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 1xri_1_A DATA FIRST_RESID 52 DATA SEQUENCE HLIPPLNFSX VDNGIFRSGF PDSANFSFLQ TLGLRSIIYL CPEPYPESNL DATA SEQUENCE QFLKSNGIRL FQFGIEGNKE PFVNIPDHKI RXALKVLLDE KNHPVLIHCK DATA SEQUENCE RGKHRTGCLV GCLRKLQKWC LTSIFDEYQR FAAAKARVSD QRFXEIFDVS DATA SEQUENCE S 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 52 H HA 0.000 nan 4.556 nan 0.000 0.296 52 H C 0.000 175.328 175.328 -0.000 0.000 0.993 52 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 52 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 53 L N 3.081 124.398 121.223 0.156 0.000 2.379 53 L HA 0.515 4.855 4.340 0.000 0.000 0.269 53 L C 0.410 177.267 176.870 -0.022 0.000 1.084 53 L CA -0.531 54.370 54.840 0.102 0.000 0.802 53 L CB 0.889 43.068 42.059 0.199 0.000 1.175 53 L HN 0.431 nan 8.230 nan 0.000 0.448 54 I N 2.527 123.041 120.570 -0.094 0.000 2.641 54 I HA 0.259 4.429 4.170 0.000 0.000 0.275 54 I C -2.371 173.497 176.117 -0.415 0.000 1.129 54 I CA -1.744 59.421 61.300 -0.225 0.000 1.094 54 I CB 1.442 39.354 38.000 -0.146 0.000 1.232 54 I HN 0.279 nan 8.210 nan 0.000 0.503 55 P HA 0.009 nan 4.420 nan 0.000 0.266 55 P C -2.255 174.769 177.300 -0.460 0.000 1.186 55 P CA -0.459 61.874 63.100 -1.278 0.000 0.767 55 P CB -0.211 30.660 31.700 -1.381 0.000 0.820 56 P HA 0.020 nan 4.420 nan 0.000 0.272 56 P C -0.263 177.045 177.300 0.012 0.000 1.240 56 P CA -0.346 62.707 63.100 -0.079 0.000 0.791 56 P CB 0.418 32.109 31.700 -0.016 0.000 0.978 57 L N 2.360 123.588 121.223 0.008 0.000 2.615 57 L HA -0.080 4.260 4.340 0.000 0.000 0.284 57 L C 0.882 177.808 176.870 0.093 0.000 1.237 57 L CA 0.920 55.782 54.840 0.038 0.000 0.905 57 L CB -1.404 40.675 42.059 0.033 0.000 1.149 57 L HN 0.439 nan 8.230 nan 0.000 0.499 58 N N 3.092 121.858 118.700 0.109 0.000 2.708 58 N HA -0.325 4.415 4.740 0.000 0.000 0.249 58 N C -0.255 175.369 175.510 0.189 0.000 1.097 58 N CA 1.115 54.266 53.050 0.169 0.000 0.710 58 N CB -1.333 37.241 38.487 0.144 0.000 1.032 58 N HN 0.575 nan 8.380 nan 0.000 0.551 59 F N 0.947 120.931 119.950 0.056 0.000 2.506 59 F HA 0.379 4.905 4.527 -0.001 0.000 0.351 59 F C 0.906 176.805 175.800 0.165 0.000 1.136 59 F CA 0.583 58.626 58.000 0.072 0.000 1.298 59 F CB 0.841 39.838 39.000 -0.005 0.000 1.145 59 F HN 0.056 nan 8.300 nan 0.000 0.593 63 D N -1.379 118.864 120.400 -0.262 0.000 2.752 63 D HA 0.336 4.976 4.640 0.000 0.000 0.313 63 D C 0.353 176.504 176.300 -0.248 0.000 1.225 63 D CA -0.303 53.585 54.000 -0.187 0.000 0.976 63 D CB 1.563 42.269 40.800 -0.157 0.000 1.443 63 D HN -0.061 nan 8.370 nan 0.000 0.515 64 N N -0.222 118.390 118.700 -0.146 0.000 2.064 64 N HA -0.186 4.554 4.740 0.000 0.000 0.200 64 N C 1.306 176.693 175.510 -0.205 0.000 1.028 64 N CA 2.066 55.043 53.050 -0.123 0.000 0.880 64 N CB -0.270 38.198 38.487 -0.031 0.000 1.062 64 N HN 0.520 nan 8.380 nan 0.000 0.454 65 G N -0.801 107.843 108.800 -0.260 0.000 3.324 65 G HA2 0.368 4.328 3.960 0.000 0.000 0.251 65 G HA3 0.368 4.328 3.960 0.000 0.000 0.251 65 G C 0.353 174.920 174.900 -0.555 0.000 1.072 65 G CA -0.264 44.654 45.100 -0.304 0.000 0.787 65 G HN 0.123 nan 8.290 nan 0.000 0.537 66 I N 0.474 120.643 120.570 -0.669 0.000 2.493 66 I HA 0.593 4.763 4.170 0.000 0.000 0.298 66 I C -0.930 174.752 176.117 -0.724 0.000 0.998 66 I CA -0.876 60.083 61.300 -0.570 0.000 1.137 66 I CB 1.922 39.659 38.000 -0.439 0.000 1.310 66 I HN -0.167 nan 8.210 nan 0.000 0.445 67 F N 3.554 123.447 119.950 -0.095 0.000 2.603 67 F HA 0.689 5.214 4.527 -0.003 0.000 0.317 67 F C -0.141 175.591 175.800 -0.115 0.000 1.066 67 F CA -0.789 57.151 58.000 -0.100 0.000 0.941 67 F CB 1.911 40.971 39.000 0.099 0.000 1.291 67 F HN 0.382 nan 8.300 nan 0.000 0.472 68 R N 0.356 120.847 120.500 -0.015 0.000 2.740 68 R HA 0.914 5.254 4.340 0.000 0.000 0.273 68 R C -1.353 174.916 176.300 -0.052 0.000 0.998 68 R CA -0.779 55.276 56.100 -0.075 0.000 0.900 68 R CB 2.258 32.398 30.300 -0.267 0.000 1.223 68 R HN 0.844 nan 8.270 nan 0.000 0.466 69 S N 0.154 115.879 115.700 0.042 0.000 2.663 69 S HA 0.531 5.001 4.470 0.000 0.000 0.264 69 S C -0.520 174.146 174.600 0.110 0.000 1.112 69 S CA -0.555 57.704 58.200 0.098 0.000 0.823 69 S CB 0.502 63.861 63.200 0.264 0.000 1.111 69 S HN 1.018 nan 8.310 nan 0.000 0.476 70 G N -0.198 108.658 108.800 0.094 0.000 2.543 70 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 70 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 70 G C -0.818 174.124 174.900 0.070 0.000 1.310 70 G CA -0.870 44.303 45.100 0.122 0.000 1.025 70 G HN 0.673 nan 8.290 nan 0.000 0.502 71 F N 1.468 121.429 119.950 0.019 0.000 2.571 71 F HA 0.304 4.832 4.527 0.001 0.000 0.384 71 F C -1.512 174.145 175.800 -0.238 0.000 1.058 71 F CA -1.437 56.476 58.000 -0.144 0.000 1.200 71 F CB 0.713 39.715 39.000 0.003 0.000 1.077 71 F HN 0.059 nan 8.300 nan 0.000 0.558 72 P HA 0.244 nan 4.420 nan 0.000 0.279 72 P C -1.378 175.889 177.300 -0.054 0.000 1.252 72 P