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 2jhx_1_B DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE HYHFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.599 177.584 0.025 0.000 1.274 65 A CA 0.000 52.054 52.037 0.028 0.000 0.836 65 A CB 0.000 19.015 19.000 0.024 0.000 0.831 66 M N 0.392 120.004 119.600 0.021 0.000 2.319 66 M HA 0.053 4.532 4.480 -0.001 0.000 0.265 66 M C 0.464 176.778 176.300 0.022 0.000 1.068 66 M CA 1.531 56.842 55.300 0.019 0.000 1.118 66 M CB -0.707 31.901 32.600 0.014 0.000 1.395 66 M HN 0.521 nan 8.290 nan 0.000 0.435 67 V N 0.816 120.745 119.914 0.025 0.000 2.588 67 V HA 0.349 4.469 4.120 -0.001 0.000 0.304 67 V C -2.217 173.902 176.094 0.042 0.000 1.042 67 V CA -1.777 60.539 62.300 0.028 0.000 0.877 67 V CB 1.681 33.515 31.823 0.017 0.000 0.996 67 V HN 0.100 nan 8.190 nan 0.000 0.425 68 P HA 0.141 nan 4.420 nan 0.000 0.268 68 P C 0.688 178.035 177.300 0.078 0.000 1.208 68 P CA -0.006 63.142 63.100 0.081 0.000 0.777 68 P CB 0.588 32.353 31.700 0.108 0.000 0.875 69 N N 1.002 119.758 118.700 0.094 0.000 2.149 69 N HA -0.088 4.652 4.740 -0.001 0.000 0.188 69 N C -0.195 175.352 175.510 0.062 0.000 1.019 69 N CA 1.024 54.121 53.050 0.080 0.000 0.857 69 N CB -0.021 38.523 38.487 0.096 0.000 0.997 69 N HN 0.123 nan 8.380 nan 0.000 0.426 70 V N 0.969 120.915 119.914 0.053 0.000 2.417 70 V HA 0.402 4.522 4.120 -0.001 0.000 0.291 70 V C -0.605 175.536 176.094 0.078 0.000 1.024 70 V CA -0.862 61.439 62.300 0.000 0.000 0.861 70 V CB 1.802 33.413 31.823 -0.353 0.000 0.985 70 V HN -0.177 nan 8.190 nan 0.000 0.436 71 V N 5.752 125.713 119.914 0.078 0.000 2.350 71 V HA 0.363 4.482 4.120 -0.001 0.000 0.285 71 V C -0.085 176.045 176.094 0.061 0.000 1.014 71 V CA -0.614 61.723 62.300 0.062 0.000 0.831 71 V CB 1.914 33.751 31.823 0.024 0.000 1.000 71 V HN 0.633 nan 8.190 nan 0.000 0.433 72 V N 4.904 124.834 119.914 0.027 0.000 2.432 72 V HA 0.248 4.368 4.120 -0.001 0.000 0.271 72 V C 1.323 177.346 176.094 -0.117 0.000 1.046 72 V CA 0.575 62.821 62.300 -0.089 0.000 0.945 72 V CB 1.177 32.873 31.823 -0.212 0.000 0.992 72 V HN 1.052 nan 8.190 nan 0.000 0.471 73 T N 0.634 115.136 114.554 -0.087 0.000 2.969 73 T HA 0.445 4.794 4.350 -0.001 0.000 0.250 73 T C 0.656 175.270 174.700 -0.144 0.000 1.021 73 T CA 0.467 62.533 62.100 -0.057 0.000 1.003 73 T CB 0.676 69.610 68.868 0.109 0.000 1.040 73 T HN 1.000 nan 8.240 nan 0.000 0.492 74 G N 0.606 109.276 108.800 -0.217 0.000 2.673 74 G HA2 0.572 4.532 3.960 -0.001 0.000 0.292 74 G HA3 0.572 4.532 3.960 -0.001 0.000 0.292 74 G C -2.376 172.342 174.900 -0.303 0.000 1.450 74 G CA -0.930 44.014 45.100 -0.260 0.000 0.837 74 G HN 0.473 nan 8.290 nan 0.000 0.505 75 L N 0.663 121.691 121.223 -0.325 0.000 2.362 75 L HA 0.864 5.203 4.340 -0.001 0.000 0.275 75 L C -0.657 176.054 176.870 -0.265 0.000 0.998 75 L CA -0.409 54.267 54.840 -0.273 0.000 0.820 75 L CB 2.244 44.135 42.059 -0.279 0.000 1.270 75 L HN 0.553 nan 8.230 nan 0.000 0.415 76 T N 5.498 119.914 114.554 -0.231 0.000 2.861 76 T HA 0.473 4.823 4.350 -0.001 0.000 0.287 76 T C -0.418 174.136 174.700 -0.243 0.000 1.003 76 T CA -0.440 61.506 62.100 -0.256 0.000 0.977 76 T CB 1.574 70.318 68.868 -0.207 0.000 0.996 76 T HN 0.420 nan 8.240 nan 0.000 0.448 77 L N 3.146 124.166 121.223 -0.339 0.000 2.261 77 L HA 0.415 4.755 4.340 -0.001 0.000 0.289 77 L C -0.239 176.541 176.870 -0.150 0.000 1.059 77 L CA -0.871 53.843 54.840 -0.211 0.000 0.816 77 L CB 0.761 42.638 42.059 -0.303 0.000 1.191 77 L HN 0.366 nan 8.230 nan 0.000 0.431 78 V N 3.196 123.077 119.914 -0.056 0.000 2.368 78 V HA 0.173 4.292 4.120 -0.001 0.000 0.266 78 V C 0.010 176.113 176.094 0.015 0.000 1.045 78 V CA -0.264 62.002 62.300 -0.057 0.000 0.899 78 V CB 1.177 32.958 31.823 -0.070 0.000 1.006 78 V HN 0.889 nan 8.190 nan 0.000 0.470 79 C N 4.490 123.785 119.300 -0.008 0.000 2.789 79 C HA 0.357 4.817 4.460 -0.001 0.000 0.367 79 C C 1.595 176.577 174.990 -0.013 0.000 1.062 79 C CA -0.217 58.832 59.018 0.052 0.000 1.297 79 C CB 0.790 28.600 27.740 0.117 0.000 1.794 79 C HN 0.936 nan 8.230 nan 0.000 0.474 80 S N 2.439 118.137 115.700 -0.004 0.000 2.400 80 S HA -0.174 4.295 4.470 -0.001 0.000 0.232 80 S C 1.972 176.536 174.600 -0.060 0.000 1.025 80 S CA 1.861 60.038 58.200 -0.038 0.000 0.993 80 S CB -0.100 63.091 63.200 -0.015 0.000 0.808 80 S HN 1.096 nan 8.310 nan 0.000 0.478 81 S N 1.915 117.616 115.700 0.002 0.000 2.453 81 S HA 0.292 4.762 4.470 -0.001 0.000 0.231 81 S C 0.921 175.290 174.600 -0.384 0.000 1.005 81 S CA 0.269 58.470 58.200 0.002 0.000 0.949 81 S CB -0.475 62.908 63.200 0.306 0.000 0.774 81 S HN 0.528 nan 8.310 nan 0.000 0.510 82 A N 3.364 125.852 122.820 -0.554 0.000 2.477 82 A HA 0.450 4.770 4.320 -0.001 0.000 0.246 82 A C -0.639 176.467 177.584 -0.796 0.000 1.078 82 A CA -1.175 50.156 52.037 -1.177 0.000 0.770 