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 2aen_1_E DATA FIRST_RESID 60 DATA SEQUENCE TVEPVLDGPY QPTTFKPPND YWLLISSNTN GVVYESTNNN DFWTAVIAVE DATA SEQUENCE PHVSQTNRQY ILFGENKQFN VENNSDKWKF FEMFKGSSQG DFSNRRTLTS DATA SEQUENCE SNRLVGMLKY GGRVWTFHGE TPRATTDSSN TADLNNISII IHSEFYIIPR DATA SEQUENCE SQESKCNEYI NNGL 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.697 174.700 -0.004 0.000 1.109 60 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 60 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 61 V N 2.169 122.081 119.914 -0.004 0.000 2.443 61 V HA 0.685 4.805 4.120 0.000 0.000 0.293 61 V C -1.053 175.041 176.094 -0.000 0.000 1.021 61 V CA -0.565 61.734 62.300 -0.002 0.000 0.848 61 V CB 1.569 33.391 31.823 -0.002 0.000 0.998 61 V HN 0.941 nan 8.190 nan 0.000 0.424 62 E N 4.987 125.188 120.200 0.001 0.000 2.248 62 E HA 0.551 4.901 4.350 0.000 0.000 0.267 62 E C -2.409 174.197 176.600 0.010 0.000 0.877 62 E CA -1.680 54.724 56.400 0.006 0.000 0.759 62 E CB 2.210 31.913 29.700 0.006 0.000 1.182 62 E HN 0.531 nan 8.360 nan 0.000 0.418 63 P HA 0.209 nan 4.420 nan 0.000 0.272 63 P C -0.209 177.100 177.300 0.015 0.000 1.223 63 P CA -0.410 62.699 63.100 0.016 0.000 0.784 63 P CB 0.702 32.417 31.700 0.025 0.000 0.923 64 V N 2.315 122.228 119.914 -0.000 0.000 2.743 64 V HA 0.147 4.267 4.120 0.000 0.000 0.301 64 V C 1.192 177.273 176.094 -0.023 0.000 1.057 64 V CA -0.895 61.390 62.300 -0.026 0.000 1.006 64 V CB 0.994 32.796 31.823 -0.035 0.000 1.024 64 V HN 0.459 nan 8.190 nan 0.000 0.473 65 L N 2.044 123.217 121.223 -0.084 0.000 2.499 65 L HA 0.048 4.388 4.340 0.000 0.000 0.281 65 L C 0.576 177.490 176.870 0.075 0.000 1.234 65 L CA 0.136 54.943 54.840 -0.054 0.000 0.839 65 L CB 0.146 42.003 42.059 -0.336 0.000 1.104 65 L HN 0.702 nan 8.230 nan 0.000 0.500 66 D N 1.692 122.183 120.400 0.153 0.000 2.359 66 D HA 0.467 5.107 4.640 0.000 0.000 0.250 66 D C 0.116 176.551 176.300 0.225 0.000 1.264 66 D CA 0.790 54.892 54.000 0.169 0.000 0.911 66 D CB 0.297 41.236 40.800 0.232 0.000 1.056 66 D HN 0.644 nan 8.370 nan 0.000 0.499 67 G N 3.343 112.127 108.800 -0.027 0.000 2.351 67 G HA2 0.157 4.117 3.960 0.000 0.000 0.279 67 G HA3 0.157 4.117 3.960 0.000 0.000 0.279 67 G C -2.857 171.877 174.900 -0.278 0.000 1.297 67 G CA -0.892 44.010 45.100 -0.330 0.000 0.886 67 G HN 0.368 nan 8.290 nan 0.000 0.493 68 P HA 0.471 nan 4.420 nan 0.000 0.287 68 P C -1.131 175.764 177.300 -0.675 0.000 1.281 68 P CA -0.151 62.486 63.100 -0.772 0.000 0.781 68 P CB 0.431 31.726 31.700 -0.675 0.000 0.903 69 Y N 1.106 120.933 120.300 -0.788 0.000 2.411 69 Y HA 0.063 4.613 4.550 0.000 0.000 0.333 69 Y C 1.602 177.166 175.900 -0.561 0.000 1.186 69 Y CA 0.232 57.870 58.100 -0.769 0.000 1.381 69 Y CB 0.461 38.122 38.460 -1.332 0.000 1.273 69 Y HN 0.305 nan 8.280 nan 0.000 0.546 70 Q N 3.609 123.319 119.800 -0.150 0.000 2.317 70 Q HA 0.280 4.620 4.340 0.000 0.000 0.229 70 Q C -2.273 173.798 176.000 0.120 0.000 0.984 70 Q CA -2.220 53.562 55.803 -0.035 0.000 0.911 70 Q CB 0.129 28.841 28.738 -0.044 0.000 1.217 70 Q HN 0.397 nan 8.270 nan 0.000 0.501 71 P HA -0.013 nan 4.420 nan 0.000 0.264 71 P C -0.469 176.905 177.300 0.122 0.000 1.179 71 P CA 0.707 63.901 63.100 0.155 0.000 0.763 71 P CB 0.548 32.295 31.700 0.079 0.000 0.806 72 T N 0.951 115.579 114.554 0.123 0.000 2.733 72 T HA 0.433 4.783 4.350 0.000 0.000 0.312 72 T C -1.444 173.298 174.700 0.068 0.000 1.590 72 T CA -0.450 61.702 62.100 0.087 0.000 1.005 72 T CB 0.796 69.727 68.868 0.105 0.000 1.528 72 T HN 0.151 nan 8.240 nan 0.000 0.496 73 T N 2.563 117.161 114.554 0.074 0.000 2.779 73 T HA 0.709 5.059 4.350 0.000 0.000 0.280 73 T C -1.388 173.418 174.700 0.178 0.000 0.987 73 T CA -0.393 61.767 62.100 0.101 0.000 0.966 73 T CB 0.324 69.238 68.868 0.077 0.000 0.933 73 T HN 0.448 nan 8.240 nan 0.000 0.442 74 F N 2.018 121.945 119.950 -0.038 0.000 2.596 74 F HA 0.430 4.957 4.527 0.000 0.000 0.311 74 F C -0.827 174.934 175.800 -0.065 0.000 1.116 74 F CA -1.162 56.804 58.000 -0.056 0.000 0.957 74 F CB 1.555 40.495 39.000 -0.099 0.000 1.250 74 F HN 0.302 nan 8.300 nan 0.000 0.444 75 K N 6.957 127.266 120.400 -0.152 0.000 2.296 75 K HA 0.324 4.644 4.320 0.000 0.000 0.257 75 K C -2.584 173.582 176.600 -0.723 0.000 1.088 75 K CA -1.709 54.384 56.287 -0.323 0.000 0.980 75 K CB 0.869 33.276 32.500 -0.156 0.000 1.430 75 K HN 0.220 nan 8.250 nan 0.000 0.441 76 P HA 0.099 nan 4.420 nan 0.000 0.271 76 P C -2.434 174.545 177.300 -0.534 0.000 1.218 76 P CA -1.242 61.160 63.100 -1.163 0.000 0.780 76 P CB -0.015 31.246 31.700 -0.731 0.000 0.901 77 P HA 0.086 nan 4.420 nan 0.000 0.274 77 P C -0.430 176.860 177.300 -0.018 0.000 1.231 77 P CA -0.153 62.875 63.100 -0.119 0.000 0.790 77 P CB 0.504 32.181 31.700 -0.038 0.000 0.951 78 N N 1.641 120.344 118.700 0.006 0.000 2.416 78 N HA -0.017 4.723 4.740 0.000 0.000 0.246 78 N C 0.383 175.938 175.510 0.074 0.000 1.260 78 N CA 0.656 53.716 53.050 0.016 0.000 0.897 78 N CB -0.527 37.964 38.487 0.006 0.000 1.110 78 N HN 0.446 nan 8.380 nan 0.000 0.439 79 D N -0.534 119.842 120.400 -0.039 0.000 3.068 79 D HA -0.220 4.420 4.640 0.000 0.000 0.218 79 D C -1.082 174.966 176.300 -0.419 0.000 1.145 79 D CA 0.998 54.870 54.000 -0.214 0.000 0.896 79 D CB -1.718 38.964 40.800 -0.197 0.000 1.105 79 D HN 0.472 nan 8.370 nan 0.000 0.423 80 Y N -0.975 119.248 120.300 -0.127 0.000 2.361 80 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 80 Y C 0.112 175.971 175.900 -0.068 0.000 0.965 80 Y CA -1.123 56.956 58.100 -0.035 0.000 1.091 80 Y CB 0.880 39.369 38.460 0.047 0.000 1.182 80 Y HN -0.152 nan 8.280 nan 0.000 0.450 81 W N 4.959 126.369 121.300 0.184 0.000 2.253 81 W HA 0.418 5.078 4.660 0.000 0.000 0.322 81 W C -0.635 