CA -0.389 62.633 63.100 -0.130 0.000 0.811 72 P CB 0.926 32.505 31.700 -0.202 0.000 1.035 73 D N -1.469 118.778 120.400 -0.255 0.000 2.610 73 D HA 0.150 4.790 4.640 0.000 0.000 0.271 73 D C 0.541 176.245 176.300 -0.993 0.000 1.174 73 D CA -0.584 53.170 54.000 -0.411 0.000 0.949 73 D CB 0.611 41.254 40.800 -0.262 0.000 1.430 73 D HN 0.108 nan 8.370 nan 0.000 0.467 74 S N 0.318 115.360 115.700 -1.098 0.000 2.407 74 S HA -0.310 4.160 4.470 0.000 0.000 0.244 74 S C 2.058 176.129 174.600 -0.883 0.000 1.077 74 S CA 2.501 59.938 58.200 -1.272 0.000 1.159 74 S CB -1.011 61.913 63.200 -0.460 0.000 1.045 74 S HN 0.759 nan 8.310 nan 0.000 0.438 75 A N 1.489 124.012 122.820 -0.495 0.000 2.139 75 A HA -0.192 4.128 4.320 0.000 0.000 0.221 75 A C 1.759 179.175 177.584 -0.280 0.000 1.159 75 A CA 1.804 53.662 52.037 -0.299 0.000 0.662 75 A CB -0.769 18.103 19.000 -0.212 0.000 0.796 75 A HN 0.752 nan 8.150 nan 0.000 0.463 76 N N -1.816 116.639 118.700 -0.410 0.000 2.322 76 N HA 0.113 4.853 4.740 0.000 0.000 0.181 76 N C 0.914 176.348 175.510 -0.126 0.000 1.088 76 N CA 0.198 53.103 53.050 -0.241 0.000 0.885 76 N CB 0.011 38.359 38.487 -0.230 0.000 1.013 76 N HN 0.334 nan 8.380 nan 0.000 0.472 77 F N 2.161 121.917 119.950 -0.324 0.000 2.043 77 F HA -0.234 4.294 4.527 0.001 0.000 0.297 77 F C 2.921 178.644 175.800 -0.129 0.000 1.121 77 F CA 1.081 58.764 58.000 -0.528 0.000 1.199 77 F CB -1.464 37.215 39.000 -0.534 0.000 0.968 77 F HN 0.045 nan 8.300 nan 0.000 0.478 78 S N 0.490 116.293 115.700 0.171 0.000 2.368 78 S HA -0.347 4.123 4.470 0.000 0.000 0.226 78 S C 2.030 176.687 174.600 0.094 0.000 1.044 78 S CA 1.616 59.900 58.200 0.140 0.000 1.062 78 S CB -1.753 61.503 63.200 0.095 0.000 0.931 78 S HN 0.327 nan 8.310 nan 0.000 0.440 79 F N 2.518 122.430 119.950 -0.062 0.000 2.075 79 F HA 0.098 4.627 4.527 0.004 0.000 0.297 79 F C 2.107 177.819 175.800 -0.147 0.000 1.113 79 F CA 1.295 59.213 58.000 -0.136 0.000 1.218 79 F CB -0.564 38.294 39.000 -0.237 0.000 0.984 79 F HN 0.160 nan 8.300 nan 0.000 0.472 80 L N 0.159 121.288 121.223 -0.156 0.000 2.129 80 L HA -0.288 4.052 4.340 0.000 0.000 0.212 80 L C 2.570 179.392 176.870 -0.079 0.000 1.087 80 L CA 1.746 56.469 54.840 -0.195 0.000 0.757 80 L CB -0.785 41.256 42.059 -0.030 0.000 0.896 80 L HN 0.351 nan 8.230 nan 0.000 0.434 81 Q N -0.733 119.115 119.800 0.081 0.000 2.291 81 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 81 Q C 1.941 177.893 176.000 -0.080 0.000 0.976 81 Q CA 1.664 57.525 55.803 0.097 0.000 0.875 81 Q CB 0.131 28.959 28.738 0.150 0.000 0.927 81 Q HN 0.445 nan 8.270 nan 0.000 0.450 82 T N 0.786 115.203 114.554 -0.229 0.000 2.777 82 T HA -0.072 4.278 4.350 0.000 0.000 0.266 82 T C 1.630 176.170 174.700 -0.267 0.000 1.040 82 T CA 0.900 62.839 62.100 -0.269 0.000 1.141 82 T CB -0.088 68.526 68.868 -0.422 0.000 0.868 82 T HN 0.282 nan 8.240 nan 0.000 0.444 83 L N 0.669 121.652 121.223 -0.400 0.000 2.265 83 L HA 0.084 4.424 4.340 0.000 0.000 0.215 83 L C 1.838 178.661 176.870 -0.079 0.000 1.117 83 L CA 0.709 55.368 54.840 -0.301 0.000 0.782 83 L CB -1.150 40.590 42.059 -0.531 0.000 0.914 83 L HN 0.483 nan 8.230 nan 0.000 0.441 84 G N 1.222 109.982 108.800 -0.068 0.000 2.314 84 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 84 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 84 G C 0.119 175.039 174.900 0.034 0.000 1.059 84 G CA -0.238 44.855 45.100 -0.012 0.000 0.982 84 G HN 0.240 nan 8.290 nan 0.000 0.505 85 L N -0.976 120.270 121.223 0.039 0.000 2.540 85 L HA 0.156 4.496 4.340 0.000 0.000 0.276 85 L C 1.901 178.822 176.870 0.084 0.000 1.212 85 L CA 0.243 55.141 54.840 0.098 0.000 0.893 85 L CB 0.519 42.650 42.059 0.119 0.000 1.138 85 L HN 0.407 nan 8.230 nan 0.000 0.491 86 R N 1.209 121.781 120.500 0.120 0.000 2.206 86 R HA 0.062 4.402 4.340 0.000 0.000 0.198 86 R C 0.074 176.453 176.300 0.132 0.000 0.986 86 R CA 0.682 56.845 56.100 0.105 0.000 1.029 86 R CB 0.527 30.898 30.300 0.119 0.000 0.966 86 R HN 0.860 nan 8.270 nan 0.000 0.487 87 S N -1.159 114.650 115.700 0.182 0.000 2.588 87 S HA 0.454 4.924 4.470 0.000 0.000 0.269 87 S C -0.857 173.888 174.600 0.241 0.000 1.157 87 S CA -1.025 57.320 58.200 0.243 0.000 0.824 87 S CB 1.722 65.184 63.200 0.437 0.000 1.126 87 S HN 0.044 nan 8.310 nan 0.000 0.464 88 I N 1.202 121.925 120.570 0.255 0.000 2.498 88 I HA 0.445 4.615 4.170 0.000 0.000 0.290 88 I C -1.077 175.179 176.117 0.232 0.000 1.032 88 I CA -0.889 60.544 61.300 0.222 0.000 1.073 88 I CB 1.897 40.009 38.000 0.187 0.000 1.251 88 I HN 0.623 nan 8.210 nan 0.000 0.426 89 I N 6.579 127.255 120.570 0.176 0.000 2.307 89 I HA 0.147 4.317 4.170 0.000 0.000 0.287 89 I C -0.937 175.228 176.117 0.080 0.000 1.054 89 I CA -0.571 60.820 61.300 0.152 0.000 1.218 89 I CB 0.504 38.581 38.000 0.128 0.000 1.398 89 I HN 0.427 nan 8.210 nan 0.000 0.475 90 Y N 7.527 127.730 120.300 -0.162 0.000 2.350 90 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 