82 A CB 0.058 18.684 19.000 -0.624 0.000 1.011 82 A HN 0.369 nan 8.150 nan 0.000 0.494 83 P HA 0.107 nan 4.420 nan 0.000 0.236 83 P C 0.641 177.776 177.300 -0.275 0.000 1.177 83 P CA 1.316 64.146 63.100 -0.450 0.000 0.773 83 P CB 0.279 31.754 31.700 -0.375 0.000 0.878 84 G N 0.396 109.037 108.800 -0.265 0.000 2.733 84 G HA2 0.565 4.525 3.960 -0.001 0.000 0.288 84 G HA3 0.565 4.525 3.960 -0.001 0.000 0.288 84 G C -3.056 171.752 174.900 -0.154 0.000 1.373 84 G CA -1.317 43.689 45.100 -0.156 0.000 0.895 84 G HN -0.180 nan 8.290 nan 0.000 0.479 85 P HA 0.349 nan 4.420 nan 0.000 0.272 85 P C -0.772 176.443 177.300 -0.142 0.000 1.223 85 P CA -0.193 62.832 63.100 -0.125 0.000 0.784 85 P CB 1.355 33.003 31.700 -0.087 0.000 0.923 86 L N 1.788 122.853 121.223 -0.263 0.000 2.480 86 L HA 0.352 4.692 4.340 -0.001 0.000 0.253 86 L C 0.030 176.533 176.870 -0.611 0.000 1.324 86 L CA -0.093 54.394 54.840 -0.587 0.000 0.916 86 L CB 0.511 42.123 42.059 -0.744 0.000 1.160 86 L HN 0.329 nan 8.230 nan 0.000 0.503 87 E N 2.432 122.510 120.200 -0.205 0.000 2.272 87 E HA 0.600 4.950 4.350 -0.001 0.000 0.269 87 E C -1.108 175.517 176.600 0.042 0.000 0.877 87 E CA -0.811 55.519 56.400 -0.117 0.000 0.755 87 E CB 2.999 32.630 29.700 -0.115 0.000 1.192 87 E HN 0.255 nan 8.360 nan 0.000 0.422 88 L N 2.160 123.317 121.223 -0.110 0.000 2.272 88 L HA 0.313 4.653 4.340 -0.001 0.000 0.289 88 L C -0.259 176.476 176.870 -0.226 0.000 1.032 88 L CA -0.884 53.745 54.840 -0.352 0.000 0.810 88 L CB 0.923 42.507 42.059 -0.791 0.000 1.205 88 L HN 0.541 nan 8.230 nan 0.000 0.422 89 D N 4.083 124.451 120.400 -0.052 0.000 2.393 89 D HA 0.151 4.791 4.640 -0.001 0.000 0.232 89 D C 0.764 177.111 176.300 0.079 0.000 1.192 89 D CA -0.068 53.932 54.000 -0.000 0.000 0.882 89 D CB 0.990 41.812 40.800 0.038 0.000 1.038 89 D HN 0.422 nan 8.370 nan 0.000 0.499 90 L N 2.804 123.982 121.223 -0.075 0.000 2.610 90 L HA -0.018 4.322 4.340 -0.001 0.000 0.232 90 L C 2.226 179.066 176.870 -0.051 0.000 1.149 90 L CA 0.765 55.541 54.840 -0.107 0.000 0.872 90 L CB -0.347 41.452 42.059 -0.433 0.000 0.992 90 L HN 0.440 nan 8.230 nan 0.000 0.447 91 T N -3.535 111.006 114.554 -0.022 0.000 3.067 91 T HA 0.107 4.457 4.350 -0.001 0.000 0.257 91 T C 1.194 175.894 174.700 0.001 0.000 1.105 91 T CA 0.382 62.478 62.100 -0.007 0.000 1.104 91 T CB -0.031 68.837 68.868 0.001 0.000 0.925 91 T HN 0.260 nan 8.240 nan 0.000 0.498 92 G N 0.593 109.402 108.800 0.016 0.000 2.582 92 G HA2 0.315 4.274 3.960 -0.001 0.000 0.232 92 G HA3 0.315 4.274 3.960 -0.001 0.000 0.232 92 G C -0.885 173.981 174.900 -0.057 0.000 1.458 92 G CA -0.501 44.598 45.100 -0.002 0.000 1.062 92 G HN 0.313 nan 8.290 nan 0.000 0.566 93 D N 0.251 120.584 120.400 -0.111 0.000 2.339 93 D HA 0.168 4.808 4.640 -0.001 0.000 0.241 93 D C 1.695 177.739 176.300 -0.427 0.000 1.183 93 D CA -0.196 53.694 54.000 -0.183 0.000 0.859 93 D CB 1.118 41.835 40.800 -0.138 0.000 1.067 93 D HN 0.165 nan 8.370 nan 0.000 0.484 94 L N 2.965 123.959 121.223 -0.381 0.000 2.141 94 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 94 L C 2.082 178.600 176.870 -0.587 0.000 1.094 94 L CA 0.646 55.126 54.840 -0.600 0.000 0.763 94 L CB -0.188 41.816 42.059 -0.091 0.000 0.908 94 L HN 0.386 nan 8.230 nan 0.000 0.437 95 E N 0.605 120.624 120.200 -0.302 0.000 2.160 95 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 95 E C 2.187 178.676 176.600 -0.186 0.000 0.991 95 E CA 1.410 57.709 56.400 -0.169 0.000 0.810 95 E CB -0.040 29.602 29.700 -0.097 0.000 0.742 95 E HN 0.299 nan 8.360 nan 0.000 0.466 96 S N -0.004 115.521 115.700 -0.291 0.000 2.402 96 S HA -0.165 4.304 4.470 -0.001 0.000 0.233 96 S C 1.451 176.043 174.600 -0.015 0.000 1.030 96 S CA 1.235 59.336 58.200 -0.165 0.000 1.003 96 S CB -0.490 62.609 63.200 -0.168 0.000 0.813 96 S HN 0.323 nan 8.310 nan 0.000 0.477 97 F N 1.715 121.695 119.950 0.051 0.000 2.365 97 F HA 0.081 4.608 4.527 -0.001 0.000 0.300 97 F C 1.983 177.822 175.800 0.065 0.000 1.090 97 F CA 0.045 58.080 58.000 0.057 0.000 1.408 97 F CB -0.873 38.208 39.000 0.135 0.000 1.060 97 F HN 0.133 nan 8.300 nan 0.000 0.534 98 K N 0.249 120.771 120.400 0.202 0.000 2.209 98 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 98 K C 1.463 178.112 176.600 0.082 0.000 1.048 98 K CA 0.920 57.283 56.287 0.126 0.000 0.940 98 K CB -0.073 32.468 32.500 0.069 0.000 0.729 98 K HN 0.055 nan 8.250 nan 0.000 0.451 99 K N 0.879 121.324 120.400 0.074 0.000 2.397 99 K HA 0.124 4.443 4.320 -0.001 0.000 0.202 99 K C 0.028 176.662 176.600 0.057 0.000 1.022 99 K CA 0.276 56.594 56.287 0.052 0.000 1.141 99 K CB 0.703 33.224 32.500 0.035 0.000 0.857 99 K HN 0.268 nan 8.250 nan 0.000 0.514 100 Q N -0.543 119.301 119.800 0.074 0.000 2.445 100 Q HA 0.450 4.790 4.340 -0.001 0.000 0.281 100 Q C -0.803 175.202 176.000 0.008 0.000 1.101 100 Q CA -0.708 55.120 55.803 