HA -0.225 4.115 4.340 -0.001 0.000 0.207 167 L C 2.395 179.324 176.870 0.097 0.000 1.078 167 L CA 1.380 56.270 54.840 0.082 0.000 0.749 167 L CB -0.309 41.789 42.059 0.066 0.000 0.901 167 L HN 0.203 nan 8.230 nan 0.000 0.433 168 I N -0.155 120.433 120.570 0.031 0.000 2.179 168 I HA -0.342 3.828 4.170 -0.001 0.000 0.242 168 I C 2.660 178.867 176.117 0.150 0.000 1.088 168 I CA 1.419 62.730 61.300 0.020 0.000 1.357 168 I CB -0.296 37.603 38.000 -0.169 0.000 1.051 168 I HN 0.221 nan 8.210 nan 0.000 0.409 169 K N 0.787 121.262 120.400 0.125 0.000 2.063 169 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 169 K C 2.166 178.868 176.600 0.172 0.000 1.048 169 K CA 1.458 57.847 56.287 0.170 0.000 0.928 169 K CB -0.070 32.492 32.500 0.103 0.000 0.713 169 K HN 0.326 nan 8.250 nan 0.000 0.442 170 Q N 0.287 120.181 119.800 0.155 0.000 2.234 170 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 170 Q C 2.041 178.185 176.000 0.238 0.000 0.980 170 Q CA 1.327 57.228 55.803 0.165 0.000 0.869 170 Q CB -0.106 28.724 28.738 0.154 0.000 0.912 170 Q HN 0.463 nan 8.270 nan 0.000 0.436 171 I N 0.559 121.312 120.570 0.305 0.000 2.208 171 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 171 I C 2.032 178.317 176.117 0.280 0.000 1.097 171 I CA 1.108 62.631 61.300 0.371 0.000 1.363 171 I CB -0.272 37.886 38.000 0.264 0.000 1.051 171 I HN 0.231 nan 8.210 nan 0.000 0.413 172 L N -0.018 121.332 121.223 0.211 0.000 2.191 172 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 172 L C 1.911 178.839 176.870 0.096 0.000 1.103 172 L CA 1.135 56.043 54.840 0.113 0.000 0.769 172 L CB -0.624 41.475 42.059 0.066 0.000 0.908 172 L HN 0.309 nan 8.230 nan 0.000 0.438 173 D N -0.490 119.975 120.400 0.108 0.000 2.216 173 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 173 D C 1.729 178.071 176.300 0.069 0.000 0.960 173 D CA 0.679 54.722 54.000 0.073 0.000 0.861 173 D CB -0.044 40.791 40.800 0.059 0.000 0.985 173 D HN 0.290 nan 8.370 nan 0.000 0.493 174 N N 0.476 119.237 118.700 0.101 0.000 2.457 174 N HA -0.030 4.709 4.740 -0.001 0.000 0.180 174 N C 0.165 175.734 175.510 0.098 0.000 1.050 174 N CA 0.213 53.301 53.050 0.063 0.000 0.906 174 N CB 0.947 39.444 38.487 0.016 0.000 0.968 174 N HN 0.012 nan 8.380 nan 0.000 0.445 175 V N 1.802 121.806 119.914 0.150 0.000 2.398 175 V HA 0.175 4.295 4.120 -0.001 0.000 0.286 175 V C 1.079 177.228 176.094 0.091 0.000 1.026 175 V CA -0.537 61.854 62.300 0.151 0.000 0.868 175 V CB 2.144 34.117 31.823 0.250 0.000 0.982 175 V HN 0.010 nan 8.190 nan 0.000 0.443 176 K N 2.253 122.693 120.400 0.067 0.000 2.243 176 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 176 K C 0.337 176.966 176.600 0.049 0.000 1.051 176 K CA 0.270 56.585 56.287 0.046 0.000 0.970 176 K CB 0.024 32.543 32.500 0.032 0.000 0.755 176 K HN 0.649 nan 8.250 nan 0.000 0.465 177 N N 3.248 121.989 118.700 0.068 0.000 2.407 177 N HA 0.001 4.740 4.740 -0.001 0.000 0.250 177 N C -2.598 172.944 175.510 0.053 0.000 1.236 177 N CA -0.712 52.380 53.050 0.069 0.000 0.879 177 N CB -0.086 38.462 38.487 0.103 0.000 1.088 177 N HN 0.039 nan 8.380 nan 0.000 0.450 178 P HA 0.131 nan 4.420 nan 0.000 0.271 178 P C -0.562 176.739 177.300 0.002 0.000 1.226 178 P CA 0.461 63.568 63.100 0.011 0.000 0.765 178 P CB 0.635 