90 Y C 0.019 175.827 175.900 -0.153 0.000 1.006 90 Y CA -0.924 56.980 58.100 -0.328 0.000 1.166 90 Y CB 0.984 39.276 38.460 -0.279 0.000 1.168 90 Y HN 0.448 nan 8.280 nan 0.000 0.502 91 L N 6.079 127.152 121.223 -0.251 0.000 2.928 91 L HA 0.305 4.645 4.340 0.000 0.000 0.246 91 L C -0.619 176.054 176.870 -0.328 0.000 1.239 91 L CA 0.044 54.755 54.840 -0.214 0.000 1.035 91 L CB -0.354 41.672 42.059 -0.054 0.000 1.360 91 L HN 0.527 nan 8.230 nan 0.000 0.529 92 C N -0.064 118.767 119.300 -0.783 0.000 2.561 92 C HA 0.385 4.845 4.460 0.000 0.000 0.319 92 C C -1.010 173.700 174.990 -0.467 0.000 1.198 92 C CA -0.956 57.781 59.018 -0.467 0.000 1.665 92 C CB 2.396 30.076 27.740 -0.100 0.000 2.258 92 C HN 0.133 nan 8.230 nan 0.000 0.493 93 P HA -0.017 nan 4.420 nan 0.000 0.227 93 P C 0.074 177.406 177.300 0.052 0.000 1.161 93 P CA 0.996 64.063 63.100 -0.056 0.000 0.788 93 P CB 0.377 32.066 31.700 -0.019 0.000 0.822 94 E N 1.558 121.835 120.200 0.128 0.000 2.418 94 E HA 0.145 4.495 4.350 0.000 0.000 0.261 94 E C -2.190 174.620 176.600 0.349 0.000 1.070 94 E CA -1.509 55.017 56.400 0.209 0.000 0.931 94 E CB -1.033 28.800 29.700 0.222 0.000 0.954 94 E HN 0.223 nan 8.360 nan 0.000 0.439 95 P HA 0.034 nan 4.420 nan 0.000 0.275 95 P C -0.977 176.552 177.300 0.382 0.000 1.227 95 P CA -0.228 63.053 63.100 0.301 0.000 0.781 95 P CB 0.290 32.095 31.700 0.175 0.000 0.906 96 Y N 4.900 125.333 120.300 0.221 0.000 2.544 96 Y HA 0.066 4.616 4.550 -0.000 0.000 0.330 96 Y C -1.336 174.646 175.900 0.136 0.000 1.136 96 Y CA -1.578 56.614 58.100 0.153 0.000 1.417 96 Y CB -0.552 37.921 38.460 0.021 0.000 1.229 96 Y HN 0.380 nan 8.280 nan 0.000 0.532 97 P HA -0.091 nan 4.420 nan 0.000 0.271 97 P C 0.294 177.648 177.300 0.091 0.000 1.233 97 P CA 0.091 63.211 63.100 0.033 0.000 0.795 97 P CB 0.990 32.656 31.700 -0.057 0.000 0.936 98 E N 1.460 121.705 120.200 0.074 0.000 2.007 98 E HA -0.195 4.155 4.350 0.000 0.000 0.194 98 E C 2.092 178.758 176.600 0.110 0.000 0.999 98 E CA 2.439 58.891 56.400 0.086 0.000 0.811 98 E CB -0.962 28.775 29.700 0.060 0.000 0.762 98 E HN 0.491 nan 8.360 nan 0.000 0.450 99 S N 0.262 116.035 115.700 0.122 0.000 2.374 99 S HA -0.274 4.196 4.470 0.000 0.000 0.227 99 S C 1.855 176.592 174.600 0.228 0.000 1.037 99 S CA 1.611 59.927 58.200 0.194 0.000 1.024 99 S CB -0.935 62.408 63.200 0.239 0.000 0.861 99 S HN 0.299 nan 8.310 nan 0.000 0.456 100 N N 2.081 120.923 118.700 0.236 0.000 2.043 100 N HA 0.039 4.779 4.740 0.000 0.000 0.193 100 N C 1.765 177.413 175.510 0.231 0.000 1.037 100 N CA 1.560 54.735 53.050 0.209 0.000 0.851 100 N CB -0.679 37.795 38.487 -0.023 0.000 1.027 100 N HN 0.318 nan 8.380 nan 0.000 0.422 101 L N 0.324 121.711 121.223 0.274 0.000 2.013 101 L HA -0.282 4.058 4.340 0.000 0.000 0.212 101 L C 2.538 179.462 176.870 0.090 0.000 1.073 101 L CA 1.291 56.258 54.840 0.211 0.000 0.753 101 L CB -0.403 41.758 42.059 0.170 0.000 0.890 101 L HN 0.245 nan 8.230 nan 0.000 0.432 102 Q N -0.125 119.718 119.800 0.072 0.000 2.045 102 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 102 Q C 2.037 178.015 176.000 -0.036 0.000 0.991 102 Q CA 2.168 57.984 55.803 0.020 0.000 0.851 102 Q CB -0.675 28.090 28.738 0.044 0.000 0.911 102 Q HN 0.416 nan 8.270 nan 0.000 0.418 103 F N -0.018 119.774 119.950 -0.264 0.000 2.120 103 F HA -0.236 4.293 4.527 0.003 0.000 0.300 103 F C 1.675 177.325 175.800 -0.249 0.000 1.095 103 F CA 1.497 59.238 58.000 -0.431 0.000 1.249 103 F CB -0.234 38.152 39.000 -1.023 0.000 0.995 103 F HN 0.140 nan 8.300 nan 0.000 0.480 104 L N -0.044 121.146 121.223 -0.056 0.000 1.994 104 L HA -0.274 4.066 4.340 0.000 0.000 0.208 104 L C 2.522 179.290 176.870 -0.171 0.000 1.071 104 L CA 1.914 56.699 54.840 -0.093 0.000 0.745 104 L CB -0.752 41.301 42.059 -0.011 0.000 0.892 104 L HN 0.088 nan 8.230 nan 0.000 0.431 105 K N -0.315 120.010 120.400 -0.125 0.000 2.002 105 K HA -0.139 4.181 4.320 0.000 0.000 0.209 105 K C 2.221 178.725 176.600 -0.160 0.000 1.048 105 K CA 1.746 57.962 56.287 -0.119 0.000 0.930 105 K CB -0.297 32.156 32.500 -0.077 0.000 0.714 105 K HN 0.147 nan 8.250 nan 0.000 0.438 106 S N 1.432 117.016 115.700 -0.193 0.000 2.380 106 S HA -0.142 4.328 4.470 0.000 0.000 0.229 106 S C 1.453 175.883 174.600 -0.284 0.000 1.043 106 S CA 1.408 59.477 58.200 -0.219 0.000 1.038 106 S CB -0.269 62.788 63.200 -0.239 0.000 0.872 106 S HN 0.315 nan 8.310 nan 0.000 0.456 107 N N 0.405 118.851 118.700 -0.424 0.000 2.280 107 N HA 0.131 4.871 4.740 0.000 0.000 0.192 107 N C 0.797 176.161 175.510 -0.244 0.000 1.109 107 N CA 0.579 53.383 53.050 -0.411 0.000 0.855 107 N CB 0.421 38.481 38.487 -0.712 0.000 0.974 107 N HN 0.474 nan 8.380 nan 0.000 0.482 108 G N 1.978 110.663 108.800 -0.191 0.000 2.370 108 G HA2 -0.259 3.701 3.960 0.000 0.000 0.293 108 G HA3 -0.259 3.701 3.960 0.000 0.000 0.293 108 G C -0.265 174.578 174.900 -0.096 0.000 0.992 108 G CA 0.073 45.099 45.100 -0.123 0.000 1.247 108 G HN 0.310 nan 