0.042 0.000 0.833 100 Q CB 2.393 31.157 28.738 0.044 0.000 1.416 100 Q HN -0.074 nan 8.270 nan 0.000 0.451 101 S N -0.231 115.451 115.700 -0.031 0.000 2.550 101 S HA 0.651 5.121 4.470 -0.001 0.000 0.270 101 S C -1.857 172.731 174.600 -0.020 0.000 1.145 101 S CA -0.612 57.573 58.200 -0.026 0.000 0.852 101 S CB 0.658 63.896 63.200 0.063 0.000 1.119 101 S HN 0.372 nan 8.310 nan 0.000 0.465 102 F N 2.023 122.086 119.950 0.189 0.000 2.385 102 F HA 0.560 5.087 4.527 -0.001 0.000 0.336 102 F C 0.383 176.268 175.800 0.142 0.000 1.100 102 F CA -0.840 57.255 58.000 0.159 0.000 1.116 102 F CB 1.407 40.513 39.000 0.176 0.000 1.166 102 F HN 0.248 nan 8.300 nan 0.000 0.511 103 V N 4.987 125.115 119.914 0.358 0.000 2.427 103 V HA 0.434 4.554 4.120 -0.001 0.000 0.286 103 V C -0.128 176.103 176.094 0.229 0.000 1.034 103 V CA -0.723 61.717 62.300 0.233 0.000 0.893 103 V CB 1.594 33.545 31.823 0.214 0.000 0.982 103 V HN 0.511 nan 8.190 nan 0.000 0.452 104 L N 4.291 125.528 121.223 0.023 0.000 2.365 104 L HA 0.555 4.895 4.340 -0.001 0.000 0.273 104 L C 0.060 176.622 176.870 -0.512 0.000 1.000 104 L CA -0.710 54.025 54.840 -0.174 0.000 0.819 104 L CB 2.016 43.990 42.059 -0.140 0.000 1.284 104 L HN 0.557 nan 8.230 nan 0.000 0.418 105 K N 3.075 122.766 120.400 -1.182 0.000 2.350 105 K HA 0.109 4.429 4.320 -0.001 0.000 0.279 105 K C -0.006 176.344 176.600 -0.417 0.000 1.027 105 K CA -0.417 55.313 56.287 -0.929 0.000 0.969 105 K CB 0.693 32.366 32.500 -1.378 0.000 0.954 105 K HN 0.630 nan 8.250 nan 0.000 0.474 106 E N 2.821 122.870 120.200 -0.251 0.000 2.481 106 E HA 0.008 4.357 4.350 -0.001 0.000 0.263 106 E C 0.645 177.196 176.600 -0.080 0.000 0.992 106 E CA 0.346 56.675 56.400 -0.118 0.000 0.938 106 E CB 0.236 29.893 29.700 -0.071 0.000 0.933 106 E HN 0.861 nan 8.360 nan 0.000 0.453 107 G N 1.568 110.358 108.800 -0.017 0.000 2.225 107 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.254 107 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.254 107 G C 0.396 175.327 174.900 0.053 0.000 0.988 107 G CA 0.166 45.277 45.100 0.017 0.000 0.625 107 G HN 1.196 nan 8.290 nan 0.000 0.527 108 V N -1.193 118.760 119.914 0.064 0.000 2.881 108 V HA 0.681 4.801 4.120 -0.001 0.000 0.303 108 V C 0.423 176.642 176.094 0.207 0.000 1.070 108 V CA -0.752 61.633 62.300 0.141 0.000 1.074 108 V CB 1.397 33.344 31.823 0.208 0.000 1.012 108 V HN 0.346 nan 8.190 nan 0.000 0.482 109 E N 3.001 123.304 120.200 0.172 0.000 2.331 109 E HA 0.532 4.882 4.350 -0.001 0.000 0.272 109 E C -1.180 175.553 176.600 0.223 0.000 1.036 109 E CA -0.173 56.303 56.400 0.126 0.000 0.864 109 E CB 1.362 31.089 29.700 0.045 0.000 1.035 109 E HN 0.881 nan 8.360 nan 0.000 0.408 110 Y N -0.807 119.513 120.300 0.033 0.000 2.624 110 Y HA 0.593 5.142 4.550 -0.001 0.000 0.334 110 Y C -1.015 174.888 175.900 0.005 0.000 1.155 110 Y CA -1.304 56.809 58.100 0.022 0.000 1.046 110 Y CB 1.092 39.579 38.460 0.044 0.000 1.316 110 Y HN 0.290 nan 8.280 nan 0.000 0.457 111 R N 1.673 122.209 120.500 0.060 0.000 2.892 111 R HA 0.763 5.103 4.340 -0.001 0.000 0.265 111 R C -1.439 174.924 176.300 0.105 0.000 1.025 111 R CA -1.153 54.936 56.100 -0.018 0.000 0.982 111 R CB 2.642 32.889 30.300 -0.089 0.000 1.185 111 R HN 0.752 nan 8.270 nan 0.000 0.484 112 I N 1.325 121.926 120.570 0.051 0.000 2.378 112 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 112 I C -0.307 175.760 176.117 -0.084 0.000 0.992 112 I CA -0.524 60.807 61.300 0.051 0.000 1.154 112 I CB 1.691 39.807 38.000 0.195 0.000 1.315 112 I HN 0.301 nan 8.210 nan 0.000 0.448 113 K N 7.214 127.553 120.400 -0.101 0.000 2.274 113 K HA 0.543 4.862 4.320 -0.001 0.000 0.262 113 K C -1.228 175.318 176.600 -0.090 0.000 0.961 113 K CA -0.609 55.613 56.287 -0.109 0.000 0.833 113 K CB 1.148 33.578 32.500 -0.116 0.000 1.102 113 K HN 0.435 nan 8.250 nan 0.000 0.436 114 I N 3.052 123.602 120.570 -0.034 0.000 2.354 114 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 114 I C -0.249 175.914 176.117 0.076 0.000 0.989 114 I CA -0.520 60.727 61.300 -0.089 0.000 1.188 114 I CB 1.322 39.159 38.000 -0.272 0.000 1.342 114 I HN 0.545 nan 8.210 nan 0.000 0.457 115 S N 7.004 122.710 115.700 0.009 0.000 2.472 115 S HA 0.859 5.328 4.470 -0.001 0.000 0.303 115 S C -0.605 174.038 174.600 0.071 0.000 1.099 115 S CA -0.478 57.742 58.200 0.032 0.000 1.077 115 S CB 1.583 64.790 63.200 0.012 0.000 1.031 115 S HN 0.468 nan 8.310 nan 0.000 0.487 116 F N -0.263 119.616 119.950 -0.118 0.000 2.693 116 F HA 0.765 5.291 4.527 -0.000 0.000 0.309 116 F C -1.067 174.686 175.800 -0.078 0.000 1.129 116 F CA -1.395 56.536 58.000 -0.115 0.000 0.948 116 F CB 1.087 39.953 39.000 -0.224 0.000 1.315 116 F HN 0.329 nan 8.300 nan 0.000 0.447 117 R N 1.041 121.541 120.500 -0.001 0.000 2.711 117 R HA 0.829 5.169 4.340 -0.001 0.000 0.284 117 R C -1.668 174.702 176.300 0.118 0.000 