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 2f1x_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXHQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPGG SR 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.726 174.700 0.044 0.000 1.109 63 T CA 0.000 61.684 62.100 -0.693 0.000 1.349 63 T CB 0.000 68.714 68.868 -0.257 0.000 0.612 64 S N 0.638 116.342 115.700 0.006 0.000 2.605 64 S HA 0.164 4.611 4.470 -0.038 0.000 0.217 64 S C 1.457 176.319 174.600 0.437 0.000 0.958 64 S CA 0.032 58.365 58.200 0.223 0.000 0.919 64 S CB -1.073 62.120 63.200 -0.012 0.000 0.780 64 S HN 0.848 nan 8.310 nan 0.000 0.507 65 W N 2.428 123.760 121.300 0.053 0.000 3.278 65 W HA 0.348 4.984 4.660 -0.040 0.000 0.308 65 W C 0.528 177.084 176.519 0.061 0.000 1.253 65 W CA -1.253 56.127 57.345 0.058 0.000 1.759 65 W CB -0.051 29.430 29.460 0.035 0.000 1.093 65 W HN 0.077 nan 8.180 nan 0.000 0.648 66 R N 1.714 122.455 120.500 0.403 0.000 2.756 66 R HA 0.092 4.409 4.340 -0.038 0.000 0.264 66 R C 0.908 177.144 176.300 -0.106 0.000 1.026 66 R CA 0.785 56.739 56.100 -0.243 0.000 1.121 66 R CB 0.533 30.867 30.300 0.056 0.000 0.999 66 R HN 0.107 nan 8.270 nan 0.000 0.449 67 S N -0.160 115.426 115.700 -0.189 0.000 2.501 67 S HA -0.052 4.395 4.470 -0.038 0.000 0.220 67 S C 0.152 174.667 174.600 -0.142 0.000 0.997 67 S CA 0.263 58.386 58.200 -0.128 0.000 0.919 67 S CB -0.387 62.729 63.200 -0.140 0.000 0.778 67 S HN 0.817 nan 8.310 nan 0.000 0.523 68 E N -0.322 119.806 120.200 -0.119 0.000 2.430 68 E HA 0.786 5.113 4.350 -0.038 0.000 0.279 68 E C -1.278 175.307 176.600 -0.025 0.000 1.003 68 E CA -1.420 54.887 56.400 -0.155 0.000 0.801 68 E CB 1.559 31.171 29.700 -0.148 0.000 1.313 68 E HN 0.246 nan 8.360 nan 0.000 0.459 69 A N 0.673 123.489 122.820 -0.007 0.000 2.583 69 A HA 0.628 4.925 4.320 -0.038 0.000 0.292 69 A C -1.356 176.435 177.584 0.345 0.000 1.045 69 A CA -0.686 51.460 52.037 0.182 0.000 0.672 69 A CB 1.950 21.028 19.000 0.130 0.000 1.283 69 A HN 0.462 nan 8.150 nan 0.000 0.419 70 T N 1.743 116.541 114.554 0.407 0.000 2.840 70 T HA 0.704 5.031 4.350 -0.038 0.000 0.287 70 T C -0.884 174.061 174.700 0.408 0.000 0.991 70 T CA -0.066 62.272 62.100 0.397 0.000 0.964 70 T CB 0.233 69.272 68.868 0.284 0.000 0.954 70 T HN 1.138 nan 8.240 nan 0.000 0.438 71 F N 0.520 120.563 119.950 0.156 0.000 2.613 71 F HA 0.778 5.281 4.527 -0.040 0.000 0.310 71 F C -0.556 175.354 175.800 0.184 0.000 1.085 71 F CA -1.312 56.778 58.000 0.149 0.000 0.945 71 F CB 1.465 40.539 39.000 0.125 0.000 1.298 71 F HN 0.309 nan 8.300 nan 0.000 0.455 72 Q N 1.569 121.521 119.800 0.254 0.000 2.333 72 Q HA 0.634 4.951 4.340 -0.038 0.000 0.266 72 Q C -1.989 174.230 176.000 0.365 0.000 1.053 72 Q CA -1.059 54.866 55.803 0.203 0.000 0.890 72 Q CB 3.118 31.962 28.738 0.177 0.000 1.337 72 Q HN 0.713 nan 8.270 nan 0.000 0.474 73 F N 0.326 120.355 119.950 0.131 0.000 2.839 73 F HA 0.287 4.792 4.527 -0.036 0.000 0.344 73 F C -1.489 174.413 175.800 0.169 0.000 1.242 73 F CA -0.379 57.705 58.000 0.138 0.000 1.091 73 F CB 1.503 40.559 39.000 0.094 0.000 1.374 73 F HN 0.348 nan 8.300 nan 0.000 0.553 74 T N 5.693 120.189 114.554 -0.096 0.000 2.799 74 T HA 0.602 4.929 4.350 -0.038 0.000 0.286 74 T C -0.728 173.701 174.700 -0.451 0.000 0.973 74 T CA -0.458 61.537 62.100 -0.175 0.000 1.035 74 T CB 1.549 70.408 68.868 -0.015 0.000 0.932 74 T HN 0.333 nan 8.240 nan 0.000 0.469 75 V N 4.204 123.946 119.914 -0.287 0.000 2.357 75 V HA 0.331 4.428 4.120 -0.038 0.000 0.284 75 V C -0.022 176.098 176.094 0.043 0.000 1.018 75 V CA -0.884 61.307 62.300 -0.180 0.000 0.841 75 V CB 1.290 33.132 31.823 0.031 0.000 0.991 75 V HN 0.822 nan 8.190 nan 0.000 0.437 76 E N 3.220 123.443 120.200 0.037 0.000 2.314 76 E HA 0.576 4.903 4.350 -0.038 0.000 0.262 76 E C 0.324 176.997 176.600 0.121 0.000 1.093 76 E CA -0.692 55.752 56.400 0.072 0.000 0.908 76 E CB 0.239 29.966 29.700 0.045 0.000 1.091 76 E HN 0.454 nan 8.360 nan 0.000 0.425 77 R N 0.432 121.002 120.500 0.115 0.000 3.405 77 R HA -0.262 4.055 4.340 -0.038 0.000 0.258 77 R C 0.446 176.840 176.300 0.157 0.000 1.030 77 R CA 0.138 56.307 56.100 0.116 0.000 0.691 77 R CB -1.756 28.591 30.300 0.079 0.000 1.093 77 R HN 0.553 nan 8.270 nan 0.000 0.448 78 F N 1.144 121.125 119.950 0.052 0.000 2.120 78 F HA -0.283 4.223 4.527 -0.035 0.000 0.300 78 F C 2.542 178.448 175.800 0.177 0.000 1.095 78 F CA 2.183 60.226 58.000 0.072 0.000 1.249 78 F CB -0.210 38.768 39.000 -0.036 0.000 0.995 78 F HN 0.295 nan 8.300 nan 0.000 0.480 79 S N 0.051 115.869 115.700 0.198 0.000 2.440 79 S HA -0.200 4.247 4.470 -0.038 0.000 0.238 79 S C 1.921 176.646 174.600 0.208 0.000 1.010 79 S CA 1.115 59.454 58.200 0.230 0.000 