8.290 nan 0.000 0.505 109 I N 1.127 121.640 120.570 -0.096 0.000 2.406 109 I HA 0.402 4.572 4.170 0.000 0.000 0.290 109 I C 0.721 176.807 176.117 -0.051 0.000 0.999 109 I CA -1.161 60.114 61.300 -0.040 0.000 1.124 109 I CB 1.321 39.314 38.000 -0.011 0.000 1.289 109 I HN 0.059 nan 8.210 nan 0.000 0.441 110 R N 4.433 124.916 120.500 -0.028 0.000 2.543 110 R HA 0.350 4.690 4.340 0.000 0.000 0.277 110 R C -0.738 175.482 176.300 -0.134 0.000 1.074 110 R CA -0.689 55.329 56.100 -0.136 0.000 1.076 110 R CB 0.943 31.146 30.300 -0.163 0.000 0.993 110 R HN 0.384 nan 8.270 nan 0.000 0.459 111 L N 3.897 124.946 121.223 -0.289 0.000 2.318 111 L HA 0.422 4.762 4.340 0.000 0.000 0.277 111 L C -1.389 175.283 176.870 -0.330 0.000 1.008 111 L CA -0.280 54.410 54.840 -0.249 0.000 0.846 111 L CB 0.552 42.400 42.059 -0.352 0.000 1.220 111 L HN 0.317 nan 8.230 nan 0.000 0.423 112 F N 3.423 123.254 119.950 -0.200 0.000 2.404 112 F HA 0.584 5.110 4.527 -0.002 0.000 0.339 112 F C 0.319 175.819 175.800 -0.500 0.000 1.105 112 F CA -0.244 57.545 58.000 -0.352 0.000 1.087 112 F CB 1.462 40.315 39.000 -0.245 0.000 1.143 112 F HN 0.511 nan 8.300 nan 0.000 0.491 113 Q N 3.497 122.957 119.800 -0.568 0.000 2.292 113 Q HA 0.477 4.817 4.340 0.000 0.000 0.270 113 Q C -2.092 173.461 176.000 -0.746 0.000 1.024 113 Q CA -0.542 54.965 55.803 -0.493 0.000 0.768 113 Q CB 1.028 29.662 28.738 -0.173 0.000 1.250 113 Q HN 0.592 nan 8.270 nan 0.000 0.447 114 F N 2.429 122.328 119.950 -0.086 0.000 2.453 114 F HA 0.393 4.919 4.527 -0.001 0.000 0.358 114 F C 0.845 176.552 175.800 -0.154 0.000 1.129 114 F CA -0.801 57.139 58.000 -0.100 0.000 1.200 114 F CB 1.325 40.277 39.000 -0.081 0.000 1.431 114 F HN 0.683 nan 8.300 nan 0.000 0.503 115 G N 3.299 112.064 108.800 -0.059 0.000 2.150 115 G HA2 0.264 4.224 3.960 0.000 0.000 0.250 115 G HA3 0.264 4.224 3.960 0.000 0.000 0.250 115 G C -0.249 174.620 174.900 -0.051 0.000 1.179 115 G CA -0.051 44.986 45.100 -0.104 0.000 0.934 115 G HN 0.586 nan 8.290 nan 0.000 0.453 116 I N 1.991 122.520 120.570 -0.070 0.000 2.411 116 I HA 0.141 4.311 4.170 0.000 0.000 0.284 116 I C 0.071 176.162 176.117 -0.043 0.000 1.012 116 I CA -0.851 60.417 61.300 -0.053 0.000 1.119 116 I CB 1.837 39.799 38.000 -0.063 0.000 1.261 116 I HN 0.410 nan 8.210 nan 0.000 0.448 117 E N 3.924 124.103 120.200 -0.035 0.000 2.608 117 E HA 0.109 4.459 4.350 0.000 0.000 0.259 117 E C 0.342 176.927 176.600 -0.025 0.000 0.951 117 E CA 0.457 56.844 56.400 -0.021 0.000 0.945 117 E CB 0.704 30.393 29.700 -0.019 0.000 0.916 117 E HN 0.690 nan 8.360 nan 0.000 0.477 118 G N 3.920 112.719 108.800 -0.002 0.000 2.547 118 G HA2 0.340 4.300 3.960 0.000 0.000 0.327 118 G HA3 0.340 4.300 3.960 0.000 0.000 0.327 118 G C -0.641 174.258 174.900 -0.002 0.000 1.118 118 G CA -0.596 44.509 45.100 0.008 0.000 1.022 118 G HN 0.467 nan 8.290 nan 0.000 0.464 119 N N 0.705 119.384 118.700 -0.036 0.000 2.525 119 N HA 0.466 5.206 4.740 0.000 0.000 0.288 119 N C -0.215 175.260 175.510 -0.059 0.000 1.242 119 N CA -0.734 52.294 53.050 -0.037 0.000 0.905 119 N CB 1.568 40.023 38.487 -0.054 0.000 1.258 119 N HN 0.292 nan 8.380 nan 0.000 0.551 120 K N 0.613 120.992 120.400 -0.034 0.000 2.118 120 K HA 0.098 4.418 4.320 0.000 0.000 0.267 120 K C 0.545 177.117 176.600 -0.047 0.000 0.991 120 K CA -0.422 55.838 56.287 -0.045 0.000 0.916 120 K CB 1.335 33.830 32.500 -0.008 0.000 1.041 120 K HN 0.526 nan 8.250 nan 0.000 0.455 121 E N 3.768 123.925 120.200 -0.071 0.000 2.246 121 E HA -0.262 4.088 4.350 0.000 0.000 0.232 121 E C -0.969 175.631 176.600 0.001 0.000 1.087 121 E CA 2.584 58.953 56.400 -0.052 0.000 0.964 121 E CB -1.080 28.597 29.700 -0.039 0.000 0.827 121 E HN 0.579 nan 8.360 nan 0.000 0.476 122 P HA -0.215 nan 4.420 nan 0.000 0.219 122 P C 0.475 177.880 177.300 0.174 0.000 1.159 122 P CA 1.642 64.792 63.100 0.083 0.000 0.944 122 P CB -0.173 31.574 31.700 0.078 0.000 0.792 123 F N -0.088 119.852 119.950 -0.017 0.000 2.610 123 F HA 0.463 4.990 4.527 0.000 0.000 0.355 123 F C -0.797 174.990 175.800 -0.021 0.000 1.140 123 F CA -1.287 56.705 58.000 -0.014 0.000 1.037 123 F CB 1.041 40.036 39.000 -0.008 0.000 1.287 123 F HN -0.340 nan 8.300 nan 0.000 0.457 124 V N 4.426 124.074 119.914 -0.443 0.000 2.994 124 V HA 0.587 4.707 4.120 0.000 0.000 0.318 124 V C -0.977 174.775 176.094 -0.570 0.000 1.085 124 V CA -0.893 61.158 62.300 -0.414 0.000 0.998 124 V CB 2.383 34.068 31.823 -0.230 0.000 1.063 124 V HN 0.689 nan 8.190 nan 0.000 0.447 125 N N 1.739 120.196 118.700 -0.406 0.000 2.697 125 N HA 0.392 5.132 4.740 0.000 0.000 0.271 125 N C -1.704 173.662 175.510 -0.241 0.000 1.149 125 N CA -0.352 52.502 53.050 -0.327 0.000 0.939 125 N CB 0.880 39.146 38.487 -0.368 0.000 1.534 125 N HN 0.433 nan 8.380 nan 0.000 0.556 126 I N 3.668 124.076 120.570 -0.271 0.000 2.342 126 I HA 0.377 4.547 4.170 0.000 0.000 0.291 126 I C -1.829 174.128 176.117 -0.267 0.000 1.010 126 I CA -1.913 59.146 61.300 -0.402 0.000 1.308 126 I CB 1.094 38.526 38.000 -0.946 0.000 1.400 126 I HN 0.435 nan 8.210 nan 0.000 0.488 127 P HA 0.079 nan 4.420 nan 0.000 0.274 127 P C 0.257 177.583 177.300 0.044 0.000 1.291 127 P CA -0.004 63.077 63.100 -0.031 0.000 0.815 127 P CB 0.513 32.199 31.700 -0.024 0.000 0.897 128 D N 1.921 122.438 120.400 0.194 0.000 2.149 128 D HA -0.237 4.403 4.640 0.000 0.000 0.198 128 D C 1.490 177.974 176.300 0.306 0.000 0.990 128 D CA 1.323 55.554 54.000 0.386 0.000 0.839 128 D CB -0.088 40.913 40.800 0.335 0.000 0.948 128 D HN 0.547 nan 8.370 nan 0.000 0.460 129 H N -0.153 118.971 119.070 0.090 0.000 2.253 129 H HA -0.077 4.479 4.556 0.000 0.000 0.299 129 H C 1.990 177.310 175.328 -0.014 0.000 1.064 129 H CA 1.245 57.316 56.048 0.038 0.000 1.264 129 H CB 0.171 29.948 29.762 0.026 0.000 1.371 129 H HN -0.019 nan 8.280 nan 0.000 0.493 130 K N 0.107 120.500 120.400 -0.012 0.000 2.127 130 K HA -0.166 4.154 4.320 0.000 0.000 0.208 130 K C 2.133 178.612 176.600 -0.202 0.000 1.047 130 K CA 1.409 57.600 56.287 -0.160 0.000 0.927 130 K CB 0.050 32.517 32.500 -0.056 0.000 0.716 130 K HN 0.323 nan 8.250 nan 0.000 0.450 131 I N 1.198 121.735 120.570 -0.054 0.000 2.202 131 I HA -0.166 4.004 4.170 0.000 0.000 0.242 131 I C 1.360 177.436 176.117 -0.068 0.000 1.091 131 I CA 1.165 62.436 61.300 -0.049 0.000 1.368 131 I CB -0.742 37.318 38.000 0.099 0.000 1.058 131 I HN 0.175 nan 8.210 nan 0.000 0.410 135 L N 0.896 121.991 121.223 -0.212 0.000 2.079 135 L HA -0.064 4.276 4.340 0.000 0.000 0.210 135 L C 2.110 178.922 176.870 -0.096 0.000 1.081 135 L CA 2.364 57.132 54.840 -0.120 0.000 0.752 135 L CB -0.390 41.630 42.059 -0.065 0.000 0.896 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 K N -0.639 119.695 120.400 -0.111 0.000 1.978 136 K HA -0.119 4.201 4.320 0.000 0.000 0.214 136 K C 2.047 178.593 176.600 -0.090 0.000 1.049 136 K CA 1.837 58.079 56.287 -0.074 0.000 0.939 136 K CB -0.825 31.639 32.500 -0.060 0.000 0.721 136 K HN 0.262 nan 8.250 nan 0.000 0.441 137 V N 2.054 121.886 119.914 -0.138 0.000 2.282 137 V HA -0.276 3.844 4.120 0.000 0.000 0.249 137 V C 2.520 178.509 176.094 -0.175 0.000 1.057 137 V CA 1.760 63.918 62.300 -0.237 0.000 1.032 137 V CB -0.604 30.927 31.823 -0.487 0.000 0.645 137 V HN 0.231 nan 8.190 nan 0.000 0.447 138 L N -0.298 120.855 121.223 -0.115 0.000 2.043 138 L HA -0.169 4.171 4.340 0.000 0.000 0.212 138 L C 2.155 179.077 176.870 0.086 0.000 1.075 138 L CA 1.892 56.722 54.840 -0.016 0.000 0.752 138 L CB -0.579 41.448 42.059 -0.054 0.000 0.891 138 L HN 0.243 nan 8.230 nan 0.000 0.432 139 L N -0.676 120.549 121.223 0.003 0.000 2.456 139 L HA -0.090 4.250 4.340 0.000 0.000 0.224 139 L C 0.475 177.312 176.870 -0.055 0.000 1.148 139 L CA 0.247 55.088 54.840 0.002 0.000 0.825 139 L CB -0.563 41.485 42.059 -0.019 0.000 0.937 139 L HN 0.276 nan 8.230 nan 0.000 0.450 140 D N 0.501 120.845 120.400 -0.094 0.000 2.336 140 D HA -0.022 4.618 4.640 0.000 0.000 0.249 140 D C 1.076 177.154 176.300 -0.369 0.000 1.213 140 D CA 0.050 53.957 54.000 -0.155 0.000 0.870 140 D CB 1.011 41.755 40.800 -0.095 0.000 1.076 140 D HN 0.093 nan 8.370 nan 0.000 0.483 141 E N 3.125 123.076 120.200 -0.415 0.000 2.171 141 E HA -0.227 4.123 4.350 0.000 0.000 0.197 141 E C 1.426 177.789 176.600 -0.395 0.000 0.997 141 E CA 1.094 57.133 56.400 -0.601 0.000 0.810 141 E CB 0.185 29.726 29.700 -0.265 0.000 0.738 141 E HN 0.560 nan 8.360 nan 0.000 0.467 142 K N 0.637 120.921 120.400 -0.193 0.000 2.113 142 K HA -0.122 4.198 4.320 0.000 0.000 0.208 142 K C 1.784 178.371 176.600 -0.021 0.000 1.047 142 K CA 1.119 57.363 56.287 -0.072 0.000 0.928 142 K CB -0.058 32.427 32.500 -0.024 0.000 0.716 142 K HN 0.038 nan 8.250 nan 0.000 0.446 143 N N 0.444 119.124 118.700 -0.033 0.000 2.459 143 N HA -0.055 4.685 4.740 0.000 0.000 0.181 143 N C -0.012 175.629 175.510 0.218 0.000 1.046 143 N CA 0.555 53.665 53.050 0.100 0.000 0.904 143 N CB -0.043 38.474 38.487 0.050 0.000 0.964 143 N HN 0.425 nan 8.380 nan 0.000 0.444 144 H N 0.650 119.744 119.070 0.039 0.000 2.629 144 H HA 0.170 4.725 4.556 -0.001 0.000 0.357 144 H C -2.073 173.300 175.328 0.075 0.000 1.121 144 H CA -1.819 54.261 56.048 0.052 0.000 1.406 144 H CB 0.391 30.166 29.762 0.021 0.000 1.456 144 H HN -0.032 nan 8.280 nan 0.000 0.579 145 P HA -0.004 nan 4.420 nan 0.000 0.271 145 P C -0.849 176.589 177.300 0.229 0.000 1.220 145 P CA 0.076 63.316 63.100 0.234 0.000 0.768 145 P CB 0.738 32.604 31.700 0.277 0.000 0.848 146 V N 4.529 124.539 119.914 0.159 0.000 2.715 146 V HA 0.457 4.577 4.120 0.000 0.000 0.310 146 V C -0.217 176.027 176.094 0.250 0.000 1.054 146 V CA -0.739 61.661 62.300 0.167 0.000 0.928 146 V CB 1.922 33.786 31.823 0.068 0.000 1.007 146 V HN 0.312 nan 8.190 nan 0.000 0.437 147 L N 5.289 126.665 121.223 0.256 0.000 2.343 147 L HA 0.646 4.986 4.340 0.000 0.000 0.278 147 L C -0.666 176.342 176.870 0.230 0.000 0.996 147 L CA 0.114 55.135 54.840 0.302 0.000 0.831 