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 1zbh_1_C DATA FIRST_RESID 124 DATA SEQUENCE DSYYDYICII DFEATCEEGN PPEFVHEIIE FPVVLLNTHT LEIEDTFQQY DATA SEQUENCE VRPEINTQLS DFCISLTGIT QDQVDRADTF PQVLKKVIDL MKLKELGTKY DATA SEQUENCE KYSLLTDGSW DMSKFLNIQC QLSRLKYPPF AKKWINIRKS YGNFYKVPRS DATA SEQUENCE QTKLTIMLEK LGMDYDGRPN CGLDDSKNIA RIAVRMLQDG CELRINEKMH DATA SEQUENCE AGQLMSVSSS LPIEGTPPPQ MPHFR 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 124 D HA 0.000 nan 4.640 nan 0.000 0.175 124 D C 0.000 176.286 176.300 -0.023 0.000 2.045 124 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 124 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 125 S N 2.268 117.959 115.700 -0.014 0.000 2.600 125 S HA 0.391 4.861 4.470 0.000 0.000 0.265 125 S C 0.037 174.622 174.600 -0.026 0.000 1.325 125 S CA -0.570 57.634 58.200 0.007 0.000 1.002 125 S CB 0.728 63.950 63.200 0.038 0.000 0.921 125 S HN 0.498 nan 8.310 nan 0.000 0.554 126 Y N 0.550 120.755 120.300 -0.158 0.000 2.334 126 Y HA 0.403 4.953 4.550 0.000 0.000 0.325 126 Y C -0.350 175.425 175.900 -0.209 0.000 1.308 126 Y CA -1.204 56.738 58.100 -0.264 0.000 1.389 126 Y CB 0.449 38.788 38.460 -0.200 0.000 1.328 126 Y HN 0.671 nan 8.280 nan 0.000 0.532 127 Y N 2.672 122.436 120.300 -0.893 0.000 2.717 127 Y HA -0.077 4.473 4.550 0.000 0.000 0.330 127 Y C 1.137 176.828 175.900 -0.349 0.000 1.217 127 Y CA -0.023 57.743 58.100 -0.557 0.000 1.506 127 Y CB 0.162 38.238 38.460 -0.640 0.000 1.268 127 Y HN 0.623 nan 8.280 nan 0.000 0.561 128 D N 1.331 121.776 120.400 0.076 0.000 2.213 128 D HA -0.084 4.557 4.640 0.000 0.000 0.205 128 D C -0.383 175.767 176.300 -0.250 0.000 0.961 128 D CA 1.367 55.381 54.000 0.024 0.000 0.853 128 D CB 0.088 41.058 40.800 0.283 0.000 0.967 128 D HN 0.443 nan 8.370 nan 0.000 0.496 129 Y N -0.721 119.632 120.300 0.088 0.000 2.553 129 Y HA 0.483 5.034 4.550 0.000 0.000 0.347 129 Y C -0.299 175.630 175.900 0.049 0.000 1.019 129 Y CA -0.851 57.276 58.100 0.044 0.000 1.032 129 Y CB 2.118 40.584 38.460 0.010 0.000 1.284 129 Y HN -0.341 nan 8.280 nan 0.000 0.466 130 I N 2.249 122.943 120.570 0.207 0.000 2.436 130 I HA 0.346 4.516 4.170 0.000 0.000 0.289 130 I C -1.106 175.089 176.117 0.130 0.000 1.010 130 I CA -0.544 60.817 61.300 0.102 0.000 1.098 130 I CB 1.355 39.378 38.000 0.039 0.000 1.266 130 I HN 0.521 nan 8.210 nan 0.000 0.434 131 C N 7.141 126.520 119.300 0.133 0.000 2.325 131 C HA 0.492 4.953 4.460 0.000 0.000 0.347 131 C C 0.352 175.382 174.990 0.066 0.000 1.263 131 C CA -0.548 58.535 59.018 0.109 0.000 1.806 131 C CB -0.625 27.212 27.740 0.161 0.000 2.405 131 C HN 0.459 nan 8.230 nan 0.000 0.537 132 I N 4.735 125.329 120.570 0.041 0.000 2.315 132 I HA 0.431 4.601 4.170 0.000 0.000 0.291 132 I C -0.023 176.080 176.117 -0.024 0.000 1.006 132 I CA 0.323 61.625 61.300 0.004 0.000 1.265 132 I CB 0.515 38.519 38.000 0.007 0.000 1.387 132 I HN 0.493 nan 8.210 nan 0.000 0.475 133 I N 5.579 126.088 120.570 -0.102 0.000 2.447 133 I HA 0.265 4.435 4.170 0.000 0.000 0.287 133 I C -1.036 174.879 176.117 -0.335 0.000 1.023 133 I CA -0.380 60.774 61.300 -0.243 0.000 1.083 133 I CB 1.872 39.650 38.000 -0.369 0.000 1.245 133 I HN 0.487 nan 8.210 nan 0.000 0.434 134 D N 6.514 126.747 120.400 -0.278 0.000 2.446 134 D HA 0.369 5.009 4.640 0.000 0.000 0.251 134 D C -0.744 175.471 176.300 -0.142 0.000 1.137 134 D CA -0.304 53.598 54.000 -0.164 0.000 0.890 134 D CB 0.641 41.429 40.800 -0.019 0.000 1.071 134 D HN 0.014 nan 8.370 nan 0.000 0.528 135 F N 1.872 121.815 119.950 -0.011 0.000 2.563 135 F HA 0.222 4.749 4.527 0.000 0.000 0.363 135 F C 1.291 177.036 175.800 -0.093 0.000 1.123 135 F CA 0.060 58.006 58.000 -0.090 0.000 1.307 135 F CB 0.608 39.536 39.000 -0.120 0.000 1.115 135 F HN 0.196 nan 8.300 nan 0.000 0.592 136 E N 1.492 121.743 120.200 0.086 0.000 2.191 136 E HA 0.740 5.091 4.350 0.000 0.000 0.274 136 E C -0.737 175.753 176.600 -0.184 0.000 0.948 136 E CA -0.761 55.613 56.400 -0.044 0.000 0.802 136 E CB 2.030 31.750 29.700 0.033 0.000 1.137 136 E HN 0.596 nan 8.360 nan 0.000 0.397 137 A N 1.167 123.802 122.820 -0.307 0.000 2.515 137 A HA 0.611 4.931 4.320 0.000 0.000 0.296 137 A C -0.149 177.401 177.584 -0.056 0.000 1.094 137 A CA -0.728 51.127 52.037 -0.303 0.000 0.718 137 A CB 0.856 19.403 19.000 -0.754 0.000 1.307 137 A HN 0.605 nan 8.150 nan 0.000 0.408 138 T N -1.054 113.541 114.554 0.068 0.000 2.939 138 T HA 0.413 4.763 4.350 0.000 0.000 0.319 138 T C 0.490 175.320 174.700 0.217 0.000 1.082 138 T CA 0.497 62.700 62.100 0.172 0.000 1.133 138 T CB -0.722 68.297 68.868 0.250 0.000 1.019 138 T HN 2.101 nan 8.240 nan 0.000 0.548 139 C N 0.510 119.819 119.300 0.015 0.000 3.284 139 C HA 0.898 5.358 4.460 0.000 0.000 0.348 139 C C -1.316 173.495 174.990 -0.298 0.000 1.448 139 C CA -1.041 57.781 59.018 -0.327 0.000 1.223 139 C CB 0.843 28.572 27.740 -0.019 0.000 1.588 139 C HN 1.193 nan 8.230 nan 0.000 0.451 140 E N -0.330 119.659 120.200 -0.352 0.000 2.366 140 E HA 0.382 4.732 4.350 0.000 0.000 0.278 140 E C -1.250 175.106 176.600 -0.407 0.000 0.923 140 E CA -0.390 55.870 56.400 -0.234 0.000 0.761 140 E