176.026 176.519 0.236 0.000 1.342 81 W CA -0.270 57.189 57.345 0.190 0.000 1.218 81 W CB 0.489 30.061 29.460 0.187 0.000 1.205 81 W HN 0.251 nan 8.180 nan 0.000 0.551 82 L N 5.752 127.247 121.223 0.454 0.000 2.264 82 L HA 0.338 4.678 4.340 0.000 0.000 0.289 82 L C -0.325 176.792 176.870 0.412 0.000 1.044 82 L CA -1.044 54.029 54.840 0.389 0.000 0.807 82 L CB 0.441 42.582 42.059 0.137 0.000 1.192 82 L HN 0.218 nan 8.230 nan 0.000 0.425 83 L N 6.058 127.531 121.223 0.417 0.000 2.277 83 L HA 0.508 4.848 4.340 0.000 0.000 0.284 83 L C -0.435 176.633 176.870 0.329 0.000 1.028 83 L CA 0.121 55.146 54.840 0.309 0.000 0.835 83 L CB 0.704 42.922 42.059 0.264 0.000 1.215 83 L HN 0.391 nan 8.230 nan 0.000 0.425 84 I N 3.379 124.075 120.570 0.208 0.000 2.354 84 I HA 0.313 4.483 4.170 0.000 0.000 0.292 84 I C 0.142 176.310 176.117 0.084 0.000 0.989 84 I CA -0.338 61.073 61.300 0.186 0.000 1.188 84 I CB 1.769 39.857 38.000 0.146 0.000 1.342 84 I HN 0.551 nan 8.210 nan 0.000 0.457 85 S N 4.857 120.614 115.700 0.096 0.000 2.461 85 S HA 0.275 4.745 4.470 0.000 0.000 0.322 85 S C -0.276 174.320 174.600 -0.007 0.000 1.063 85 S CA -0.437 57.784 58.200 0.034 0.000 1.120 85 S CB 0.721 63.985 63.200 0.107 0.000 0.968 85 S HN 0.621 nan 8.310 nan 0.000 0.467 86 S N 3.705 119.361 115.700 -0.073 0.000 2.489 86 S HA 0.320 4.790 4.470 0.000 0.000 0.277 86 S C 0.770 175.292 174.600 -0.129 0.000 1.230 86 S CA -0.688 57.480 58.200 -0.053 0.000 1.053 86 S CB 0.139 63.353 63.200 0.023 0.000 0.955 86 S HN 0.885 nan 8.310 nan 0.000 0.488 87 N N 3.273 121.928 118.700 -0.075 0.000 2.200 87 N HA 0.158 4.898 4.740 0.000 0.000 0.224 87 N C -0.140 175.352 175.510 -0.030 0.000 1.179 87 N CA -0.324 52.679 53.050 -0.078 0.000 0.877 87 N CB 0.721 39.197 38.487 -0.017 0.000 1.072 87 N HN 0.480 nan 8.380 nan 0.000 0.519 88 T N 0.081 114.627 114.554 -0.013 0.000 2.769 88 T HA 0.295 4.645 4.350 0.000 0.000 0.306 88 T C -1.634 173.202 174.700 0.226 0.000 1.400 88 T CA -0.720 61.460 62.100 0.133 0.000 1.007 88 T CB 0.851 69.800 68.868 0.135 0.000 1.392 88 T HN 0.306 nan 8.240 nan 0.000 0.500 89 N N 0.852 119.783 118.700 0.385 0.000 2.424 89 N HA 0.675 5.415 4.740 0.000 0.000 0.257 89 N C 0.724 176.377 175.510 0.239 0.000 1.250 89 N CA 0.707 53.992 53.050 0.391 0.000 0.946 89 N CB 0.367 39.039 38.487 0.309 0.000 1.175 89 N HN 1.288 nan 8.380 nan 0.000 0.477 90 G N -1.672 107.242 108.800 0.191 0.000 2.428 90 G HA2 -0.099 3.861 3.960 0.000 0.000 0.202 90 G HA3 -0.099 3.861 3.960 0.000 0.000 0.202 90 G C -1.387 173.450 174.900 -0.105 0.000 1.247 90 G CA -0.334 44.846 45.100 0.133 0.000 1.020 90 G HN 0.770 nan 8.290 nan 0.000 0.529 91 V N 1.342 121.153 119.914 -0.172 0.000 2.470 91 V HA 0.326 4.446 4.120 0.000 0.000 0.276 91 V C 1.651 177.474 176.094 -0.452 0.000 1.040 91 V CA 0.336 62.386 62.300 -0.417 0.000 1.008 91 V CB 0.922 32.453 31.823 -0.486 0.000 0.990 91 V HN 0.838 nan 8.190 nan 0.000 0.477 92 V N 4.957 124.665 119.914 -0.344 0.000 2.426 92 V HA 0.085 4.205 4.120 0.000 0.000 0.242 92 V C 0.308 176.343 176.094 -0.098 0.000 1.036 92 V CA 1.211 63.425 62.300 -0.143 0.000 1.044 92 V CB -0.432 31.377 31.823 -0.024 0.000 0.688 92 V HN 0.952 nan 8.190 nan 0.000 0.462 93 Y N -1.281 118.874 120.300 -0.242 0.000 2.656 93 Y HA 0.748 5.298 4.550 0.000 0.000 0.334 93 Y C -1.280 174.534 175.900 -0.144 0.000 1.179 93 Y CA -2.142 55.886 58.100 -0.120 0.000 1.050 93 Y CB 0.993 39.454 38.460 0.002 0.000 1.308 93 Y HN 0.079 nan 8.280 nan 0.000 0.456 94 E N 1.456 121.803 120.200 0.245 0.000 2.255 94 E HA 0.510 4.860 4.350 0.000 0.000 0.256 94 E C -1.519 175.305 176.600 0.373 0.000 0.887 94 E CA -0.912 55.514 56.400 0.044 0.000 0.782 94 E CB 2.044 31.488 29.700 -0.426 0.000 1.214 94 E HN 0.593 nan 8.360 nan 0.000 0.417 95 S N 2.682 118.768 115.700 0.644 0.000 2.519 95 S HA 0.647 5.117 4.470 0.000 0.000 0.309 95 S C -0.878 174.042 174.600 0.533 0.000 1.100 95 S CA -0.305 58.218 58.200 0.538 0.000 1.059 95 S CB 1.538 65.051 63.200 0.521 0.000 1.008 95 S HN 0.440 nan 8.310 nan 0.000 0.478 96 T N 2.349 117.057 114.554 0.256 0.000 2.840 96 T HA 0.401 4.751 4.350 0.000 0.000 0.317 96 T C -0.418 174.157 174.700 -0.210 0.000 1.401 96 T CA -0.633 61.363 62.100 -0.174 0.000 1.028 96 T CB 0.895 69.256 68.868 -0.845 0.000 1.317 96 T HN 0.685 nan 8.240 nan 0.000 0.495 97 N N 1.765 120.247 118.700 -0.364 0.000 2.203 97 N HA 0.163 4.904 4.740 0.000 0.000 0.207 97 N C 0.242 175.534 175.510 -0.363 0.000 1.130 97 N CA -0.112 52.768 53.050 -0.284 0.000 0.861 97 N CB -0.651 37.714 38.487 -0.203 0.000 1.005 97 N HN 0.769 nan 8.380 nan 0.000 0.507 98 N N -0.964 117.333 118.700 -0.673 0.000 2.708 98 N HA -0.265 4.475 4.740 0.000 0.000 0.249 98 N C -0.058 175.307 175.510 -0.241 0.000 1.097 98 N CA 1.029 53.804 53.050 -0.457 0.000 0.710 98 N CB -0.861 37.569 38.487 -0.095 0.000 1.032 98 N HN 0.519 nan 8.380 nan 0.000 0.551 99 N N -0.117 118.339 118.700 -0.406 0.000 3.481 99 N HA 0.035 4.775 4.740 0.000 0.000 0.239 99 N C -0.159 175.402 175.510 0.084 0.000 1.127 99 N CA 1.214 54.225 53.050 -0.066 0.000 1.180 99 N CB 0.235 38.678 38.487 -0.074 0.000 1.225 99 N HN 0.184 nan 8.380 nan 0.000 0.857 100 D N -1.044 119.369 120.400 0.022 0.000 2.556 100 D HA 0.188 4.828 4.640 0.000 0.000 0.237 100 D C -0.779 175.695 176.300 0.291 0.000 1.296 100 D CA -0.282 53.842 54.000 0.206 0.000 0.807 100 D CB -0.379 40.517 40.800 0.161 0.000 1.084 100 D HN 0.203 nan 8.370 nan 0.000 0.510 101 F N 1.048 120.922 119.950 -0.126 0.000 2.585 101 F HA 0.518 5.045 4.527 0.000 0.000 0.319 101 F C -1.903 173.723 175.800 -0.290 0.000 1.165 101 F CA -0.629 57.368 58.000 -0.003 0.000 0.949 101 F CB 1.392 40.406 39.000 0.023 0.000 1.218 101 F HN -0.139 nan 8.300 nan 0.000 0.453 