0.972 79 S CB -0.661 62.657 63.200 0.197 0.000 0.774 79 S HN 0.549 nan 8.310 nan 0.000 0.501 80 R N -0.079 120.492 120.500 0.117 0.000 2.300 80 R HA 0.340 4.657 4.340 -0.038 0.000 0.199 80 R C -0.070 176.249 176.300 0.032 0.000 0.920 80 R CA -0.316 55.828 56.100 0.074 0.000 1.046 80 R CB -0.330 30.006 30.300 0.059 0.000 0.984 80 R HN 0.326 nan 8.270 nan 0.000 0.493 81 L N 2.085 123.314 121.223 0.009 0.000 2.628 81 L HA -0.102 4.215 4.340 -0.038 0.000 0.274 81 L C 0.740 177.563 176.870 -0.078 0.000 1.209 81 L CA 0.910 55.730 54.840 -0.034 0.000 0.930 81 L CB 0.756 42.753 42.059 -0.104 0.000 1.183 81 L HN 0.088 nan 8.230 nan 0.000 0.492 82 S N 2.430 118.103 115.700 -0.044 0.000 2.847 82 S HA 0.341 4.788 4.470 -0.038 0.000 0.254 82 S C -0.104 174.490 174.600 -0.011 0.000 1.039 82 S CA -0.040 58.135 58.200 -0.042 0.000 1.113 82 S CB -0.179 63.003 63.200 -0.030 0.000 1.092 82 S HN 0.758 nan 8.310 nan 0.000 0.620 83 E N -0.105 120.095 120.200 0.001 0.000 2.447 83 E HA 0.566 4.893 4.350 -0.038 0.000 0.279 83 E C -1.182 175.445 176.600 0.045 0.000 1.053 83 E CA -1.012 55.402 56.400 0.023 0.000 0.840 83 E CB 0.734 30.445 29.700 0.017 0.000 1.409 83 E HN -0.052 nan 8.360 nan 0.000 0.461 84 S N 0.226 115.958 115.700 0.054 0.000 2.565 84 S HA 0.438 4.885 4.470 -0.038 0.000 0.276 84 S C -0.137 174.516 174.600 0.088 0.000 1.326 84 S CA -0.320 57.926 58.200 0.076 0.000 1.045 84 S CB 0.402 63.639 63.200 0.061 0.000 0.918 84 S HN 0.667 nan 8.310 nan 0.000 0.505 85 V N 3.294 123.284 119.914 0.127 0.000 2.914 85 V HA 0.845 4.942 4.120 -0.038 0.000 0.314 85 V C -0.915 175.296 176.094 0.195 0.000 1.084 85 V CA -1.083 61.324 62.300 0.178 0.000 0.963 85 V CB 1.516 33.485 31.823 0.243 0.000 1.025 85 V HN 0.763 nan 8.190 nan 0.000 0.432 86 L N 2.876 124.176 121.223 0.128 0.000 2.381 86 L HA 0.835 5.152 4.340 -0.038 0.000 0.268 86 L C 0.386 177.037 176.870 -0.365 0.000 0.997 86 L CA 0.137 54.937 54.840 -0.067 0.000 0.818 86 L CB 2.335 44.368 42.059 -0.044 0.000 1.310 86 L HN 1.168 nan 8.230 nan 0.000 0.416 87 S N 4.424 119.594 115.700 -0.884 0.000 2.652 87 S HA 0.710 5.157 4.470 -0.038 0.000 0.270 87 S C -2.539 171.821 174.600 -0.400 0.000 1.243 87 S CA -1.068 56.423 58.200 -1.181 0.000 0.999 87 S CB 0.950 63.264 63.200 -1.477 0.000 0.973 87 S HN 0.564 nan 8.310 nan 0.000 0.544 88 P HA 0.327 nan 4.420 nan 0.000 0.274 88 P C -2.589 174.638 177.300 -0.122 0.000 1.237 88 P CA -1.475 61.569 63.100 -0.095 0.000 0.793 88 P CB -0.578 31.120 31.700 -0.003 0.000 0.977 89 P HA 0.074 nan 4.420 nan 0.000 0.274 89 P C -0.718 176.384 177.300 -0.330 0.000 1.237 89 P CA -0.072 62.847 63.100 -0.302 0.000 0.793 89 P CB 0.729 32.173 31.700 -0.428 0.000 0.977 90 C N 3.867 122.824 119.300 -0.571 0.000 2.397 90 C HA 0.611 5.048 4.460 -0.038 0.000 0.325 90 C C -0.746 174.010 174.990 -0.390 0.000 1.201 90 C CA -0.720 57.976 59.018 -0.537 0.000 1.377 90 C CB -1.013 25.928 27.740 -1.332 0.000 2.038 90 C HN 0.393 nan 8.230 nan 0.000 0.457 91 F N 4.835 124.741 119.950 -0.074 0.000 2.394 91 F HA 0.665 5.168 4.527 -0.040 0.000 0.340 91 F C 0.425 176.297 175.800 0.120 0.000 1.105 91 F CA -0.147 57.892 58.000 0.064 0.000 1.124 91 F CB 1.505 40.526 39.000 0.034 0.000 1.145 91 F HN 0.344 nan 8.300 nan 0.000 0.505 92 V N 3.907 124.057 119.914 0.394 0.000 2.777 92 V HA 0.415 4.512 4.120 -0.038 0.000 0.306 92 V C -0.258 176.078 176.094 0.403 0.000 1.112 92 V CA -1.406 61.059 62.300 0.275 0.000 0.917 92 V CB 1.953 33.727 31.823 -0.082 0.000 1.018 92 V HN 0.667 nan 8.190 nan 0.000 0.426 93 R N 2.975 123.644 120.500 0.281 0.000 3.516 93 R HA -0.211 4.106 4.340 -0.038 0.000 0.271 93 R C 0.539 176.994 176.300 0.260 0.000 1.098 93 R CA 0.902 57.153 56.100 0.251 0.000 0.732 93 R CB -2.044 28.404 30.300 0.246 0.000 1.152 93 R HN 1.058 nan 8.270 nan 0.000 0.455 94 N N -1.296 117.582 118.700 0.296 0.000 2.725 94 N HA -0.221 4.496 4.740 -0.038 0.000 0.249 94 N C -0.673 174.972 175.510 0.226 0.000 1.103 94 N CA 1.514 54.721 53.050 0.262 0.000 0.707 94 N CB -0.438 38.150 38.487 0.169 0.000 1.043 94 N HN 0.456 nan 8.380 nan 0.000 0.553 95 L N -0.423 120.918 121.223 0.195 0.000 2.370 95 L HA 0.654 4.971 4.340 -0.038 0.000 0.266 95 L C -2.310 174.294 176.870 -0.445 0.000 1.002 95 L CA -1.874 52.859 54.840 -0.178 0.000 0.818 95 L CB 2.498 44.306 42.059 -0.419 0.000 1.325 95 L HN -0.200 nan 8.230 nan 0.000 0.418 96 P HA 0.172 nan 4.420 nan 0.000 0.297 96 P C -1.659 175.166 177.300 -0.791 0.000 1.342 96 P CA -0.407 62.034 63.100 -1.099 0.000 0.801 96 P CB 0.358 31.514 31.700 -0.906 0.000 0.920 97 W N 4.065 125.009 121.300 -0.594 0.000 2.496 97 W HA 0.516 5.152 4.660 -0.038 0.000 0.327 97 W C 0.520 176.876 176.519 -0.272 0.000 1.086 97 W CA -0.264 56.867 57.345 -0.358 0.000 1.222 97 W CB 1.755 31.054 29.460 -0.269 0.000 1.304 97 W HN 0.155 nan 8.180 nan 0.000 0.547 98 K N 2.471 122.975 120.400 0.174 0.000 2.482 98 K HA 0.600 4.897 4.320 -0.038 0.000 0.257 98 K C -1.135 175.640 176.600 0.291 0.000 0.969 98 K CA -1.090 55.301 56.287 0.174 0.000 0.842 98 K CB 2.571 35.059 32.500 -0.021 0.000 1.359 98 K HN 0.315 nan 8.250 nan 0.000 0.441 99 I N 2.489 123.182 120.570 0.205 0.000 2.336 99 I HA 0.307 4.454 4.170 -0.038 0.000 0.292 99 I C -0.354 175.818 176.117 0.091 0.000 0.991 99 I CA -0.502 60.927 61.300 0.215 0.000 1.227 99 I CB 1.263 39.384 38.000 0.201 0.000 1.366 99 I HN 0.439 nan 8.210 nan 0.000 0.466 100 M N 7.708 127.443 119.600 0.225 0.000 2.227 100 M HA 0.596 5.053 4.480 -0.038 0.000 0.335 100 M C -1.746 174.685 176.300 0.218 0.000 1.053 100 M CA -0.479 54.937 55.300 0.193 0.000 0.973 100 M CB 1.568 34.295 32.600 0.212 0.000 1.623 100 M HN 0.312 nan 8.290 nan 0.000 0.434 101 V N 6.689 126.672 119.914 0.115 0.000 2.823 101 V HA 0.797 4.894 4.120 -0.038 0.000 0.312 101 V C -0.341 175.841 176.094 0.147 0.000 1.072 101 V CA -0.717 61.595 62.300 0.020 0.000 0.937 101 V CB 2.058 33.666 31.823 -0.358 0.000 1.013 101 V HN 0.983 nan 8.190 nan 0.000 0.430 102 M N 4.430 124.160 119.600 0.216 0.000 2.624 102 M HA 0.490 4.947 4.480 -0.038 0.000 0.286 102 M C -3.488 172.932 176.300 0.200 0.000 1.095 102 M CA -1.147 54.266 55.300 0.190 0.000 0.865 102 M CB 2.214 34.905 32.600 0.151 0.000 1.762 102 M HN 0.396 nan 8.290 nan 0.000 0.527 103 P HA 0.421 nan 4.420 nan 0.000 0.275 103 P C -1.161 176.007 177.300 -0.220 0.000 1.227 103 P CA -0.119 62.789 63.100 -0.320 0.000 0.781 103 P CB 0.764 31.907 31.700 -0.928 0.000 0.906 104 R N 2.077 122.382 120.500 -0.325 0.000 2.750 104 R HA 0.636 4.953 4.340 -0.038 0.000 0.281 104 R C -0.271 175.759 176.300 -0.451 0.000 0.972 104 R CA -0.599 55.409 56.100 -0.154 0.000 0.912 104 R CB 1.049 31.376 30.300 0.045 0.000 1.187 104 R HN 0.411 nan 8.270 nan 0.000 0.464 112 Q N 2.431 122.335 119.800 0.174 0.000 2.307 112 Q HA 0.180 4.497 4.340 -0.038 0.000 0.261 112 Q C -0.089 175.920 176.000 0.014 0.000 1.051 112 Q CA 0.451 56.315 55.803 0.102 0.000 0.911 112 Q CB 1.602 30.387 28.738 0.077 0.000 1.227 112 Q HN 0.053 nan 8.270 nan 0.000 0.418 113 K N 1.712 122.090 120.400 -0.037 0.000 2.156 113 K HA 0.378 4.675 4.320 -0.038 0.000 0.271 113 K C -0.657 175.916 176.600 -0.045 0.000 0.995 113 K CA -0.294 55.835 56.287 -0.263 0.000 0.890 113 K CB 0.973 33.204 32.500 -0.449 0.000 1.073 113 K HN 0.681 nan 8.250 nan 0.000 0.454 114 S N 1.009 116.664 115.700 -0.075 0.000 2.634 114 S HA 0.476 4.923 4.470 -0.038 0.000 0.296 114 S C -0.743 174.023 174.600 0.277 0.000 1.104 114 S CA -0.955 57.320 58.200 0.126 0.000 0.920 114 S CB 1.627 64.874 63.200 0.079 0.000 1.111 114 S HN 0.229 nan 8.310 nan 0.000 0.493 115 V N 1.523 121.651 119.914 0.356 0.000 2.406 115 V HA 0.623 4.720 4.120 -0.038 0.000 0.272 115 V C 0.954 177.253 176.094 0.342 0.000 1.043 115 V CA -0.088 62.485 62.300 0.455 0.000 0.915 115 V CB 0.774 32.814 31.823 0.361 0.000 0.988 115 V HN 1.083 nan 8.190 nan 0.000 0.466 116 G N 4.562 113.559 108.800 0.328 0.000 2.319 116 G HA2 0.540 4.477 3.960 -0.038 0.000 0.308 116 G HA3 0.540 4.477 3.960 -0.038 0.000 0.308 116 G C -1.106 173.940 174.900 0.243 0.000 1.117 116 G CA -0.145 45.123 45.100 0.280 0.000 0.903 116 G HN 0.433 nan 8.290 nan 0.000 0.436 117 F N 3.932 123.707 119.950 -0.291 0.000 2.539 117 F HA 0.746 5.251 4.527 -0.036 0.000 0.328 117 F C -1.779 173.733 175.800 -0.480 0.000 1.148 117 F CA -2.613 55.212 58.000 -0.292 0.000 0.940 117 F CB 1.124 39.808 39.000 -0.527 0.000 1.194 117 F HN 0.323 nan 8.300 nan 0.000 0.438 118 F N 5.465 125.642 119.950 0.378 0.000 2.588 118 F HA 0.576 5.080 4.527 -0.038 0.000 0.314 118 F C -1.026 174.915 175.800 0.234 0.000 1.069 118 F CA -1.257 56.846 58.000 0.171 0.000 0.931 118 F CB 1.787 40.862 39.000 0.126 0.000 1.260 118 F HN 0.260 nan 8.300 nan 0.000 0.465 119 L N 2.533 124.024 121.223 0.446 0.000 2.272 119 L HA 0.482 4.799 4.340 -0.038 0.000 0.289 119 L C -0.602 176.598 176.870 0.549 0.000 1.032 119 L CA -0.185 54.936 54.840 0.468 0.000 0.810 119 L CB 1.229 43.574 42.059 0.477 0.000 1.205 119 L HN 0.712 nan 8.230 nan 0.000 0.422 120 Q N 5.041 125.073 119.800 0.387 0.000 2.316 120 Q HA 0.493 4.810 4.340 -0.038 0.000 0.264 120 Q C -1.684 174.334 176.000 0.030 0.000 0.987 120 Q CA -0.669 55.288 55.803 0.257 0.000 0.852 120 Q CB 1.755 30.576 28.738 0.138 0.000 1.287 120 Q HN 0.845 nan 8.270 nan 0.000 0.448 121 C N 4.786 124.014 119.300 -0.120 0.000 2.369 121 C HA 0.432 4.869 4.460 -0.038 0.000 0.322 121 C C 0.092 174.722 174.990 -0.600 0.000 1.258 