CB 1.889 31.395 29.700 -0.322 0.000 1.231 140 E HN 0.746 nan 8.360 nan 0.000 0.443 141 E N 0.446 120.189 120.200 -0.761 0.000 2.568 141 E HA 0.033 4.384 4.350 0.000 0.000 0.262 141 E C 0.755 177.037 176.600 -0.531 0.000 0.961 141 E CA 1.557 57.303 56.400 -1.090 0.000 0.945 141 E CB 0.289 29.531 29.700 -0.764 0.000 0.924 141 E HN 0.828 nan 8.360 nan 0.000 0.467 142 G N 3.955 112.492 108.800 -0.439 0.000 2.267 142 G HA2 -0.454 3.506 3.960 0.000 0.000 0.257 142 G HA3 -0.454 3.506 3.960 0.000 0.000 0.257 142 G C 0.442 175.247 174.900 -0.159 0.000 0.998 142 G CA 0.322 45.285 45.100 -0.227 0.000 0.620 142 G HN 0.891 nan 8.290 nan 0.000 0.529 143 N N 0.173 118.766 118.700 -0.179 0.000 2.708 143 N HA -0.126 4.615 4.740 0.000 0.000 0.255 143 N C -1.734 173.735 175.510 -0.067 0.000 1.046 143 N CA 0.387 53.373 53.050 -0.108 0.000 0.715 143 N CB -0.448 38.009 38.487 -0.050 0.000 0.895 143 N HN 0.563 nan 8.380 nan 0.000 0.545 144 P HA -0.036 nan 4.420 nan 0.000 0.264 144 P C -1.793 175.545 177.300 0.063 0.000 1.179 144 P CA -0.740 62.362 63.100 0.002 0.000 0.763 144 P CB 0.327 32.054 31.700 0.045 0.000 0.806 145 P HA -0.069 nan 4.420 nan 0.000 0.220 145 P C 0.950 178.308 177.300 0.097 0.000 1.152 145 P CA 1.190 64.330 63.100 0.068 0.000 0.812 145 P CB 0.392 32.114 31.700 0.036 0.000 0.792 146 E N -1.344 118.907 120.200 0.086 0.000 2.444 146 E HA 0.146 4.496 4.350 0.000 0.000 0.191 146 E C -0.119 176.517 176.600 0.059 0.000 1.041 146 E CA -0.713 55.725 56.400 0.064 0.000 0.883 146 E CB -0.886 28.832 29.700 0.030 0.000 1.024 146 E HN 0.051 nan 8.360 nan 0.000 0.470 147 F N 0.577 120.478 119.950 -0.083 0.000 2.578 147 F HA 0.087 4.614 4.527 0.000 0.000 0.376 147 F C -0.060 175.596 175.800 -0.240 0.000 1.085 147 F CA -0.231 57.655 58.000 -0.191 0.000 1.260 147 F CB 0.696 39.517 39.000 -0.298 0.000 1.095 147 F HN -0.283 nan 8.300 nan 0.000 0.573 148 V N 7.351 126.846 119.914 -0.699 0.000 2.338 148 V HA 0.051 4.171 4.120 0.000 0.000 0.255 148 V C 0.318 176.172 176.094 -0.400 0.000 1.082 148 V CA -0.505 61.545 62.300 -0.417 0.000 0.951 148 V CB -0.750 30.867 31.823 -0.343 0.000 1.102 148 V HN 0.584 nan 8.190 nan 0.000 0.489 149 H N 3.711 122.857 119.070 0.127 0.000 2.732 149 H HA 0.380 4.936 4.556 0.000 0.000 0.351 149 H C -0.103 175.238 175.328 0.023 0.000 1.090 149 H CA 0.166 56.356 56.048 0.237 0.000 1.431 149 H CB 1.317 31.304 29.762 0.376 0.000 1.447 149 H HN 0.625 nan 8.280 nan 0.000 0.582 150 E N 2.442 122.699 120.200 0.096 0.000 2.218 150 E HA 0.261 4.611 4.350 0.000 0.000 0.263 150 E C -0.111 176.413 176.600 -0.126 0.000 0.879 150 E CA -0.607 55.762 56.400 -0.052 0.000 0.762 150 E CB 1.972 31.654 29.700 -0.031 0.000 1.166 150 E HN 0.421 nan 8.360 nan 0.000 0.415 151 I N 4.898 125.306 120.570 -0.270 0.000 2.821 151 I HA -0.121 4.049 4.170 0.000 0.000 0.294 151 I C 1.272 177.363 176.117 -0.043 0.000 1.210 151 I CA 0.958 62.092 61.300 -0.277 0.000 1.430 151 I CB 0.163 37.876 38.000 -0.479 0.000 1.356 151 I HN 0.656 nan 8.210 nan 0.000 0.563 152 I N 1.783 122.361 120.570 0.015 0.000 4.327 152 I HA 0.434 4.604 4.170 0.000 0.000 0.331 152 I C 0.388 176.640 176.117 0.224 0.000 1.348 152 I CA -0.006 61.364 61.300 0.116 0.000 1.152 152 I CB 0.480 38.528 38.000 0.081 0.000 1.151 152 I HN 0.532 nan 8.210 nan 0.000 0.410 153 E N 1.334 121.655 120.200 0.201 0.000 2.321 153 E HA 0.369 4.719 4.350 0.000 0.000 0.278 153 E C -1.995 174.780 176.600 0.292 0.000 0.902 153 E CA -0.686 55.836 56.400 0.203 0.000 0.758 153 E CB 2.679 32.468 29.700 0.149 0.000 1.213 153 E HN 0.253 nan 8.360 nan 0.000 0.426 154 F N 6.463 126.483 119.950 0.116 0.000 2.564 154 F HA 0.411 4.938 4.527 0.000 0.000 0.368 154 F C -2.381 173.423 175.800 0.007 0.000 1.127 154 F CA -2.084 56.035 58.000 0.199 0.000 1.170 154 F CB 1.203 40.376 39.000 0.289 0.000 1.397 154 F HN 0.241 nan 8.300 nan 0.000 0.493 155 P HA 0.360 nan 4.420 nan 0.000 0.284 155 P C -1.283 176.132 177.300 0.191 0.000 1.258 155 P CA -0.400 62.773 63.100 0.121 0.000 0.824 155 P CB 2.842 34.550 31.700 0.014 0.000 1.038 156 V N 2.286 122.288 119.914 0.147 0.000 2.733 156 V HA 0.326 4.446 4.120 0.000 0.000 0.306 156 V C -0.455 175.684 176.094 0.075 0.000 1.084 156 V CA -0.659 61.720 62.300 0.131 0.000 0.905 156 V CB 2.546 34.458 31.823 0.148 0.000 1.010 156 V HN 0.246 nan 8.190 nan 0.000 0.424 157 V N 5.813 125.755 119.914 0.048 0.000 2.443 157 V HA 0.439 4.560 4.120 0.000 0.000 0.293 157 V C -0.366 175.751 176.094 0.038 0.000 1.021 157 V CA -0.469 61.852 62.300 0.034 0.000 0.848 157 V CB 1.903 33.740 31.823 0.023 0.000 0.998 157 V HN 0.619 nan 8.190 nan 0.000 0.424 158 L N 5.856 127.096 121.223 0.028 0.000 2.261 158 L HA 0.428 4.768 4.340 0.000 0.000 0.289 158 L C -0.446 176.495 176.870 0.119 0.000 1.059 158 L CA -0.414 54.454 54.840 0.048 0.000 0.816 158 L CB 1.296 43.321 42.059 -0.056 0.000 1.191 158 L HN 0.468 nan 8.230 nan 0.000 0.431 159 L N 5.368 126.682 121.223 0.151 0.000 2.275 159 L HA 0.340 4.681 4.340 0.000 0.000 0.288 159 L C 0.197 177.155 176.870 0.148 0.000 1.046 159 L CA 0.049 54.965 54.840 0.127 0.000 0.805 159 L CB 1.112 43.219 42.059 0.079 0.000 