0.968 117 R CA -1.261 54.779 56.100 -0.099 0.000 0.924 117 R CB 2.538 32.688 30.300 -0.249 0.000 1.162 117 R HN 0.602 nan 8.270 nan 0.000 0.465 118 V N 2.770 122.777 119.914 0.156 0.000 2.384 118 V HA 0.222 4.341 4.120 -0.001 0.000 0.287 118 V C -0.018 176.134 176.094 0.097 0.000 1.020 118 V CA -0.623 61.783 62.300 0.176 0.000 0.850 118 V CB 1.554 33.543 31.823 0.278 0.000 0.987 118 V HN 0.778 nan 8.190 nan 0.000 0.436 119 N N 2.885 121.623 118.700 0.064 0.000 2.499 119 N HA 0.169 4.909 4.740 -0.001 0.000 0.182 119 N C 1.425 176.957 175.510 0.038 0.000 1.034 119 N CA 0.644 53.713 53.050 0.031 0.000 0.882 119 N CB 0.613 39.111 38.487 0.019 0.000 1.125 119 N HN 0.557 nan 8.380 nan 0.000 0.436 120 R N -0.340 120.190 120.500 0.051 0.000 2.551 120 R HA 0.314 4.654 4.340 -0.001 0.000 0.202 120 R C -0.191 176.141 176.300 0.054 0.000 0.861 120 R CA 0.166 56.294 56.100 0.046 0.000 1.018 120 R CB 1.258 31.582 30.300 0.040 0.000 1.435 120 R HN 0.090 nan 8.270 nan 0.000 0.659 121 E N 0.758 120.997 120.200 0.065 0.000 2.367 121 E HA 0.378 4.728 4.350 -0.001 0.000 0.273 121 E C -0.799 175.849 176.600 0.079 0.000 0.903 121 E CA -0.693 55.746 56.400 0.065 0.000 0.764 121 E CB 2.696 32.432 29.700 0.060 0.000 1.252 121 E HN -0.053 nan 8.360 nan 0.000 0.446 122 I N 1.749 122.362 120.570 0.072 0.000 2.754 122 I HA 0.092 4.262 4.170 -0.001 0.000 0.285 122 I C -0.093 176.072 176.117 0.080 0.000 1.166 122 I CA -0.052 61.295 61.300 0.078 0.000 1.417 122 I CB 0.502 38.536 38.000 0.056 0.000 1.382 122 I HN 0.166 nan 8.210 nan 0.000 0.588 123 V N 4.647 124.618 119.914 0.095 0.000 2.680 123 V HA 0.443 4.563 4.120 -0.001 0.000 0.309 123 V C -0.114 176.027 176.094 0.079 0.000 1.052 123 V CA -0.484 61.872 62.300 0.092 0.000 0.908 123 V CB 2.076 33.947 31.823 0.081 0.000 1.001 123 V HN 0.928 nan 8.190 nan 0.000 0.431 124 S N 1.357 117.089 115.700 0.054 0.000 2.568 124 S HA 0.759 5.229 4.470 -0.001 0.000 0.293 124 S C 0.560 175.165 174.600 0.009 0.000 1.089 124 S CA -0.108 58.106 58.200 0.025 0.000 0.945 124 S CB 1.721 64.927 63.200 0.010 0.000 1.077 124 S HN 2.273 nan 8.310 nan 0.000 0.485 125 G N 1.777 110.571 108.800 -0.009 0.000 2.249 125 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.273 125 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.273 125 G C 0.151 175.010 174.900 -0.069 0.000 1.036 125 G CA 0.100 45.181 45.100 -0.032 0.000 0.824 125 G HN 0.661 nan 8.290 nan 0.000 0.504 126 M N -0.411 119.142 119.600 -0.080 0.000 2.248 126 M HA 0.213 4.692 4.480 -0.001 0.000 0.343 126 M C 0.601 176.717 176.300 -0.307 0.000 1.243 126 M CA 1.063 56.211 55.300 -0.252 0.000 1.025 126 M CB 0.664 33.068 32.600 -0.326 0.000 1.759 126 M HN 0.432 nan 8.290 nan 0.000 0.452 127 K N 3.063 123.219 120.400 -0.408 0.000 2.513 127 K HA 0.324 4.644 4.320 -0.001 0.000 0.251 127 K C -2.062 174.416 176.600 -0.204 0.000 0.939 127 K CA -0.610 55.527 56.287 -0.250 0.000 0.793 127 K CB 1.927 34.340 32.500 -0.144 0.000 1.241 127 K HN 0.523 nan 8.250 nan 0.000 0.431 128 Y N 5.413 125.628 120.300 -0.142 0.000 2.331 128 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 128 Y C -1.152 174.873 175.900 0.209 0.000 0.992 128 Y CA -0.917 57.272 58.100 0.148 0.000 1.121 128 Y CB 0.762 39.400 38.460 0.296 0.000 1.184 128 Y HN 0.451 nan 8.280 nan 0.000 0.469 129 I N 6.262 126.587 120.570 -0.409 0.000 2.465 129 I HA 0.383 4.553 4.170 -0.001 0.000 0.291 129 I C -0.910 174.875 176.117 -0.553 0.000 1.014 129 I CA -0.759 60.306 61.300 -0.392 0.000 1.093 129 I CB 1.952 39.820 38.000 -0.221 0.000 1.267 129 I HN 0.483 nan 8.210 nan 0.000 0.431 130 Q N 5.152 124.697 119.800 -0.425 0.000 2.330 130 Q HA 0.445 4.785 4.340 -0.001 0.000 0.269 130 Q C -1.269 174.556 176.000 -0.291 0.000 1.022 130 Q CA -0.729 54.927 55.803 -0.245 0.000 0.796 130 Q CB 2.372 31.099 28.738 -0.018 0.000 1.271 130 Q HN 0.569 nan 8.270 nan 0.000 0.450 131 H N 1.573 120.586 119.070 -0.095 0.000 2.476 131 H HA 0.334 4.890 4.556 -0.001 0.000 0.328 131 H C -0.563 174.692 175.328 -0.122 0.000 1.073 131 H CA -0.396 55.574 56.048 -0.131 0.000 1.229 131 H CB 1.537 31.262 29.762 -0.062 0.000 1.432 131 H HN 0.429 nan 8.280 nan 0.000 0.477 132 T N 4.104 118.573 114.554 -0.142 0.000 2.823 132 T HA 0.392 4.742 4.350 -0.001 0.000 0.279 132 T C -0.698 173.880 174.700 -0.203 0.000 0.998 132 T CA -0.542 61.520 62.100 -0.063 0.000 0.994 132 T CB 0.555 69.413 68.868 -0.015 0.000 0.960 132 T HN 0.346 nan 8.240 nan 0.000 0.448 133 Y N 1.058 121.374 120.300 0.026 0.000 2.545 133 Y HA 0.640 5.189 4.550 -0.001 0.000 0.348 133 Y C 0.467 176.356 175.900 -0.019 0.000 1.002 133 Y CA -1.358 56.745 58.100 0.004 0.000 1.039 133 Y CB 1.773 40.218 38.460 -0.025 0.000 1.271 133 Y HN 0.337 nan 8.280 nan 0.000 0.467 134 R N 1.656 122.215 120.500 0.098 0.000 2.513 134 R HA 0.364 4.703 4.340 -0.001 0.000 0.301 134 R C -0.834 