102 W N 5.801 126.668 121.300 -0.722 0.000 2.715 102 W HA 0.424 5.084 4.660 0.000 0.000 0.331 102 W C -1.206 175.062 176.519 -0.419 0.000 1.031 102 W CA -0.739 56.265 57.345 -0.568 0.000 1.237 102 W CB 2.610 31.613 29.460 -0.762 0.000 1.378 102 W HN 0.320 nan 8.180 nan 0.000 0.454 103 T N 2.330 116.984 114.554 0.166 0.000 2.841 103 T HA 0.613 4.963 4.350 0.000 0.000 0.285 103 T C -0.457 174.513 174.700 0.450 0.000 0.991 103 T CA -0.341 61.948 62.100 0.314 0.000 0.966 103 T CB 1.805 70.843 68.868 0.283 0.000 0.962 103 T HN 0.402 nan 8.240 nan 0.000 0.438 104 A N 2.768 125.722 122.820 0.223 0.000 2.342 104 A HA 0.826 5.146 4.320 0.000 0.000 0.323 104 A C -0.613 176.772 177.584 -0.332 0.000 1.125 104 A CA -0.646 51.313 52.037 -0.130 0.000 0.785 104 A CB 1.135 19.987 19.000 -0.246 0.000 1.221 104 A HN 0.662 nan 8.150 nan 0.000 0.463 105 V N 3.838 123.399 119.914 -0.588 0.000 2.398 105 V HA 0.359 4.479 4.120 0.000 0.000 0.286 105 V C -0.658 175.223 176.094 -0.354 0.000 1.026 105 V CA -0.470 61.564 62.300 -0.443 0.000 0.868 105 V CB 1.257 32.733 31.823 -0.578 0.000 0.982 105 V HN 0.685 nan 8.190 nan 0.000 0.443 106 I N 4.251 124.667 120.570 -0.256 0.000 2.378 106 I HA 0.589 4.759 4.170 0.000 0.000 0.291 106 I C 0.514 176.615 176.117 -0.026 0.000 0.992 106 I CA -0.845 60.265 61.300 -0.317 0.000 1.154 106 I CB 1.449 39.071 38.000 -0.631 0.000 1.315 106 I HN 0.663 nan 8.210 nan 0.000 0.448 107 A N 6.886 129.714 122.820 0.013 0.000 2.301 107 A HA 0.708 5.028 4.320 0.000 0.000 0.298 107 A C -0.459 177.189 177.584 0.106 0.000 1.185 107 A CA -0.386 51.679 52.037 0.046 0.000 0.830 107 A CB 0.643 19.780 19.000 0.228 0.000 1.112 107 A HN 0.450 nan 8.150 nan 0.000 0.508 108 V N 4.463 124.397 119.914 0.033 0.000 2.483 108 V HA 0.284 4.404 4.120 0.000 0.000 0.297 108 V C 0.224 176.071 176.094 -0.412 0.000 1.027 108 V CA -0.848 61.426 62.300 -0.043 0.000 0.855 108 V CB 1.464 33.337 31.823 0.084 0.000 0.995 108 V HN 1.073 nan 8.190 nan 0.000 0.424 109 E N 5.712 125.428 120.200 -0.806 0.000 2.409 109 E HA 0.211 4.561 4.350 0.000 0.000 0.257 109 E C -2.673 173.400 176.600 -0.879 0.000 1.150 109 E CA -1.696 53.745 56.400 -1.598 0.000 0.942 109 E CB 0.172 29.175 29.700 -1.161 0.000 0.979 109 E HN 0.318 nan 8.360 nan 0.000 0.447 110 P HA -0.049 nan 4.420 nan 0.000 0.268 110 P C -0.667 176.493 177.300 -0.235 0.000 1.208 110 P CA 0.467 63.296 63.100 -0.452 0.000 0.777 110 P CB 0.095 31.611 31.700 -0.307 0.000 0.875 111 H N -1.784 117.189 119.070 -0.162 0.000 2.750 111 H HA -0.117 4.439 4.556 0.000 0.000 0.327 111 H C -0.779 174.487 175.328 -0.103 0.000 1.199 111 H CA 0.181 56.165 56.048 -0.107 0.000 1.149 111 H CB -1.962 27.748 29.762 -0.085 0.000 1.543 111 H HN 0.090 nan 8.280 nan 0.000 0.427 112 V N 2.051 121.940 119.914 -0.041 0.000 2.347 112 V HA 0.186 4.306 4.120 0.000 0.000 0.280 112 V C 0.778 176.864 176.094 -0.013 0.000 1.021 112 V CA -0.089 62.188 62.300 -0.038 0.000 0.847 112 V CB 1.727 33.507 31.823 -0.072 0.000 0.990 112 V HN 0.591 nan 8.190 nan 0.000 0.444 113 S N 3.948 119.648 115.700 0.001 0.000 2.585 113 S HA 0.304 4.774 4.470 0.000 0.000 0.273 113 S C -0.018 174.577 174.600 -0.008 0.000 1.339 113 S CA -0.545 57.657 58.200 0.003 0.000 1.028 113 S CB 0.866 64.069 63.200 0.006 0.000 0.906 113 S HN 0.721 nan 8.310 nan 0.000 0.528 114 Q N 0.830 120.626 119.800 -0.006 0.000 2.436 114 Q HA 0.231 4.571 4.340 0.000 0.000 0.326 114 Q C -0.192 175.801 176.000 -0.012 0.000 1.079 114 Q CA 1.209 57.005 55.803 -0.010 0.000 1.049 114 Q CB -0.335 28.399 28.738 -0.006 0.000 1.047 114 Q HN 0.874 nan 8.270 nan 0.000 0.386 115 T N 4.096 118.641 114.554 -0.014 0.000 2.886 115 T HA 0.306 4.656 4.350 0.000 0.000 0.330 115 T C -1.600 173.092 174.700 -0.014 0.000 1.488 115 T CA -0.897 61.194 62.100 -0.016 0.000 1.054 115 T CB 0.759 69.616 68.868 -0.019 0.000 1.348 115 T HN 0.681 nan 8.240 nan 0.000 0.489 116 N N 2.849 121.536 118.700 -0.022 0.000 2.422 116 N HA 0.373 5.113 4.740 0.000 0.000 0.264 116 N C -0.751 174.726 175.510 -0.054 0.000 1.063 116 N CA -0.063 52.971 53.050 -0.026 0.000 0.959 116 N CB 0.479 38.944 38.487 -0.036 0.000 1.087 116 N HN 0.522 nan 8.380 nan 0.000 0.483 117 R N 2.068 122.532 120.500 -0.060 0.000 2.670 117 R HA 0.283 4.623 4.340 0.000 0.000 0.289 117 R C -0.616 175.471 176.300 -0.355 0.000 0.965 117 R CA -0.773 55.193 56.100 -0.223 0.000 0.899 117 R CB 2.212 32.365 30.300 -0.245 0.000 1.173 117 R HN 0.548 nan 8.270 nan 0.000 0.456 118 Q N 2.312 121.818 119.800 -0.490 0.000 2.312 118 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 118 Q C -1.612 174.048 176.000 -0.568 0.000 0.995 118 Q CA -0.588 55.001 55.803 -0.357 0.000 0.853 118 Q CB 1.259 29.899 28.738 -0.163 0.000 1.300 118 Q HN 0.547 nan 8.270 nan 0.000 0.448 119 Y N 1.539 121.920 120.300 0.134 0.000 2.581 119 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 119 Y C -0.355 175.601 175.900 0.092 0.000 1.036 119 Y CA -1.244 56.909 58.100 0.089 0.000 1.042 119 Y CB 1.386 39.870 38.460 0.041 0.000 1.289 119 Y HN 0.427 nan 8.280 nan 0.000 0.471 120 I N 3.951 124.661 120.570 0.234 0.000 2.315 120 I HA 0.299 4.469 4.170 0.000 0.000 0.291 120 I C -0.796 175.398 176.117 0.127 0.000 1.006 120 I CA -0.350 61.051 61.300 0.168 0.000 1.265 120 I CB 0.504 38.583 38.000 0.132 0.000 1.387 120 I HN 0.432 nan 8.210 nan 0.000 0.475 121 L N 6.980 128.291 121.223 0.146 0.000 2.349 121 L HA 0.421 4.761 4.340 0.000 0.000 0.278 121 L C -0.342 176.687 176.870 0.265 0.000 0.996 121 L CA -0.772 54.103 54.840 0.059 0.000 0.825 121 L CB 1.066 43.190 42.059 0.107 0.000 1.243 121 L HN 0.465 nan 8.230 nan 0.000 0.412 122 F N 2.437 122.536 119.950 0.249 0.000 3.048 122 F HA -0.261 4.266 4.527 0.000 0.000 0.269 122 F C 1.501 177.419 