1.193 159 L HN 0.446 nan 8.230 nan 0.000 0.426 160 N N 2.528 121.260 118.700 0.053 0.000 2.401 160 N HA 0.017 4.757 4.740 0.000 0.000 0.255 160 N C 0.889 176.327 175.510 -0.119 0.000 1.110 160 N CA 0.633 53.562 53.050 -0.202 0.000 0.949 160 N CB 1.278 39.671 38.487 -0.156 0.000 1.110 160 N HN 0.859 nan 8.380 nan 0.000 0.490 161 T N 1.228 115.687 114.554 -0.160 0.000 2.951 161 T HA -0.094 4.257 4.350 0.000 0.000 0.268 161 T C 1.217 175.847 174.700 -0.116 0.000 1.073 161 T CA 1.181 63.239 62.100 -0.070 0.000 1.134 161 T CB -0.348 68.535 68.868 0.024 0.000 0.884 161 T HN 0.584 nan 8.240 nan 0.000 0.479 162 H N 1.920 120.948 119.070 -0.070 0.000 2.326 162 H HA 0.046 4.602 4.556 0.000 0.000 0.301 162 H C 2.693 177.996 175.328 -0.042 0.000 1.081 162 H CA 2.066 58.085 56.048 -0.048 0.000 1.334 162 H CB -0.212 29.508 29.762 -0.071 0.000 1.385 162 H HN 0.626 nan 8.280 nan 0.000 0.504 163 T N -1.948 112.647 114.554 0.068 0.000 3.040 163 T HA 0.158 4.509 4.350 0.000 0.000 0.250 163 T C 0.889 175.599 174.700 0.017 0.000 1.058 163 T CA -0.006 62.114 62.100 0.034 0.000 0.988 163 T CB -0.023 68.857 68.868 0.020 0.000 0.993 163 T HN 0.294 nan 8.240 nan 0.000 0.519 164 L N 0.625 121.854 121.223 0.010 0.000 3.976 164 L HA -0.158 4.182 4.340 0.000 0.000 0.418 164 L C -0.389 176.492 176.870 0.017 0.000 1.177 164 L CA 0.552 55.399 54.840 0.013 0.000 0.968 164 L CB -1.639 40.427 42.059 0.012 0.000 1.933 164 L HN 0.468 nan 8.230 nan 0.000 0.976 165 E N 0.720 120.931 120.200 0.018 0.000 2.214 165 E HA 0.486 4.836 4.350 0.000 0.000 0.274 165 E C 0.220 176.842 176.600 0.037 0.000 0.977 165 E CA -0.935 55.479 56.400 0.023 0.000 0.827 165 E CB 2.030 31.743 29.700 0.022 0.000 1.130 165 E HN 0.008 nan 8.360 nan 0.000 0.394 166 I N 2.408 122.998 120.570 0.033 0.000 2.396 166 I HA 0.041 4.211 4.170 0.000 0.000 0.289 166 I C 1.335 177.477 176.117 0.042 0.000 1.056 166 I CA 0.457 61.782 61.300 0.040 0.000 1.365 166 I CB 0.202 38.217 38.000 0.025 0.000 1.407 166 I HN 0.573 nan 8.210 nan 0.000 0.509 167 E N 2.938 123.174 120.200 0.059 0.000 2.340 167 E HA 0.064 4.415 4.350 0.000 0.000 0.198 167 E C -0.548 176.057 176.600 0.008 0.000 0.961 167 E CA 0.433 56.861 56.400 0.046 0.000 0.905 167 E CB 0.614 30.370 29.700 0.095 0.000 0.884 167 E HN 0.652 nan 8.360 nan 0.000 0.491 168 D N 0.005 120.405 120.400 0.000 0.000 2.964 168 D HA 0.163 4.803 4.640 0.000 0.000 0.234 168 D C -1.218 175.092 176.300 0.016 0.000 1.223 168 D CA -0.348 53.644 54.000 -0.012 0.000 0.889 168 D CB 2.038 42.797 40.800 -0.068 0.000 1.609 168 D HN -0.099 nan 8.370 nan 0.000 0.523 169 T N -0.850 113.728 114.554 0.039 0.000 2.841 169 T HA 0.678 5.028 4.350 0.000 0.000 0.285 169 T C -1.226 173.548 174.700 0.123 0.000 0.991 169 T CA -0.784 61.350 62.100 0.057 0.000 0.966 169 T CB 0.633 69.515 68.868 0.023 0.000 0.962 169 T HN 0.209 nan 8.240 nan 0.000 0.438 170 F N 2.997 122.907 119.950 -0.065 0.000 2.507 170 F HA 0.573 5.101 4.527 0.000 0.000 0.328 170 F C -0.490 175.262 175.800 -0.080 0.000 1.136 170 F CA -0.733 57.216 58.000 -0.085 0.000 0.930 170 F CB 2.192 41.121 39.000 -0.118 0.000 1.166 170 F HN 0.859 nan 8.300 nan 0.000 0.436 171 Q N 5.890 125.343 119.800 -0.579 0.000 2.330 171 Q HA 0.548 4.888 4.340 0.000 0.000 0.269 171 Q C -1.863 173.687 176.000 -0.751 0.000 1.022 171 Q CA -0.588 54.905 55.803 -0.517 0.000 0.796 171 Q CB 1.861 30.379 28.738 -0.367 0.000 1.271 171 Q HN 0.777 nan 8.270 nan 0.000 0.450 172 Q N 2.822 122.285 119.800 -0.563 0.000 2.289 172 Q HA 0.297 4.637 4.340 0.000 0.000 0.270 172 Q C -1.618 174.222 176.000 -0.268 0.000 1.038 172 Q CA -0.734 54.813 55.803 -0.427 0.000 0.812 172 Q CB 1.822 30.378 28.738 -0.304 0.000 1.300 172 Q HN 0.666 nan 8.270 nan 0.000 0.427 173 Y N 0.429 120.730 120.300 0.002 0.000 2.304 173 Y HA 0.325 4.875 4.550 0.000 0.000 0.327 173 Y C 0.265 176.217 175.900 0.087 0.000 1.209 173 Y CA -0.433 57.697 58.100 0.051 0.000 1.299 173 Y CB 0.966 39.439 38.460 0.021 0.000 1.249 173 Y HN 0.241 nan 8.280 nan 0.000 0.519 174 V N 3.766 123.852 119.914 0.288 0.000 2.459 174 V HA 0.426 4.546 4.120 0.000 0.000 0.295 174 V C -0.205 175.996 176.094 0.178 0.000 1.029 174 V CA -1.364 61.080 62.300 0.239 0.000 0.874 174 V CB 1.599 33.602 31.823 0.301 0.000 0.985 174 V HN 0.643 nan 8.190 nan 0.000 0.438 175 R N 6.311 126.900 120.500 0.148 0.000 2.210 175 R HA 0.358 4.698 4.340 0.000 0.000 0.338 175 R C -2.456 173.902 176.300 0.096 0.000 1.062 175 R CA -1.512 54.650 56.100 0.104 0.000 0.902 175 R CB 0.996 31.347 30.300 0.086 0.000 1.050 175 R HN 0.485 nan 8.270 nan 0.000 0.461 176 P HA 0.076 nan 4.420 nan 0.000 0.276 176 P C -0.617 176.708 177.300 0.041 0.000 1.235 176 P CA -0.026 63.104 63.100 0.050 0.000 0.772 176 P CB 1.310 33.032 31.700 0.036 0.000 0.871 177 E N 2.306 122.528 120.200 0.038 0.000 2.140 177 E HA -0.033 4.318 4.350 0.000 0.000 0.191 177 E C 1.636 178.244 176.600 0.013 0.000 0.973 177 E CA 0.649 57.068 56.400 0.033 0.000 0.829 177 E CB -0.034 29.693 29.700 0.045 0.000 0.781 177 E HN 0.360 nan 8.360 nan 0.000 0.466 178 I N 1.585 122.153 120.570 -0.003 0.000 2.130 178 I HA -0.118 4.052 4.170 0.000 