147 L CB 1.082 43.324 42.059 0.305 0.000 1.232 147 L HN 0.541 nan 8.230 nan 0.000 0.413 148 I N 5.493 126.165 120.570 0.171 0.000 2.353 148 I HA 0.467 4.637 4.170 0.000 0.000 0.293 148 I C -0.644 175.582 176.117 0.181 0.000 0.992 148 I CA -0.455 60.914 61.300 0.115 0.000 1.268 148 I CB 0.995 39.008 38.000 0.023 0.000 1.387 148 I HN 0.836 nan 8.210 nan 0.000 0.478 149 H N 4.604 123.730 119.070 0.094 0.000 3.064 149 H HA 0.666 5.222 4.556 -0.001 0.000 0.352 149 H C -0.937 174.476 175.328 0.142 0.000 1.260 149 H CA -1.014 55.082 56.048 0.081 0.000 1.160 149 H CB 1.157 30.945 29.762 0.044 0.000 1.879 149 H HN 0.738 nan 8.280 nan 0.000 0.544 150 C N 1.760 121.218 119.300 0.262 0.000 4.337 150 C HA 0.592 5.052 4.460 0.000 0.000 0.261 150 C C 1.554 176.816 174.990 0.454 0.000 4.123 150 C CA -0.067 59.104 59.018 0.255 0.000 1.751 150 C CB 0.585 28.400 27.740 0.126 0.000 4.928 150 C HN 0.995 nan 8.230 nan 0.000 0.515 151 K N 0.177 120.778 120.400 0.334 0.000 2.020 151 K HA 0.176 4.496 4.320 0.000 0.000 0.206 151 K C 1.991 178.732 176.600 0.234 0.000 1.038 151 K CA 1.113 57.605 56.287 0.343 0.000 0.947 151 K CB -0.077 32.559 32.500 0.227 0.000 0.744 151 K HN 0.540 nan 8.250 nan 0.000 0.442 152 R N -1.120 119.457 120.500 0.128 0.000 2.397 152 R HA 0.219 4.559 4.340 0.000 0.000 0.241 152 R C 0.096 176.406 176.300 0.017 0.000 0.914 152 R CA 0.544 56.680 56.100 0.060 0.000 1.071 152 R CB 1.257 31.563 30.300 0.011 0.000 1.116 152 R HN 0.504 nan 8.270 nan 0.000 0.524 153 G N 1.552 110.371 108.800 0.032 0.000 2.273 153 G HA2 -0.343 3.617 3.960 0.000 0.000 0.280 153 G HA3 -0.343 3.617 3.960 0.000 0.000 0.280 153 G C 0.491 175.320 174.900 -0.119 0.000 1.047 153 G CA 1.018 46.107 45.100 -0.018 0.000 0.869 153 G HN 0.357 nan 8.290 nan 0.000 0.502 154 K N -1.879 118.393 120.400 -0.214 0.000 2.309 154 K HA 0.198 4.518 4.320 0.000 0.000 0.210 154 K C 1.901 178.320 176.600 -0.302 0.000 1.114 154 K CA 0.788 56.849 56.287 -0.375 0.000 0.912 154 K CB 0.277 32.368 32.500 -0.682 0.000 1.198 154 K HN 0.543 nan 8.250 nan 0.000 0.471 155 H N 0.278 119.410 119.070 0.103 0.000 2.316 155 H HA 0.178 4.734 4.556 0.000 0.000 0.314 155 H C 2.140 177.535 175.328 0.112 0.000 1.057 155 H CA 0.447 56.605 56.048 0.182 0.000 1.402 155 H CB 0.111 29.944 29.762 0.118 0.000 1.443 155 H HN -0.063 nan 8.280 nan 0.000 0.559 156 R N 0.473 121.061 120.500 0.147 0.000 2.088 156 R HA -0.120 4.220 4.340 0.000 0.000 0.232 156 R C 2.360 178.673 176.300 0.023 0.000 1.136 156 R CA 2.150 58.277 56.100 0.045 0.000 0.926 156 R CB -0.640 29.678 30.300 0.030 0.000 0.837 156 R HN 0.248 nan 8.270 nan 0.000 0.429 157 T N -0.089 114.473 114.554 0.014 0.000 2.737 157 T HA -0.154 4.196 4.350 0.000 0.000 0.269 157 T C 1.821 176.508 174.700 -0.021 0.000 1.040 157 T CA 1.552 63.640 62.100 -0.020 0.000 1.142 157 T CB -0.559 68.283 68.868 -0.043 0.000 0.861 157 T HN 0.600 nan 8.240 nan 0.000 0.456 158 G N -0.228 108.599 108.800 0.044 0.000 2.432 158 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 158 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 158 G C 1.856 176.885 174.900 0.215 0.000 1.135 158 G CA 0.922 46.131 45.100 0.182 0.000 0.767 158 G HN 0.528 nan 8.290 nan 0.000 0.550 159 C N -0.395 118.982 119.300 0.129 0.000 2.476 159 C HA 0.091 4.551 4.460 0.000 0.000 0.278 159 C C 2.665 177.657 174.990 0.003 0.000 1.274 159 C CA 0.598 59.659 59.018 0.071 0.000 1.713 159 C CB -0.856 26.872 27.740 -0.019 0.000 2.039 159 C HN 0.448 nan 8.230 nan 0.000 0.484 160 L N 1.265 122.463 121.223 -0.041 0.000 1.990 160 L HA -0.123 4.217 4.340 0.000 0.000 0.213 160 L C 2.446 179.234 176.870 -0.136 0.000 1.072 160 L CA 2.101 56.881 54.840 -0.100 0.000 0.755 160 L CB -0.911 41.099 42.059 -0.081 0.000 0.889 160 L HN 0.223 nan 8.230 nan 0.000 0.432 161 V N 0.187 120.032 119.914 -0.114 0.000 2.594 161 V HA -0.197 3.923 4.120 0.000 0.000 0.253 161 V C 2.597 178.585 176.094 -0.177 0.000 1.069 161 V CA 1.571 63.776 62.300 -0.158 0.000 1.082 161 V CB -1.636 30.092 31.823 -0.159 0.000 0.680 161 V HN 0.664 nan 8.190 nan 0.000 0.469 162 G N -0.965 107.775 108.800 -0.099 0.000 2.402 162 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 162 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 162 G C 1.665 176.442 174.900 -0.205 0.000 1.162 162 G CA 1.288 46.334 45.100 -0.091 0.000 0.777 162 G HN 0.563 nan 8.290 nan 0.000 0.539 163 C N -0.030 119.091 119.300 -0.298 0.000 2.435 163 C HA 0.093 4.553 4.460 0.000 0.000 0.279 163 C C 2.651 177.444 174.990 -0.328 0.000 1.321 163 C CA 0.440 59.156 59.018 -0.502 0.000 1.752 163 C CB -0.923 26.216 27.740 -1.001 0.000 1.959 163 C HN 0.442 nan 8.230 nan 0.000 0.500 164 L N 1.555 122.608 121.223 -0.283 0.000 2.017 164 L HA -0.091 4.249 4.340 0.000 0.000 0.208 164 L C 2.620 179.307 176.870 -0.305 0.000 1.073 164 L CA 1.943 56.636 54.840 -0.246 0.000 0.745 164 L CB -0.693 41.220 42.059 -0.243 0.000 0.894 164 L HN 0.152 nan 8.230 nan 0.000 0.432 165 