175.800 0.196 0.000 0.960 122 F CA 0.915 59.072 58.000 0.261 0.000 0.909 122 F CB -1.770 37.454 39.000 0.372 0.000 0.837 122 F HN 0.907 nan 8.300 nan 0.000 0.768 123 G N -0.740 108.204 108.800 0.241 0.000 2.179 123 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 123 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 123 G C -0.020 174.977 174.900 0.161 0.000 0.977 123 G CA 0.299 45.507 45.100 0.180 0.000 0.641 123 G HN 0.555 nan 8.290 nan 0.000 0.533 124 E N 0.628 120.945 120.200 0.195 0.000 2.199 124 E HA 0.350 4.700 4.350 0.000 0.000 0.269 124 E C -0.349 176.345 176.600 0.156 0.000 0.899 124 E CA -0.902 55.594 56.400 0.160 0.000 0.772 124 E CB 0.871 30.675 29.700 0.173 0.000 1.155 124 E HN 0.229 nan 8.360 nan 0.000 0.408 125 N N 3.572 122.336 118.700 0.107 0.000 2.497 125 N HA 0.115 4.855 4.740 0.000 0.000 0.268 125 N C -0.756 174.802 175.510 0.079 0.000 1.171 125 N CA 0.392 53.496 53.050 0.090 0.000 0.948 125 N CB 0.719 39.234 38.487 0.046 0.000 1.069 125 N HN 0.314 nan 8.380 nan 0.000 0.460 126 K N 2.266 122.724 120.400 0.096 0.000 2.525 126 K HA 0.299 4.619 4.320 0.000 0.000 0.254 126 K C -0.733 175.808 176.600 -0.099 0.000 0.934 126 K CA -0.653 55.617 56.287 -0.028 0.000 0.802 126 K CB 2.351 34.840 32.500 -0.018 0.000 1.295 126 K HN 0.434 nan 8.250 nan 0.000 0.433 127 Q N 1.472 121.098 119.800 -0.291 0.000 2.235 127 Q HA 0.544 4.885 4.340 0.000 0.000 0.256 127 Q C -1.022 174.655 176.000 -0.538 0.000 0.951 127 Q CA -0.618 55.041 55.803 -0.241 0.000 0.890 127 Q CB 1.163 29.809 28.738 -0.154 0.000 1.279 127 Q HN 0.363 nan 8.270 nan 0.000 0.444 128 F N 0.429 120.382 119.950 0.004 0.000 2.576 128 F HA 0.325 4.852 4.527 0.000 0.000 0.313 128 F C 0.034 175.816 175.800 -0.029 0.000 1.078 128 F CA -1.151 56.854 58.000 0.009 0.000 0.921 128 F CB 1.432 40.463 39.000 0.051 0.000 1.232 128 F HN 0.328 nan 8.300 nan 0.000 0.459 129 N N 1.928 120.699 118.700 0.119 0.000 2.408 129 N HA 0.379 5.119 4.740 0.000 0.000 0.257 129 N C -1.002 174.515 175.510 0.012 0.000 1.064 129 N CA -0.004 53.072 53.050 0.043 0.000 0.952 129 N CB 1.576 40.072 38.487 0.014 0.000 1.093 129 N HN 0.246 nan 8.380 nan 0.000 0.490 130 V N 1.785 121.690 119.914 -0.014 0.000 2.555 130 V HA 0.451 4.571 4.120 0.000 0.000 0.302 130 V C 0.102 176.154 176.094 -0.070 0.000 1.038 130 V CA -0.696 61.552 62.300 -0.087 0.000 0.887 130 V CB 2.071 33.868 31.823 -0.043 0.000 0.991 130 V HN 0.602 nan 8.190 nan 0.000 0.434 131 E N 3.627 123.773 120.200 -0.090 0.000 2.343 131 E HA 0.489 4.839 4.350 0.000 0.000 0.278 131 E C -1.632 174.974 176.600 0.010 0.000 0.910 131 E CA -0.670 55.710 56.400 -0.032 0.000 0.757 131 E CB 2.053 31.745 29.700 -0.014 0.000 1.218 131 E HN 0.629 nan 8.360 nan 0.000 0.435 132 N N 3.103 121.797 118.700 -0.011 0.000 2.621 132 N HA 0.231 4.971 4.740 0.000 0.000 0.271 132 N C -1.367 174.075 175.510 -0.113 0.000 1.181 132 N CA -0.219 52.814 53.050 -0.028 0.000 0.805 132 N CB 0.564 39.014 38.487 -0.062 0.000 1.351 132 N HN 0.598 nan 8.380 nan 0.000 0.539 133 N N -0.108 118.535 118.700 -0.094 0.000 2.398 133 N HA -0.021 4.719 4.740 0.000 0.000 0.188 133 N C 0.332 175.642 175.510 -0.333 0.000 1.122 133 N CA -0.065 52.908 53.050 -0.128 0.000 0.866 133 N CB 0.355 38.830 38.487 -0.020 0.000 0.970 133 N HN 0.572 nan 8.380 nan 0.000 0.462 134 S N -0.429 115.063 115.700 -0.348 0.000 2.669 134 S HA 0.194 4.664 4.470 0.000 0.000 0.270 134 S C 0.419 174.680 174.600 -0.564 0.000 1.225 134 S CA -0.624 57.367 58.200 -0.349 0.000 0.991 134 S CB 1.269 64.366 63.200 -0.172 0.000 0.987 134 S HN -0.080 nan 8.310 nan 0.000 0.552 135 D N 0.389 120.620 120.400 -0.283 0.000 2.340 135 D HA 0.259 4.899 4.640 0.000 0.000 0.220 135 D C -0.095 176.164 176.300 -0.069 0.000 1.039 135 D CA 0.509 54.434 54.000 -0.125 0.000 0.866 135 D CB 0.068 40.892 40.800 0.040 0.000 0.913 135 D HN 0.448 nan 8.370 nan 0.000 0.523 136 K N -0.456 119.890 120.400 -0.090 0.000 2.208 136 K HA 0.289 4.609 4.320 0.000 0.000 0.247 136 K C -0.521 176.049 176.600 -0.050 0.000 0.953 136 K CA -0.916 55.377 56.287 0.009 0.000 0.837 136 K CB 1.484 34.006 32.500 0.037 0.000 1.131 136 K HN -0.125 nan 8.250 nan 0.000 0.431 137 W N 1.971 123.223 121.300 -0.080 0.000 2.148 137 W HA 0.095 4.755 4.660 0.000 0.000 0.347 137 W C 0.298 176.623 176.519 -0.324 0.000 1.288 137 W CA 0.291 57.503 57.345 -0.221 0.000 1.252 137 W CB 0.407 29.733 29.460 -0.222 0.000 1.156 137 W HN 0.191 nan 8.180 nan 0.000 0.580 138 K N 2.166 122.382 120.400 -0.307 0.000 2.378 138 K HA 0.485 4.805 4.320 0.000 0.000 0.252 138 K C -1.588 174.587 176.600 -0.707 0.000 0.931 138 K CA -0.976 55.037 56.287 -0.457 0.000 0.794 138 K CB 1.676 33.879 32.500 -0.495 0.000 1.181 138 K HN 0.147 nan 8.250 nan 0.000 0.425 139 F N 2.742 122.531 119.950 -0.269 0.000 2.445 139 F HA 0.403 4.930 4.527 0.000 0.000 0.348 139 F C -0.579 175.069 175.800 -0.254 0.000 1.125 139 F CA -0.723 57.199 58.000 -0.131 0.000 0.983 139 F CB 0.740 39.719 39.000 -0.034 0.000 1.198 139 F HN 0.316 nan 8.300 nan 0.000 0.436 140 F N 1.746 121.718 119.950 0.037 0.000 2.404 140 F HA 0.355 4.882 4.527 0.000 0.000 0.354 140 F C 0.420 176.188 175.800 -0.053 0.000 1.122 140 F CA -0.869 57.123 58.000 -0.014 0.000 1.080 140 F CB 1.062 40.004 39.000 -0.097 0.000 1.131 140 F HN 0.377 nan 8.300 nan 0.000 0.471 141 E N 4.366 124.662 120.200 0.159 0.000 2.194 141 E HA 0.277 4.627 4.350 0.000 0.000 0.284 141 E C -0.593 176.088 176.600 0.135 0.000 1.035 141 E CA -0.503 55.962 56.400 0.109 0.000 0.836 141 E CB 0.798 30.588 29.700 0.149 0.000 1.070 141 E HN 0.326 nan 8.360 nan 0.000 0.401 142 M N 3.749 123.392 119.600 0.070 0.000 2.101 142 M HA 0.340 4.820 4.480 0.000 0.000 0.340 142 M C -0.776 175.763 176.300 0.398 0.000 1.057 142 M