121 C CA -0.244 58.359 59.018 -0.692 0.000 1.487 121 C CB -0.185 26.744 27.740 -1.352 0.000 2.165 121 C HN 1.168 nan 8.230 nan 0.000 0.483 122 N N 3.135 121.365 118.700 -0.784 0.000 2.707 122 N HA -0.221 4.496 4.740 -0.038 0.000 0.253 122 N C 0.886 176.104 175.510 -0.486 0.000 0.998 122 N CA 1.049 53.626 53.050 -0.788 0.000 0.751 122 N CB -0.549 37.105 38.487 -1.389 0.000 0.920 122 N HN 0.919 nan 8.380 nan 0.000 0.539 123 A N -0.423 122.253 122.820 -0.240 0.000 2.014 123 A HA -0.036 4.261 4.320 -0.038 0.000 0.218 123 A C 1.914 179.460 177.584 -0.062 0.000 1.163 123 A CA 1.483 53.478 52.037 -0.070 0.000 0.652 123 A CB -0.140 18.841 19.000 -0.031 0.000 0.808 123 A HN 0.489 nan 8.150 nan 0.000 0.449 124 E N 0.279 120.411 120.200 -0.114 0.000 2.285 124 E HA 0.024 4.351 4.350 -0.038 0.000 0.194 124 E C 1.001 177.559 176.600 -0.069 0.000 0.997 124 E CA 0.394 56.748 56.400 -0.076 0.000 0.845 124 E CB -0.125 29.527 29.700 -0.080 0.000 0.782 124 E HN 0.429 nan 8.360 nan 0.000 0.491 125 S N 0.793 116.419 115.700 -0.123 0.000 2.546 125 S HA -0.072 4.375 4.470 -0.038 0.000 0.290 125 S C 0.575 175.176 174.600 0.001 0.000 1.290 125 S CA -0.241 57.898 58.200 -0.102 0.000 1.069 125 S CB 0.371 63.419 63.200 -0.252 0.000 0.846 125 S HN 0.114 nan 8.310 nan 0.000 0.495 126 D N 2.771 123.175 120.400 0.007 0.000 2.183 126 D HA -0.027 4.590 4.640 -0.038 0.000 0.203 126 D C 1.032 177.361 176.300 0.050 0.000 0.969 126 D CA 0.445 54.460 54.000 0.025 0.000 0.842 126 D CB -0.453 40.352 40.800 0.008 0.000 0.957 126 D HN 0.549 nan 8.370 nan 0.000 0.484 127 S N 0.362 116.110 115.700 0.080 0.000 2.554 127 S HA -0.002 4.445 4.470 -0.038 0.000 0.290 127 S C 0.989 175.700 174.600 0.185 0.000 1.309 127 S CA 0.608 58.894 58.200 0.143 0.000 1.047 127 S CB 0.442 63.770 63.200 0.213 0.000 0.828 127 S HN 0.327 nan 8.310 nan 0.000 0.509 128 T N -0.364 114.195 114.554 0.008 0.000 3.337 128 T HA 0.301 4.628 4.350 -0.038 0.000 0.299 128 T C 0.484 175.108 174.700 -0.127 0.000 0.998 128 T CA 0.074 61.967 62.100 -0.345 0.000 0.948 128 T CB -0.306 68.114 68.868 -0.746 0.000 1.170 128 T HN 0.625 nan 8.240 nan 0.000 0.508 129 S N -0.105 115.620 115.700 0.041 0.000 2.780 129 S HA 0.270 4.717 4.470 -0.038 0.000 0.248 129 S C 0.487 175.140 174.600 0.088 0.000 1.036 129 S CA -1.058 57.167 58.200 0.042 0.000 1.061 129 S CB -0.325 62.903 63.200 0.047 0.000 1.037 129 S HN 0.679 nan 8.310 nan 0.000 0.584 130 W N 2.596 123.955 121.300 0.099 0.000 2.283 130 W HA 0.776 5.414 4.660 -0.038 0.000 0.341 130 W C -0.541 176.062 176.519 0.139 0.000 1.206 130 W CA -0.511 56.887 57.345 0.089 0.000 1.294 130 W CB 0.380 29.875 29.460 0.057 0.000 1.154 130 W HN 0.379 nan 8.180 nan 0.000 0.613 131 S N 0.345 116.178 115.700 0.223 0.000 2.552 131 S HA 0.670 5.118 4.470 -0.038 0.000 0.272 131 S C -1.111 173.667 174.600 0.296 0.000 1.150 131 S CA -0.620 57.605 58.200 0.041 0.000 0.849 131 S CB 0.803 63.931 63.200 -0.119 0.000 1.113 131 S HN 1.446 nan 8.310 nan 0.000 0.458 132 C N 2.236 121.743 119.300 0.346 0.000 2.599 132 C HA 0.810 5.247 4.460 -0.038 0.000 0.354 132 C C -0.616 174.654 174.990 0.467 0.000 1.092 132 C CA -0.505 58.763 59.018 0.417 0.000 1.280 132 C CB 0.379 28.428 27.740 0.516 0.000 1.829 132 C HN 1.060 nan 8.230 nan 0.000 0.454 133 H N 2.988 122.183 119.070 0.210 0.000 2.723 133 H HA 0.755 5.288 4.556 -0.038 0.000 0.294 133 H C -0.038 175.414 175.328 0.207 0.000 1.079 133 H CA 0.799 56.938 56.048 0.152 0.000 1.411 133 H CB 1.246 31.036 29.762 0.046 0.000 1.439 133 H HN 1.142 nan 8.280 nan 0.000 0.474 134 A N 4.960 128.001 122.820 0.369 0.000 2.498 134 A HA 0.585 4.882 4.320 -0.038 0.000 0.298 134 A C -1.095 176.565 177.584 0.127 0.000 1.075 134 A CA -0.907 51.232 52.037 0.170 0.000 0.714 134 A CB 1.562 20.697 19.000 0.224 0.000 1.299 134 A HN 0.807 nan 8.150 nan 0.000 0.407 135 Q N 0.519 120.302 119.800 -0.028 0.000 2.377 135 Q HA 0.865 5.182 4.340 -0.038 0.000 0.271 135 Q C -0.692 175.277 176.000 -0.051 0.000 1.077 135 Q CA -0.793 55.013 55.803 0.005 0.000 0.820 135 Q CB 2.311 31.023 28.738 -0.042 0.000 1.347 135 Q HN 1.580 nan 8.270 nan 0.000 0.444 136 A N 1.405 124.247 122.820 0.038 0.000 2.609 136 A HA 0.660 4.957 4.320 -0.038 0.000 0.291 136 A C -1.430 176.220 177.584 0.112 0.000 1.096 136 A CA -0.718 51.318 52.037 -0.001 0.000 0.684 136 A CB 2.000 21.000 19.000 -0.001 0.000 1.282 136 A HN 0.490 nan 8.150 nan 0.000 0.412 137 V N 1.493 121.497 119.914 0.151 0.000 2.357 137 V HA 0.406 4.503 4.120 -0.038 0.000 0.284 137 V C -0.990 175.190 176.094 0.142 0.000 1.018 137 V CA -0.330 62.086 62.300 0.193 0.000 0.841 137 V CB 0.916 32.892 31.823 0.254 0.000 0.991 137 V HN 0.631 nan 8.190 nan 0.000 0.437 138 L N 5.979 