175.457 176.300 -0.015 0.000 0.968 134 R CA -1.188 54.881 56.100 -0.053 0.000 0.872 134 R CB 1.628 31.812 30.300 -0.192 0.000 1.177 134 R HN 0.485 nan 8.270 nan 0.000 0.444 135 K N 1.145 121.522 120.400 -0.038 0.000 3.177 135 K HA -0.235 4.085 4.320 -0.001 0.000 0.266 135 K C 0.735 177.335 176.600 -0.000 0.000 0.937 135 K CA 1.162 57.432 56.287 -0.028 0.000 0.702 135 K CB -1.881 30.596 32.500 -0.039 0.000 1.365 135 K HN 1.244 nan 8.250 nan 0.000 0.466 136 G N -2.026 106.783 108.800 0.016 0.000 2.168 136 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.263 136 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.263 136 G C 0.167 175.162 174.900 0.158 0.000 0.977 136 G CA 0.266 45.379 45.100 0.020 0.000 0.659 136 G HN 0.340 nan 8.290 nan 0.000 0.533 137 V N 0.730 120.753 119.914 0.182 0.000 2.398 137 V HA 0.445 4.564 4.120 -0.001 0.000 0.286 137 V C 0.713 176.888 176.094 0.134 0.000 1.026 137 V CA -0.861 61.533 62.300 0.156 0.000 0.868 137 V CB 1.768 33.623 31.823 0.053 0.000 0.982 137 V HN 0.359 nan 8.190 nan 0.000 0.443 138 K N 4.107 124.502 120.400 -0.009 0.000 2.383 138 K HA 0.263 4.582 4.320 -0.001 0.000 0.286 138 K C 0.870 177.341 176.600 -0.215 0.000 1.051 138 K CA -0.103 55.924 56.287 -0.434 0.000 0.974 138 K CB 0.510 32.703 32.500 -0.511 0.000 0.968 138 K HN 0.777 nan 8.250 nan 0.000 0.475 139 I N -0.421 120.030 120.570 -0.198 0.000 4.035 139 I HA 0.351 4.521 4.170 -0.001 0.000 0.321 139 I C -0.196 175.867 176.117 -0.090 0.000 1.289 139 I CA -0.241 61.006 61.300 -0.088 0.000 1.236 139 I CB 0.500 38.493 38.000 -0.011 0.000 1.076 139 I HN 0.435 nan 8.210 nan 0.000 0.418 140 D N 0.990 121.304 120.400 -0.143 0.000 2.717 140 D HA 0.392 5.032 4.640 -0.001 0.000 0.223 140 D C -1.366 174.830 176.300 -0.174 0.000 1.240 140 D CA -0.580 53.347 54.000 -0.122 0.000 0.801 140 D CB 2.081 42.836 40.800 -0.075 0.000 1.556 140 D HN 0.142 nan 8.370 nan 0.000 0.462 141 K N 1.719 122.011 120.400 -0.179 0.000 2.426 141 K HA 0.686 5.006 4.320 -0.001 0.000 0.254 141 K C -1.554 174.891 176.600 -0.260 0.000 0.936 141 K CA -0.460 55.660 56.287 -0.279 0.000 0.801 141 K CB 1.710 34.050 32.500 -0.266 0.000 1.139 141 K HN 0.392 nan 8.250 nan 0.000 0.424 142 T N 3.051 117.424 114.554 -0.303 0.000 2.881 142 T HA 0.315 4.665 4.350 -0.001 0.000 0.290 142 T C -1.513 172.934 174.700 -0.421 0.000 1.000 142 T CA -0.812 61.085 62.100 -0.339 0.000 0.978 142 T CB 1.278 69.969 68.868 -0.294 0.000 0.997 142 T HN 0.497 nan 8.240 nan 0.000 0.443 143 D N 1.576 121.715 120.400 -0.436 0.000 2.185 143 D HA 0.473 5.112 4.640 -0.001 0.000 0.247 143 D C -1.013 175.031 176.300 -0.427 0.000 1.027 143 D CA -0.173 53.630 54.000 -0.329 0.000 0.861 143 D CB 1.157 41.835 40.800 -0.204 0.000 1.202 143 D HN 0.420 nan 8.370 nan 0.000 0.453 144 Y N 0.773 121.074 120.300 0.001 0.000 2.338 144 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 144 Y C 0.236 176.084 175.900 -0.086 0.000 0.968 144 Y CA -1.004 57.132 58.100 0.060 0.000 1.123 144 Y CB 1.583 40.193 38.460 0.250 0.000 1.165 144 Y HN 0.106 nan 8.280 nan 0.000 0.452 145 M N 3.864 123.509 119.600 0.075 0.000 2.146 145 M HA 0.167 4.647 4.480 -0.001 0.000 0.352 145 M C 0.178 176.430 176.300 -0.080 0.000 1.343 145 M CA 0.125 55.416 55.300 -0.015 0.000 1.115 145 M CB 1.063 33.673 32.600 0.017 0.000 1.657 145 M HN 0.725 nan 8.290 nan 0.000 0.471 146 V N 3.327 123.129 119.914 -0.186 0.000 2.788 146 V HA 0.441 4.561 4.120 -0.001 0.000 0.241 146 V C 1.154 177.335 176.094 0.145 0.000 1.083 146 V CA 1.065 63.261 62.300 -0.174 0.000 1.103 146 V CB -0.161 31.446 31.823 -0.360 0.000 0.800 146 V HN 1.055 nan 8.190 nan 0.000 0.476 147 G N -0.122 108.731 108.800 0.088 0.000 2.318 147 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.367 147 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.367 147 G C -0.633 174.278 174.900 0.018 0.000 1.260 147 G CA -0.171 44.943 45.100 0.023 0.000 1.055 147 G HN 0.270 nan 8.290 nan 0.000 0.484 148 S N -0.409 115.162 115.700 -0.214 0.000 2.509 148 S HA 0.831 5.301 4.470 -0.001 0.000 0.297 148 S C -1.317 172.985 174.600 -0.498 0.000 1.118 148 S CA -0.283 57.817 58.200 -0.167 0.000 1.074 148 S CB 1.364 64.495 63.200 -0.115 0.000 1.038 148 S HN 0.588 nan 8.310 nan 0.000 0.498 149 Y N -0.126 120.122 120.300 -0.087 0.000 2.504 149 Y HA 0.602 5.151 4.550 -0.001 0.000 0.344 149 Y C 0.578 176.455 175.900 -0.039 0.000 1.023 149 Y CA -0.900 57.102 58.100 -0.163 0.000 1.020 149 Y CB 1.898 40.169 38.460 -0.315 0.000 1.282 149 Y HN 0.804 nan 8.280 nan 0.000 0.454 150 G N 1.750 110.645 108.800 0.160 0.000 2.491 150 G HA2 0.634 4.593 3.960 -0.001 0.000 0.327 150 G HA3 0.634 4.593 3.960 -0.001 0.000 0.327 150 G C -2.948 172.108 174.900 0.260 0.000 1.189 150 G CA -2.041 43.163 45.100 0.174 0.000 0.956 150 G HN 0.296 nan 8.290 nan 0.000 0.491 151 P HA 0.283 nan 4.420 nan 0.000 0.276 151 