CA -0.731 54.651 55.300 0.136 0.000 0.984 142 M CB 0.089 32.555 32.600 -0.223 0.000 1.560 142 M HN 0.416 nan 8.290 nan 0.000 0.435 143 F N 4.808 124.953 119.950 0.325 0.000 2.508 143 F HA 0.697 5.224 4.527 0.000 0.000 0.325 143 F C -0.559 175.341 175.800 0.166 0.000 1.090 143 F CA -0.599 57.531 58.000 0.217 0.000 0.945 143 F CB 1.254 40.281 39.000 0.046 0.000 1.156 143 F HN 0.593 nan 8.300 nan 0.000 0.463 144 K N 2.832 122.641 120.400 -0.984 0.000 2.435 144 K HA 0.710 5.030 4.320 0.000 0.000 0.251 144 K C -0.285 175.551 176.600 -1.274 0.000 0.954 144 K CA -0.897 54.749 56.287 -1.070 0.000 0.820 144 K CB 1.927 33.774 32.500 -1.089 0.000 1.292 144 K HN 0.662 nan 8.250 nan 0.000 0.436 145 G N 0.129 108.538 108.800 -0.651 0.000 3.126 145 G HA2 0.122 4.082 3.960 0.000 0.000 0.224 145 G HA3 0.122 4.082 3.960 0.000 0.000 0.224 145 G C -0.195 174.700 174.900 -0.008 0.000 1.142 145 G CA 0.195 45.195 45.100 -0.166 0.000 0.759 145 G HN 0.746 nan 8.290 nan 0.000 0.550 146 S N -1.781 113.720 115.700 -0.332 0.000 2.607 146 S HA 0.507 4.977 4.470 0.000 0.000 0.273 146 S C 0.916 174.877 174.600 -1.065 0.000 1.148 146 S CA 0.265 58.237 58.200 -0.381 0.000 0.833 146 S CB 1.533 64.598 63.200 -0.225 0.000 1.130 146 S HN -0.078 nan 8.310 nan 0.000 0.470 147 S N 0.888 116.100 115.700 -0.813 0.000 2.370 147 S HA -0.113 4.358 4.470 0.000 0.000 0.226 147 S C 1.293 175.513 174.600 -0.634 0.000 1.033 147 S CA 1.306 59.014 58.200 -0.820 0.000 1.011 147 S CB -0.487 62.568 63.200 -0.242 0.000 0.852 147 S HN 0.777 nan 8.310 nan 0.000 0.457 148 Q N 0.822 120.366 119.800 -0.426 0.000 2.222 148 Q HA 0.268 4.608 4.340 0.000 0.000 0.206 148 Q C 0.734 176.530 176.000 -0.340 0.000 0.877 148 Q CA -0.321 55.292 55.803 -0.316 0.000 0.958 148 Q CB 0.502 29.124 28.738 -0.193 0.000 1.075 148 Q HN 0.455 nan 8.270 nan 0.000 0.483 149 G N 0.400 108.909 108.800 -0.484 0.000 2.528 149 G HA2 0.219 4.179 3.960 0.000 0.000 0.289 149 G HA3 0.219 4.179 3.960 0.000 0.000 0.289 149 G C -0.666 173.959 174.900 -0.459 0.000 1.192 149 G CA -0.440 44.403 45.100 -0.428 0.000 0.921 149 G HN 0.009 nan 8.290 nan 0.000 0.512 150 D N -0.671 119.535 120.400 -0.324 0.000 2.225 150 D HA 0.400 5.040 4.640 0.000 0.000 0.249 150 D C -0.234 175.915 176.300 -0.252 0.000 1.052 150 D CA -0.025 53.833 54.000 -0.237 0.000 0.909 150 D CB 1.206 41.949 40.800 -0.095 0.000 1.186 150 D HN 0.130 nan 8.370 nan 0.000 0.431 151 F N 0.829 120.772 119.950 -0.011 0.000 2.418 151 F HA 0.277 4.804 4.527 0.000 0.000 0.341 151 F C 1.251 177.120 175.800 0.115 0.000 1.120 151 F CA -0.008 58.035 58.000 0.072 0.000 1.232 151 F CB 0.853 39.983 39.000 0.216 0.000 1.175 151 F HN 0.156 nan 8.300 nan 0.000 0.569 152 S N 1.522 117.441 115.700 0.365 0.000 2.595 152 S HA 0.312 4.782 4.470 0.000 0.000 0.281 152 S C -0.942 173.825 174.600 0.278 0.000 1.117 152 S CA -1.216 57.149 58.200 0.275 0.000 0.873 152 S CB 1.569 64.892 63.200 0.206 0.000 1.108 152 S HN 0.705 nan 8.310 nan 0.000 0.477 153 N N 0.734 119.561 118.700 0.212 0.000 2.415 153 N HA 0.139 4.879 4.740 0.000 0.000 0.250 153 N C 0.924 176.545 175.510 0.186 0.000 1.127 153 N CA -0.338 52.832 53.050 0.200 0.000 0.945 153 N CB 0.451 39.054 38.487 0.193 0.000 1.196 153 N HN 0.686 nan 8.380 nan 0.000 0.499 154 R N 3.064 123.673 120.500 0.181 0.000 2.100 154 R HA 0.108 4.448 4.340 0.000 0.000 0.220 154 R C 0.074 176.433 176.300 0.098 0.000 1.091 154 R CA 1.006 57.173 56.100 0.112 0.000 0.986 154 R CB 0.385 30.720 30.300 0.058 0.000 0.888 154 R HN 0.556 nan 8.270 nan 0.000 0.444 155 R N -1.155 119.425 120.500 0.134 0.000 2.710 155 R HA 0.318 4.658 4.340 0.000 0.000 0.270 155 R C -1.543 174.850 176.300 0.156 0.000 1.021 155 R CA -0.698 55.493 56.100 0.151 0.000 0.889 155 R CB 2.519 32.885 30.300 0.110 0.000 1.243 155 R HN -0.046 nan 8.270 nan 0.000 0.464 156 T N 1.637 116.272 114.554 0.136 0.000 2.916 156 T HA 0.405 4.755 4.350 0.000 0.000 0.298 156 T C -1.575 173.150 174.700 0.042 0.000 1.031 156 T CA -0.653 61.438 62.100 -0.015 0.000 0.993 156 T CB 1.806 70.572 68.868 -0.170 0.000 1.045 156 T HN 0.273 nan 8.240 nan 0.000 0.454 157 L N 2.970 124.217 121.223 0.040 0.000 2.298 157 L HA 0.622 4.962 4.340 0.000 0.000 0.284 157 L C -0.357 176.564 176.870 0.086 0.000 1.013 157 L CA 0.087 54.999 54.840 0.119 0.000 0.824 157 L CB 1.299 43.482 42.059 0.207 0.000 1.221 157 L HN 0.640 nan 8.230 nan 0.000 0.418 158 T N 3.554 118.131 114.554 0.040 0.000 2.749 158 T HA 0.569 4.919 4.350 0.000 0.000 0.287 158 T C -0.526 174.235 174.700 0.102 0.000 0.970 158 T CA -0.306 61.810 62.100 0.027 0.000 0.980 158 T CB 0.820 69.672 68.868 -0.027 0.000 0.924 158 T HN 0.610 nan 8.240 nan 0.000 0.456 159 S N 1.380 117.190 115.700 0.183 0.000 2.572 159 S HA 0.391 4.861 4.470 0.000 0.000 0.274 159 S C 0.982 175.722 174.600 0.233 0.000 1.150 159 S CA -0.624 57.699 58.200 0.204 0.000 0.944 159 S CB 1.259 64.620 63.200 0.269 0.000 1.071 159 S HN 0.646 nan 8.310 nan 0.000 0.479 160 S N 3.401 119.194 115.700 0.154 0.000 2.603 160 S HA 0.119 4.589 4.470 0.000 0.000 0.220 160 S C 0.698 175.376 174.600 0.131 0.000 0.967 160 S CA 0.088 58.385 58.200 0.161 0.000 0.920 160 S CB -0.304 62.958 63.200 0.103 0.000 0.773 160 S HN 0.697 nan 8.310 nan 0.000 0.529 161 N N 1.413 120.168 118.700 0.092 0.000 2.197 161 N HA 0.206 4.946 4.740 0.000 0.000 0.201 161 N C -0.202 175.288 175.510 -0.033 0.000 1.148 161 N CA 0.012 53.073 53.050 0.019 0.000 0.883 161 N CB 0.108 38.589 38.487 -0.011 0.000 1.012 161 N HN 0.365 nan 8.380 nan 0.000 0.507 162 R N 0.217 120.715 120.500 -0.002 0.000 3.656 162 R HA -0.126 4.214 4.340 0.000 0.000 0.297 162 R C -0.882 175.252 176.300 -0.277 0.000 1.166 162 R CA 0.514 56.561 56.100 -0.088 0.000 0.799 162 R CB -2.160 27.994 30.300 -0.244 0.000 1.285 162 R HN 0.200 nan 8.270 nan 0.000 0.477 163 L N 0.468 121.506 121.223 -0.308 0.000 2.346 163 L HA 0.711 5.051 4.340 0.000 0.000 0.276 163 L C 0.495 177.126 176.870 -0.397 0.000 1.006 163 L CA -1.181 53.481 54.840 -0.296 0.000 0.817 163 L CB 2.008 43.964 42.059 -0.171 0.000 1.272 163 L HN -0.063 nan 8.230 nan 0.000 0.421 164 V N -0.846 118.884 119.914 -0.306 0.000 3.046 164 V HA 1.028 5.148 4.120 0.000 0.000 0.316 164 V C -0.098 176.036 176.094 0.067 0.000 1.104 164 V CA -0.484 61.731 62.300 -0.143 0.000 1.006 164 V CB 1.778 33.530 31.823 -0.118 0.000 1.058 164 V HN 0.756 nan 8.190 nan 0.000 0.440 165 G N 2.243 111.199 108.800 0.259 0.000 2.542 165 G HA2 0.679 4.639 3.960 0.000 0.000 0.311 165 G HA3 0.679 4.639 3.960 0.000 0.000 0.311 165 G C -1.177 174.155 174.900 0.721 0.000 1.298 165 G CA -0.734 44.661 45.100 0.492 0.000 0.973 165 G HN 0.831 nan 8.290 nan 0.000 0.487 166 M N 2.293 122.282 119.600 0.647 0.000 2.267 166 M HA 0.622 5.102 4.480 0.000 0.000 0.289 166 M C -2.241 174.107 176.300 0.080 0.000 1.043 166 M CA -0.957 54.552 55.300 0.348 0.000 0.928 166 M CB 1.838 34.466 32.600 0.046 0.000 1.613 166 M HN 0.534 nan 8.290 nan 0.000 0.450 167 L N 4.856 125.912 121.223 -0.280 0.000 2.408 167 L HA 0.612 4.952 4.340 0.000 0.000 0.268 167 L C -1.381 175.366 176.870 -0.206 0.000 0.986 167 L CA -0.189 54.298 54.840 -0.588 0.000 0.820 167 L CB 1.993 43.081 42.059 -1.619 0.000 1.303 167 L HN 0.692 nan 8.230 nan 0.000 0.411 168 K N 4.757 125.063 120.400 -0.156 0.000 2.234 168 K HA 0.560 4.880 4.320 0.000 0.000 0.277 168 K C -1.795 174.828 176.600 0.039 0.000 1.038 168 K CA -0.433 55.825 56.287 -0.049 0.000 0.888 168 K CB 1.321 33.754 32.500 -0.112 0.000 1.091 168 K HN 0.560 nan 8.250 nan 0.000 0.467 169 Y N -0.175 120.133 120.300 0.012 0.000 2.409 169 Y HA 0.335 4.885 4.550 0.000 0.000 0.321 169 Y C 0.172 176.168 175.900 0.161 0.000 1.209 169 Y CA -0.311 57.771 58.100 -0.031 0.000 1.086 169 Y CB 1.516 39.790 38.460 -0.311 0.000 1.320 169 Y HN 0.741 nan 8.280 nan 0.000 0.440 170 G N 2.857 111.263 108.800 -0.657 0.000 2.249 170 G HA2 0.108 4.068 3.960 0.000 0.000 0.273 170 G HA3 0.108 4.068 3.960 0.000 0.000 0.273 170 G C 1.176 175.927 174.900 -0.248 0.000 1.036 170 G CA 1.198 45.922 45.100 -0.626 0.000 0.824 170 G HN 2.369 nan 8.290 nan 0.000 0.504 171 G N -1.885 106.815 108.800 -0.167 0.000 2.155 171 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 171 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 171 G C 0.384 175.196 174.900 -0.146 0.000 0.983 171 G CA 1.351 46.371 45.100 -0.133 0.000 0.676 171 G HN 1.142 nan 8.290 nan 0.000 0.528 172 R N -1.448 118.975 120.500 -0.128 0.000 2.867 172 R HA 0.673 5.014 4.340 0.000 0.000 0.268 172 R C -0.721 175.452 176.300 -0.211 0.000 1.014 172 R CA -0.922 55.029 56.100 -0.247 0.000 0.946 172 R CB 2.073 32.094 30.300 -0.465 0.000 1.208 172 R HN 0.077 nan 8.270 nan 0.000 0.477 173 V N 1.356 121.067 119.914 -0.339 0.000 2.427 173 V HA 0.376 4.496 4.120 0.000 0.000 0.286 173 V C -1.061 174.888 176.094 -0.240 0.000 1.034 173 V CA -0.548 61.626 62.300 -0.210 0.000 0.893 173 V CB 0.918 32.571 31.823 -0.283 0.000 0.982 173 V HN 0.577 nan 8.190 nan 0.000 0.452 174 W N 2.685 123.928 121.300 -0.095 0.000 2.666 174 W HA 0.749 5.409 4.660 0.000 0.000 0.334 174 W C 0.295 176.892 176.519 0.129 0.000 1.051 174 W CA -0.475 56.855 57.345 -0.025 0.000 1.224 174 W CB 1.909 31.312 29.460 -0.094 0.000 1.405 174 W HN 0.670 nan 8.180 nan 0.000 0.513 175 T N -1.604 113.211 114.554 0.434 0.000 2.838 175 T HA 0.712 5.062 4.350 0.000 0.000 0.292 175 T C -1.293 173.636 174.700 0.381 0.000 1.113 175 T CA -0.905 61.506 62.100 0.519 0.000 1.008 175 T CB 1.449 70.553 68.868 0.394 0.000 1.259 175 T HN 0.053 nan 8.240 nan 0.000 0.520 176 F N 1.641 121.784 119.950 0.321 0.000 2.404 176 F HA 0.643 5.170 4.527 0.000 0.000 0.339 176 F C 0.885 176.852 175.800 0.278 0.000 1.105 176 F CA -0.186 57.958 58.000 0.240 0.000 1.087 176 F CB 1.207 40.255 39.000 0.081 0.000 1.143 176 F HN 0.983 nan 8.300 nan 0.000 0.491 177 H N -0.006 119.210 119.070 0.243 0.000 2.960 177 H HA 0.887 5.443 4.556 0.000 0.000 0.338 177 H C 0.162 175.568 175.328 0.130 0.000 1.261 177 H CA -0.911 55.233 56.048 0.160 0.000 1.136 177 H CB 1.748 31.580 29.762 0.117 0.000 1.875 177 H HN 0.887 nan 8.280 nan 0.000 0.550 178 G N 0.115 108.825 108.800 -0.149 0.000 2.466 178 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 178 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 178 G C -0.891 173.985 174.900 -0.039 0.000 1.237 178 G CA -0.021 44.969 45.100 -0.183 0.000 0.954 178 G HN 0.970 nan 8.290 nan 0.000 0.580 179 E N 0.122 120.306 120.200 -0.026 0.000 2.256 179 E HA 0.572 4.922 4.350 0.000 0.000 0.268 179 E C 0.604 177.214 176.600 0.017 0.000 0.877 179 E CA -0.049 56.354 56.400 0.004 0.000 0.757 179 E CB 1.287 30.984 29.700 -0.006 0.000 1.183 179 E HN 0.977 nan 8.360 nan 0.000 0.418 180 T N 1.613 116.185 114.554 0.030 0.000 2.932 180 T HA 0.183 4.533 4.350 0.000 0.000 0.312 180 T C -1.644 173.065 174.700 0.015 0.000 1.071 180 T CA -1.052 61.061 62.100 0.021 0.000 1.128 180 T CB 0.958 69.841 68.868 0.024 0.000 0.984 180 T HN 0.349 nan 8.240 nan 0.000 0.549 181 P HA 0.261 nan 4.420 nan 0.000 0.249 181 P C 0.147 177.449 177.300 0.004 0.000 1.583 181 P CA -0.293 62.806 63.100 -0.001 0.000 0.988 181 P CB 0.121 31.817 31.700 -0.007 0.000 1.530 182 R N -0.232 120.275 120.500 0.012 0.000 2.652 182 R HA 0.447 4.787 4.340 0.000 0.000 0.372 182 R C 0.407 176.728 176.300 0.035 0.000 1.104 182 R CA -0.424 55.687 56.100 0.019 0.000 1.072 182 R CB 0.835 31.139 30.300 0.007 0.000 1.367 182 R HN 0.078 nan 8.270 nan 0.000 0.577 183 A N 1.488 124.347 122.820 0.066 0.000 2.445 