32.341 31.700 0.010 0.000 0.835 179 I N 3.526 124.070 120.570 -0.043 0.000 2.582 179 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 179 I C 0.115 176.116 176.117 -0.193 0.000 1.066 179 I CA -0.915 60.334 61.300 -0.086 0.000 1.053 179 I CB 2.479 40.432 38.000 -0.078 0.000 1.241 179 I HN 0.125 nan 8.210 nan 0.000 0.421 180 K N 4.833 125.138 120.400 -0.159 0.000 2.340 180 K HA 0.618 4.937 4.320 -0.001 0.000 0.244 180 K C -1.139 175.421 176.600 -0.068 0.000 0.973 180 K CA -0.688 55.490 56.287 -0.181 0.000 0.828 180 K CB 2.114 34.582 32.500 -0.054 0.000 1.226 180 K HN 0.164 nan 8.250 nan 0.000 0.437 181 F N -0.002 119.972 119.950 0.039 0.000 2.458 181 F HA 0.498 5.024 4.527 -0.001 0.000 0.330 181 F C 0.313 176.170 175.800 0.095 0.000 1.082 181 F CA -0.938 57.105 58.000 0.072 0.000 0.995 181 F CB 1.900 41.038 39.000 0.231 0.000 1.170 181 F HN 0.188 nan 8.300 nan 0.000 0.478 182 S N 0.698 116.580 115.700 0.303 0.000 2.572 182 S HA 0.567 5.037 4.470 -0.001 0.000 0.274 182 S C -1.048 173.718 174.600 0.276 0.000 1.150 182 S CA -0.697 57.678 58.200 0.291 0.000 0.944 182 S CB 1.823 65.207 63.200 0.307 0.000 1.071 182 S HN 0.457 nan 8.310 nan 0.000 0.479 183 S N 2.931 118.788 115.700 0.261 0.000 2.509 183 S HA 0.933 5.402 4.470 -0.001 0.000 0.297 183 S C -0.798 173.913 174.600 0.186 0.000 1.118 183 S CA -0.653 57.608 58.200 0.102 0.000 1.074 183 S CB 0.485 63.736 63.200 0.085 0.000 1.038 183 S HN 0.629 nan 8.310 nan 0.000 0.498 184 F N -1.120 118.880 119.950 0.083 0.000 2.817 184 F HA 0.775 5.301 4.527 -0.002 0.000 0.317 184 F C -0.732 175.095 175.800 0.046 0.000 1.168 184 F CA -1.078 56.959 58.000 0.061 0.000 0.911 184 F CB 1.212 40.264 39.000 0.087 0.000 1.337 184 F HN 0.411 nan 8.300 nan 0.000 0.464 185 S N -0.180 115.706 115.700 0.311 0.000 2.756 185 S HA 0.404 4.874 4.470 -0.001 0.000 0.303 185 S C 0.275 175.003 174.600 0.212 0.000 1.135 185 S CA 0.104 58.418 58.200 0.190 0.000 1.066 185 S CB 0.864 64.113 63.200 0.081 0.000 1.008 185 S HN 1.095 nan 8.310 nan 0.000 0.482 186 T N 3.115 117.816 114.554 0.244 0.000 3.160 186 T HA 0.026 4.375 4.350 -0.001 0.000 0.257 186 T C 1.404 176.129 174.700 0.041 0.000 1.147 186 T CA 0.422 62.596 62.100 0.123 0.000 1.064 186 T CB -0.162 68.802 68.868 0.160 0.000 0.949 186 T HN 0.457 nan 8.240 nan 0.000 0.526 187 L N 2.247 123.496 121.223 0.043 0.000 2.202 187 L HA 0.211 4.551 4.340 -0.001 0.000 0.205 187 L C 2.550 179.422 176.870 0.003 0.000 1.083 187 L CA 1.754 56.602 54.840 0.013 0.000 0.790 187 L CB -0.462 41.604 42.059 0.011 0.000 0.942 187 L HN 0.483 nan 8.230 nan 0.000 0.452 188 T N -5.069 109.493 114.554 0.012 0.000 3.037 188 T HA 0.350 4.699 4.350 -0.001 0.000 0.251 188 T C 1.513 176.208 174.700 -0.008 0.000 1.079 188 T CA 0.449 62.550 62.100 0.002 0.000 1.067 188 T CB 0.362 69.235 68.868 0.008 0.000 0.948 188 T HN 0.463 nan 8.240 nan 0.000 0.496 189 G N 1.040 109.835 108.800 -0.008 0.000 2.241 189 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 189 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 189 G C 0.148 175.035 174.900 -0.022 0.000 0.998 189 G CA -0.084 44.990 45.100 -0.043 0.000 0.621 189 G HN 0.725 nan 8.290 nan 0.000 0.519 190 V N 1.498 121.422 119.914 0.018 0.000 2.540 190 V HA 0.400 4.519 4.120 -0.001 0.000 