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 3mqs_1_C DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXXQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPHG VAW 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 0.000 174.734 174.700 0.056 0.000 1.109 63 T CA 0.000 62.154 62.100 0.091 0.000 1.349 63 T CB 0.000 68.971 68.868 0.172 0.000 0.612 64 S N -1.003 114.670 115.700 -0.046 0.000 2.474 64 S HA -0.030 4.443 4.470 0.005 0.000 0.235 64 S C 1.147 175.615 174.600 -0.221 0.000 0.997 64 S CA 0.595 58.696 58.200 -0.166 0.000 0.949 64 S CB -0.914 62.045 63.200 -0.402 0.000 0.766 64 S HN 0.692 nan 8.310 nan 0.000 0.517 65 W N 3.783 125.097 121.300 0.023 0.000 3.077 65 W HA 0.245 4.907 4.660 0.004 0.000 0.245 65 W C 1.148 177.684 176.519 0.028 0.000 1.316 65 W CA -0.773 56.586 57.345 0.024 0.000 1.537 65 W CB -0.109 29.355 29.460 0.006 0.000 1.131 65 W HN 0.277 nan 8.180 nan 0.000 0.695 66 R N 1.153 121.756 120.500 0.172 0.000 2.678 66 R HA -0.082 4.262 4.340 0.005 0.000 0.264 66 R C 1.023 177.371 176.300 0.080 0.000 0.995 66 R CA 1.209 57.376 56.100 0.112 0.000 1.098 66 R CB 0.195 30.538 30.300 0.071 0.000 0.949 66 R HN 0.124 nan 8.270 nan 0.000 0.422 67 S N 0.274 116.009 115.700 0.058 0.000 2.528 67 S HA -0.028 4.446 4.470 0.005 0.000 0.219 67 S C 0.120 174.682 174.600 -0.064 0.000 0.985 67 S CA 0.260 58.473 58.200 0.022 0.000 0.914 67 S CB -0.225 62.996 63.200 0.035 0.000 0.776 67 S HN 0.825 nan 8.310 nan 0.000 0.526 68 E N -0.584 119.579 120.200 -0.062 0.000 2.423 68 E HA 0.785 5.139 4.350 0.005 0.000 0.280 68 E C -1.176 175.399 176.600 -0.042 0.000 1.030 68 E CA -1.347 54.966 56.400 -0.144 0.000 0.812 68 E CB 1.321 30.937 29.700 -0.141 0.000 1.313 68 E HN 0.287 nan 8.360 nan 0.000 0.456 69 A N 0.617 123.413 122.820 -0.040 0.000 2.544 69 A HA 0.690 5.014 4.320 0.005 0.000 0.291 69 A C -1.369 176.379 177.584 0.274 0.000 1.055 69 A CA -0.665 51.446 52.037 0.124 0.000 0.651 69 A CB 1.937 20.970 19.000 0.056 0.000 1.296 69 A HN 0.469 nan 8.150 nan 0.000 0.431 70 T N 1.515 116.269 114.554 0.334 0.000 2.879 70 T HA 0.700 5.053 4.350 0.005 0.000 0.290 70 T C -1.050 173.863 174.700 0.355 0.000 0.993 70 T CA -0.084 62.228 62.100 0.353 0.000 0.975 70 T CB 0.493 69.517 68.868 0.259 0.000 0.981 70 T HN 1.297 nan 8.240 nan 0.000 0.439 71 F N 0.504 120.523 119.950 0.115 0.000 2.613 71 F HA 0.813 5.342 4.527 0.004 0.000 0.314 71 F C -0.728 175.161 175.800 0.149 0.000 1.075 71 F CA -1.260 56.805 58.000 0.109 0.000 0.945 71 F CB 1.397 40.445 39.000 0.079 0.000 1.310 71 F HN 0.363 nan 8.300 nan 0.000 0.467 72 Q N 1.306 121.201 119.800 0.157 0.000 2.445 72 Q HA 0.658 5.001 4.340 0.005 0.000 0.281 72 Q C -2.114 174.067 176.000 0.302 0.000 1.101 72 Q CA -0.962 54.906 55.803 0.108 0.000 0.833 72 Q CB 3.353 32.149 28.738 0.097 0.000 1.416 72 Q HN 0.717 nan 8.270 nan 0.000 0.451 73 F N 0.276 120.274 119.950 0.080 0.000 2.605 73 F HA 0.339 4.869 4.527 0.005 0.000 0.320 73 F C -1.380 174.492 175.800 0.119 0.000 1.159 73 F CA -0.371 57.693 58.000 0.107 0.000 0.999 73 F CB 1.949 41.009 39.000 0.100 0.000 1.258 73 F HN 0.344 nan 8.300 nan 0.000 0.464 74 T N 5.884 120.225 114.554 -0.355 0.000 2.749 74 T HA 0.521 4.874 4.350 0.005 0.000 0.287 74 T C -0.676 173.657 174.700 -0.612 0.000 0.970 74 T CA -0.467 61.430 62.100 -0.337 0.000 0.980 74 T CB 1.192 69.954 68.868 -0.175 0.000 0.924 74 T HN 0.339 nan 8.240 nan 0.000 0.456 75 V N 4.674 124.365 119.914 -0.373 0.000 2.406 75 V HA 0.272 4.395 4.120 0.005 0.000 0.272 75 V C 0.505 176.579 176.094 -0.033 0.000 1.043 75 V CA -0.649 61.509 62.300 -0.237 0.000 0.915 75 V CB 0.840 32.704 31.823 0.068 0.000 0.988 75 V HN 0.828 nan 8.190 nan 0.000 0.466 76 E N 3.827 124.003 120.200 -0.040 0.000 2.248 76 E HA 0.550 4.903 4.350 0.005 0.000 0.272 76 E C -0.015 176.630 176.600 0.075 0.000 1.008 76 E CA -0.797 55.610 56.400 0.012 0.000 0.856 76 E CB 0.843 30.532 29.700 -0.017 0.000 1.120 76 E HN 0.465 nan 8.360 nan 0.000 0.397 77 R N 0.874 121.422 120.500 0.082 0.000 3.516 77 R HA -0.251 4.093 4.340 0.005 0.000 0.271 77 R C 0.622 177.010 176.300 0.147 0.000 1.098 77 R CA 0.097 56.254 56.100 0.095 0.000 0.732 77 R CB -1.925 28.413 30.300 0.063 0.000 1.152 77 R HN 0.613 nan 8.270 nan 0.000 0.455 78 F N 1.503 121.470 119.950 0.027 0.000 2.115 78 F HA -0.308 4.223 4.527 0.006 0.000 0.300 78 F C 2.558 178.455 175.800 0.162 0.000 1.092 78 F CA 2.313 60.343 58.000 0.051 0.000 1.245 78 F CB -0.207 38.762 39.000 -0.052 0.000 0.995 78 F HN 0.302 nan 8.300 nan 0.000 0.481 79 S N -0.044 115.799 115.700 0.239 0.000 2.419 79 S HA -0.210 4.263 4.470 0.005 0.000 0.235 79 S C 1.814 176.549 174.600 0.225 0.000 1.019 79 S CA 1.207 59.563 58.200 