183 A HA 0.299 4.619 4.320 0.000 0.000 0.242 183 A C 0.654 178.374 177.584 0.226 0.000 1.075 183 A CA 0.232 52.349 52.037 0.134 0.000 0.777 183 A CB 0.322 19.437 19.000 0.191 0.000 1.013 183 A HN 0.319 nan 8.150 nan 0.000 0.493 184 T N -1.171 113.505 114.554 0.203 0.000 2.907 184 T HA 0.731 5.081 4.350 0.000 0.000 0.290 184 T C 0.028 174.783 174.700 0.091 0.000 1.066 184 T CA -0.042 62.146 62.100 0.147 0.000 1.012 184 T CB 1.163 70.099 68.868 0.113 0.000 1.184 184 T HN 1.150 nan 8.240 nan 0.000 0.522 185 T N -0.687 113.803 114.554 -0.107 0.000 2.913 185 T HA 0.645 4.995 4.350 0.000 0.000 0.287 185 T C -0.882 173.923 174.700 0.175 0.000 1.008 185 T CA -0.500 61.537 62.100 -0.104 0.000 1.067 185 T CB 1.158 69.964 68.868 -0.105 0.000 0.996 185 T HN 0.822 nan 8.240 nan 0.000 0.513 186 D N -0.431 120.051 120.400 0.136 0.000 2.602 186 D HA 0.539 5.179 4.640 0.000 0.000 0.236 186 D C -1.070 175.113 176.300 -0.196 0.000 1.209 186 D CA -0.434 53.526 54.000 -0.067 0.000 0.831 186 D CB 2.343 42.860 40.800 -0.472 0.000 1.478 186 D HN 0.810 nan 8.370 nan 0.000 0.438 187 S N 0.361 115.744 115.700 -0.530 0.000 2.568 187 S HA 0.882 5.352 4.470 0.000 0.000 0.302 187 S C -0.913 173.366 174.600 -0.534 0.000 1.082 187 S CA -0.643 56.996 58.200 -0.934 0.000 1.009 187 S CB 1.665 63.781 63.200 -1.807 0.000 1.069 187 S HN 0.245 nan 8.310 nan 0.000 0.500 188 S N 1.296 116.722 115.700 -0.457 0.000 2.521 188 S HA 0.462 4.932 4.470 0.000 0.000 0.295 188 S C -0.548 173.911 174.600 -0.234 0.000 1.098 188 S CA -0.906 57.143 58.200 -0.253 0.000 0.999 188 S CB 0.908 64.087 63.200 -0.036 0.000 1.034 188 S HN 0.813 nan 8.310 nan 0.000 0.483 189 N N 0.989 119.591 118.700 -0.163 0.000 2.513 189 N HA 0.557 5.297 4.740 0.000 0.000 0.274 189 N C -0.357 175.134 175.510 -0.032 0.000 1.189 189 N CA 0.024 53.001 53.050 -0.120 0.000 0.975 189 N CB 0.914 39.347 38.487 -0.090 0.000 1.157 189 N HN 0.499 nan 8.380 nan 0.000 0.465 190 T N -1.076 113.438 114.554 -0.065 0.000 2.942 190 T HA 0.461 4.811 4.350 0.000 0.000 0.327 190 T C -0.307 174.362 174.700 -0.051 0.000 1.360 190 T CA -0.510 61.575 62.100 -0.024 0.000 1.055 190 T CB 1.225 70.026 68.868 -0.112 0.000 1.261 190 T HN 0.436 nan 8.240 nan 0.000 0.485 191 A N 2.005 124.812 122.820 -0.021 0.000 2.208 191 A HA 0.322 4.642 4.320 0.000 0.000 0.209 191 A C 0.720 178.273 177.584 -0.052 0.000 1.161 191 A CA 0.625 52.642 52.037 -0.032 0.000 0.782 191 A CB -0.120 18.873 19.000 -0.010 0.000 0.816 191 A HN 0.676 nan 8.150 nan 0.000 0.477 192 D N -0.794 119.563 120.400 -0.072 0.000 2.621 192 D HA 0.201 4.841 4.640 0.000 0.000 0.274 192 D C 0.460 176.679 176.300 -0.134 0.000 1.215 192 D CA -0.431 53.516 54.000 -0.089 0.000 0.810 192 D CB 0.158 40.912 40.800 -0.076 0.000 1.248 192 D HN -0.003 nan 8.370 nan 0.000 0.517 193 L N 2.341 123.476 121.223 -0.146 0.000 2.093 193 L HA 0.025 4.365 4.340 0.000 0.000 0.208 193 L C 1.446 178.216 176.870 -0.167 0.000 1.085 193 L CA 1.605 56.333 54.840 -0.188 0.000 0.755 193 L CB -0.315 41.646 42.059 -0.164 0.000 0.904 193 L HN 0.185 nan 8.230 nan 0.000 0.435 194 N N 0.054 118.677 118.700 -0.127 0.000 2.188 194 N HA -0.127 4.613 4.740 0.000 0.000 0.184 194 N C 1.152 176.592 175.510 -0.116 0.000 1.018 194 N CA 1.152 54.134 53.050 -0.113 0.000 0.858 194 N CB -0.481 37.956 38.487 -0.084 0.000 0.989 194 N HN 0.421 nan 8.380 nan 0.000 0.426 195 N N 0.646 119.278 118.700 -0.112 0.000 2.370 195 N HA 0.097 4.837 4.740 0.000 0.000 0.198 195 N C -0.155 175.284 175.510 -0.120 0.000 1.156 195 N CA 0.007 52.995 53.050 -0.103 0.000 0.839 195 N CB 0.586 39.020 38.487 -0.088 0.000 0.989 195 N HN 0.288 nan 8.380 nan 0.000 0.468 196 I N 0.976 121.457 120.570 -0.149 0.000 2.436 196 I HA -0.025 4.145 4.170 0.000 0.000 0.289 196 I C 0.562 176.607 176.117 -0.119 0.000 1.083 196 I CA 0.202 61.415 61.300 -0.144 0.000 1.372 196 I CB 0.569 38.436 38.000 -0.221 0.000 1.408 196 I HN -0.118 nan 8.210 nan 0.000 0.516 197 S N 7.799 123.465 115.700 -0.058 0.000 2.472 197 S HA 0.635 5.105 4.470 0.000 0.000 0.303 197 S C -0.728 173.893 174.600 0.034 0.000 1.099 197 S CA -0.704 57.480 58.200 -0.028 0.000 1.077 197 S CB 1.294 64.498 63.200 0.007 0.000 1.031 197 S HN 0.530 nan 8.310 nan 0.000 0.487 198 I N 5.245 125.824 120.570 0.015 0.000 2.436 198 I HA 0.515 4.685 4.170 0.000 0.000 0.289 198 I C -1.282 174.880 176.117 0.074 0.000 1.010 198 I CA -1.209 60.115 61.300 0.040 0.000 1.098 198 I CB 1.227 39.159 38.000 -0.114 0.000 1.266 198 I HN 0.681 nan 8.210 nan 0.000 0.434 199 I N 8.501 129.153 120.570 0.136 0.000 2.301 199 I HA 0.297 4.467 4.170 0.000 0.000 0.292 199 I C -0.366 175.886 176.117 0.225 0.000 1.046 199 I CA -0.264 61.120 61.300 0.139 0.000 1.282 199 I CB 0.690 38.773 38.000 0.137 0.000 1.409 199 I HN 0.387 nan 8.210 nan 0.000 0.484 200 I N 6.027 126.677 120.570 0.133 0.000 2.312 200 I HA 0.183 4.353 4.170 0.000 0.000 0.290 200 I C 1.102 177.353 176.117 0.223 0.000 1.008 200 I CA -0.350 61.036 61.300 0.143 0.000 1.226 200 I CB 0.760 38.670 38.000 -0.149 0.000 1.371 200 I HN 0.617 nan 8.210 nan 0.000 0.468 201 H N 3.179 122.300 119.070 0.085 0.000 2.548 201 H HA 0.216 4.773 4.556 0.000 0.000 0.265 201 H C 0.216 175.593 175.328 0.081 0.000 0.969 201 H CA -0.080 56.014 56.048 0.075 0.000 1.155 201 H CB 0.694 30.494 29.762 0.063 0.000 1.394 201 H HN 0.490 nan 8.280 nan 0.000 0.570 202 S N 0.284 116.115 115.700 0.219 0.000 2.632 202 S HA 0.132 4.602 4.470 0.000 0.000 0.289 202 S C -0.452 174.261 174.600 0.190 0.000 1.115 202 S CA -1.078 57.217 58.200 0.158 0.000 0.889 202 S CB 2.764 66.040 63.200 0.126 0.000 1.116 202 S HN 0.399 nan 8.310 nan 0.000 0.486 203 E N 0.991 121.254 120.200 0.104 0.000 2.418 203 E HA 0.412 4.762 4.350 0.000 0.000 0.261 203 E C -0.771 