0.000 0.232 178 I C 0.959 177.062 176.117 -0.023 0.000 1.064 178 I CA 0.821 62.107 61.300 -0.023 0.000 1.338 178 I CB -1.178 36.790 38.000 -0.053 0.000 1.084 178 I HN -0.073 nan 8.210 nan 0.000 0.404 179 N N 1.694 120.378 118.700 -0.027 0.000 2.663 179 N HA 0.060 4.801 4.740 0.000 0.000 0.250 179 N C 1.230 176.750 175.510 0.017 0.000 1.129 179 N CA 0.118 53.165 53.050 -0.005 0.000 0.995 179 N CB 0.392 38.883 38.487 0.006 0.000 1.324 179 N HN 0.334 nan 8.380 nan 0.000 0.512 180 T N -1.422 113.141 114.554 0.015 0.000 2.857 180 T HA -0.051 4.299 4.350 0.000 0.000 0.266 180 T C 0.648 175.360 174.700 0.020 0.000 1.048 180 T CA 0.847 62.958 62.100 0.019 0.000 1.139 180 T CB 0.089 68.966 68.868 0.015 0.000 0.874 180 T HN 0.156 nan 8.240 nan 0.000 0.455 181 Q N 1.878 121.690 119.800 0.021 0.000 2.377 181 Q HA 0.450 4.790 4.340 0.000 0.000 0.249 181 Q C -0.363 175.657 176.000 0.033 0.000 1.005 181 Q CA -0.167 55.648 55.803 0.021 0.000 0.912 181 Q CB 1.026 29.775 28.738 0.018 0.000 1.223 181 Q HN 0.563 nan 8.270 nan 0.000 0.459 182 L N 1.975 123.214 121.223 0.026 0.000 2.499 182 L HA 0.020 4.361 4.340 0.000 0.000 0.273 182 L C 1.051 177.944 176.870 0.038 0.000 1.195 182 L CA -0.017 54.843 54.840 0.033 0.000 0.882 182 L CB 0.081 42.145 42.059 0.007 0.000 1.133 182 L HN 0.590 nan 8.230 nan 0.000 0.483 183 S N 0.908 116.645 115.700 0.062 0.000 2.579 183 S HA 0.026 4.497 4.470 0.000 0.000 0.275 183 S C 0.722 175.357 174.600 0.059 0.000 1.345 183 S CA -0.751 57.492 58.200 0.072 0.000 1.031 183 S CB 1.074 64.339 63.200 0.108 0.000 0.892 183 S HN 0.600 nan 8.310 nan 0.000 0.529 184 D N 0.702 121.141 120.400 0.064 0.000 2.158 184 D HA -0.113 4.527 4.640 0.000 0.000 0.197 184 D C 1.298 177.641 176.300 0.072 0.000 0.995 184 D CA 1.226 55.258 54.000 0.053 0.000 0.846 184 D CB -0.421 40.411 40.800 0.054 0.000 0.941 184 D HN 0.657 nan 8.370 nan 0.000 0.456 185 F N 0.903 120.834 119.950 -0.031 0.000 2.134 185 F HA -0.195 4.332 4.527 0.001 0.000 0.299 185 F C 2.417 178.190 175.800 -0.044 0.000 1.097 185 F CA 0.939 58.914 58.000 -0.042 0.000 1.264 185 F CB -0.488 38.478 39.000 -0.056 0.000 1.001 185 F HN 0.045 nan 8.300 nan 0.000 0.479 186 C N 0.678 119.932 119.300 -0.077 0.000 2.429 186 C HA -0.141 4.320 4.460 0.000 0.000 0.277 186 C C 2.769 177.659 174.990 -0.166 0.000 1.262 186 C CA 1.298 60.223 59.018 -0.154 0.000 1.733 186 C CB -1.438 26.289 27.740 -0.023 0.000 2.010 186 C HN 0.559 nan 8.230 nan 0.000 0.483 187 I N 1.785 122.293 120.570 -0.103 0.000 2.226 187 I HA -0.180 3.990 4.170 0.000 0.000 0.245 187 I C 2.765 178.808 176.117 -0.125 0.000 1.100 187 I CA 2.020 63.264 61.300 -0.093 0.000 1.374 187 I CB -0.478 37.488 38.000 -0.056 0.000 1.057 187 I HN 0.544 nan 8.210 nan 0.000 0.413 188 S N 1.091 116.696 115.700 -0.157 0.000 2.383 188 S HA -0.181 4.289 4.470 0.000 0.000 0.227 188 S C 1.969 176.428 174.600 -0.236 0.000 1.026 188 S CA 1.030 59.129 58.200 -0.168 0.000 0.981 188 S CB -0.642 62.475 63.200 -0.140 0.000 0.818 188 S HN 0.376 nan 8.310 nan 0.000 0.472 189 L N 2.384 123.377 121.223 -0.384 0.000 2.034 189 L HA 0.080 4.420 4.340 0.000 0.000 0.203 189 L C 2.776 179.519 176.870 -0.212 0.000 1.074 189 L CA 2.432 57.045 54.840 -0.378 0.000 0.748 189 L CB -1.154 40.541 42.059 -0.607 0.000 0.905 189 L HN 0.607 nan 8.230 nan 0.000 0.439 190 T N -3.910 110.540 114.554 -0.173 0.000 3.014 190 T HA 0.231 4.581 4.350 0.000 0.000 0.263 190 T C 1.596 176.271 174.700 -0.042 0.000 1.078 190 T CA 0.601 62.653 62.100 -0.080 0.000 1.135 190 T CB -0.237 68.602 68.868 -0.049 0.000 0.895 190 T HN 0.676 nan 8.240 nan 0.000 0.480 191 G N 1.575 110.335 108.800 -0.067 0.000 2.199 191 G HA2 -0.215 3.746 3.960 0.000 0.000 0.254 191 G HA3 -0.215 3.746 3.960 0.000 0.000 0.254 191 G C 0.084 174.953 174.900 -0.051 0.000 0.982 191 G CA 0.060 45.132 45.100 -0.047 0.000 0.632 191 G HN 0.685 nan 8.290 nan 0.000 0.529 192 I N 2.898 123.435 120.570 -0.055 0.000 2.471 192 I HA 0.347 4.517 4.170 0.000 0.000 0.286 192 I C 1.397 177.428 176.117 -0.143 0.000 1.079 192 I CA 0.303 61.526 61.300 -0.127 0.000 1.398 192 I CB 0.849 38.806 38.000 -0.071 0.000 1.403 192 I HN 0.303 nan 8.210 nan 0.000 0.530 193 T N 1.374 115.813 114.554 -0.190 0.000 2.874 193 T HA 0.158 4.508 4.350 0.000 0.000 0.281 193 T C 0.666 175.290 174.700 -0.127 0.000 0.994 193 T CA -0.640 61.380 62.100 -0.134 0.000 1.015 193 T CB 1.807 70.603 68.868 -0.120 0.000 1.028 193 T HN 0.577 nan 8.240 nan 0.000 0.523 194 Q N 0.451 120.204 119.800 -0.079 0.000 2.061 194 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 194 Q C 1.814 177.774 176.000 -0.067 0.000 0.984 194 Q CA 2.371 58.139 55.803 -0.058 0.000 0.846 194 Q CB -0.855 27.862 28.738 -0.034 0.000 0.902 194 Q HN 0.925 nan 8.270 nan 0.000 0.421 195 D N -0.850 119.507 120.400 -0.072 0.000 2.123 195 D HA -0.202 4.438 4.640 0.000 0.000 0.196 195 D C 1.806 178.049 176.300 -0.095 0.000 0.992 195 D CA 1.359 55.319 54.000 -0.067 0.000 0.833 195 D CB -0.000 40.765 40.800 -0.059 0.000 0.954 195 D HN 0.371 nan 8.370 nan 0.000 0.455 196 Q N -0.655 119.040 119.800 -0.175 0.000 2.061 196 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 