P C -0.598 176.770 177.300 0.113 0.000 1.230 151 P CA -0.050 63.138 63.100 0.148 0.000 0.776 151 P CB 1.170 32.922 31.700 0.086 0.000 0.888 152 R N 0.728 121.261 120.500 0.055 0.000 2.728 152 R HA 0.665 5.005 4.340 -0.001 0.000 0.274 152 R C 0.167 176.395 176.300 -0.120 0.000 1.030 152 R CA -0.846 55.231 56.100 -0.039 0.000 0.876 152 R CB 0.082 30.340 30.300 -0.069 0.000 1.259 152 R HN 0.180 nan 8.270 nan 0.000 0.468 153 A N 0.772 123.517 122.820 -0.126 0.000 1.873 153 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 153 A C 0.063 177.509 177.584 -0.230 0.000 1.186 153 A CA 1.221 53.170 52.037 -0.146 0.000 0.616 153 A CB -0.756 18.184 19.000 -0.100 0.000 0.823 153 A HN 0.722 nan 8.150 nan 0.000 0.442 154 E N 0.753 120.803 120.200 -0.249 0.000 2.360 154 E HA 0.344 4.693 4.350 -0.001 0.000 0.269 154 E C -0.479 175.846 176.600 -0.457 0.000 1.022 154 E CA -0.187 56.053 56.400 -0.267 0.000 0.887 154 E CB 0.014 29.593 29.700 -0.200 0.000 0.990 154 E HN 0.559 nan 8.360 nan 0.000 0.426 155 H N 1.040 119.869 119.070 -0.400 0.000 3.016 155 H HA -0.008 4.548 4.556 -0.001 0.000 0.345 155 H C -0.594 174.213 175.328 -0.868 0.000 1.066 155 H CA 0.876 56.570 56.048 -0.591 0.000 1.390 155 H CB 0.113 29.550 29.762 -0.541 0.000 1.344 155 H HN 0.438 nan 8.280 nan 0.000 0.605 156 Y N 0.999 120.807 120.300 -0.821 0.000 2.453 156 Y HA 0.318 4.867 4.550 -0.001 0.000 0.326 156 Y C 0.477 175.675 175.900 -1.171 0.000 1.186 156 Y CA -0.417 57.131 58.100 -0.919 0.000 1.200 156 Y CB 1.120 38.864 38.460 -1.192 0.000 1.247 156 Y HN 0.603 nan 8.280 nan 0.000 0.482 157 H N 1.675 120.728 119.070 -0.028 0.000 2.771 157 H HA 0.289 4.844 4.556 -0.001 0.000 0.361 157 H C -1.776 173.719 175.328 0.278 0.000 1.108 157 H CA -0.899 55.192 56.048 0.072 0.000 1.201 157 H CB 2.357 32.117 29.762 -0.004 0.000 1.681 157 H HN 0.576 nan 8.280 nan 0.000 0.534 158 F N 3.232 123.358 119.950 0.293 0.000 2.467 158 F HA 0.465 4.991 4.527 -0.001 0.000 0.336 158 F C -1.738 174.121 175.800 0.099 0.000 1.123 158 F CA -0.833 57.312 58.000 0.243 0.000 0.964 158 F CB 0.767 39.951 39.000 0.306 0.000 1.136 158 F HN 0.270 nan 8.300 nan 0.000 0.447 159 L N 5.027 125.720 121.223 -0.883 0.000 2.341 159 L HA 0.485 4.825 4.340 -0.001 0.000 0.278 159 L C 0.315 176.563 176.870 -1.037 0.000 1.005 159 L CA -0.604 53.804 54.840 -0.719 0.000 0.818 159 L CB 2.041 43.894 42.059 -0.344 0.000 1.259 159 L HN 0.777 nan 8.230 nan 0.000 0.418 160 T N 0.526 114.670 114.554 -0.684 0.000 2.813 160 T HA 0.455 4.805 4.350 -0.001 0.000 0.297 160 T C -2.346 172.219 174.700 -0.224 0.000 1.036 160 T CA -1.353 60.481 62.100 -0.444 0.000 1.044 160 T CB 0.415 69.069 68.868 -0.356 0.000 0.993 160 T HN 0.273 nan 8.240 nan 0.000 0.535 161 P HA 0.194 nan 4.420 nan 0.000 0.270 161 P C -0.435 176.806 177.300 -0.099 0.000 1.223 161 P CA -0.592 62.485 63.100 -0.039 0.000 0.785 161 P CB 0.217 31.946 31.700 0.048 0.000 0.923 162 V N 3.048 122.899 119.914 -0.105 0.000 2.529 162 V HA 0.026 4.146 4.120 -0.001 0.000 0.292 162 V C 0.765 176.743 176.094 -0.194 0.000 1.028 162 V CA 0.839 63.047 62.300 -0.154 0.000 1.074 162 V CB -0.395 31.370 31.823 -0.097 0.000 0.958 162 V HN 0.503 nan 8.190 nan 0.000 0.481 163 E N 3.745 123.715 120.200 -0.384 0.000 2.393 163 E HA 0.613 4.963 4.350 -0.001 0.000 0.265 163 E C -0.921 175.449 176.600 -0.382 0.000 0.941 163 E CA -0.856 55.310 56.400 -0.389 0.000 0.801 163 E CB 2.320 31.738 29.700 -0.471 0.000 1.313 163 E HN 0.685 nan 8.360 nan 0.000 0.435 164 E N 0.161 120.280 120.200 -0.135 0.000 2.222 164 E HA 0.569 4.918 4.350 -0.001 0.000 0.267 164 E C -0.941 175.777 176.600 0.197 0.000 0.884 164 E CA -0.890 55.540 56.400 0.049 0.000 0.764 164 E CB 2.163 31.885 29.700 0.036 0.000 1.169 164 E HN 0.519 nan 8.360 nan 0.000 0.413 165 A N 4.223 127.225 122.820 0.304 0.000 2.498 165 A HA 0.281 4.601 4.320 -0.001 0.000 0.239 165 A C -2.019 175.611 177.584 0.076 0.000 1.068 165 A CA -0.871 51.273 52.037 0.178 0.000 0.766 165 A CB -0.312 18.721 19.000 0.056 0.000 1.003 165 A HN 0.351 nan 8.150 nan 0.000 0.497 166 P HA 0.343 nan 4.420 nan 0.000 0.274 166 P C -0.802 176.515 177.300 0.029 0.000 1.256 166 P CA -0.200 62.925 63.100 0.041 0.000 0.795 166 P CB 0.783 32.516 31.700 0.055 0.000 1.038 167 K N -0.407 120.010 120.400 0.027 0.000 2.395 167 K HA 0.706 5.026 4.320 -0.001 0.000 0.247 167 K C -0.261 176.351 176.600 0.020 0.000 0.973 167 K CA -0.562 55.733 56.287 0.014 0.000 0.828 167 K CB 1.811 34.315 32.500 0.007 0.000 1.272 167 K HN 0.905 nan 8.250 nan 0.000 0.439 168 G N 0.677 109.485 108.800 0.012 0.000 2.619 168 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.686 168 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.686 168 G C 0.253 175.162 174.900 0.015 0.000 1.256 168 G CA -0.167 44.940 45.100 0.012 0.000 0.826 168 G HN 0.659 nan 8.290 nan 0.000 0.619 169 M N 0.088 