127.264 121.223 0.104 0.000 2.257 138 L HA 0.525 4.843 4.340 -0.038 0.000 0.290 138 L C 0.065 177.086 176.870 0.251 0.000 1.044 138 L CA 0.317 55.087 54.840 -0.117 0.000 0.810 138 L CB 0.996 42.641 42.059 -0.691 0.000 1.193 138 L HN 0.623 nan 8.230 nan 0.000 0.425 139 K N 4.832 125.473 120.400 0.401 0.000 2.443 139 K HA 0.544 4.841 4.320 -0.038 0.000 0.252 139 K C -1.218 175.545 176.600 0.272 0.000 0.933 139 K CA -0.534 56.001 56.287 0.413 0.000 0.792 139 K CB 1.444 34.088 32.500 0.240 0.000 1.185 139 K HN 0.476 nan 8.250 nan 0.000 0.425 140 I N 6.136 126.808 120.570 0.171 0.000 2.297 140 I HA 0.207 4.354 4.170 -0.038 0.000 0.291 140 I C 0.324 176.373 176.117 -0.113 0.000 1.033 140 I CA -0.774 60.361 61.300 -0.276 0.000 1.253 140 I CB 0.846 38.521 38.000 -0.541 0.000 1.396 140 I HN 0.547 nan 8.210 nan 0.000 0.476 141 I N 6.489 126.939 120.570 -0.200 0.000 2.692 141 I HA -0.041 4.106 4.170 -0.038 0.000 0.284 141 I C 0.750 176.707 176.117 -0.267 0.000 1.159 141 I CA 0.331 61.531 61.300 -0.167 0.000 1.423 141 I CB 0.198 38.083 38.000 -0.192 0.000 1.380 141 I HN 0.599 nan 8.210 nan 0.000 0.580 142 N N 6.028 124.611 118.700 -0.194 0.000 2.469 142 N HA 0.137 4.854 4.740 -0.038 0.000 0.253 142 N C 0.473 175.817 175.510 -0.276 0.000 0.970 142 N CA -0.258 52.570 53.050 -0.369 0.000 0.940 142 N CB 0.750 38.994 38.487 -0.404 0.000 1.128 142 N HN 0.455 nan 8.380 nan 0.000 0.503 143 Y N 2.557 122.776 120.300 -0.136 0.000 2.256 143 Y HA -0.198 4.351 4.550 -0.002 0.000 0.288 143 Y C 2.164 178.000 175.900 -0.105 0.000 1.155 143 Y CA 1.018 59.056 58.100 -0.104 0.000 1.203 143 Y CB 0.303 38.703 38.460 -0.100 0.000 0.980 143 Y HN 0.448 nan 8.280 nan 0.000 0.530 144 R N -0.107 120.391 120.500 -0.004 0.000 2.040 144 R HA -0.020 4.297 4.340 -0.038 0.000 0.219 144 R C 0.068 176.331 176.300 -0.061 0.000 1.216 144 R CA 1.037 57.112 56.100 -0.041 0.000 0.952 144 R CB -0.346 29.904 30.300 -0.084 0.000 0.833 144 R HN -0.016 nan 8.270 nan 0.000 0.456 145 D N 0.561 120.897 120.400 -0.107 0.000 2.454 145 D HA 0.024 4.641 4.640 -0.038 0.000 0.225 145 D C -0.016 176.229 176.300 -0.091 0.000 1.081 145 D CA -0.154 53.792 54.000 -0.090 0.000 0.864 145 D CB 1.097 41.840 40.800 -0.095 0.000 1.040 145 D HN 0.040 nan 8.370 nan 0.000 0.517 146 D N 2.665 123.030 120.400 -0.058 0.000 2.158 146 D HA -0.215 4.402 4.640 -0.038 0.000 0.197 146 D C 1.308 177.587 176.300 -0.035 0.000 0.995 146 D CA 1.151 55.126 54.000 -0.042 0.000 0.846 146 D CB 0.389 41.174 40.800 -0.025 0.000 0.941 146 D HN 0.441 nan 8.370 nan 0.000 0.456 147 E N 0.104 120.281 120.200 -0.039 0.000 2.233 147 E HA -0.187 4.140 4.350 -0.038 0.000 0.199 147 E C 1.618 178.198 176.600 -0.033 0.000 1.004 147 E CA 0.896 57.275 56.400 -0.036 0.000 0.819 147 E CB -0.130 29.547 29.700 -0.039 0.000 0.738 147 E HN 0.480 nan 8.360 nan 0.000 0.478 148 K N 0.587 120.959 120.400 -0.047 0.000 2.437 148 K HA 0.137 4.434 4.320 -0.038 0.000 0.198 148 K C 0.276 176.910 176.600 0.058 0.000 1.024 148 K CA -0.167 56.099 56.287 -0.034 0.000 1.148 148 K CB 0.526 32.957 32.500 -0.115 0.000 0.860 148 K HN -0.150 nan 8.250 nan 0.000 0.515 149 S N 1.478 117.219 115.700 0.069 0.000 2.516 149 S HA 0.041 4.488 4.470 -0.038 0.000 0.282 149 S C -0.384 174.375 174.600 0.264 0.000 1.286 149 S CA -0.368 57.946 58.200 0.191 0.000 1.066 149 S CB 0.032 63.284 63.200 0.087 0.000 0.884 149 S HN 0.234 nan 8.310 nan 0.000 0.491 150 F N 4.502 124.574 119.950 0.204 0.000 2.444 150 F HA 0.353 4.856 4.527 -0.040 0.000 0.360 150 F C 0.618 176.462 175.800 0.073 0.000 1.106 150 F CA -0.232 57.788 58.000 0.033 0.000 1.170 150 F CB 0.219 39.106 39.000 -0.189 0.000 1.113 150 F HN 0.571 nan 8.300 nan 0.000 0.521 151 S N 6.531 122.313 115.700 0.136 0.000 2.569 151 S HA 0.800 5.247 4.470 -0.038 0.000 0.280 151 S C -1.000 173.612 174.600 0.020 0.000 1.111 151 S CA -1.063 57.283 58.200 0.244 0.000 0.887 151 S CB 2.476 65.777 63.200 0.168 0.000 1.095 151 S HN 0.782 nan 8.310 nan 0.000 0.476 152 R N 0.214 120.810 120.500 0.159 0.000 2.740 152 R HA 0.563 4.880 4.340 -0.038 0.000 0.273 152 R C -1.013 175.415 176.300 0.213 0.000 0.998 152 R CA -0.864 55.250 56.100 0.023 0.000 0.900 152 R CB 2.263 32.368 30.300 -0.324 0.000 1.223 152 R HN 0.667 nan 8.270 nan 0.000 0.466 153 R N 1.856 122.489 120.500 0.221 0.000 2.668 153 R HA 0.635 4.952 4.340 -0.038 0.000 0.279 153 R C -0.108 176.402 176.300 0.350 0.000 0.976 153 R CA -0.739 55.514 56.100 0.256 0.000 0.978 153 R CB 1.423 31.825 30.300 0.171 0.000 1.133 153 R HN 0.560 nan 8.270 nan 0.000 0.484 154 I N -3.002 117.743 120.570 0.291 0.000 3.074 154 I HA 0.699 4.846 4.170 -0.038 0.000 0.310 154 I C -0.912 175.350 176.117 0.242 0.000 1.153 154 I CA -0.838 60.647 