196 Q C 2.328 178.209 176.000 -0.199 0.000 0.984 196 Q CA 1.972 57.594 55.803 -0.302 0.000 0.846 196 Q CB 0.001 28.342 28.738 -0.661 0.000 0.902 196 Q HN 0.449 nan 8.270 nan 0.000 0.421 197 V N -2.590 117.243 119.914 -0.135 0.000 2.951 197 V HA -0.091 4.029 4.120 0.000 0.000 0.255 197 V C 1.128 177.228 176.094 0.010 0.000 1.088 197 V CA 1.385 63.673 62.300 -0.019 0.000 1.109 197 V CB -0.259 31.565 31.823 0.002 0.000 0.724 197 V HN 0.103 nan 8.190 nan 0.000 0.471 198 D N 1.477 121.870 120.400 -0.011 0.000 2.097 198 D HA -0.059 4.581 4.640 0.000 0.000 0.197 198 D C 2.248 178.557 176.300 0.015 0.000 0.984 198 D CA 1.404 55.406 54.000 0.004 0.000 0.826 198 D CB -0.275 40.521 40.800 -0.007 0.000 0.973 198 D HN 0.435 nan 8.370 nan 0.000 0.460 199 R N 0.400 120.905 120.500 0.008 0.000 2.328 199 R HA 0.288 4.629 4.340 0.000 0.000 0.206 199 R C 0.334 176.661 176.300 0.045 0.000 0.990 199 R CA -0.168 55.944 56.100 0.020 0.000 1.085 199 R CB 0.240 30.546 30.300 0.011 0.000 0.998 199 R HN 0.017 nan 8.270 nan 0.000 0.484 200 A N 0.703 123.559 122.820 0.060 0.000 2.282 200 A HA 0.270 4.591 4.320 0.000 0.000 0.319 200 A C -0.438 177.196 177.584 0.084 0.000 1.121 200 A CA -0.777 51.317 52.037 0.094 0.000 0.836 200 A CB 0.743 19.827 19.000 0.140 0.000 1.146 200 A HN -0.009 nan 8.150 nan 0.000 0.494 201 D N 0.685 121.137 120.400 0.088 0.000 2.358 201 D HA 0.384 5.024 4.640 0.000 0.000 0.244 201 D C 0.858 177.222 176.300 0.106 0.000 1.163 201 D CA 0.573 54.622 54.000 0.081 0.000 0.945 201 D CB 0.865 41.704 40.800 0.064 0.000 1.152 201 D HN 0.670 nan 8.370 nan 0.000 0.451 202 T N -1.589 113.028 114.554 0.106 0.000 2.849 202 T HA 0.090 4.441 4.350 0.000 0.000 0.284 202 T C 1.337 176.142 174.700 0.175 0.000 1.004 202 T CA -0.663 61.525 62.100 0.145 0.000 1.021 202 T CB 0.388 69.339 68.868 0.138 0.000 1.013 202 T HN 0.263 nan 8.240 nan 0.000 0.527 203 F N 2.554 122.555 119.950 0.084 0.000 2.091 203 F HA 0.040 4.567 4.527 0.000 0.000 0.299 203 F C -0.997 174.857 175.800 0.089 0.000 1.103 203 F CA 1.164 59.223 58.000 0.097 0.000 1.228 203 F CB -1.477 37.557 39.000 0.057 0.000 0.984 203 F HN 0.468 nan 8.300 nan 0.000 0.477 204 P HA -0.184 nan 4.420 nan 0.000 0.216 204 P C 1.352 178.563 177.300 -0.148 0.000 1.150 204 P CA 1.940 64.970 63.100 -0.116 0.000 0.837 204 P CB -0.132 31.583 31.700 0.024 0.000 0.786 205 Q N -0.818 118.949 119.800 -0.055 0.000 2.079 205 Q HA -0.091 4.250 4.340 0.000 0.000 0.200 205 Q C 2.096 178.042 176.000 -0.089 0.000 0.974 205 Q CA 1.267 57.044 55.803 -0.043 0.000 0.840 205 Q CB -0.724 28.023 28.738 0.015 0.000 0.898 205 Q HN 0.083 nan 8.270 nan 0.000 0.430 206 V N 0.934 120.787 119.914 -0.102 0.000 2.295 206 V HA -0.260 3.860 4.120 0.000 0.000 0.246 206 V C 2.162 178.077 176.094 -0.298 0.000 1.049 206 V CA 1.549 63.780 62.300 -0.115 0.000 1.024 206 V CB -0.645 31.180 31.823 0.005 0.000 0.648 206 V HN 0.328 nan 8.190 nan 0.000 0.447 207 L N 0.745 121.694 121.223 -0.456 0.000 2.012 207 L HA -0.204 4.137 4.340 0.000 0.000 0.210 207 L C 2.458 179.151 176.870 -0.295 0.000 1.073 207 L CA 2.516 57.089 54.840 -0.446 0.000 0.748 207 L CB -0.853 40.871 42.059 -0.558 0.000 0.891 207 L HN 0.335 nan 8.230 nan 0.000 0.431 208 K N -0.102 120.155 120.400 -0.238 0.000 2.044 208 K HA -0.219 4.101 4.320 0.000 0.000 0.210 208 K C 2.088 178.565 176.600 -0.205 0.000 1.049 208 K CA 1.884 58.062 56.287 -0.181 0.000 0.927 208 K CB -0.200 32.224 32.500 -0.128 0.000 0.713 208 K HN 0.339 nan 8.250 nan 0.000 0.443 209 K N -0.181 120.098 120.400 -0.202 0.000 2.097 209 K HA -0.076 4.244 4.320 0.000 0.000 0.205 209 K C 2.042 178.385 176.600 -0.428 0.000 1.050 209 K CA 1.370 57.517 56.287 -0.234 0.000 0.938 209 K CB -0.135 32.328 32.500 -0.061 0.000 0.718 209 K HN 0.006 nan 8.250 nan 0.000 0.442 210 V N 1.853 121.508 119.914 -0.431 0.000 2.358 210 V HA -0.233 3.887 4.120 0.000 0.000 0.246 210 V C 2.177 178.023 176.094 -0.414 0.000 1.047 210 V CA 1.563 63.550 62.300 -0.521 0.000 1.035 210 V CB -0.314 31.072 31.823 -0.729 0.000 0.658 210 V HN 0.251 nan 8.190 nan 0.000 0.452 211 I N 0.068 120.443 120.570 -0.325 0.000 2.226 211 I HA -0.225 3.945 4.170 0.000 0.000 0.245 211 I C 2.203 178.130 176.117 -0.315 0.000 1.100 211 I CA 1.529 62.641 61.300 -0.313 0.000 1.374 211 I CB -0.521 37.336 38.000 -0.238 0.000 1.057 211 I HN 0.302 nan 8.210 nan 0.000 0.413 212 D N 0.739 120.962 120.400 -0.294 0.000 2.149 212 D HA -0.193 4.447 4.640 0.000 0.000 0.198 212 D C 1.989 178.102 176.300 -0.312 0.000 0.990 212 D CA 1.124 54.963 54.000 -0.268 0.000 0.839 212 D CB -0.282 40.377 40.800 -0.234 0.000 0.948 212 D HN 0.208 nan 8.370 nan 0.000 0.460 213 L N -0.129 120.845 121.223 -0.415 0.000 2.056 213 L HA -0.044 4.296 4.340 0.000 0.000 0.207 213 L C 2.111 178.763 176.870 -0.363 0.000 1.078 213 L CA 1.403 55.983 54.840 -0.433 0.000 0.749 213 L CB -0.261 41.425 42.059 -0.621 0.000 0.901 213 L HN -0.023 nan 8.230 nan 0.000 0.433 214 M N -1.094 118.280 119.600 -0.377 0.000 2.229 214 M HA -0.176 4.304 4.480 0.000 0.000 0.264 214 M C 2.134 178.214 176.300 -0.366 0.000 1.063 214 M CA 1.488 56.547 55.300 -0.401 