119.693 119.600 0.009 0.000 2.117 169 M HA -0.059 4.420 4.480 -0.001 0.000 0.262 169 M C 2.389 178.694 176.300 0.008 0.000 1.065 169 M CA 1.662 56.966 55.300 0.005 0.000 1.114 169 M CB -0.306 32.295 32.600 0.001 0.000 1.361 169 M HN 0.536 nan 8.290 nan 0.000 0.408 170 L N 0.026 121.256 121.223 0.012 0.000 2.017 170 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 170 L C 2.665 179.549 176.870 0.023 0.000 1.073 170 L CA 2.124 56.970 54.840 0.010 0.000 0.745 170 L CB -2.087 39.980 42.059 0.013 0.000 0.894 170 L HN 0.386 nan 8.230 nan 0.000 0.432 171 A N -0.949 121.906 122.820 0.058 0.000 2.123 171 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 171 A C 1.456 179.138 177.584 0.163 0.000 1.152 171 A CA -0.016 52.101 52.037 0.134 0.000 0.728 171 A CB -0.190 18.890 19.000 0.134 0.000 0.814 171 A HN 0.242 nan 8.150 nan 0.000 0.464 172 R N -0.787 119.762 120.500 0.081 0.000 2.738 172 R HA 0.413 4.753 4.340 -0.001 0.000 0.268 172 R C 0.896 177.224 176.300 0.046 0.000 1.062 172 R CA 0.997 57.139 56.100 0.070 0.000 1.158 172 R CB 0.118 30.432 30.300 0.024 0.000 1.046 172 R HN 0.617 nan 8.270 nan 0.000 0.493 173 G N 0.279 109.111 108.800 0.054 0.000 2.447 173 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.220 173 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.220 173 G C -1.062 173.851 174.900 0.022 0.000 1.261 173 G CA -0.691 44.409 45.100 0.000 0.000 1.000 173 G HN 0.532 nan 8.290 nan 0.000 0.515 174 S N -0.249 115.403 115.700 -0.079 0.000 2.586 174 S HA 0.753 5.222 4.470 -0.001 0.000 0.274 174 S C -1.019 173.451 174.600 -0.216 0.000 1.281 174 S CA -0.020 58.156 58.200 -0.040 0.000 1.035 174 S CB 1.059 64.234 63.200 -0.042 0.000 0.962 174 S HN 0.578 nan 8.310 nan 0.000 0.512 175 Y N 0.362 120.650 120.300 -0.021 0.000 2.524 175 Y HA 0.511 5.061 4.550 -0.000 0.000 0.347 175 Y C 0.279 176.135 175.900 -0.074 0.000 1.005 175 Y CA -0.902 57.177 58.100 -0.034 0.000 1.025 175 Y CB 1.847 40.275 38.460 -0.052 0.000 1.275 175 Y HN 0.700 nan 8.280 nan 0.000 0.460 176 S N 1.783 117.536 115.700 0.087 0.000 2.532 176 S HA 0.908 5.378 4.470 -0.001 0.000 0.301 176 S C -1.268 173.304 174.600 -0.047 0.000 1.083 176 S CA -0.595 57.586 58.200 -0.032 0.000 1.025 176 S CB 1.551 64.720 63.200 -0.052 0.000 1.056 176 S HN 0.413 nan 8.310 nan 0.000 0.494 177 I N 1.438 121.824 120.570 -0.307 0.000 2.499 177 I HA 0.428 4.598 4.170 -0.001 0.000 0.288 177 I C -0.428 175.546 176.117 -0.238 0.000 1.048 177 I CA -0.392 60.678 61.300 -0.383 0.000 1.062 177 I CB 2.238 39.620 38.000 -1.031 0.000 1.238 177 I HN 0.643 nan 8.210 nan 0.000 0.426 178 K N 4.154 124.568 120.400 0.024 0.000 2.293 178 K HA 0.639 4.959 4.320 -0.001 0.000 0.267 178 K C -0.740 175.861 176.600 0.001 0.000 1.010 178 K CA -0.469 55.834 56.287 0.026 0.000 0.875 178 K CB 1.598 34.145 32.500 0.078 0.000 1.106 178 K HN 0.520 nan 8.250 nan 0.000 0.450 179 S N 2.450 118.003 115.700 -0.245 0.000 2.475 179 S HA 0.518 4.988 4.470 -0.001 0.000 0.298 179 S C -0.606 173.706 174.600 -0.480 0.000 1.119 179 S CA -0.797 57.096 58.200 -0.511 0.000 1.085 179 S CB 1.017 63.521 63.200 -1.159 0.000 1.028 179 S HN 0.416 nan 8.310 nan 0.000 0.489 180 R N 1.259 121.636 120.500 -0.205 0.000 2.621 180 R HA 0.486 4.825 4.340 -0.001 0.000 0.284 180 R C -1.707 174.790 176.300 0.328 0.000 0.998 180 R CA -0.364 55.783 56.100 0.078 0.000 0.895 180 R CB 1.414 31.768 30.300 0.090 0.000 1.195 180 R HN 0.616 nan 8.270 nan 0.000 0.450 181 F N 1.606 121.750 119.950 0.323 0.000 2.402 181 F HA 0.605 5.131 4.527 -0.001 0.000 0.355 181 F C 0.030 175.971 175.800 0.235 0.000 1.123 181 F CA 0.032 58.233 58.000 0.336 0.000 1.021 181 F CB 1.657 40.903 39.000 0.411 0.000 1.160 181 F HN 0.439 nan 8.300 nan 0.000 0.451 182 T N 2.990 117.501 114.554 -0.071 0.000 2.618 182 T HA 0.558 4.907 4.350 -0.001 0.000 0.286 182 T C -1.661 172.964 174.700 -0.125 0.000 1.027 182 T CA -0.295 61.757 62.100 -0.081 0.000 1.063 182 T CB 1.355 70.184 68.868 -0.066 0.000 1.440 182 T HN 0.732 nan 8.240 nan 0.000 0.505 183 D N -0.913 119.428 120.400 -0.098 0.000 2.838 183 D HA 0.256 4.896 4.640 -0.001 0.000 0.334 183 D C -0.084 176.186 176.300 -0.049 0.000 1.315 183 D CA -0.265 53.702 54.000 -0.055 0.000 0.917 183 D CB -0.286 40.557 40.800 0.073 0.000 1.435 183 D HN 0.520 nan 8.370 nan 0.000 0.517 184 D N -1.235 119.149 120.400 -0.026 0.000 2.371 184 D HA -0.046 4.594 4.640 -0.001 0.000 0.221 184 D C 0.298 176.584 176.300 -0.022 0.000 0.986 184 D CA 0.597 54.582 54.000 -0.025 0.000 0.899 184 D CB -0.243 40.546 40.800 -0.018 0.000 0.902 184 D HN 0.265 nan 8.370 nan 0.000 0.530 185 D N 0.510 120.897 120.400 -0.022 0.000 2.339 185 D HA 0.027 4.667 4.640 -0.001 0.000 0.217 185 D C 0.335 176.606 176.300 -0.048 0.000 1.050 185 D CA 0.004 53.988 54.000 -0.026 0.000 0.856 185 D CB 0.113 40.905 40.800 -0.013 0.000 0.922 185 D HN 0.219 