0.261 0.000 0.982 79 S CB -0.627 62.700 63.200 0.210 0.000 0.789 79 S HN 0.547 nan 8.310 nan 0.000 0.490 80 R N 0.058 120.637 120.500 0.132 0.000 2.334 80 R HA 0.420 4.764 4.340 0.005 0.000 0.216 80 R C -0.147 176.179 176.300 0.043 0.000 0.905 80 R CA -0.378 55.771 56.100 0.081 0.000 1.064 80 R CB -0.196 30.142 30.300 0.063 0.000 1.046 80 R HN 0.310 nan 8.270 nan 0.000 0.508 81 L N 1.215 122.459 121.223 0.034 0.000 2.578 81 L HA -0.110 4.234 4.340 0.005 0.000 0.279 81 L C 0.885 177.722 176.870 -0.054 0.000 1.227 81 L CA 0.984 55.818 54.840 -0.011 0.000 0.900 81 L CB 0.878 42.911 42.059 -0.042 0.000 1.144 81 L HN 0.178 nan 8.230 nan 0.000 0.496 82 S N 1.164 116.845 115.700 -0.031 0.000 2.882 82 S HA 0.352 4.825 4.470 0.005 0.000 0.258 82 S C 0.400 174.994 174.600 -0.011 0.000 1.081 82 S CA -0.610 57.571 58.200 -0.033 0.000 0.886 82 S CB 0.176 63.365 63.200 -0.017 0.000 0.855 82 S HN 0.577 nan 8.310 nan 0.000 0.467 83 E N 2.677 122.879 120.200 0.002 0.000 2.254 83 E HA 0.532 4.885 4.350 0.005 0.000 0.258 83 E C -0.438 176.176 176.600 0.023 0.000 1.033 83 E CA -0.301 56.106 56.400 0.012 0.000 0.893 83 E CB 1.606 31.314 29.700 0.014 0.000 1.204 83 E HN 0.474 nan 8.360 nan 0.000 0.425 84 S N -0.436 115.280 115.700 0.026 0.000 2.565 84 S HA 0.361 4.834 4.470 0.005 0.000 0.274 84 S C 0.065 174.693 174.600 0.047 0.000 1.309 84 S CA -0.809 57.415 58.200 0.039 0.000 1.043 84 S CB 1.203 64.418 63.200 0.027 0.000 0.939 84 S HN 0.274 nan 8.310 nan 0.000 0.504 85 V N 3.404 123.361 119.914 0.072 0.000 2.630 85 V HA 0.711 4.835 4.120 0.005 0.000 0.305 85 V C -1.062 175.085 176.094 0.089 0.000 1.046 85 V CA -1.019 61.351 62.300 0.116 0.000 0.934 85 V CB 1.652 33.594 31.823 0.198 0.000 1.003 85 V HN 0.908 nan 8.190 nan 0.000 0.451 86 L N 4.994 126.234 121.223 0.028 0.000 2.362 86 L HA 0.691 5.034 4.340 0.005 0.000 0.271 86 L C 0.195 176.783 176.870 -0.469 0.000 1.002 86 L CA 0.340 55.099 54.840 -0.136 0.000 0.818 86 L CB 2.271 44.275 42.059 -0.091 0.000 1.298 86 L HN 0.886 nan 8.230 nan 0.000 0.420 87 S N 3.522 118.743 115.700 -0.798 0.000 2.672 87 S HA 0.772 5.245 4.470 0.005 0.000 0.276 87 S C -2.563 171.732 174.600 -0.509 0.000 1.207 87 S CA -1.162 56.246 58.200 -1.319 0.000 1.002 87 S CB 1.122 63.601 63.200 -1.202 0.000 0.998 87 S HN 0.437 nan 8.310 nan 0.000 0.542 88 P HA 0.315 nan 4.420 nan 0.000 0.273 88 P C -2.462 174.703 177.300 -0.225 0.000 1.250 88 P CA -1.199 61.798 63.100 -0.171 0.000 0.793 88 P CB -0.246 31.421 31.700 -0.056 0.000 1.011 89 P HA 0.104 nan 4.420 nan 0.000 0.282 89 P C -1.008 175.916 177.300 -0.626 0.000 1.249 89 P CA -0.115 62.687 63.100 -0.497 0.000 0.806 89 P CB 0.727 32.061 31.700 -0.610 0.000 0.984 90 C N 5.088 123.898 119.300 -0.816 0.000 2.345 90 C HA 0.636 5.099 4.460 0.005 0.000 0.323 90 C C -0.652 173.954 174.990 -0.641 0.000 1.276 90 C CA -0.730 57.845 59.018 -0.738 0.000 1.543 90 C CB -1.242 25.747 27.740 -1.252 0.000 2.211 90 C HN 0.416 nan 8.230 nan 0.000 0.493 91 F N 5.542 125.393 119.950 -0.164 0.000 2.404 91 F HA 0.582 5.112 4.527 0.005 0.000 0.345 91 F C 0.530 176.283 175.800 -0.078 0.000 1.110 91 F CA -0.207 57.737 58.000 -0.094 0.000 1.130 91 F CB 1.567 40.468 39.000 -0.164 0.000 1.129 91 F HN 0.615 nan 8.300 nan 0.000 0.500 92 V N 1.842 121.851 119.914 0.159 0.000 2.817 92 V HA 0.599 4.722 4.120 0.005 0.000 0.303 92 V C -0.021 176.167 176.094 0.156 0.000 1.151 92 V CA -1.266 61.058 62.300 0.041 0.000 0.929 92 V CB 1.990 33.682 31.823 -0.219 0.000 1.030 92 V HN 0.776 nan 8.190 nan 0.000 0.427 93 R N 3.128 123.684 120.500 0.092 0.000 3.875 93 R HA -0.236 4.107 4.340 0.005 0.000 0.321 93 R C 0.834 177.105 176.300 -0.048 0.000 1.196 93 R CA 1.154 57.330 56.100 0.127 0.000 0.868 93 R CB -2.522 27.897 30.300 0.198 0.000 1.333 93 R HN 1.483 nan 8.270 nan 0.000 0.522 94 N N -1.002 117.545 118.700 -0.255 0.000 2.828 94 N HA -0.230 4.514 4.740 0.005 0.000 0.248 94 N C -0.662 174.736 175.510 -0.186 0.000 1.044 94 N CA 1.089 53.817 53.050 -0.537 0.000 0.851 94 N CB -0.375 37.305 38.487 -1.345 0.000 1.136 94 N HN 0.336 nan 8.380 nan 0.000 0.572 95 L N 0.861 122.069 121.223 -0.024 0.000 2.330 95 L HA 0.599 4.942 4.340 0.005 0.000 0.271 95 L C -2.168 174.547 176.870 -0.257 0.000 1.013 95 L CA -1.798 52.936 54.840 -0.176 0.000 0.816 95 L CB 1.668 43.497 42.059 -0.384 0.000 1.287 95 L HN -0.103 nan 8.230 nan 0.000 0.435 96 P HA 0.102 nan 4.420 nan 0.000 0.287 96 P C -1.623 175.247 177.300 -0.716 0.000 1.307 96 P CA -0.256 62.390 63.100 -0.755 0.000 0.777 96 P CB 0.238 31.596 31.700 -0.569 0.000 0.883 97 W N 4.196 125.135 121.300 -0.602 0.000 2.606 97 W HA 0.497 5.162 4.660 0.008 0.000 0.332 97 W C 0.407 176.686 176.519 -0.401 0.000 