175.871 176.600 0.070 0.000 1.070 203 E CA -0.214 56.208 56.400 0.037 0.000 0.931 203 E CB 0.278 29.901 29.700 -0.129 0.000 0.954 203 E HN 0.526 nan 8.360 nan 0.000 0.439 204 F N -0.970 118.824 119.950 -0.261 0.000 2.686 204 F HA 0.590 5.117 4.527 0.000 0.000 0.311 204 F C -1.814 173.769 175.800 -0.363 0.000 1.128 204 F CA -1.340 56.520 58.000 -0.233 0.000 0.946 204 F CB 0.971 39.964 39.000 -0.013 0.000 1.336 204 F HN 0.335 nan 8.300 nan 0.000 0.457 205 Y N 1.260 121.685 120.300 0.209 0.000 2.587 205 Y HA 0.764 5.314 4.550 0.000 0.000 0.337 205 Y C -0.415 175.667 175.900 0.303 0.000 1.065 205 Y CA -1.301 56.893 58.100 0.157 0.000 1.126 205 Y CB 2.093 40.587 38.460 0.056 0.000 1.279 205 Y HN 0.502 nan 8.280 nan 0.000 0.489 206 I N 3.417 124.246 120.570 0.433 0.000 2.418 206 I HA 0.434 4.604 4.170 0.000 0.000 0.287 206 I C -1.105 175.248 176.117 0.394 0.000 1.008 206 I CA -0.440 61.093 61.300 0.387 0.000 1.104 206 I CB 1.358 39.488 38.000 0.218 0.000 1.264 206 I HN 0.390 nan 8.210 nan 0.000 0.438 207 I N 8.016 128.852 120.570 0.443 0.000 2.447 207 I HA 0.368 4.538 4.170 0.000 0.000 0.287 207 I C -2.338 174.007 176.117 0.379 0.000 1.023 207 I CA -2.136 59.393 61.300 0.381 0.000 1.083 207 I CB 2.259 40.455 38.000 0.326 0.000 1.245 207 I HN 0.235 nan 8.210 nan 0.000 0.434 208 P HA 0.060 nan 4.420 nan 0.000 0.269 208 P C 0.365 177.640 177.300 -0.043 0.000 1.209 208 P CA -0.208 62.817 63.100 -0.126 0.000 0.776 208 P CB 0.952 32.573 31.700 -0.132 0.000 0.876 209 R N 1.939 122.318 120.500 -0.202 0.000 2.159 209 R HA -0.131 4.209 4.340 0.000 0.000 0.237 209 R C 2.084 178.328 176.300 -0.094 0.000 1.131 209 R CA 1.974 58.002 56.100 -0.120 0.000 0.982 209 R CB -0.440 29.624 30.300 -0.392 0.000 0.868 209 R HN 0.623 nan 8.270 nan 0.000 0.453 210 S N -0.246 115.378 115.700 -0.126 0.000 2.442 210 S HA -0.160 4.310 4.470 0.000 0.000 0.236 210 S C 1.244 175.821 174.600 -0.039 0.000 1.007 210 S CA 0.879 59.026 58.200 -0.088 0.000 0.965 210 S CB 0.038 63.188 63.200 -0.085 0.000 0.773 210 S HN 0.447 nan 8.310 nan 0.000 0.504 211 Q N 0.372 120.172 119.800 -0.000 0.000 2.201 211 Q HA 0.286 4.626 4.340 0.000 0.000 0.236 211 Q C 1.248 177.260 176.000 0.020 0.000 0.857 211 Q CA -0.160 55.651 55.803 0.014 0.000 1.025 211 Q CB 0.291 29.055 28.738 0.043 0.000 1.124 211 Q HN 0.749 nan 8.270 nan 0.000 0.473 212 E N 0.334 120.556 120.200 0.037 0.000 2.209 212 E HA -0.182 4.168 4.350 0.000 0.000 0.196 212 E C 1.209 177.768 176.600 -0.069 0.000 0.993 212 E CA 1.235 57.648 56.400 0.022 0.000 0.819 212 E CB 0.230 30.003 29.700 0.121 0.000 0.745 212 E HN 0.197 nan 8.360 nan 0.000 0.477 213 S N 0.424 116.084 115.700 -0.067 0.000 2.382 213 S HA -0.117 4.353 4.470 0.000 0.000 0.228 213 S C 1.700 176.194 174.600 -0.176 0.000 1.027 213 S CA 0.911 59.053 58.200 -0.097 0.000 0.991 213 S CB -0.060 63.092 63.200 -0.080 0.000 0.823 213 S HN 0.240 nan 8.310 nan 0.000 0.469 214 K N 0.645 120.929 120.400 -0.193 0.000 2.057 214 K HA -0.030 4.290 4.320 0.000 0.000 0.206 214 K C 2.436 178.782 176.600 -0.424 0.000 1.050 214 K CA 0.830 56.904 56.287 -0.356 0.000 0.935 214 K CB -0.957 31.413 32.500 -0.216 0.000 0.715 214 K HN 0.423 nan 8.250 nan 0.000 0.439 215 C N 2.541 121.719 119.300 -0.203 0.000 2.398 215 C HA -0.137 4.323 4.460 0.000 0.000 0.276 215 C C 2.646 177.396 174.990 -0.399 0.000 1.222 215 C CA 1.194 60.076 59.018 -0.227 0.000 1.746 215 C CB -1.163 26.326 27.740 -0.418 0.000 2.039 215 C HN 0.518 nan 8.230 nan 0.000 0.470 216 N N 0.446 118.953 118.700 -0.321 0.000 2.104 216 N HA -0.168 4.572 4.740 0.000 0.000 0.190 216 N C 1.879 177.220 175.510 -0.281 0.000 1.024 216 N CA 1.667 54.563 53.050 -0.256 0.000 0.853 216 N CB -0.649 37.836 38.487 -0.003 0.000 1.008 216 N HN 0.632 nan 8.380 nan 0.000 0.424 217 E N -0.028 119.985 120.200 -0.313 0.000 2.110 217 E HA -0.174 4.176 4.350 0.000 0.000 0.193 217 E C 1.810 178.232 176.600 -0.298 0.000 0.988 217 E CA 1.030 57.235 56.400 -0.324 0.000 0.804 217 E CB -0.241 29.212 29.700 -0.412 0.000 0.745 217 E HN 0.580 nan 8.360 nan 0.000 0.458 218 Y N 0.055 120.223 120.300 -0.219 0.000 2.220 218 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 218 Y C 2.542 178.285 175.900 -0.261 0.000 1.129 218 Y CA 0.224 58.189 58.100 -0.225 0.000 1.161 218 Y CB -0.011 38.306 38.460 -0.239 0.000 0.997 218 Y HN 0.030 nan 8.280 nan 0.000 0.522 219 I N 0.557 120.976 120.570 -0.251 0.000 2.163 219 I HA -0.335 3.835 4.170 0.000 0.000 0.243 219 I C 1.615 177.604 176.117 -0.213 0.000 1.085 219 I CA 1.671 62.747 61.300 -0.374 0.000 1.347 219 I CB -0.857 36.616 38.000 -0.878 0.000 1.044 219 I HN 0.404 nan 8.210 nan 0.000 0.408 220 N N 0.559 119.150 118.700 -0.181 0.000 2.415 220 N HA -0.028 4.712 4.740 0.000 0.000 0.176 220 N C 1.064 176.541 175.510 -0.055 0.000 1.042 220 N CA 0.624 53.618 53.050 -0.092 0.000 0.902 220 N CB 0.134 38.578 38.487 -0.072 0.000 0.986 220 N HN 0.478 nan 8.380 nan 0.000 0.447 221 N N -0.371 118.294 118.700 -0.057 0.000 2.145 221 N HA 0.141 4.881 4.740 0.000 0.000 0.219 221 N C 0.638 176.147 175.510 -0.001 0.000 1.266 221 N CA 0.398 53.431 53.050 -0.028 0.000 0.902 221 N CB 2.335 40.797 38.487 -0.042 0.000 1.078 221 N HN 0.109 nan 8.380 nan 0.000 0.513 222 G N 1.394 110.200 108.800 0.010 0.000 2.712 222 G HA2 -0.183 3.777 3.960 0.000 0.000 0.683 222 G HA3 -0.183 3.777 3.960 0.000 0.000 0.683 222 G C -0.540 174.406 174.900 0.077 0.000 1.320 222 G CA -0.722 44.389 45.100 0.018 0.000 0.847 222 G HN 0.065 nan 8.290 nan 0.000 0.553 223 L N 0.000 121.208 121.223 -0.024 0.000 2.949 223 L HA 0.000 4.340 4.340 0.000 0.000 0.249 223 L CA 0.000 54.774 54.840 -0.109 0.000 0.813 223 L CB 0.000 41.898 42.059 -0.269 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502