0.297 190 V C 1.960 178.105 176.094 0.085 0.000 1.024 190 V CA 1.704 64.025 62.300 0.035 0.000 1.105 190 V CB 0.460 32.305 31.823 0.037 0.000 0.938 190 V HN 2.059 nan 8.190 nan 0.000 0.482 191 G N 3.702 112.540 108.800 0.063 0.000 2.212 191 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.266 191 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.266 191 G C 0.682 175.616 174.900 0.058 0.000 0.978 191 G CA 0.460 45.626 45.100 0.110 0.000 0.632 191 G HN 0.627 nan 8.290 nan 0.000 0.537 192 V N 0.678 120.552 119.914 -0.068 0.000 2.307 192 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 192 V C 2.698 178.563 176.094 -0.380 0.000 1.045 192 V CA 2.612 64.704 62.300 -0.347 0.000 1.024 192 V CB -0.310 31.245 31.823 -0.446 0.000 0.651 192 V HN 0.434 nan 8.190 nan 0.000 0.449 193 E N -0.308 119.722 120.200 -0.282 0.000 2.077 193 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 193 E C 2.351 178.836 176.600 -0.192 0.000 0.989 193 E CA 0.973 57.212 56.400 -0.267 0.000 0.800 193 E CB -0.317 29.268 29.700 -0.191 0.000 0.746 193 E HN 0.549 nan 8.360 nan 0.000 0.452 194 Q N 0.272 120.011 119.800 -0.101 0.000 2.061 194 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 194 Q C 2.167 178.147 176.000 -0.032 0.000 0.984 194 Q CA 1.493 57.272 55.803 -0.040 0.000 0.846 194 Q CB -0.539 28.211 28.738 0.019 0.000 0.902 194 Q HN 0.267 nan 8.270 nan 0.000 0.421 195 A N 1.283 124.089 122.820 -0.023 0.000 1.908 195 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 195 A C 2.141 179.707 177.584 -0.031 0.000 1.181 195 A CA 1.851 53.891 52.037 0.006 0.000 0.627 195 A CB -0.488 18.465 19.000 -0.078 0.000 0.818 195 A HN 0.308 nan 8.150 nan 0.000 0.445 196 K N -0.316 120.034 120.400 -0.084 0.000 2.057 196 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 196 K C 1.853 178.306 176.600 -0.246 0.000 1.049 196 K CA 1.614 57.798 56.287 -0.172 0.000 0.931 196 K CB -0.322 31.930 32.500 -0.414 0.000 0.714 196 K HN 0.516 nan 8.250 nan 0.000 0.440 197 I N 0.716 121.130 120.570 -0.260 0.000 2.179 197 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 197 I C 2.707 178.785 176.117 -0.064 0.000 1.088 197 I CA 1.794 62.970 61.300 -0.206 0.000 1.357 197 I CB -0.561 37.378 38.000 -0.102 0.000 1.051 197 I HN 0.374 nan 8.210 nan 0.000 0.409 198 T N 0.153 114.688 114.554 -0.031 0.000 2.867 198 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 198 T C 1.959 176.658 174.700 -0.000 0.000 1.057 198 T CA 1.297 63.400 62.100 0.005 0.000 1.136 198 T CB -0.181 68.703 68.868 0.027 0.000 0.874 198 T HN 0.358 nan 8.240 nan 0.000 0.466 199 A N 0.736 123.542 122.820 -0.023 0.000 1.865 199 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 199 A C 2.912 180.500 177.584 0.007 0.000 1.191 199 A CA 1.824 53.850 52.037 -0.018 0.000 0.623 199 A CB -1.516 17.460 19.000 -0.040 0.000 0.826 199 A HN 0.736 nan 8.150 nan 0.000 0.444 200 C N -1.137 118.146 119.300 -0.028 0.000 2.413 200 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 200 C C 2.725 177.785 174.990 0.117 0.000 1.228 200 C CA 1.467 60.498 59.018 0.021 0.000 1.731 200 C CB -1.331 26.336 27.740 -0.121 0.000 2.042 200 C HN 0.701 nan 8.230 nan 0.000 0.468 201 E N 0.427 120.680 120.200 0.088 0.000 2.150 201 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 