1.052 97 W CA -0.300 56.791 57.345 -0.423 0.000 1.223 97 W CB 2.020 31.249 29.460 -0.384 0.000 1.383 97 W HN 0.171 nan 8.180 nan 0.000 0.524 98 K N 2.531 122.985 120.400 0.089 0.000 2.482 98 K HA 0.620 4.943 4.320 0.005 0.000 0.257 98 K C -1.136 175.664 176.600 0.333 0.000 0.969 98 K CA -1.107 55.253 56.287 0.122 0.000 0.842 98 K CB 2.593 35.060 32.500 -0.055 0.000 1.359 98 K HN 0.317 nan 8.250 nan 0.000 0.441 99 I N 2.171 122.920 120.570 0.298 0.000 2.353 99 I HA 0.308 4.481 4.170 0.005 0.000 0.293 99 I C -0.394 175.805 176.117 0.137 0.000 0.992 99 I CA -0.477 60.996 61.300 0.289 0.000 1.268 99 I CB 1.195 39.340 38.000 0.243 0.000 1.387 99 I HN 0.419 nan 8.210 nan 0.000 0.478 100 M N 7.529 127.275 119.600 0.243 0.000 2.190 100 M HA 0.541 5.024 4.480 0.005 0.000 0.312 100 M C -1.862 174.554 176.300 0.195 0.000 0.990 100 M CA -0.558 54.850 55.300 0.180 0.000 0.927 100 M CB 1.537 34.260 32.600 0.205 0.000 1.571 100 M HN 0.281 nan 8.290 nan 0.000 0.427 101 V N 6.766 126.700 119.914 0.033 0.000 2.680 101 V HA 0.758 4.881 4.120 0.005 0.000 0.309 101 V C -0.271 175.869 176.094 0.076 0.000 1.052 101 V CA -0.690 61.578 62.300 -0.054 0.000 0.908 101 V CB 1.985 33.532 31.823 -0.459 0.000 1.001 101 V HN 0.959 nan 8.190 nan 0.000 0.431 102 M N 4.742 124.437 119.600 0.157 0.000 2.643 102 M HA 0.615 5.098 4.480 0.005 0.000 0.276 102 M C -3.437 172.950 176.300 0.145 0.000 1.200 102 M CA -1.635 53.743 55.300 0.130 0.000 0.863 102 M CB 2.342 35.004 32.600 0.103 0.000 1.711 102 M HN 0.363 nan 8.290 nan 0.000 0.492 103 P HA 0.448 nan 4.420 nan 0.000 0.280 103 P C -1.185 175.965 177.300 -0.250 0.000 1.244 103 P CA -0.107 62.808 63.100 -0.309 0.000 0.784 103 P CB 0.943 32.225 31.700 -0.697 0.000 0.913 104 R N 2.177 122.441 120.500 -0.394 0.000 2.837 104 R HA 0.671 5.014 4.340 0.005 0.000 0.271 104 R C -0.367 175.571 176.300 -0.604 0.000 0.993 104 R CA -0.573 55.386 56.100 -0.235 0.000 0.931 104 R CB 1.164 31.488 30.300 0.040 0.000 1.206 104 R HN 0.401 nan 8.270 nan 0.000 0.474 113 K N -0.216 120.033 120.400 -0.253 0.000 9.946 113 K HA -0.339 3.984 4.320 0.005 0.000 0.466 113 K C -0.257 176.356 176.600 0.021 0.000 0.475 113 K CA 2.446 58.665 56.287 -0.114 0.000 1.661 113 K CB -1.373 31.004 32.500 -0.205 0.000 0.801 113 K HN 0.819 nan 8.250 nan 0.000 1.159 114 S N -1.194 114.479 115.700 -0.045 0.000 2.661 114 S HA 0.676 5.149 4.470 0.005 0.000 0.285 114 S C -0.683 174.118 174.600 0.335 0.000 1.138 114 S CA -0.690 57.615 58.200 0.175 0.000 0.855 114 S CB 2.395 65.668 63.200 0.122 0.000 1.136 114 S HN 0.220 nan 8.310 nan 0.000 0.484 115 V N 1.545 121.725 119.914 0.444 0.000 2.383 115 V HA 0.630 4.754 4.120 0.005 0.000 0.275 115 V C 0.981 177.327 176.094 0.420 0.000 1.036 115 V CA -0.134 62.487 62.300 0.535 0.000 0.889 115 V CB 0.769 32.894 31.823 0.503 0.000 0.985 115 V HN 1.095 nan 8.190 nan 0.000 0.459 116 G N 4.505 113.528 108.800 0.372 0.000 2.339 116 G HA2 0.513 4.476 3.960 0.005 0.000 0.287 116 G HA3 0.513 4.476 3.960 0.005 0.000 0.287 116 G C -1.072 174.042 174.900 0.358 0.000 1.163 116 G CA -0.070 45.254 45.100 0.372 0.000 0.872 116 G HN 0.433 nan 8.290 nan 0.000 0.464 117 F N 3.502 123.386 119.950 -0.111 0.000 2.579 117 F HA 0.743 5.274 4.527 0.006 0.000 0.325 117 F C -1.827 173.755 175.800 -0.364 0.000 1.162 117 F CA -2.521 55.385 58.000 -0.158 0.000 0.946 117 F CB 1.296 40.077 39.000 -0.365 0.000 1.211 117 F HN 0.344 nan 8.300 nan 0.000 0.447 118 F N 5.360 125.568 119.950 0.430 0.000 2.613 118 F HA 0.595 5.126 4.527 0.006 0.000 0.314 118 F C -1.172 174.780 175.800 0.253 0.000 1.075 118 F CA -1.200 56.916 58.000 0.194 0.000 0.945 118 F CB 1.837 40.916 39.000 0.132 0.000 1.310 118 F HN 0.266 nan 8.300 nan 0.000 0.467 119 L N 2.393 123.897 121.223 0.468 0.000 2.305 119 L HA 0.505 4.848 4.340 0.005 0.000 0.284 119 L C -0.619 176.592 176.870 0.568 0.000 1.013 119 L CA -0.167 54.969 54.840 0.494 0.000 0.819 119 L CB 1.286 43.638 42.059 0.489 0.000 1.227 119 L HN 0.708 nan 8.230 nan 0.000 0.417 120 Q N 4.381 124.419 119.800 0.397 0.000 2.235 120 Q HA 0.561 4.904 4.340 0.005 0.000 0.256 120 Q C -1.646 174.362 176.000 0.014 0.000 0.951 120 Q CA -0.659 55.298 55.803 0.257 0.000 0.890 120 Q CB 1.833 30.648 28.738 0.128 0.000 1.279 120 Q HN 0.842 nan 8.270 nan 0.000 0.444 121 C N 4.208 123.418 119.300 -0.150 0.000 2.535 121 C HA 0.394 4.857 4.460 0.005 0.000 0.319 121 C C 0.093 174.714 174.990 -0.614 0.000 1.171 121 C CA -0.251 58.313 59.018 -0.757 0.000 1.394 121 C CB 0.117 27.056 27.740 -1.336 0.000 1.990 121 C HN 1.187 nan 8.230 nan 0.000 0.466 122 N N 2.502 120.699 118.700 -0.839 0.000 2.707 122 N HA -0.251 4.492 4.740 0.005 0.000 0.253 122 N C 1.000 176.194 175.510 -0.526 0.000 0.998 122 N CA 0.565 53.094 53.050 -0.869 0.000 0.751 122 N CB -0.138 37.354 38.487 -1.658 0.000 0.920 122 N HN 0.931 nan 8.380 nan 0.000 0.539 123 A N -0.315 122.341 122.820 -0.272 0.000 2.067 123 A HA -0.061 4.262 4.320 0.005 0.000 0.217 123 A C 1.842 179.376 177.584 -0.083 0.000 1.156 123 A CA 1.170 53.152 52.037 -0.091 0.000 0.683 123 A CB 0.003 18.973 19.000 -0.050 0.000 0.808 123 A HN 0.503 nan 8.150 nan 0.000 0.455 124 E N 0.386 120.502 120.200 -0.139 0.000 2.152 124 E HA -0.011 4.342 4.350 0.005 0.000 0.192 124 E C 1.134 177.682 176.600 -0.086 0.000 0.983 124 E CA 0.596 56.936 56.400 -0.099 0.000 0.818 124 E CB -0.101 29.532 29.700 -0.110 0.000 0.758 124 E HN 0.445 nan 8.360 nan 0.000 0.467 125 S N 1.016 116.630 115.700 -0.145 0.000 2.552 125 S HA -0.072 4.401 4.470 0.005 0.000 0.289 125 S C 0.517 175.116 174.600 -0.002 0.000 1.304 125 S CA 0.128 58.261 58.200 -0.112 0.000 1.063 125 S CB 0.406 63.455 63.200 -0.251 0.000 0.848 125 S HN 0.312 nan 8.310 nan 0.000 0.499 126 D N 2.820 123.234 120.400 0.023 0.000 2.358 126 D HA 0.063 4.706 4.640 0.005 0.000 0.224 126 D C 0.456 176.808 176.300 0.087 0.000 1.123 126 D CA -0.158 53.875 54.000 0.055 0.000 0.833 126 D CB -0.134 40.685 40.800 0.032 0.000 0.946 126 D HN 0.287 nan 8.370 nan 0.000 0.505 127 S N 0.075 115.861 115.700 0.143 0.000 2.584 127 S HA 0.307 4.780 4.470 0.005 0.000 0.273 127 S C 0.882 175.633 174.600 0.253 0.000 1.311 127 S CA -0.087 58.246 58.200 0.222 0.000 1.034 127 S CB 0.999 64.382 63.200 0.305 0.000 0.939 127 S HN 0.303 nan 8.310 nan 0.000 0.513 128 T N -0.170 114.406 114.554 0.036 0.000 3.288 128 T HA 0.252 4.605 4.350 0.005 0.000 0.293 128 T C 0.829 175.441 174.700 -0.146 0.000 1.008 128 T CA 0.160 62.009 62.100 -0.419 0.000 0.929 128 T CB -0.283 68.154 68.868 -0.718 0.000 1.152 128 T HN 0.579 nan 8.240 nan 0.000 0.517 129 S N -0.281 115.484 115.700 0.109 0.000 2.559 129 S HA 0.242 4.715 4.470 0.005 0.000 0.226 129 S C 0.767 175.443 174.600 0.128 0.000 1.030 129 S CA -1.009 57.291 58.200 0.167 0.000 0.956 129 S CB -0.376 63.042 63.200 0.364 0.000 0.900 129 S HN 0.698 nan 8.310 nan 0.000 0.510 130 W N 3.054 124.413 121.300 0.100 0.000 2.215 130 W HA 0.722 5.385 4.660 0.004 0.000 0.342 130 W C -0.501 176.095 176.519 0.128 0.000 1.237 130 W CA -0.332 57.039 57.345 0.043 0.000 1.283 130 W CB 0.069 29.535 29.460 0.010 0.000 1.131 130 W HN 0.387 nan 8.180 nan 0.000 0.606 131 S N 1.586 117.398 115.700 0.187 0.000 2.542 131 S HA 0.502 4.975 4.470 0.005 0.000 0.276 131 S C -1.622 173.156 174.600 0.296 0.000 1.148 131 S CA -0.843 57.375 58.200 0.030 0.000 0.886 131 S CB 1.017 64.153 63.200 -0.107 0.000 1.109 131 S HN 1.070 nan 8.310 nan 0.000 0.458 132 C N 4.526 124.036 119.300 0.351 0.000 2.607 132 C HA 0.629 5.092 4.460 0.005 0.000 0.350 132 C C -0.942 174.303 174.990 0.426 0.000 1.101 132 C CA -0.284 58.969 59.018 0.391 0.000 1.282 132 C CB 0.458 28.450 27.740 0.420 0.000 1.825 132 C HN 1.128 nan 8.230 nan 0.000 0.460 133 H N 3.701 122.932 119.070 0.269 0.000 2.502 133 H HA 0.744 5.303 4.556 0.005 0.000 0.327 133 H C -0.214 175.278 175.328 0.274 0.000 1.099 133 H CA 0.933 57.123 56.048 0.237 0.000 1.323 133 H CB 1.814 31.634 29.762 0.096 0.000 1.450 133 H HN 1.046 nan 8.280 nan 0.000 0.502 134 A N 4.365 127.324 122.820 0.232 0.000 2.594 134 A HA 0.493 4.816 4.320 0.005 0.000 0.291 134 A C -1.281 176.421 177.584 0.197 0.000 1.105 134 A CA -0.784 51.398 52.037 0.242 0.000 0.694 134 A CB 1.976 21.039 19.000 0.104 0.000 1.291 134 A HN 0.730 nan 8.150 nan 0.000 0.410 135 Q N -0.580 119.286 119.800 0.109 0.000 2.394 135 Q HA 0.738 5.081 4.340 0.005 0.000 0.273 135 Q C -0.656 175.343 176.000 -0.001 0.000 1.089 135 Q CA -0.735 55.133 55.803 0.110 0.000 0.812 135 Q CB 2.547 31.352 28.738 0.110 0.000 1.353 135 Q HN 1.270 nan 8.270 nan 0.000 0.438 136 A N 1.060 123.919 122.820 0.064 0.000 2.602 136 A HA 0.759 5.082 4.320 0.005 0.000 0.290 136 A C -1.546 176.100 177.584 0.103 0.000 1.114 136 A CA -0.527 51.514 52.037 0.006 0.000 0.683 136 A CB 1.661 20.664 19.000 0.004 0.000 1.281 136 A HN 0.371 nan 8.150 nan 0.000 0.416 137 V N 1.154 121.146 119.914 0.131 0.000 2.407 137 V HA 0.426 4.550 4.120 0.005 0.000 0.291 137 V C -1.127 175.015 176.094 0.079 0.000 1.018 137 V CA -0.330 62.053 62.300 0.137 0.000 0.842 137 V CB 1.048 32.987 31.823 0.194 0.000 0.996 137 V HN 0.645 nan 8.190 nan 0.000 0.426 138 L N 5.460 126.687 121.223 0.006 0.000 2.265 138 L HA 0.568 4.911 4.340 0.005 0.000 0.288 138 L C -0.005 176.908 176.870 0.072 0.000 1.058 138 L CA 0.372 55.107 54.840 -0.176 0.000 0.809 138 L CB 1.024 42.688 42.059 -0.659 0.000 1.179 138 L HN 0.623 nan 8.230 nan 0.000 0.429 139 K N 3.773 