nan 8.370 nan 0.000 0.518 186 K N -0.061 120.301 120.400 -0.064 0.000 3.129 186 K HA -0.123 4.197 4.320 -0.001 0.000 0.273 186 K C -0.340 176.193 176.600 -0.113 0.000 1.123 186 K CA 0.426 56.668 56.287 -0.074 0.000 0.800 186 K CB -2.267 30.206 32.500 -0.044 0.000 1.238 186 K HN 0.125 nan 8.250 nan 0.000 0.492 187 T N 1.413 115.847 114.554 -0.200 0.000 2.901 187 T HA 0.013 4.362 4.350 -0.001 0.000 0.301 187 T C 0.251 174.736 174.700 -0.358 0.000 1.012 187 T CA -0.237 61.679 62.100 -0.306 0.000 1.135 187 T CB 0.842 69.437 68.868 -0.455 0.000 0.936 187 T HN 0.091 nan 8.240 nan 0.000 0.539 188 D N 1.648 121.942 120.400 -0.178 0.000 2.508 188 D HA 0.037 4.677 4.640 -0.001 0.000 0.224 188 D C 1.220 177.531 176.300 0.019 0.000 1.171 188 D CA -0.160 53.813 54.000 -0.045 0.000 1.006 188 D CB -0.007 40.810 40.800 0.028 0.000 1.073 188 D HN 0.503 nan 8.370 nan 0.000 0.513 189 H N 1.920 121.091 119.070 0.169 0.000 2.353 189 H HA 0.060 4.616 4.556 -0.001 0.000 0.300 189 H C 0.405 175.887 175.328 0.256 0.000 1.090 189 H CA 0.785 56.961 56.048 0.212 0.000 1.327 189 H CB 0.297 30.220 29.762 0.268 0.000 1.383 189 H HN 0.298 nan 8.280 nan 0.000 0.508 190 L N -0.551 120.957 121.223 0.475 0.000 2.591 190 L HA 0.294 4.634 4.340 -0.001 0.000 0.257 190 L C -1.171 176.063 176.870 0.606 0.000 0.935 190 L CA -0.265 54.857 54.840 0.470 0.000 0.873 190 L CB 2.266 44.577 42.059 0.420 0.000 1.397 190 L HN -0.171 nan 8.230 nan 0.000 0.414 191 S N 2.793 118.802 115.700 0.514 0.000 2.500 191 S HA 0.875 5.345 4.470 -0.001 0.000 0.301 191 S C -1.631 173.325 174.600 0.595 0.000 1.092 191 S CA -0.405 58.053 58.200 0.429 0.000 1.030 191 S CB 1.185 64.517 63.200 0.219 0.000 1.031 191 S HN 0.649 nan 8.310 nan 0.000 0.483 192 W N 1.404 122.870 121.300 0.277 0.000 3.074 192 W HA 0.780 5.440 4.660 -0.000 0.000 0.332 192 W C -1.480 175.272 176.519 0.388 0.000 1.253 192 W CA -0.768 56.770 57.345 0.322 0.000 1.180 192 W CB 0.745 30.439 29.460 0.389 0.000 1.445 192 W HN 0.567 nan 8.180 nan 0.000 0.573 193 E N 2.144 122.661 120.200 0.528 0.000 2.293 193 E HA 0.544 4.893 4.350 -0.001 0.000 0.270 193 E C -1.074 175.882 176.600 0.593 0.000 0.879 193 E CA -0.781 55.833 56.400 0.356 0.000 0.756 193 E CB 1.824 31.621 29.700 0.162 0.000 1.208 193 E HN 0.596 nan 8.360 nan 0.000 0.428 194 W N 2.167 123.586 121.300 0.199 0.000 2.988 194 W HA 0.542 5.202 4.660 -0.000 0.000 0.355 194 W C -1.469 175.109 176.519 0.099 0.000 1.233 194 W CA -0.841 56.600 57.345 0.160 0.000 1.176 194 W CB 0.353 29.901 29.460 0.146 0.000 1.477 194 W HN 0.325 nan 8.180 nan 0.000 0.582 195 N N 1.028 119.841 118.700 0.188 0.000 2.265 195 N HA 0.669 5.409 4.740 -0.001 0.000 0.300 195 N C -1.927 173.665 175.510 0.136 0.000 1.148 195 N CA -0.593 52.483 53.050 0.042 0.000 0.772 195 N CB 2.908 41.428 38.487 0.055 0.000 1.434 195 N HN 0.397 nan 8.380 nan 0.000 0.481 196 L N 0.660 121.944 121.223 0.101 0.000 2.436 196 L HA 0.554 4.894 4.340 -0.001 0.000 0.268 196 L C -0.984 176.001 176.870 0.192 0.000 0.974 196 L CA -0.109 54.841 54.840 0.183 0.000 0.826 196 L CB 1.998 44.104 42.059 0.078 0.000 1.291 196 L HN 0.505 nan 8.230 nan 0.000 0.406 197 T N 5.843 120.502 114.554 0.175 0.000 2.841 197 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 197 T C -0.553 174.212 174.700 0.107 0.000 0.991 197 T CA -0.339 61.853 62.100 0.155 0.000 0.966 197 T CB 1.213 70.146 68.868 0.109 0.000 0.962 197 T HN 0.309 nan 8.240 nan 0.000 0.438 198 I N 3.802 124.445 120.570 0.121 0.000 2.315 198 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 198 I C 0.427 176.545 176.117 0.002 0.000 1.006 198 I CA -0.540 60.782 61.300 0.037 0.000 1.265 198 I CB 0.889 38.936 38.000 0.078 0.000 1.387 198 I HN 0.503 nan 8.210 nan 0.000 0.475 199 K N 4.765 125.118 120.400 -0.078 0.000 2.395 199 K HA 0.470 4.790 4.320 -0.001 0.000 0.245 199 K C 0.654 177.177 176.600 -0.129 0.000 1.017 199 K CA -0.920 55.319 56.287 -0.080 0.000 0.852 199 K CB 2.511 34.970 32.500 -0.068 0.000 1.311 199 K HN 0.295 nan 8.250 nan 0.000 0.452 200 K N 0.482 120.828 120.400 -0.091 0.000 2.148 200 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 200 K C -0.052 176.462 176.600 -0.144 0.000 1.050 200 K CA 1.181 57.411 56.287 -0.095 0.000 0.942 200 K CB 0.123 32.594 32.500 -0.050 0.000 0.724 200 K HN 0.444 nan 8.250 nan 0.000 0.446 201 D N -1.843 118.466 120.400 -0.153 0.000 2.570 201 D HA 0.168 4.808 4.640 -0.001 0.000 0.244 201 D C -0.554 175.638 176.300 -0.181 0.000 1.178 201 D CA -0.623 53.278 54.000 -0.165 0.000 0.881 201 D CB 0.802 41.589 40.800 -0.021 0.000 1.453 201 D HN -0.130 nan 8.370 nan 0.000 0.447 202 W N 0.000 121.315 121.300 0.025 0.000 2.388 202 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 202 W CA 0.000 57.361 57.345 0.026 0.000 1.226 202 W CB 0.000 29.472 29.460 0.019 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535