0.000 1.114 214 M CB -0.250 32.075 32.600 -0.458 0.000 1.387 214 M HN 0.191 nan 8.290 nan 0.000 0.420 215 K N 0.081 120.297 120.400 -0.306 0.000 2.103 215 K HA -0.081 4.239 4.320 0.000 0.000 0.204 215 K C 1.782 178.266 176.600 -0.194 0.000 1.052 215 K CA 0.876 57.021 56.287 -0.237 0.000 0.945 215 K CB -0.040 32.339 32.500 -0.201 0.000 0.722 215 K HN 0.141 nan 8.250 nan 0.000 0.443 216 L N 1.376 122.478 121.223 -0.201 0.000 2.141 216 L HA -0.118 4.222 4.340 0.000 0.000 0.209 216 L C 1.850 178.629 176.870 -0.152 0.000 1.094 216 L CA 1.636 56.378 54.840 -0.162 0.000 0.763 216 L CB -0.203 41.755 42.059 -0.169 0.000 0.908 216 L HN -0.041 nan 8.230 nan 0.000 0.437 217 K N 0.088 120.363 120.400 -0.207 0.000 2.459 217 K HA 0.014 4.334 4.320 0.000 0.000 0.193 217 K C 0.164 176.695 176.600 -0.116 0.000 1.030 217 K CA 0.094 56.252 56.287 -0.216 0.000 1.026 217 K CB 0.010 32.281 32.500 -0.382 0.000 0.809 217 K HN 0.353 nan 8.250 nan 0.000 0.504 218 E N 0.663 120.784 120.200 -0.132 0.000 2.513 218 E HA -0.194 4.156 4.350 0.000 0.000 0.257 218 E C -0.842 175.712 176.600 -0.077 0.000 1.098 218 E CA 0.092 56.438 56.400 -0.089 0.000 0.752 218 E CB -1.772 27.900 29.700 -0.047 0.000 1.324 218 E HN 0.258 nan 8.360 nan 0.000 0.403 219 L N 0.188 121.260 121.223 -0.251 0.000 2.410 219 L HA 0.224 4.564 4.340 0.000 0.000 0.273 219 L C 1.754 178.440 176.870 -0.306 0.000 1.144 219 L CA 1.084 55.671 54.840 -0.422 0.000 0.863 219 L CB 0.629 42.061 42.059 -1.046 0.000 1.140 219 L HN 0.458 nan 8.230 nan 0.000 0.463 220 G N 1.690 110.529 108.800 0.065 0.000 2.241 220 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 220 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 220 G C 0.774 175.739 174.900 0.108 0.000 0.998 220 G CA 0.747 45.996 45.100 0.249 0.000 0.621 220 G HN 0.699 nan 8.290 nan 0.000 0.519 221 T N -2.492 112.076 114.554 0.022 0.000 3.156 221 T HA 0.341 4.691 4.350 0.000 0.000 0.236 221 T C 1.881 176.550 174.700 -0.051 0.000 0.978 221 T CA 1.488 63.579 62.100 -0.015 0.000 1.240 221 T CB 0.108 68.948 68.868 -0.047 0.000 0.951 221 T HN 0.267 nan 8.240 nan 0.000 0.420 222 K N -0.251 120.077 120.400 -0.119 0.000 2.099 222 K HA 0.145 4.466 4.320 0.000 0.000 0.203 222 K C -0.423 175.992 176.600 -0.309 0.000 1.047 222 K CA 0.459 56.570 56.287 -0.294 0.000 0.963 222 K CB 0.210 32.409 32.500 -0.502 0.000 0.759 222 K HN 0.377 nan 8.250 nan 0.000 0.451 223 Y N 1.524 121.882 120.300 0.097 0.000 2.360 223 Y HA 0.280 4.831 4.550 0.000 0.000 0.337 223 Y C -0.044 175.997 175.900 0.234 0.000 1.039 223 Y CA -0.868 57.346 58.100 0.189 0.000 1.109 223 Y CB 1.306 39.970 38.460 0.339 0.000 1.201 223 Y HN -0.198 nan 8.280 nan 0.000 0.458 224 K N 3.843 124.479 120.400 0.394 0.000 2.350 224 K HA 0.203 4.523 4.320 0.000 0.000 0.279 224 K C -1.274 175.611 176.600 0.474 0.000 1.027 224 K CA -0.032 56.470 56.287 0.358 0.000 0.969 224 K CB 0.399 33.027 32.500 0.213 0.000 0.954 224 K HN 0.836 nan 8.250 nan 0.000 0.474 225 Y N -1.085 119.349 120.300 0.225 0.000 2.655 225 Y HA 0.540 5.091 4.550 0.000 0.000 0.336 225 Y C -1.077 174.798 175.900 -0.041 0.000 1.154 225 Y CA -1.061 57.119 58.100 0.133 0.000 1.055 225 Y CB 1.571 40.104 38.460 0.123 0.000 1.295 225 Y HN 0.452 nan 8.280 nan 0.000 0.465 226 S N 1.334 116.802 115.700 -0.386 0.000 2.627 226 S HA 0.721 5.191 4.470 0.000 0.000 0.283 226 S C -2.138 172.342 174.600 -0.200 0.000 1.127 226 S CA -0.616 57.228 58.200 -0.592 0.000 0.863 226 S CB 1.467 64.012 63.200 -1.091 0.000 1.121 226 S HN 0.668 nan 8.310 nan 0.000 0.479 227 L N 2.474 123.636 121.223 -0.101 0.000 2.322 227 L HA 0.674 5.014 4.340 0.000 0.000 0.279 227 L C -0.546 176.358 176.870 0.055 0.000 1.036 227 L CA -0.255 54.623 54.840 0.064 0.000 0.807 227 L CB 1.248 43.405 42.059 0.163 0.000 1.226 227 L HN 0.716 nan 8.230 nan 0.000 0.433 228 L N 2.633 123.878 121.223 0.037 0.000 2.385 228 L HA 0.784 5.125 4.340 0.000 0.000 0.273 228 L C -0.572 176.285 176.870 -0.022 0.000 0.990 228 L CA -0.079 54.782 54.840 0.035 0.000 0.821 228 L CB 1.998 44.068 42.059 0.020 0.000 1.279 228 L HN 0.805 nan 8.230 nan 0.000 0.412 229 T N -1.014 113.518 114.554 -0.036 0.000 2.906 229 T HA 0.336 4.686 4.350 0.000 0.000 0.295 229 T C -0.719 173.905 174.700 -0.126 0.000 1.061 229 T CA -0.769 61.239 62.100 -0.153 0.000 1.000 229 T CB 1.731 70.385 68.868 -0.356 0.000 1.103 229 T HN 0.473 nan 8.240 nan 0.000 0.486 230 D N 0.631 120.944 120.400 -0.144 0.000 2.517 230 D HA 0.515 5.156 4.640 0.000 0.000 0.220 230 D C 0.850 176.963 176.300 -0.312 0.000 1.158 230 D CA 1.280 55.212 54.000 -0.113 0.000 0.992 230 D CB -0.813 39.987 40.800 0.000 0.000 1.058 230 D HN 1.161 nan 8.370 nan 0.000 0.516 231 G N 1.252 109.791 108.800 -0.434 0.000 2.483 231 G HA2 -0.125 3.835 3.960 0.000 0.000 0.521 231 G HA3 -0.125 3.835 3.960 0.000 0.000 0.521 231 G C 0.661 175.040 174.900 -0.869 0.000 1.278 231 G CA -0.014 44.514 45.100 -0.953 0.000 0.965 231 G HN 0.555 nan 8.290 nan 0.000 0.504 232 S N -1.612 113.486 115.700 -1.004 0.000 2.497 232 S HA 0.099 4.569 4.470 0.000 0.000 0.221 232 S C 1.874 176.227 174.600 -0.412 0.000 1.037 232 S CA 1.249 59.250 