201 E C 2.092 178.733 176.600 0.068 0.000 0.985 201 E CA 0.559 57.013 56.400 0.090 0.000 0.814 201 E CB -0.342 29.404 29.700 0.077 0.000 0.752 201 E HN 0.552 nan 8.360 nan 0.000 0.466 202 L N 0.106 121.359 121.223 0.051 0.000 2.083 202 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 202 L C 2.265 179.166 176.870 0.051 0.000 1.083 202 L CA 0.919 55.782 54.840 0.039 0.000 0.752 202 L CB -0.241 41.831 42.059 0.023 0.000 0.899 202 L HN 0.296 nan 8.230 nan 0.000 0.433 203 L N -0.420 120.847 121.223 0.073 0.000 1.994 203 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 203 L C 2.801 179.722 176.870 0.086 0.000 1.071 203 L CA 1.362 56.255 54.840 0.088 0.000 0.745 203 L CB -0.308 41.836 42.059 0.142 0.000 0.892 203 L HN 0.263 nan 8.230 nan 0.000 0.431 204 K N 0.309 120.770 120.400 0.102 0.000 2.001 204 K HA -0.234 4.085 4.320 -0.001 0.000 0.214 204 K C 1.656 178.291 176.600 0.059 0.000 1.050 204 K CA 2.219 58.557 56.287 0.085 0.000 0.934 204 K CB -1.154 31.404 32.500 0.095 0.000 0.718 204 K HN 0.526 nan 8.250 nan 0.000 0.443 205 N N 0.878 119.610 118.700 0.053 0.000 2.137 205 N HA -0.171 4.568 4.740 -0.001 0.000 0.190 205 N C 1.415 176.946 175.510 0.035 0.000 1.017 205 N CA 1.522 54.596 53.050 0.039 0.000 0.859 205 N CB -0.168 38.339 38.487 0.033 0.000 1.002 205 N HN 0.248 nan 8.380 nan 0.000 0.428 206 D N 0.469 120.892 120.400 0.038 0.000 2.117 206 D HA -0.098 4.541 4.640 -0.001 0.000 0.198 206 D C 1.954 178.275 176.300 0.035 0.000 0.982 206 D CA 0.836 54.857 54.000 0.035 0.000 0.828 206 D CB 0.013 40.834 40.800 0.036 0.000 0.967 206 D HN 0.225 nan 8.370 nan 0.000 0.464 207 Q N 0.038 119.862 119.800 0.040 0.000 2.077 207 Q HA -0.190 4.150 4.340 -0.001 0.000 0.206 207 Q C 2.187 178.206 176.000 0.031 0.000 0.989 207 Q CA 1.560 57.385 55.803 0.037 0.000 0.853 207 Q CB -0.164 28.597 28.738 0.039 0.000 0.907 207 Q HN 0.280 nan 8.270 nan 0.000 0.418 208 A N 0.963 123.801 122.820 0.031 0.000 1.877 208 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 208 A C 1.946 179.544 177.584 0.023 0.000 1.186 208 A CA 1.429 53.482 52.037 0.026 0.000 0.620 208 A CB -0.424 18.592 19.000 0.027 0.000 0.822 208 A HN 0.235 nan 8.150 nan 0.000 0.443 209 E N 0.364 120.578 120.200 0.024 0.000 2.077 209 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 209 E C 2.531 179.144 176.600 0.021 0.000 0.989 209 E CA 1.588 58.001 56.400 0.021 0.000 0.800 209 E CB -0.412 29.300 29.700 0.021 0.000 0.746 209 E HN 0.779 nan 8.360 nan 0.000 0.452 210 S N 0.933 116.648 115.700 0.024 0.000 2.371 210 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 210 S C 2.150 176.764 174.600 0.024 0.000 1.029 210 S CA 0.776 58.991 58.200 0.025 0.000 0.978 210 S CB -0.416 62.801 63.200 0.028 0.000 0.833 210 S HN 0.163 nan 8.310 nan 0.000 0.466 211 I N 1.374 121.958 120.570 0.023 0.000 2.361 211 I HA -0.039 4.130 4.170 -0.001 0.000 0.251 211 I C 2.092 178.220 176.117 0.018 0.000 1.133 211 I CA 0.800 62.113 61.300 0.021 0.000 1.413 211 I CB -0.483 37.529 38.000 0.020 0.000 1.073 211 I HN 0.329 nan 8.210 nan 0.000 0.424 212 L N -0.186 121.047 121.223 0.017 0.000 2.017 212 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 212 L C 2.245 179.124 176.870 0.014 0.000 1.073 212 L CA 1.809 56.658 54.840 0.015 0.000 