61.300 0.309 0.000 0.993 154 I CB 2.627 40.845 38.000 0.363 0.000 1.237 154 I HN 0.445 nan 8.210 nan 0.000 0.443 155 S N 1.657 117.491 115.700 0.223 0.000 2.603 155 S HA 0.545 4.992 4.470 -0.038 0.000 0.274 155 S C -1.407 173.234 174.600 0.069 0.000 1.168 155 S CA -0.318 57.974 58.200 0.153 0.000 0.963 155 S CB 0.917 64.194 63.200 0.127 0.000 1.078 155 S HN 0.972 nan 8.310 nan 0.000 0.477 156 H N 3.899 122.918 119.070 -0.086 0.000 3.060 156 H HA 0.318 4.851 4.556 -0.038 0.000 0.330 156 H C -2.019 173.220 175.328 -0.149 0.000 1.305 156 H CA -0.686 55.069 56.048 -0.488 0.000 1.209 156 H CB 1.289 30.262 29.762 -1.316 0.000 1.913 156 H HN 0.534 nan 8.280 nan 0.000 0.534 157 L N 5.061 125.746 121.223 -0.898 0.000 2.270 157 L HA 0.319 4.636 4.340 -0.038 0.000 0.286 157 L C -1.172 175.312 176.870 -0.643 0.000 1.059 157 L CA -0.113 54.416 54.840 -0.519 0.000 0.839 157 L CB -1.021 40.709 42.059 -0.548 0.000 1.221 157 L HN 0.387 nan 8.230 nan 0.000 0.431 158 F N 6.747 126.617 119.950 -0.134 0.000 2.412 158 F HA 0.486 4.990 4.527 -0.038 0.000 0.348 158 F C 0.475 176.202 175.800 -0.121 0.000 1.102 158 F CA 0.004 58.044 58.000 0.066 0.000 1.196 158 F CB 0.791 40.007 39.000 0.359 0.000 1.144 158 F HN 0.498 nan 8.300 nan 0.000 0.541 159 F N -0.182 119.451 119.950 -0.529 0.000 2.877 159 F HA 0.247 4.751 4.527 -0.038 0.000 0.319 159 F C 1.017 176.339 175.800 -0.797 0.000 1.174 159 F CA -1.129 56.068 58.000 -1.337 0.000 0.903 159 F CB 0.613 39.120 39.000 -0.820 0.000 1.357 159 F HN 0.507 nan 8.300 nan 0.000 0.472 160 H N 0.552 119.109 119.070 -0.854 0.000 2.426 160 H HA -0.078 4.455 4.556 -0.038 0.000 0.298 160 H C 0.511 175.598 175.328 -0.401 0.000 1.107 160 H CA 2.316 58.212 56.048 -0.253 0.000 1.298 160 H CB -0.270 29.478 29.762 -0.023 0.000 1.377 160 H HN 0.732 nan 8.280 nan 0.000 0.519 161 K N 0.375 119.885 120.400 -1.485 0.000 2.400 161 K HA 0.079 4.376 4.320 -0.038 0.000 0.194 161 K C 0.090 176.251 176.600 -0.732 0.000 1.033 161 K CA 0.474 56.155 56.287 -1.009 0.000 1.021 161 K CB 0.574 32.519 32.500 -0.925 0.000 0.808 161 K HN 0.476 nan 8.250 nan 0.000 0.505 162 E N 1.076 120.758 120.200 -0.864 0.000 3.544 162 E HA 0.027 4.354 4.350 -0.038 0.000 0.264 162 E C -0.520 176.075 176.600 -0.008 0.000 1.225 162 E CA -0.132 56.099 56.400 -0.282 0.000 1.045 162 E CB 0.367 29.995 29.700 -0.119 0.000 1.338 162 E HN 0.307 nan 8.360 nan 0.000 0.395 163 N N 1.072 119.831 118.700 0.098 0.000 2.521 163 N HA -0.073 4.644 4.740 -0.038 0.000 0.188 163 N C -0.155 175.674 175.510 0.531 0.000 1.146 163 N CA 0.296 53.590 53.050 0.406 0.000 0.893 163 N CB 0.113 38.813 38.487 0.355 0.000 0.975 163 N HN 0.209 nan 8.380 nan 0.000 0.451 164 D N -1.166 119.474 120.400 0.400 0.000 2.661 164 D HA 0.297 4.914 4.640 -0.038 0.000 0.228 164 D C -1.576 174.950 176.300 0.377 0.000 1.183 164 D CA -0.716 53.566 54.000 0.471 0.000 0.844 164 D CB 1.063 42.011 40.800 0.247 0.000 1.555 164 D HN 0.166 nan 8.370 nan 0.000 0.453 165 W N 1.220 122.625 121.300 0.175 0.000 3.479 165 W HA 0.508 5.145 4.660 -0.039 0.000 0.304 165 W C -0.963 175.624 176.519 0.114 0.000 1.243 165 W CA -0.203 57.089 57.345 -0.089 0.000 1.202 165 W CB 1.942 31.001 29.460 -0.669 0.000 1.346 165 W HN 0.922 nan 8.180 nan 0.000 0.539 166 G N 1.759 110.354 108.800 -0.342 0.000 2.498 166 G HA2 0.412 4.349 3.960 -0.038 0.000 0.181 166 G HA3 0.412 4.349 3.960 -0.038 0.000 0.181 166 G C -2.398 171.767 174.900 -1.225 0.000 1.169 166 G CA -0.730 43.957 45.100 -0.688 0.000 0.992 166 G HN 0.248 nan 8.290 nan 0.000 0.490 167 F N 1.209 120.669 119.950 -0.816 0.000 2.539 167 F HA 0.468 4.972 4.527 -0.039 0.000 0.328 167 F C 1.338 176.838 175.800 -0.501 0.000 1.148 167 F CA -0.094 57.634 58.000 -0.453 0.000 0.940 167 F CB 2.450 41.420 39.000 -0.049 0.000 1.194 167 F HN 0.474 nan 8.300 nan 0.000 0.438 168 S N 0.484 116.176 115.700 -0.014 0.000 2.423 168 S HA -0.125 4.322 4.470 -0.038 0.000 0.231 168 S C 0.919 175.622 174.600 0.171 0.000 1.014 168 S CA 1.012 59.336 58.200 0.207 0.000 0.965 168 S CB -0.155 63.219 63.200 0.290 0.000 0.785 168 S HN 0.587 nan 8.310 nan 0.000 0.495 169 N N 0.157 118.958 118.700 0.168 0.000 2.699 169 N HA 0.273 4.990 4.740 -0.038 0.000 0.317 169 N C 0.117 175.704 175.510 0.129 0.000 1.661 169 N CA -0.772 52.359 53.050 0.135 0.000 0.979 169 N CB -0.501 38.042 38.487 0.093 0.000 1.329 169 N HN 0.274 nan 8.380 nan 0.000 0.497 170 F N 1.193 121.159 119.950 0.028 0.000 2.043 170 F HA 0.026 4.530 4.527 -0.039 0.000 0.297 170 F C 0.884 176.574 175.800 -0.183 0.000 1.121 170 F CA 1.536 59.496 58.000 -0.067 0.000 1.199 170 F CB 0.186 39.211 39.000 0.042 0.000 0.968 170 F HN 0.248 nan 8.300 nan 0.000 0.478 171 M N -1.322 118.196 119.600 -0.137 0.000 2.755 171 M HA 0.538 4.995 4.480 -0.038 0.000 0.273 171 M C -1.556 174.668 176.300 -0.126 0.000 1.278 171 M CA -0.784 54.265 55.300 -0.418 0.000 0.819 171 M CB 1.963 34.034 32.600 -0.881 0.000 1.694 171 M HN -0.086 nan 8.290 nan 0.000 0.460 172 A N 1.460 124.205 122.820 -0.125 0.000 2.331 172 A HA 0.217 4.514 4.320 -0.038 0.000 0.283 172 A C 0.347 177.960 177.584 0.049 0.000 1.142 172 A CA -0.520 51.524 52.037 0.011 0.000 0.812 172 A CB 0.147 19.160 19.000 0.021 0.000 1.074 172 A HN 1.072 nan 8.150 nan 0.000 0.497 173 W N 2.481 123.757 121.300 -0.040 0.000 2.335 173 W HA -0.251 4.389 4.660 -0.033 0.000 0.311 173 W C 2.145 178.679 176.519 0.026 0.000 1.213 173 W CA 2.780 60.126 57.345 0.003 0.000 1.274 173 W CB -0.368 29.065 29.460 -0.046 0.000 1.148 173 W HN 0.891 nan 8.180 nan 0.000 0.498 174 S N -0.205 115.626 115.700 0.218 0.000 2.387 174 S HA -0.311 4.137 4.470 -0.038 0.000 0.230 174 S C 1.669 176.295 174.600 0.044 0.000 1.035 174 S CA 1.744 60.024 58.200 0.133 0.000 1.014 174 S CB -0.759 62.515 63.200 0.124 0.000 0.836 174 S HN 0.527 nan 8.310 nan 0.000 0.466 175 E N 0.428 120.635 120.200 0.010 0.000 2.051 175 E HA -0.043 4.284 4.350 -0.038 0.000 0.189 175 E C 2.061 178.650 176.600 -0.018 0.000 0.979 175 E CA 0.938 57.342 56.400 0.008 0.000 0.803 175 E CB -0.153 29.546 29.700 -0.001 0.000 0.761 175 E HN 0.363 nan 8.360 nan 0.000 0.451 176 V N 1.124 120.918 119.914 -0.199 0.000 2.515 176 V HA -0.140 3.957 4.120 -0.038 0.000 0.250 176 V C 2.116 178.089 176.094 -0.202 0.000 1.058 176 V CA 2.247 64.357 62.300 -0.317 0.000 1.064 176 V CB -0.294 31.182 31.823 -0.579 0.000 0.675 176 V HN 0.584 nan 8.190 nan 0.000 0.461 177 T N -2.686 111.744 114.554 -0.207 0.000 3.235 177 T HA 0.068 4.395 4.350 -0.038 0.000 0.251 177 T C 0.524 175.218 174.700 -0.010 0.000 1.060 177 T CA -0.065 61.966 62.100 -0.115 0.000 0.949 177 T CB -0.372 68.405 68.868 -0.152 0.000 1.020 177 T HN 0.445 nan 8.240 nan 0.000 0.564 178 D N 3.227 123.634 120.400 0.012 0.000 2.365 178 D HA 0.170 4.787 4.640 -0.038 0.000 0.237 178 D C -1.248 175.068 176.300 0.026 0.000 1.190 178 D CA -2.233 51.786 54.000 0.033 0.000 0.867 178 D CB 1.963 42.790 40.800 0.045 0.000 1.050 178 D HN 0.089 nan 8.370 nan 0.000 0.491 179 P HA -0.127 nan 4.420 nan 0.000 0.227 179 P C 0.459 177.757 177.300 -0.003 0.000 1.145 179 P CA 0.820 63.928 63.100 0.013 0.000 0.769 179 P CB 0.586 32.296 31.700 0.018 0.000 0.769 180 E N -0.599 119.598 120.200 -0.005 0.000 2.476 180 E HA 0.060 4.387 4.350 -0.038 0.000 0.199 180 E C 1.634 178.204 176.600 -0.050 0.000 1.021 180 E CA 0.188 56.575 56.400 -0.022 0.000 0.907 180 E CB 0.072 29.766 29.700 -0.010 0.000 0.974 180 E HN 0.281 nan 8.360 nan 0.000 0.489 181 K N -0.050 120.320 120.400 -0.051 0.000 2.400 181 K HA 0.063 4.360 4.320 -0.038 0.000 0.194 181 K C 1.089 177.470 176.600 -0.365 0.000 1.033 181 K CA 0.690 56.906 56.287 -0.118 0.000 1.021 181 K CB 0.663 33.194 32.500 0.052 0.000 0.808 181 K HN 0.251 nan 8.250 nan 0.000 0.505 182 G N 0.790 109.428 108.800 -0.269 0.000 2.176 182 G HA2 -0.264 3.673 3.960 -0.038 0.000 0.253 182 G HA3 -0.264 3.673 3.960 -0.038 0.000 0.253 182 G C 0.720 175.365 174.900 -0.424 0.000 0.979 182 G CA 0.135 45.038 45.100 -0.328 0.000 0.641 182 G HN 0.326 nan 8.290 nan 0.000 0.530 183 F N -0.152 119.687 119.950 -0.185 0.000 2.698 183 F HA 0.510 5.013 4.527 -0.040 0.000 0.295 183 F C 1.367 176.967 175.800 -0.334 0.000 1.124 183 F CA 0.213 57.992 58.000 -0.369 0.000 1.426 183 F CB 0.618 39.389 39.000 -0.381 0.000 1.120 183 F HN 0.230 nan 8.300 nan 0.000 0.583 184 I N 0.866 121.463 120.570 0.044 0.000 2.418 184 I HA 0.226 4.373 4.170 -0.038 0.000 0.287 184 I C -1.352 174.857 176.117 0.154 0.000 1.008 184 I CA -0.550 60.794 61.300 0.073 0.000 1.104 184 I CB 1.060 39.052 38.000 -0.014 0.000 1.264 184 I HN -0.115 nan 8.210 nan 0.000 0.438 185 D N 7.487 127.996 120.400 0.180 0.000 2.505 185 D HA 0.131 4.748 4.640 -0.038 0.000 0.250 185 D C -0.361 175.901 176.300 -0.064 0.000 1.164 185 D CA -0.105 53.880 54.000 -0.024 0.000 0.870 185 D CB 1.264 41.858 40.800 -0.344 0.000 1.160 185 D HN 0.676 nan 8.370 nan 0.000 0.549 186 D N 3.799 124.178 120.400 -0.034 0.000 2.800 186 D HA -0.210 4.407 4.640 -0.038 0.000 0.232 186 D C 0.159 176.464 176.300 0.009 0.000 1.137 186 D CA 1.232 55.218 54.000 -0.023 0.000 0.718 186 D CB -0.944 39.823 40.800 -0.055 0.000 1.084 186 D HN 0.776 nan 8.370 nan 0.000 0.432 187 D N -0.983 119.439 120.400 0.037 0.000 3.059 187 D HA -0.228 4.389 4.640 -0.038 0.000 0.220 187 D C -0.441 175.917 176.300 0.096 0.000 1.169 187 D CA 1.348 55.397 54.000 0.080 0.000 0.902 187 D CB -0.580 40.272 40.800 0.088 0.000 1.116 187 D HN 0.607 nan 8.370 nan 