58.200 -0.332 0.000 0.920 232 S CB -0.423 62.804 63.200 0.045 0.000 0.800 232 S HN 1.378 nan 8.310 nan 0.000 0.505 233 W N 2.869 124.052 121.300 -0.194 0.000 2.338 233 W HA 0.022 4.682 4.660 0.000 0.000 0.304 233 W C 1.322 177.507 176.519 -0.555 0.000 1.212 233 W CA 0.962 58.044 57.345 -0.438 0.000 1.264 233 W CB -1.069 28.021 29.460 -0.616 0.000 1.142 233 W HN 0.075 nan 8.180 nan 0.000 0.512 234 D N 0.624 120.800 120.400 -0.373 0.000 2.157 234 D HA -0.253 4.387 4.640 0.000 0.000 0.191 234 D C 1.940 178.256 176.300 0.026 0.000 1.004 234 D CA 2.595 56.624 54.000 0.047 0.000 0.854 234 D CB -0.285 40.461 40.800 -0.089 0.000 0.936 234 D HN 0.233 nan 8.370 nan 0.000 0.446 235 M N 0.264 119.614 119.600 -0.418 0.000 2.398 235 M HA -0.056 4.425 4.480 0.000 0.000 0.261 235 M C 2.286 178.424 176.300 -0.270 0.000 1.125 235 M CA 0.821 55.836 55.300 -0.474 0.000 1.183 235 M CB -0.201 31.605 32.600 -1.325 0.000 1.322 235 M HN -0.053 nan 8.290 nan 0.000 0.467 236 S N -0.644 114.865 115.700 -0.319 0.000 2.447 236 S HA -0.030 4.440 4.470 0.000 0.000 0.233 236 S C 1.726 176.310 174.600 -0.026 0.000 1.006 236 S CA 0.736 58.916 58.200 -0.034 0.000 0.957 236 S CB -0.120 63.163 63.200 0.138 0.000 0.773 236 S HN 0.309 nan 8.310 nan 0.000 0.507 237 K N -0.065 120.281 120.400 -0.090 0.000 2.378 237 K HA 0.336 4.656 4.320 0.000 0.000 0.222 237 K C 1.628 178.224 176.600 -0.007 0.000 1.178 237 K CA 0.257 56.494 56.287 -0.083 0.000 0.827 237 K CB -0.851 31.518 32.500 -0.218 0.000 1.412 237 K HN 0.334 nan 8.250 nan 0.000 0.443 238 F N 2.270 122.199 119.950 -0.034 0.000 2.046 238 F HA -0.151 4.376 4.527 0.000 0.000 0.297 238 F C 2.524 178.113 175.800 -0.351 0.000 1.123 238 F CA 0.811 58.702 58.000 -0.181 0.000 1.199 238 F CB -1.200 37.681 39.000 -0.197 0.000 0.972 238 F HN -0.061 nan 8.300 nan 0.000 0.474 239 L N 0.556 121.689 121.223 -0.151 0.000 2.046 239 L HA -0.220 4.120 4.340 0.000 0.000 0.208 239 L C 2.282 179.141 176.870 -0.018 0.000 1.077 239 L CA 1.657 56.358 54.840 -0.231 0.000 0.747 239 L CB -1.039 40.996 42.059 -0.040 0.000 0.896 239 L HN 0.106 nan 8.230 nan 0.000 0.432 240 N N 0.171 118.968 118.700 0.162 0.000 2.069 240 N HA -0.229 4.511 4.740 0.000 0.000 0.191 240 N C 1.854 177.412 175.510 0.079 0.000 1.031 240 N CA 2.284 55.454 53.050 0.200 0.000 0.852 240 N CB -0.212 38.321 38.487 0.077 0.000 1.018 240 N HN 0.492 nan 8.380 nan 0.000 0.423 241 I N 0.205 120.790 120.570 0.024 0.000 2.333 241 I HA -0.192 3.978 4.170 0.000 0.000 0.246 241 I C 2.368 178.440 176.117 -0.075 0.000 1.106 241 I CA 0.663 61.964 61.300 0.003 0.000 1.411 241 I CB -0.240 37.791 38.000 0.052 0.000 1.082 241 I HN 0.177 nan 8.210 nan 0.000 0.420 242 Q N 0.705 120.385 119.800 -0.200 0.000 2.124 242 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 242 Q C 2.278 178.089 176.000 -0.314 0.000 0.977 242 Q CA 2.039 57.604 55.803 -0.396 0.000 0.850 242 Q CB -0.566 27.649 28.738 -0.871 0.000 0.901 242 Q HN 0.507 nan 8.270 nan 0.000 0.429 243 C N 0.350 119.529 119.300 -0.201 0.000 2.425 243 C HA -0.119 4.341 4.460 0.000 0.000 0.277 243 C C 2.497 177.505 174.990 0.030 0.000 1.280 243 C CA 0.943 59.948 59.018 -0.021 0.000 1.744 243 C CB -0.864 26.904 27.740 0.046 0.000 1.989 243 C HN 0.608 nan 8.230 nan 0.000 0.491 244 Q N 0.260 120.073 119.800 0.022 0.000 2.079 244 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 244 Q C 2.131 178.150 176.000 0.033 0.000 0.974 244 Q CA 1.236 57.062 55.803 0.038 0.000 0.840 244 Q CB -0.212 28.543 28.738 0.029 0.000 0.898 244 Q HN 0.668 nan 8.270 nan 0.000 0.430 245 L N -0.148 121.075 121.223 -0.001 0.000 2.217 245 L HA -0.073 4.268 4.340 0.000 0.000 0.211 245 L C 1.855 178.753 176.870 0.047 0.000 1.107 245 L CA 0.574 55.416 54.840 0.004 0.000 0.783 245 L CB -0.023 42.013 42.059 -0.037 0.000 0.919 245 L HN 0.047 nan 8.230 nan 0.000 0.442 246 S N -0.853 114.887 115.700 0.067 0.000 2.575 246 S HA 0.125 4.595 4.470 0.000 0.000 0.215 246 S C 0.714 175.432 174.600 0.197 0.000 0.966 246 S CA -0.263 58.028 58.200 0.152 0.000 0.911 246 S CB 0.059 63.395 63.200 0.227 0.000 0.780 246 S HN 0.274 nan 8.310 nan 0.000 0.514 247 R N 0.527 121.124 120.500 0.161 0.000 3.525 247 R HA -0.148 4.192 4.340 0.000 0.000 0.276 247 R C -1.164 175.249 176.300 0.189 0.000 1.116 247 R CA 0.401 56.625 56.100 0.207 0.000 0.745 247 R CB -1.883 28.590 30.300 0.288 0.000 1.185 247 R HN 0.365 nan 8.270 nan 0.000 0.454 248 L N 0.680 121.946 121.223 0.072 0.000 2.317 248 L HA 0.393 4.734 4.340 0.000 0.000 0.281 248 L C 0.536 177.435 176.870 0.049 0.000 1.024 248 L CA -0.886 53.938 54.840 -0.028 0.000 0.810 248 L CB 1.714 43.728 42.059 -0.076 0.000 1.240 248 L HN -0.014 nan 8.230 nan 0.000 0.427 249 K N 1.207 121.642 120.400 0.058 0.000 2.380 249 K HA 0.019 4.340 4.320 0.000 0.000 0.267 249 K C -0.680 175.984 176.600 0.107 0.000 0.990 249 K CA 0.008 56.358 56.287 0.106 0.000 0.946 249 K CB 0.368 32.941 32.500 0.120 0.000 0.937 249 K HN 0.313 nan 8.250 nan 0.000 0.491 250 Y N 4.679 125.001 120.300 0.038 0.000 2.496 250 Y HA 0.047 4.598 4.550 0.000 0.000 0.334 250 Y C -1.868 174.037 175.900 0.008 0.000 1.080 250 Y CA -1.938 