0.745 212 L CB -0.941 41.127 42.059 0.015 0.000 0.894 212 L HN 0.286 nan 8.230 nan 0.000 0.432 213 L N -0.390 120.843 121.223 0.016 0.000 2.079 213 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 213 L C 1.987 178.866 176.870 0.015 0.000 1.081 213 L CA 1.950 56.800 54.840 0.015 0.000 0.752 213 L CB -0.765 41.304 42.059 0.017 0.000 0.896 213 L HN 0.345 nan 8.230 nan 0.000 0.433 214 D N -1.599 118.811 120.400 0.017 0.000 2.097 214 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 214 D C 2.231 178.540 176.300 0.014 0.000 0.984 214 D CA 0.999 55.009 54.000 0.017 0.000 0.826 214 D CB -0.000 40.812 40.800 0.020 0.000 0.973 214 D HN 0.395 nan 8.370 nan 0.000 0.460 215 Q N 0.257 120.065 119.800 0.013 0.000 2.061 215 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 215 Q C 2.064 178.070 176.000 0.010 0.000 0.984 215 Q CA 1.147 56.957 55.803 0.011 0.000 0.846 215 Q CB -0.079 28.665 28.738 0.011 0.000 0.902 215 Q HN 0.423 nan 8.270 nan 0.000 0.421 216 E N 0.131 120.337 120.200 0.010 0.000 2.031 216 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 216 E C 2.443 179.048 176.600 0.009 0.000 0.994 216 E CA 1.514 57.920 56.400 0.009 0.000 0.800 216 E CB -0.204 29.502 29.700 0.010 0.000 0.752 216 E HN 0.451 nan 8.360 nan 0.000 0.447 217 Q N 1.029 120.835 119.800 0.010 0.000 2.096 217 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 217 Q C 2.095 178.101 176.000 0.009 0.000 0.982 217 Q CA 1.696 57.505 55.803 0.010 0.000 0.850 217 Q CB -1.039 27.706 28.738 0.011 0.000 0.901 217 Q HN 0.305 nan 8.270 nan 0.000 0.422 218 L N -0.787 120.441 121.223 0.009 0.000 2.093 218 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 218 L C 2.636 179.510 176.870 0.007 0.000 1.085 218 L CA 1.126 55.971 54.840 0.008 0.000 0.755 218 L CB -0.208 41.856 42.059 0.009 0.000 0.904 218 L HN 0.461 nan 8.230 nan 0.000 0.435 219 L N 0.035 121.263 121.223 0.007 0.000 2.072 219 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 219 L C 2.200 179.074 176.870 0.006 0.000 1.079 219 L CA 1.629 56.472 54.840 0.006 0.000 0.752 219 L CB -0.764 41.298 42.059 0.006 0.000 0.906 219 L HN 0.200 nan 8.230 nan 0.000 0.436 220 N N -0.812 117.891 118.700 0.006 0.000 2.205 220 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 220 N C 1.678 177.191 175.510 0.005 0.000 1.015 220 N CA 1.775 54.828 53.050 0.006 0.000 0.862 220 N CB -0.597 37.893 38.487 0.006 0.000 0.986 220 N HN 0.415 nan 8.380 nan 0.000 0.429 221 T N 0.679 115.237 114.554 0.006 0.000 2.701 221 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 221 T C 2.137 176.840 174.700 0.005 0.000 1.040 221 T CA 1.192 63.296 62.100 0.005 0.000 1.147 221 T CB -0.095 68.777 68.868 0.006 0.000 0.865 221 T HN 0.159 nan 8.240 nan 0.000 0.426 222 K N 0.620 121.023 120.400 0.005 0.000 2.074 222 K HA 0.026 4.345 4.320 -0.001 0.000 0.209 222 K C 1.364 177.966 176.600 0.004 0.000 1.048 222 K CA 0.694 56.983 56.287 0.004 0.000 0.926 222 K CB -0.977 31.525 32.500 0.004 0.000 0.713 222 K HN 0.409 nan 8.250 nan 0.000 0.444 223 L N 0.000 121.225 121.223 0.004 0.000 2.949 223 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 223 L CA 0.000 54.842 54.840 0.003 0.000 0.813 223 L CB 0.000 42.061 42.059 0.004 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502