R N 0.156 120.395 120.500 -0.435 0.000 2.096 165 R HA -0.174 4.166 4.340 0.000 0.000 0.235 165 R C 2.294 178.376 176.300 -0.364 0.000 1.127 165 R CA 1.509 57.192 56.100 -0.696 0.000 0.968 165 R CB -0.789 28.998 30.300 -0.854 0.000 0.861 165 R HN 0.485 nan 8.270 nan 0.000 0.440 166 K N 0.830 121.108 120.400 -0.202 0.000 2.057 166 K HA -0.066 4.254 4.320 0.000 0.000 0.207 166 K C 2.218 178.803 176.600 -0.026 0.000 1.049 166 K CA 1.004 57.251 56.287 -0.068 0.000 0.931 166 K CB -0.119 32.362 32.500 -0.033 0.000 0.714 166 K HN 0.062 nan 8.250 nan 0.000 0.440 167 L N 0.802 121.997 121.223 -0.046 0.000 2.079 167 L HA -0.214 4.126 4.340 0.000 0.000 0.210 167 L C 2.100 178.962 176.870 -0.013 0.000 1.081 167 L CA 1.351 56.185 54.840 -0.010 0.000 0.752 167 L CB -0.251 41.796 42.059 -0.020 0.000 0.896 167 L HN 0.313 nan 8.230 nan 0.000 0.433 168 Q N 0.356 120.119 119.800 -0.063 0.000 2.466 168 Q HA -0.065 4.275 4.340 0.000 0.000 0.210 168 Q C -0.183 175.919 176.000 0.170 0.000 0.961 168 Q CA 0.104 55.913 55.803 0.009 0.000 0.953 168 Q CB 0.086 28.759 28.738 -0.109 0.000 1.011 168 Q HN 0.334 nan 8.270 nan 0.000 0.516 169 K N -0.838 119.640 120.400 0.130 0.000 3.161 169 K HA -0.171 4.149 4.320 0.000 0.000 0.270 169 K C -1.139 175.632 176.600 0.284 0.000 1.115 169 K CA 0.234 56.617 56.287 0.161 0.000 0.789 169 K CB -1.573 30.995 32.500 0.113 0.000 1.256 169 K HN 0.196 nan 8.250 nan 0.000 0.492 170 W N 1.091 122.364 121.300 -0.045 0.000 2.381 170 W HA 0.350 5.010 4.660 -0.000 0.000 0.329 170 W C 1.193 177.662 176.519 -0.083 0.000 1.157 170 W CA -1.553 55.759 57.345 -0.055 0.000 1.240 170 W CB 0.452 29.881 29.460 -0.053 0.000 1.199 170 W HN 0.325 nan 8.180 nan 0.000 0.579 171 C N 2.518 121.875 119.300 0.095 0.000 2.605 171 C HA 0.280 4.740 4.460 0.000 0.000 0.404 171 C C 1.810 176.753 174.990 -0.079 0.000 1.284 171 C CA -0.860 58.155 59.018 -0.006 0.000 2.199 171 C CB -0.601 27.118 27.740 -0.035 0.000 2.647 171 C HN 0.817 nan 8.230 nan 0.000 0.604 172 L N 1.991 123.079 121.223 -0.224 0.000 2.089 172 L HA -0.193 4.147 4.340 0.000 0.000 0.213 172 L C 2.868 179.376 176.870 -0.603 0.000 1.079 172 L CA 2.229 56.690 54.840 -0.632 0.000 0.758 172 L CB -1.113 40.526 42.059 -0.699 0.000 0.891 172 L HN 0.944 nan 8.230 nan 0.000 0.433 173 T N -1.040 113.395 114.554 -0.199 0.000 2.635 173 T HA -0.206 4.144 4.350 0.000 0.000 0.267 173 T C 2.138 176.865 174.700 0.046 0.000 1.040 173 T CA 1.908 64.007 62.100 -0.002 0.000 1.156 173 T CB -0.215 68.664 68.868 0.018 0.000 0.863 173 T HN 0.293 nan 8.240 nan 0.000 0.430 174 S N 0.781 116.495 115.700 0.023 0.000 2.368 174 S HA 0.052 4.522 4.470 0.000 0.000 0.224 174 S C 2.086 176.839 174.600 0.255 0.000 1.029 174 S CA 0.723 58.978 58.200 0.091 0.000 0.988 174 S CB -0.407 62.778 63.200 -0.025 0.000 0.838 174 S HN 0.393 nan 8.310 nan 0.000 0.462 175 I N 0.727 121.416 120.570 0.198 0.000 2.127 175 I HA -0.199 3.971 4.170 0.000 0.000 0.241 175 I C 1.952 178.227 176.117 0.264 0.000 1.075 175 I CA 1.303 62.716 61.300 0.189 0.000 1.334 175 I CB -0.476 37.486 38.000 -0.064 0.000 1.040 175 I HN 0.212 nan 8.210 nan 0.000 0.405 176 F N 1.161 121.223 119.950 0.185 0.000 2.095 176 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 176 F C 2.346 178.298 175.800 0.253 0.000 1.104 176 F CA 1.564 59.685 58.000 0.201 0.000 1.232 176 F CB -1.334 37.747 39.000 0.134 0.000 0.987 176 F HN 0.172 nan 8.300 nan 0.000 0.475 177 D N 0.093 120.723 120.400 0.383 0.000 2.116 177 D HA -0.236 4.404 4.640 0.000 0.000 0.193 177 D C 2.198 178.642 176.300 0.240 0.000 0.998 177 D CA 1.654 55.808 54.000 0.256 0.000 0.836 177 D CB -0.229 40.674 40.800 0.172 0.000 0.951 177 D HN 0.428 nan 8.370 nan 0.000 0.449 178 E N -1.560 118.819 120.200 0.298 0.000 2.077 178 E HA -0.251 4.099 4.350 0.000 0.000 0.193 178 E C 2.091 178.899 176.600 0.346 0.000 0.989 178 E CA 0.803 57.386 56.400 0.306 0.000 0.800 178 E CB -0.376 29.553 29.700 0.382 0.000 0.746 178 E HN 0.506 nan 8.360 nan 0.000 0.452 179 Y N 1.567 122.031 120.300 0.272 0.000 2.128 179 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 179 Y C 2.181 178.220 175.900 0.232 0.000 1.154 179 Y CA 2.277 60.533 58.100 0.259 0.000 1.149 179 Y CB -0.235 38.372 38.460 0.246 0.000 0.976 179 Y HN 0.086 nan 8.280 nan 0.000 0.505 180 Q N 0.022 119.901 119.800 0.132 0.000 2.170 180 Q HA -0.227 4.113 4.340 0.000 0.000 0.203 180 Q C 2.385 178.333 176.000 -0.085 0.000 0.976 180 Q CA 1.503 57.300 55.803 -0.010 0.000 0.858 180 Q CB -0.376 28.442 28.738 0.133 0.000 0.907 180 Q HN 0.527 nan 8.270 nan 0.000 0.433 181 R N 0.121 120.575 120.500 -0.076 0.000 2.139 181 R HA -0.162 4.178 4.340 0.000 0.000 0.243 181 R C 1.417 177.475 176.300 -0.403 0.000 1.145 181 R CA 1.333 57.284 56.100 -0.248 0.000 0.976 181 R CB 0.011 30.100 30.300 -0.352 0.000 0.866 181 R HN 0.175 nan 8.270 nan 0.000 0.449 182 F N -0.857 119.006 119.950 -0.146 0.000 2.437 182 F HA 0.267 4.794 4.527 0.000 0.000 0.288 182 F C 2.352 