124.306 120.400 0.222 0.000 2.422 139 K HA 0.638 4.961 4.320 0.005 0.000 0.251 139 K C -1.262 175.424 176.600 0.143 0.000 0.933 139 K CA -0.559 55.858 56.287 0.218 0.000 0.798 139 K CB 1.557 34.123 32.500 0.110 0.000 1.238 139 K HN 0.474 nan 8.250 nan 0.000 0.428 140 I N 5.667 126.276 120.570 0.065 0.000 2.330 140 I HA 0.205 4.378 4.170 0.005 0.000 0.286 140 I C 0.097 176.221 176.117 0.012 0.000 1.025 140 I CA -0.984 60.172 61.300 -0.240 0.000 1.197 140 I CB 0.930 38.704 38.000 -0.376 0.000 1.358 140 I HN 0.532 nan 8.210 nan 0.000 0.467 141 I N 5.633 126.166 120.570 -0.063 0.000 2.815 141 I HA -0.102 4.072 4.170 0.005 0.000 0.291 141 I C 0.661 176.833 176.117 0.092 0.000 1.209 141 I CA 0.657 61.969 61.300 0.019 0.000 1.431 141 I CB -0.144 37.838 38.000 -0.029 0.000 1.351 141 I HN 0.642 nan 8.210 nan 0.000 0.585 142 N N 6.114 124.804 118.700 -0.017 0.000 2.511 142 N HA 0.038 4.781 4.740 0.005 0.000 0.249 142 N C 0.621 176.003 175.510 -0.214 0.000 0.971 142 N CA -0.438 52.432 53.050 -0.299 0.000 0.938 142 N CB 0.820 38.937 38.487 -0.617 0.000 1.131 142 N HN 0.532 nan 8.380 nan 0.000 0.505 143 Y N 3.592 123.774 120.300 -0.196 0.000 2.569 143 Y HA 0.091 4.644 4.550 0.005 0.000 0.293 143 Y C 1.260 177.076 175.900 -0.141 0.000 1.144 143 Y CA 0.807 58.822 58.100 -0.142 0.000 1.321 143 Y CB 0.043 38.431 38.460 -0.120 0.000 0.982 143 Y HN 0.391 nan 8.280 nan 0.000 0.558 144 R N -0.141 119.898 120.500 -0.768 0.000 2.265 144 R HA 0.098 4.441 4.340 0.005 0.000 0.194 144 R C -0.516 175.582 176.300 -0.336 0.000 0.931 144 R CA 0.758 56.493 56.100 -0.608 0.000 1.032 144 R CB 0.367 30.241 30.300 -0.711 0.000 0.980 144 R HN 0.222 nan 8.270 nan 0.000 0.497 145 D N -0.293 119.927 120.400 -0.298 0.000 2.251 145 D HA -0.034 4.609 4.640 0.005 0.000 0.210 145 D C -0.526 175.677 176.300 -0.162 0.000 1.304 145 D CA -0.264 53.617 54.000 -0.198 0.000 0.912 145 D CB 0.641 41.324 40.800 -0.195 0.000 1.553 145 D HN -0.145 nan 8.370 nan 0.000 0.526 146 D N 2.030 122.367 120.400 -0.104 0.000 2.311 146 D HA -0.143 4.500 4.640 0.005 0.000 0.212 146 D C 0.984 177.256 176.300 -0.047 0.000 0.972 146 D CA 0.766 54.726 54.000 -0.066 0.000 0.887 146 D CB 0.559 41.333 40.800 -0.043 0.000 0.915 146 D HN 0.588 nan 8.370 nan 0.000 0.497 147 E N -0.378 119.787 120.200 -0.058 0.000 2.347 147 E HA -0.086 4.267 4.350 0.005 0.000 0.196 147 E C 1.293 177.878 176.600 -0.025 0.000 1.008 147 E CA 0.521 56.899 56.400 -0.037 0.000 0.852 147 E CB 0.321 29.994 29.700 -0.044 0.000 0.783 147 E HN 0.079 nan 8.360 nan 0.000 0.505 148 K N 0.297 120.658 120.400 -0.065 0.000 2.387 148 K HA 0.178 4.501 4.320 0.005 0.000 0.198 148 K C 0.211 176.840 176.600 0.049 0.000 1.022 148 K CA 0.024 56.278 56.287 -0.055 0.000 1.128 148 K CB 0.903 33.284 32.500 -0.198 0.000 0.853 148 K HN -0.121 nan 8.250 nan 0.000 0.523 149 S N 1.541 117.291 115.700 0.082 0.000 2.562 149 S HA 0.155 4.628 4.470 0.005 0.000 0.281 149 S C -0.357 174.455 174.600 0.353 0.000 1.333 149 S CA -0.360 57.989 58.200 0.249 0.000 1.052 149 S CB 0.206 63.481 63.200 0.124 0.000 0.884 149 S HN 0.182 nan 8.310 nan 0.000 0.506 150 F N 3.548 123.656 119.950 0.264 0.000 2.415 150 F HA 0.576 5.106 4.527 0.006 0.000 0.348 150 F C 0.233 176.138 175.800 0.175 0.000 1.119 150 F CA -0.778 57.294 58.000 0.121 0.000 1.069 150 F CB 0.722 39.722 39.000 0.000 0.000 1.124 150 F HN 0.557 nan 8.300 nan 0.000 0.472 151 S N 6.078 121.450 115.700 -0.548 0.000 2.564 151 S HA 0.846 5.319 4.470 0.005 0.000 0.274 151 S C -1.153 173.052 174.600 -0.658 0.000 1.124 151 S CA -1.163 56.816 58.200 -0.368 0.000 0.869 151 S CB 2.499 65.651 63.200 -0.079 0.000 1.105 151 S HN 0.739 nan 8.310 nan 0.000 0.472 152 R N 0.501 120.751 120.500 -0.415 0.000 2.744 152 R HA 0.589 4.932 4.340 0.005 0.000 0.279 152 R C -0.671 175.597 176.300 -0.055 0.000 0.977 152 R CA -0.991 54.855 56.100 -0.422 0.000 0.906 152 R CB 1.891 31.634 30.300 -0.927 0.000 1.197 152 R HN 0.805 nan 8.270 nan 0.000 0.463 153 R N 3.222 123.744 120.500 0.036 0.000 2.486 153 R HA 0.603 4.946 4.340 0.005 0.000 0.286 153 R C -0.215 176.237 176.300 0.254 0.000 0.999 153 R CA -0.542 55.641 56.100 0.139 0.000 0.993 153 R CB 0.876 31.243 30.300 0.111 0.000 1.084 153 R HN 0.693 nan 8.270 nan 0.000 0.487 154 I N -2.651 118.074 120.570 0.259 0.000 3.074 154 I HA 0.611 4.784 4.170 0.005 0.000 0.310 154 I C -0.918 175.354 176.117 0.259 0.000 1.153 154 I CA -1.016 60.476 61.300 0.320 0.000 0.993 154 I CB 2.604 40.859 38.000 0.425 0.000 1.237 154 I HN 0.608 nan 8.210 nan 0.000 0.443 155 S N 1.378 117.217 115.700 0.232 0.000 2.619 155 S HA 0.696 5.169 4.470 0.005 0.000 0.280 155 S C -1.421 173.122 174.600 -0.096 0.000 1.150 155 S CA -0.293 57.988 