0.000 0.417 188 K N -0.352 120.078 120.400 0.051 0.000 2.182 188 K HA 0.641 4.938 4.320 -0.038 0.000 0.262 188 K C -0.442 176.175 176.600 0.028 0.000 0.957 188 K CA -0.845 55.466 56.287 0.041 0.000 0.842 188 K CB 2.610 35.115 32.500 0.009 0.000 1.099 188 K HN -0.155 nan 8.250 nan 0.000 0.438 189 V N 2.044 121.877 119.914 -0.136 0.000 2.604 189 V HA 0.339 4.436 4.120 -0.038 0.000 0.305 189 V C -0.466 175.430 176.094 -0.331 0.000 1.043 189 V CA -0.797 61.254 62.300 -0.415 0.000 0.888 189 V CB 2.131 33.291 31.823 -1.104 0.000 0.995 189 V HN 0.775 nan 8.190 nan 0.000 0.429 190 T N 5.086 119.404 114.554 -0.394 0.000 2.797 190 T HA 0.694 5.021 4.350 -0.038 0.000 0.279 190 T C -0.758 173.668 174.700 -0.455 0.000 0.991 190 T CA -0.077 61.886 62.100 -0.227 0.000 0.979 190 T CB 0.634 69.487 68.868 -0.025 0.000 0.943 190 T HN 0.282 nan 8.240 nan 0.000 0.444 191 F N 1.641 121.438 119.950 -0.254 0.000 2.470 191 F HA 0.626 5.130 4.527 -0.039 0.000 0.329 191 F C 0.674 176.423 175.800 -0.086 0.000 1.072 191 F CA -1.114 56.705 58.000 -0.301 0.000 0.989 191 F CB 1.481 40.133 39.000 -0.580 0.000 1.193 191 F HN 0.460 nan 8.300 nan 0.000 0.481 192 E N 1.087 121.392 120.200 0.175 0.000 2.331 192 E HA 0.685 5.012 4.350 -0.038 0.000 0.275 192 E C -2.089 174.586 176.600 0.125 0.000 0.895 192 E CA -0.623 55.835 56.400 0.096 0.000 0.753 192 E CB 2.634 32.378 29.700 0.073 0.000 1.216 192 E HN 0.448 nan 8.360 nan 0.000 0.434 193 V N 4.383 124.213 119.914 -0.140 0.000 2.638 193 V HA 0.415 4.513 4.120 -0.038 0.000 0.306 193 V C -1.218 174.852 176.094 -0.040 0.000 1.052 193 V CA -0.755 61.458 62.300 -0.146 0.000 0.885 193 V CB 1.628 33.219 31.823 -0.387 0.000 0.999 193 V HN 0.613 nan 8.190 nan 0.000 0.424 194 F N 6.528 126.442 119.950 -0.060 0.000 2.375 194 F HA 0.761 5.265 4.527 -0.038 0.000 0.361 194 F C -0.639 175.139 175.800 -0.037 0.000 1.117 194 F CA -0.901 57.089 58.000 -0.016 0.000 1.037 194 F CB 1.536 40.538 39.000 0.004 0.000 1.192 194 F HN 0.306 nan 8.300 nan 0.000 0.452 195 V N 6.992 126.615 119.914 -0.485 0.000 2.555 195 V HA 0.554 4.651 4.120 -0.038 0.000 0.302 195 V C -1.274 174.371 176.094 -0.748 0.000 1.038 195 V CA -0.240 61.699 62.300 -0.602 0.000 0.887 195 V CB 1.965 33.413 31.823 -0.624 0.000 0.991 195 V HN 0.804 nan 8.190 nan 0.000 0.434 196 Q N 5.047 124.471 119.800 -0.626 0.000 2.309 196 Q HA 0.778 5.095 4.340 -0.038 0.000 0.270 196 Q C -0.763 175.052 176.000 -0.308 0.000 1.023 196 Q CA -0.471 55.055 55.803 -0.460 0.000 0.758 196 Q CB 2.203 30.699 28.738 -0.403 0.000 1.247 196 Q HN 0.971 nan 8.270 nan 0.000 0.455 197 A N 2.381 125.065 122.820 -0.226 0.000 2.355 197 A HA 0.604 4.901 4.320 -0.038 0.000 0.324 197 A C -0.670 176.918 177.584 0.007 0.000 1.117 197 A CA -0.722 51.286 52.037 -0.049 0.000 0.785 197 A CB 1.042 20.100 19.000 0.097 0.000 1.254 197 A HN 0.789 nan 8.150 nan 0.000 0.453 198 D N 0.603 121.042 120.400 0.065 0.000 2.478 198 D HA 0.734 5.351 4.640 -0.038 0.000 0.274 198 D C -0.097 176.263 176.300 0.100 0.000 1.234 198 D CA 0.231 54.268 54.000 0.061 0.000 1.069 198 D CB 1.410 42.259 40.800 0.082 0.000 1.113 198 D HN 1.172 nan 8.370 nan 0.000 0.571 199 A N -0.757 122.111 122.820 0.080 0.000 2.597 199 A HA 0.540 4.837 4.320 -0.038 0.000 0.292 199 A C -2.716 174.906 177.584 0.064 0.000 1.057 199 A CA -1.001 51.087 52.037 0.086 0.000 0.674 199 A CB 0.370 19.414 19.000 0.074 0.000 1.278 199 A HN 0.669 nan 8.150 nan 0.000 0.416 200 P HA 0.623 nan 4.420 nan 0.000 0.272 200 P C 0.201 177.523 177.300 0.038 0.000 1.230 200 P CA 0.510 63.638 63.100 0.047 0.000 0.788 200 P CB 1.286 33.016 31.700 0.049 0.000 0.949 201 G N -0.946 107.871 108.800 0.028 0.000 2.342 201 G HA2 0.502 4.439 3.960 -0.038 0.000 0.297 201 G HA3 0.502 4.439 3.960 -0.038 0.000 0.297 201 G C -0.767 174.143 174.900 0.017 0.000 1.313 201 G CA -0.279 44.834 45.100 0.022 0.000 0.830 201 G HN 0.663 nan 8.290 nan 0.000 0.506 202 G N -0.955 107.853 108.800 0.014 0.000 2.562 202 G HA2 0.499 4.436 3.960 -0.038 0.000 0.275 202 G HA3 0.499 4.436 3.960 -0.038 0.000 0.275 202 G C 1.416 176.321 174.900 0.008 0.000 1.196 202 G CA 1.029 46.136 45.100 0.011 0.000 0.908 202 G HN 1.639 nan 8.290 nan 0.000 0.524 203 S N -0.567 115.137 115.700 0.006 0.000 2.447 203 S HA 0.041 4.488 4.470 -0.038 0.000 0.233 203 S C 1.070 175.673 174.600 0.004 0.000 1.006 203 S CA 0.898 59.101 58.200 0.005 0.000 0.957 203 S CB -0.167 63.035 63.200 0.004 0.000 0.773 203 S HN 0.842 nan 8.310 nan 0.000 0.507 204 R N 0.000 120.503 120.500 0.005 0.000 2.786 204 R HA 0.000 4.317 4.340 -0.038 0.000 0.208 204 R CA 0.000 56.102 56.100 0.004 0.000 0.921 204 R CB 0.000 30.301 30.300 0.002 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535