178.023 175.800 -0.214 0.000 1.085 182 F CA 0.601 58.504 58.000 -0.162 0.000 1.430 182 F CB -0.263 38.639 39.000 -0.163 0.000 1.120 182 F HN 0.052 nan 8.300 nan 0.000 0.556 183 A N 0.302 123.022 122.820 -0.167 0.000 1.968 183 A HA 0.307 4.627 4.320 0.000 0.000 0.217 183 A C 1.812 179.353 177.584 -0.071 0.000 1.169 183 A CA 1.168 53.088 52.037 -0.196 0.000 0.638 183 A CB -1.050 17.734 19.000 -0.360 0.000 0.812 183 A HN 0.448 nan 8.150 nan 0.000 0.446 184 A N -1.547 121.227 122.820 -0.077 0.000 5.479 184 A HA -0.127 4.193 4.320 0.000 0.000 0.301 184 A C 2.092 179.678 177.584 0.002 0.000 1.961 184 A CA 2.198 54.213 52.037 -0.037 0.000 0.716 184 A CB -1.963 17.017 19.000 -0.034 0.000 1.266 184 A HN 2.002 nan 8.150 nan 0.000 0.372 185 A N -1.827 121.000 122.820 0.011 0.000 2.032 185 A HA -0.078 4.242 4.320 0.000 0.000 0.221 185 A C 1.558 179.173 177.584 0.053 0.000 1.165 185 A CA 2.470 54.523 52.037 0.027 0.000 0.645 185 A CB -0.454 18.559 19.000 0.022 0.000 0.807 185 A HN 0.648 nan 8.150 nan 0.000 0.453 186 K N 0.110 120.557 120.400 0.079 0.000 2.437 186 K HA 0.336 4.656 4.320 0.000 0.000 0.198 186 K C 0.399 177.131 176.600 0.219 0.000 1.024 186 K CA 0.492 56.870 56.287 0.152 0.000 1.148 186 K CB -0.613 32.024 32.500 0.229 0.000 0.860 186 K HN 0.405 nan 8.250 nan 0.000 0.515 187 A N 2.810 125.714 122.820 0.141 0.000 2.484 187 A HA 0.088 4.408 4.320 0.000 0.000 0.268 187 A C 0.363 178.090 177.584 0.238 0.000 1.114 187 A CA -0.161 51.999 52.037 0.205 0.000 0.780 187 A CB -0.143 18.938 19.000 0.135 0.000 1.061 187 A HN 0.364 nan 8.150 nan 0.000 0.505 188 R N 2.522 123.207 120.500 0.309 0.000 2.474 188 R HA 0.504 4.844 4.340 0.000 0.000 0.295 188 R C 0.074 176.395 176.300 0.035 0.000 0.980 188 R CA -0.842 55.322 56.100 0.108 0.000 0.934 188 R CB 0.969 31.257 30.300 -0.021 0.000 1.101 188 R HN 0.208 nan 8.270 nan 0.000 0.469 189 V N 2.010 121.908 119.914 -0.027 0.000 2.332 189 V HA -0.280 3.840 4.120 0.000 0.000 0.248 189 V C 2.091 178.116 176.094 -0.114 0.000 1.055 189 V CA 2.418 64.661 62.300 -0.095 0.000 1.038 189 V CB -0.549 31.235 31.823 -0.065 0.000 0.651 189 V HN 0.921 nan 8.190 nan 0.000 0.450 190 S N 0.281 115.937 115.700 -0.073 0.000 2.368 190 S HA -0.301 4.169 4.470 0.000 0.000 0.226 190 S C 1.731 176.298 174.600 -0.054 0.000 1.044 190 S CA 1.983 60.148 58.200 -0.060 0.000 1.062 190 S CB -0.608 62.545 63.200 -0.079 0.000 0.931 190 S HN 0.652 nan 8.310 nan 0.000 0.440 191 D N 1.368 121.707 120.400 -0.101 0.000 2.106 191 D HA -0.148 4.492 4.640 0.000 0.000 0.191 191 D C 2.224 178.434 176.300 -0.150 0.000 0.997 191 D CA 1.303 55.225 54.000 -0.130 0.000 0.834 191 D CB -0.559 40.110 40.800 -0.219 0.000 0.956 191 D HN 0.549 nan 8.370 nan 0.000 0.448 192 Q N -0.147 119.434 119.800 -0.365 0.000 2.124 192 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 192 Q C 2.211 178.143 176.000 -0.113 0.000 0.977 192 Q CA 0.990 56.554 55.803 -0.399 0.000 0.850 192 Q CB -0.050 28.119 28.738 -0.948 0.000 0.901 192 Q HN 0.046 nan 8.270 nan 0.000 0.429 193 R N 0.949 121.396 120.500 -0.089 0.000 2.073 193 R HA -0.117 4.223 4.340 0.000 0.000 0.234 193 R C 0.747 177.110 176.300 0.104 0.000 1.134 193 R CA 0.844 56.956 56.100 0.020 0.000 0.952 193 R CB -0.865 29.441 30.300 0.010 0.000 0.850 193 R HN 0.154 nan 8.270 nan 0.000 0.433 197 I N 1.666 122.232 120.570 -0.008 0.000 3.883 197 I HA 0.194 4.364 4.170 0.000 0.000 0.326 197 I C 0.427 176.467 176.117 -0.128 0.000 1.283 197 I CA -0.243 61.022 61.300 -0.058 0.000 1.161 197 I CB 0.114 38.082 38.000 -0.053 0.000 1.012 197 I HN 0.022 nan 8.210 nan 0.000 0.421 198 F N 3.425 123.179 119.950 -0.326 0.000 2.557 198 F HA -0.021 4.506 4.527 -0.000 0.000 0.384 198 F C 0.729 176.407 175.800 -0.204 0.000 1.057 198 F CA -0.423 57.355 58.000 -0.371 0.000 1.169 198 F CB 0.055 38.800 39.000 -0.425 0.000 1.070 198 F HN -0.020 nan 8.300 nan 0.000 0.554 199 D N 5.838 125.795 120.400 -0.739 0.000 2.416 199 D HA 0.090 4.730 4.640 0.000 0.000 0.240 199 D C -0.561 175.378 176.300 -0.602 0.000 1.250 199 D CA -0.005 53.685 54.000 -0.517 0.000 0.967 199 D CB 0.334 40.903 40.800 -0.384 0.000 1.059 199 D HN 0.247 nan 8.370 nan 0.000 0.512 200 V N 3.898 123.638 119.914 -0.291 0.000 2.287 200 V HA 0.093 4.213 4.120 0.000 0.000 0.246 200 V C 0.734 176.769 176.094 -0.098 0.000 1.165 200 V CA 0.331 62.565 62.300 -0.109 0.000 1.088 200 V CB 0.338 32.197 31.823 0.059 0.000 1.242 200 V HN 0.564 nan 8.190 nan 0.000 0.497 201 S N 1.398 117.020 115.700 -0.129 0.000 2.900 201 S HA 0.215 4.685 4.470 0.000 0.000 0.253 201 S C 0.563 175.125 174.600 -0.063 0.000 1.029 201 S CA -0.019 58.129 58.200 -0.088 0.000 1.096 201 S CB 0.363 63.500 63.200 -0.105 0.000 1.067 201 S HN 0.753 nan 8.310 nan 0.000 0.610 202 S N 0.000 115.670 115.700 -0.049 0.000 2.498 202 S HA 0.000 4.470 4.470 0.000 0.000 0.327 202 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 202 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517