58.200 0.136 0.000 0.978 155 S CB 0.851 64.169 63.200 0.195 0.000 1.041 155 S HN 0.985 nan 8.310 nan 0.000 0.485 156 H N 2.926 121.674 119.070 -0.536 0.000 3.068 156 H HA 0.466 5.024 4.556 0.005 0.000 0.342 156 H C -1.914 172.860 175.328 -0.923 0.000 1.284 156 H CA -0.716 54.754 56.048 -0.963 0.000 1.181 156 H CB 1.010 29.843 29.762 -1.550 0.000 1.898 156 H HN 0.550 nan 8.280 nan 0.000 0.540 157 L N 5.327 125.749 121.223 -1.334 0.000 2.264 157 L HA 0.391 4.734 4.340 0.005 0.000 0.287 157 L C -1.237 175.076 176.870 -0.929 0.000 1.039 157 L CA -0.238 54.142 54.840 -0.767 0.000 0.829 157 L CB -1.087 40.727 42.059 -0.410 0.000 1.211 157 L HN 0.512 nan 8.230 nan 0.000 0.427 158 F N 6.856 126.590 119.950 -0.360 0.000 2.427 158 F HA 0.490 5.020 4.527 0.004 0.000 0.352 158 F C 0.385 176.100 175.800 -0.143 0.000 1.100 158 F CA -0.151 57.818 58.000 -0.053 0.000 1.191 158 F CB 0.707 39.854 39.000 0.246 0.000 1.128 158 F HN 0.460 nan 8.300 nan 0.000 0.533 159 F N 0.013 119.634 119.950 -0.548 0.000 2.779 159 F HA 0.291 4.821 4.527 0.005 0.000 0.316 159 F C 0.996 176.358 175.800 -0.730 0.000 1.164 159 F CA -1.397 55.824 58.000 -1.299 0.000 0.924 159 F CB 0.371 38.892 39.000 -0.799 0.000 1.348 159 F HN 0.474 nan 8.300 nan 0.000 0.467 160 H N 0.472 119.083 119.070 -0.765 0.000 2.357 160 H HA -0.100 4.459 4.556 0.005 0.000 0.296 160 H C 0.636 175.738 175.328 -0.377 0.000 1.108 160 H CA 2.456 58.394 56.048 -0.184 0.000 1.273 160 H CB -0.439 29.341 29.762 0.029 0.000 1.367 160 H HN 0.739 nan 8.280 nan 0.000 0.498 161 K N 0.573 120.092 120.400 -1.469 0.000 2.525 161 K HA 0.049 4.372 4.320 0.005 0.000 0.192 161 K C 0.058 176.154 176.600 -0.839 0.000 1.029 161 K CA 0.473 56.160 56.287 -1.000 0.000 1.029 161 K CB 0.411 32.429 32.500 -0.803 0.000 0.814 161 K HN 0.476 nan 8.250 nan 0.000 0.503 162 E N 0.737 120.325 120.200 -1.019 0.000 3.428 162 E HA 0.001 4.355 4.350 0.005 0.000 0.286 162 E C -0.733 175.783 176.600 -0.139 0.000 1.204 162 E CA -0.161 55.980 56.400 -0.432 0.000 1.015 162 E CB 0.435 29.968 29.700 -0.277 0.000 1.370 162 E HN 0.219 nan 8.360 nan 0.000 0.391 163 N N 0.596 119.300 118.700 0.007 0.000 2.461 163 N HA -0.056 4.687 4.740 0.005 0.000 0.188 163 N C -0.261 175.499 175.510 0.417 0.000 1.134 163 N CA 0.254 53.491 53.050 0.312 0.000 0.878 163 N CB 0.183 38.850 38.487 0.300 0.000 0.972 163 N HN 0.284 nan 8.380 nan 0.000 0.456 164 D N -2.671 117.912 120.400 0.306 0.000 2.596 164 D HA 0.412 5.055 4.640 0.005 0.000 0.234 164 D C -1.528 174.961 176.300 0.314 0.000 1.181 164 D CA -0.863 53.367 54.000 0.383 0.000 0.856 164 D CB 1.063 41.983 40.800 0.200 0.000 1.498 164 D HN 0.143 nan 8.370 nan 0.000 0.446 165 W N 1.169 122.542 121.300 0.121 0.000 3.479 165 W HA 0.502 5.165 4.660 0.005 0.000 0.304 165 W C -0.905 175.685 176.519 0.119 0.000 1.243 165 W CA -0.194 57.081 57.345 -0.116 0.000 1.202 165 W CB 1.885 30.953 29.460 -0.654 0.000 1.346 165 W HN 0.964 nan 8.180 nan 0.000 0.539 166 G N 1.905 110.384 108.800 -0.535 0.000 2.452 166 G HA2 0.363 4.326 3.960 0.005 0.000 0.224 166 G HA3 0.363 4.326 3.960 0.005 0.000 0.224 166 G C -2.435 171.693 174.900 -1.287 0.000 1.208 166 G CA -0.803 43.846 45.100 -0.752 0.000 0.946 166 G HN 0.255 nan 8.290 nan 0.000 0.481 167 F N 1.053 120.450 119.950 -0.921 0.000 2.518 167 F HA 0.538 5.067 4.527 0.004 0.000 0.323 167 F C 1.359 176.821 175.800 -0.564 0.000 1.129 167 F CA -0.114 57.562 58.000 -0.540 0.000 0.920 167 F CB 2.426 41.339 39.000 -0.145 0.000 1.160 167 F HN 0.497 nan 8.300 nan 0.000 0.440 168 S N 0.349 116.043 115.700 -0.011 0.000 2.461 168 S HA -0.010 4.463 4.470 0.005 0.000 0.228 168 S C 0.449 175.175 174.600 0.210 0.000 1.005 168 S CA 0.562 58.908 58.200 0.244 0.000 0.942 168 S CB -0.374 63.012 63.200 0.311 0.000 0.776 168 S HN 0.621 nan 8.310 nan 0.000 0.514 169 N N 0.636 119.457 118.700 0.200 0.000 2.818 169 N HA 0.416 5.159 4.740 0.005 0.000 0.301 169 N C -0.296 175.340 175.510 0.209 0.000 1.821 169 N CA -0.403 52.758 53.050 0.185 0.000 0.930 169 N CB 0.334 38.895 38.487 0.123 0.000 1.263 169 N HN 0.273 nan 8.380 nan 0.000 0.487 170 F N 0.642 120.673 119.950 0.136 0.000 2.186 170 F HA 0.249 4.778 4.527 0.004 0.000 0.299 170 F C 0.520 176.425 175.800 0.176 0.000 1.090 170 F CA 1.127 59.182 58.000 0.091 0.000 1.307 170 F CB 0.305 39.413 39.000 0.180 0.000 1.019 170 F HN 0.135 nan 8.300 nan 0.000 0.489 171 M N -1.004 118.812 119.600 0.361 0.000 2.603 171 M HA 0.462 4.945 4.480 0.005 0.000 0.275 171 M C -1.294 175.074 176.300 0.112 0.000 1.226 171 M CA -0.822 54.574 55.300 0.159 0.000 0.870 171 M CB 2.057 34.793 32.600 0.227 0.000 1.716 171 M HN -0.159 nan 8.290 nan 0.000 0.482 172 A N 2.210 125.030 122.820 0.000 0.000 2.454 172 A HA 0.087 4.410 4.320 0.005 0.000 0.260 172 A C 0.537 178.187 177.584 0.110 0.000 1.106 172 A CA -0.228 51.841 52.037 0.053 0.000 0.780 172 A CB -0.056 18.940 19.000 -0.007 0.000 1.044 172 A HN 1.073 nan 8.150 nan 0.000 0.498 173 W N 2.974 124.278 121.300 0.006 0.000 2.335 173 W HA -0.254 4.409 4.660 0.006 0.000 0.311 173 W C 2.118 178.670 176.519 0.056 0.000 1.213 173 W CA 2.672 60.044 57.345 0.045 0.000 1.274 173 W CB -0.394 29.052 29.460 -0.024 0.000 1.148 173 W HN 0.873 nan 8.180 nan 0.000 0.498 174 S N -0.290 115.550 115.700 0.233 0.000 2.419 174 S HA -0.277 4.196 4.470 0.005 0.000 0.233 174 S C 1.704 176.324 174.600 0.033 0.000 1.016 174 S CA 1.629 59.912 58.200 0.138 0.000 0.974 174 S CB -0.553 62.721 63.200 0.123 0.000 0.786 174 S HN 0.554 nan 8.310 nan 0.000 0.492 175 E N 0.876 121.070 120.200 -0.011 0.000 2.033 175 E HA -0.078 4.276 4.350 0.005 0.000 0.189 175 E C 1.940 178.488 176.600 -0.087 0.000 0.979 175 E CA 1.227 57.597 56.400 -0.049 0.000 0.802 175 E CB -0.167 29.470 29.700 -0.105 0.000 0.763 175 E HN 0.435 nan 8.360 nan 0.000 0.449 176 V N 1.394 121.180 119.914 -0.213 0.000 2.392 176 V HA -0.244 3.879 4.120 0.005 0.000 0.249 176 V C 2.549 178.522 176.094 -0.203 0.000 1.059 176 V CA 2.189 64.296 62.300 -0.321 0.000 1.051 176 V CB -1.067 30.489 31.823 -0.446 0.000 0.658 176 V HN 0.540 nan 8.190 nan 0.000 0.455 177 T N -2.861 111.584 114.554 -0.182 0.000 3.129 177 T HA 0.012 4.365 4.350 0.005 0.000 0.251 177 T C 0.644 175.346 174.700 0.002 0.000 1.117 177 T CA 0.018 62.067 62.100 -0.084 0.000 1.034 177 T CB -0.344 68.481 68.868 -0.070 0.000 0.968 177 T HN 0.381 nan 8.240 nan 0.000 0.526 178 D N 3.656 124.066 120.400 0.017 0.000 2.346 178 D HA 0.115 4.758 4.640 0.005 0.000 0.260 178 D C -1.004 175.324 176.300 0.046 0.000 1.252 178 D CA -2.230 51.794 54.000 0.039 0.000 0.895 178 D CB 1.651 42.477 40.800 0.042 0.000 1.097 178 D HN 0.117 nan 8.370 nan 0.000 0.489 179 P HA -0.146 nan 4.420 nan 0.000 0.222 179 P C 0.433 177.749 177.300 0.027 0.000 1.142 179 P CA 0.901 64.027 63.100 0.043 0.000 0.788 179 P CB 0.543 32.265 31.700 0.037 0.000 0.767 180 E N -0.505 119.701 120.200 0.011 0.000 2.474 180 E HA 0.033 4.386 4.350 0.005 0.000 0.195 180 E C 1.564 178.131 176.600 -0.054 0.000 1.039 180 E CA 0.268 56.656 56.400 -0.020 0.000 0.881 180 E CB 0.034 29.725 29.700 -0.014 0.000 0.970 180 E HN 0.294 nan 8.360 nan 0.000 0.486 181 K N -0.158 120.224 120.400 -0.030 0.000 2.314 181 K HA 0.082 4.405 4.320 0.005 0.000 0.198 181 K C 1.262 177.670 176.600 -0.321 0.000 1.045 181 K CA 0.772 57.016 56.287 -0.072 0.000 0.988 181 K CB 0.280 32.880 32.500 0.167 0.000 0.783 181 K HN 0.229 nan 8.250 nan 0.000 0.484 182 G N 0.879 109.519 108.800 -0.267 0.000 2.132 182 G HA2 -0.254 3.709 3.960 0.005 0.000 0.234 182 G HA3 -0.254 3.709 3.960 0.005 0.000 0.234 182 G C 0.591 175.222 174.900 -0.448 0.000 0.989 182 G CA 0.123 44.923 45.100 -0.500 0.000 0.676 182 G HN 0.303 nan 8.290 nan 0.000 0.522 183 F N -0.510 119.405 119.950 -0.059 0.000 2.622 183 F HA 0.512 5.041 4.527 0.005 0.000 0.288 183 F C 1.446 177.193 175.800 -0.087 0.000 1.120 183 F CA 0.129 58.074 58.000 -0.092 0.000 1.423 183 F CB 0.588 39.472 39.000 -0.194 0.000 1.127 183 F HN 0.257 nan 8.300 nan 0.000 0.588 184 I N 0.244 120.895 120.570 0.135 0.000 2.474 184 I HA 0.337 4.510 4.170 0.005 0.000 0.294 184 I C -1.542 174.588 176.117 0.022 0.000 1.005 184 I CA -0.518 60.779 61.300 -0.004 0.000 1.113 184 I CB 1.557 39.522 38.000 -0.057 0.000 1.289 184 I HN -0.126 nan 8.210 nan 0.000 0.436 185 D N 5.437 125.751 120.400 -0.143 0.000 2.970 185 D HA 0.218 4.861 4.640 0.005 0.000 0.230 185 D C -0.389 175.803 176.300 -0.180 0.000 1.276 185 D CA -0.000 53.852 54.000 -0.247 0.000 0.910 185 D CB 1.221 41.584 40.800 -0.728 0.000 1.590 185 D HN 0.578 nan 8.370 nan 0.000 0.551 186 D N 3.310 123.645 120.400 -0.108 0.000 2.911 186 D HA -0.236 4.407 4.640 0.005 0.000 0.227 186 D C -0.261 176.015 176.300 -0.040 0.000 1.164 186 D CA 1.622 55.580 54.000 -0.070 0.000 0.782 186 D CB -0.855 39.891 40.800 -0.091 0.000 1.094 186 D HN 0.685 nan 8.370 nan 0.000 0.425 187 D N -1.194 119.193 120.400 -0.022 0.000 2.835 187 D HA -0.213 4.430 4.640 0.005 0.000 0.230 187 D C -0.767 175.548 176.300 0.026 0.000 1.130 187 D CA 1.276 55.293 54.000 0.029 0.000 0.738 187 D CB -0.685 40.150 40.800 0.059 0.000 1.090 187 D HN 0.645 nan 8.370 nan 0.000 0.433 188 K N -0.663 119.701 120.400 -0.059 0.000 2.316 188 K HA 0.721 5.044 4.320 0.005 0.000 0.251 188 K C -0.675 175.806 176.600 -0.198 0.000 0.934 188 K CA -0.985 55.246 56.287 -0.094 0.000 0.802 188 K CB 2.890 35.319 32.500 -0.118 0.000 1.171 188 K HN -0.123 nan 8.250 nan 0.000 0.426 189 V N 1.911 121.670 119.914 -0.258 0.000 2.569 189 V HA 0.246 4.369 4.120 0.005 0.000 0.301 189 V C -0.595 175.309 176.094 -0.317 0.000 1.044 189 V CA -0.814 61.227 62.300 -0.432 0.000 0.874 189 V CB 2.059 33.308 31.823 -0.957 0.000 1.002 189 V HN 0.788 nan 8.190 nan 0.000 0.424 190 T N 5.659 120.020 114.554 -0.322 0.000 2.806 190 T HA 0.629 4.982 4.350 0.005 0.000 0.290 190 T C -0.595 173.868 174.700 -0.395 0.000 0.966 190 T CA 0.120 62.091 62.100 -0.215 0.000 1.060 190 T CB 0.322 69.120 68.868 -0.116 0.000 0.927 190 T HN 0.308 nan 8.240 nan 0.000 0.485 191 F N 1.986 121.814 119.950 -0.204 0.000 2.443 191 F HA 0.491 5.021 4.527 0.005 0.000 0.335 191 F C 0.669 176.409 175.800 -0.099 0.000 1.104 191 F CA -0.880 56.965 58.000 -0.259 0.000 1.013 191 F CB 1.526 40.222 39.000 -0.506 0.000 1.136 191 F HN 0.479 nan 8.300 nan 0.000 0.470 192 E N 2.330 122.598 120.200 0.114 0.000 2.288 192 E HA 0.736 5.089 4.350 0.005 0.000 0.268 192 E C -1.985 174.640 176.600 0.041 0.000 0.885 192 E CA -0.724 55.689 56.400 0.021 0.000 0.767 192 E CB 2.412 32.121 29.700 0.015 0.000 1.220 192 E HN 0.442 nan 8.360 nan 0.000 0.427 193 V N 4.209 123.989 119.914 -0.224 0.000 2.686 193 V HA 0.387 4.511 4.120 0.005 0.000 0.306 193 V C -1.262 174.825 176.094 -0.011 0.000 1.065 193 V CA -0.795 61.411 62.300 -0.157 0.000 0.894 193 V CB 1.617 33.264 31.823 -0.293 0.000 1.004 193 V HN 0.645 nan 8.190 nan 0.000 0.424 194 F N 6.187 126.106 119.950 -0.051 0.000 2.325 194 F HA 0.730 5.260 4.527 0.004 0.000 0.369 194 F C -0.547 175.235 175.800 -0.029 0.000 1.095 194 F CA -0.869 57.122 58.000 -0.014 0.000 1.082 194 F CB 1.449 40.445 39.000 -0.006 0.000 1.289 194 F HN 0.328 nan 8.300 nan 0.000 0.462 195 V N 6.763 126.377 119.914 -0.500 0.000 2.547 195 V HA 0.534 4.657 4.120 0.005 0.000 0.299 195 V C -1.065 174.562 176.094 -0.778 0.000 1.040 195 V CA -0.223 61.704 62.300 -0.622 0.000 0.913 195 V CB 1.864 33.266 31.823 -0.700 0.000 0.992 195 V HN 0.771 nan 8.190 nan 0.000 0.449 196 Q N 5.601 125.041 119.800 -0.601 0.000 2.490 196 Q HA 0.678 5.021 4.340 0.005 0.000 0.255 196 Q C -0.652 175.212 176.000 -0.227 0.000 0.997 196 Q CA -0.348 55.210 55.803 -0.408 0.000 0.709 196 Q CB 1.920 30.463 28.738 -0.324 0.000 1.255 196 Q HN 0.941 nan 8.270 nan 0.000 0.486 197 A N 2.430 125.121 122.820 -0.215 0.000 2.325 197 A HA 0.612 4.936 4.320 0.005 0.000 0.333 197 A C -0.565 177.053 177.584 0.057 0.000 1.155 197 A CA -0.633 51.379 52.037 -0.042 0.000 0.814 197 A CB 0.876 19.859 19.000 -0.029 0.000 1.206 197 A HN 0.525 nan 8.150 nan 0.000 0.482 198 D N 0.596 121.079 120.400 0.139 0.000 2.451 198 D HA 0.499 5.142 4.640 0.005 0.000 0.259 198 D C 0.636 177.010 176.300 0.123 0.000 1.201 198 D CA 0.288 54.359 54.000 0.119 0.000 1.028 198 D CB 0.707 41.586 40.800 0.132 0.000 1.095 198 D HN 0.712 nan 8.370 nan 0.000 0.539 199 A N 0.640 123.506 122.820 0.077 0.000 2.511 199 A HA 0.396 4.719 4.320 0.005 0.000 0.242 199 A C -2.121 175.475 177.584 0.019 0.000 1.069 199 A CA -0.571 51.490 52.037 0.040 0.000 0.763 199 A CB -0.504 18.477 19.000 -0.031 0.000 1.001 199 A HN 0.280 nan 8.150 nan 0.000 0.498 200 P HA 0.507 nan 4.420 nan 0.000 0.276 200 P C -0.739 176.483 177.300 -0.130 0.000 1.261 200 P CA -0.134 63.005 63.100 0.065 0.000 0.800 200 P CB 0.584 32.353 31.700 0.115 0.000 1.066 201 H N -1.524 117.557 119.070 0.020 0.000 2.747 201 H HA 0.530 5.089 4.556 0.005 0.000 0.371 201 H C 0.738 175.952 175.328 -0.189 0.000 1.161 201 H CA 0.115 56.109 56.048 -0.090 0.000 1.167 201 H CB 1.488 31.216 29.762 -0.057 0.000 1.732 201 H HN 0.665 nan 8.280 nan 0.000 0.544 202 G N 0.765 109.334 108.800 -0.386 0.000 2.249 202 G HA2 -0.257 3.706 3.960 0.005 0.000 0.273 202 G HA3 -0.257 3.706 3.960 0.005 0.000 0.273 202 G C 0.147 174.620 174.900 -0.712 0.000 1.036 202 G CA 0.970 45.579 45.100 -0.819 0.000 0.824 202 G HN 0.411 nan 8.290 nan 0.000 0.504 203 V N -1.339 118.132 119.914 -0.738 0.000 3.449 203 V HA 0.653 4.777 4.120 0.005 0.000 0.208 203 V C 1.646 177.503 176.094 -0.395 0.000 1.269 203 V CA 1.228 63.310 62.300 -0.363 0.000 1.301 203 V CB -0.031 31.722 31.823 -0.117 0.000 1.306 203 V HN 1.181 nan 8.190 nan 0.000 0.531 204 A N 0.543 123.199 122.820 -0.274 0.000 3.079 204 A HA 0.473 4.796 4.320 0.005 0.000 0.315 204 A C -0.316 177.240 177.584 -0.048 0.000 1.334 204 A CA -0.659 51.351 52.037 -0.045 0.000 1.048 204 A CB -0.876 18.203 19.000 0.131 0.000 1.156 204 A HN 0.416 nan 8.150 nan 0.000 0.523 205 W N 0.000 121.347 121.300 0.078 0.000 2.388 205 W HA 0.000 4.664 4.660 0.006 0.000 0.303 205 W CA 0.000 57.381 57.345 0.059 0.000 1.226 205 W CB 0.000 29.494 29.460 0.056 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535