56.175 58.100 0.021 0.000 1.355 250 Y CB 0.411 38.884 38.460 0.020 0.000 1.193 250 Y HN 0.425 nan 8.280 nan 0.000 0.523 251 P HA 0.024 nan 4.420 nan 0.000 0.265 251 P C -2.398 174.829 177.300 -0.121 0.000 1.222 251 P CA -1.140 61.838 63.100 -0.202 0.000 0.767 251 P CB 1.095 32.557 31.700 -0.397 0.000 0.801 252 P HA -0.194 nan 4.420 nan 0.000 0.216 252 P C 1.383 178.775 177.300 0.155 0.000 1.150 252 P CA 1.288 64.490 63.100 0.171 0.000 0.843 252 P CB -0.550 31.257 31.700 0.179 0.000 0.787 253 F N -0.497 119.540 119.950 0.144 0.000 2.307 253 F HA 0.037 4.564 4.527 0.000 0.000 0.301 253 F C 1.568 177.468 175.800 0.166 0.000 1.076 253 F CA 0.911 58.996 58.000 0.141 0.000 1.383 253 F CB -1.357 37.744 39.000 0.168 0.000 1.055 253 F HN -0.156 nan 8.300 nan 0.000 0.526 254 A N 0.186 122.708 122.820 -0.497 0.000 2.460 254 A HA 0.250 4.570 4.320 0.000 0.000 0.258 254 A C 1.727 179.515 177.584 0.341 0.000 1.300 254 A CA -0.367 51.538 52.037 -0.221 0.000 0.913 254 A CB -0.613 18.018 19.000 -0.615 0.000 1.031 254 A HN 0.433 nan 8.150 nan 0.000 0.512 255 K N 0.016 120.619 120.400 0.338 0.000 2.400 255 K HA 0.106 4.427 4.320 0.000 0.000 0.194 255 K C -0.063 176.689 176.600 0.253 0.000 1.033 255 K CA 0.645 57.142 56.287 0.351 0.000 1.021 255 K CB 0.280 32.900 32.500 0.199 0.000 0.808 255 K HN 0.299 nan 8.250 nan 0.000 0.505 256 K N 0.213 120.747 120.400 0.225 0.000 2.375 256 K HA 0.353 4.673 4.320 0.000 0.000 0.249 256 K C -1.405 175.312 176.600 0.195 0.000 0.942 256 K CA -0.889 55.399 56.287 0.002 0.000 0.806 256 K CB 1.796 34.259 32.500 -0.061 0.000 1.227 256 K HN -0.034 nan 8.250 nan 0.000 0.430 257 W N 1.080 122.345 121.300 -0.059 0.000 2.989 257 W HA 0.497 5.158 4.660 0.000 0.000 0.344 257 W C -1.780 174.685 176.519 -0.091 0.000 1.233 257 W CA -0.983 56.310 57.345 -0.087 0.000 1.187 257 W CB 0.100 29.522 29.460 -0.063 0.000 1.443 257 W HN 0.276 nan 8.180 nan 0.000 0.573 258 I N 3.586 124.241 120.570 0.142 0.000 2.312 258 I HA 0.101 4.271 4.170 0.000 0.000 0.291 258 I C 0.242 176.501 176.117 0.237 0.000 1.031 258 I CA -0.483 60.867 61.300 0.083 0.000 1.293 258 I CB 0.425 38.440 38.000 0.025 0.000 1.403 258 I HN 0.384 nan 8.210 nan 0.000 0.484 259 N N 6.950 125.759 118.700 0.181 0.000 2.406 259 N HA 0.117 4.857 4.740 0.000 0.000 0.251 259 N C 0.598 176.157 175.510 0.082 0.000 1.069 259 N CA 0.149 53.290 53.050 0.152 0.000 0.947 259 N CB 1.059 39.614 38.487 0.112 0.000 1.111 259 N HN 0.694 nan 8.380 nan 0.000 0.497 260 I N 3.927 124.536 120.570 0.066 0.000 2.546 260 I HA -0.121 4.049 4.170 0.000 0.000 0.255 260 I C 1.929 178.128 176.117 0.136 0.000 1.163 260 I CA 0.780 62.138 61.300 0.096 0.000 1.457 260 I CB 0.211 38.261 38.000 0.083 0.000 1.092 260 I HN 0.519 nan 8.210 nan 0.000 0.434 261 R N 0.340 120.887 120.500 0.079 0.000 2.096 261 R HA -0.147 4.193 4.340 0.000 0.000 0.235 261 R C 2.333 178.731 176.300 0.164 0.000 1.127 261 R CA 1.009 57.173 56.100 0.106 0.000 0.968 261 R CB -0.261 30.071 30.300 0.052 0.000 0.861 261 R HN 0.199 nan 8.270 nan 0.000 0.440 262 K N 0.386 120.853 120.400 0.111 0.000 2.026 262 K HA -0.074 4.246 4.320 0.000 0.000 0.208 262 K C 2.098 178.776 176.600 0.130 0.000 1.048 262 K CA 1.645 57.993 56.287 0.102 0.000 0.929 262 K CB -0.022 32.509 32.500 0.052 0.000 0.713 262 K HN 0.085 nan 8.250 nan 0.000 0.439 263 S N 0.388 116.169 115.700 0.135 0.000 2.343 263 S HA -0.188 4.282 4.470 0.000 0.000 0.219 263 S C 1.817 176.547 174.600 0.217 0.000 1.033 263 S CA 1.420 59.700 58.200 0.134 0.000 1.014 263 S CB -0.691 62.571 63.200 0.104 0.000 0.915 263 S HN 0.379 nan 8.310 nan 0.000 0.435 264 Y N 2.413 122.819 120.300 0.178 0.000 2.114 264 Y HA -0.205 4.346 4.550 0.000 0.000 0.282 264 Y C 2.518 178.599 175.900 0.302 0.000 1.165 264 Y CA 1.575 59.870 58.100 0.325 0.000 1.148 264 Y CB -0.946 37.690 38.460 0.293 0.000 0.972 264 Y HN 0.268 nan 8.280 nan 0.000 0.504 265 G N -0.681 108.374 108.800 0.424 0.000 2.418 265 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 265 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 265 G C 1.366 176.355 174.900 0.148 0.000 1.158 265 G CA 1.213 46.480 45.100 0.278 0.000 0.771 265 G HN 0.517 nan 8.290 nan 0.000 0.545 266 N N -1.071 117.705 118.700 0.127 0.000 2.354 266 N HA 0.039 4.779 4.740 0.000 0.000 0.179 266 N C 1.629 177.168 175.510 0.049 0.000 1.021 266 N CA 0.475 53.570 53.050 0.075 0.000 0.887 266 N CB -0.098 38.432 38.487 0.070 0.000 0.974 266 N HN 0.317 nan 8.380 nan 0.000 0.437 267 F N -0.345 119.506 119.950 -0.166 0.000 2.317 267 F HA 0.096 4.623 4.527 0.000 0.000 0.293 267 F C 0.725 176.234 175.800 -0.485 0.000 1.085 267 F CA 0.838 58.621 58.000 -0.362 0.000 1.390 267 F CB 0.064 38.753 39.000 -0.519 0.000 1.077 267 F HN 0.003 nan 8.300 nan 0.000 0.517 268 Y N 0.715 120.826 120.300 -0.315 0.000 2.457 268 Y HA 0.264 4.815 4.550 0.001 0.000 0.263 268 Y C 0.364 176.123 175.900 -0.236 0.000 1.164 268 Y CA -0.670 57.174 58.100 -0.426 0.000 1.274 268 Y CB -0.315 37.804 38.460 -0.569 0.000 1.097 268 Y HN -0.228 nan 8.280 nan 0.000 0.523 269 K N 0.590 120.963 120.400 -0.045 0.000 3.689 269 K HA -0.134 4.186 4.320 0.000 0.000 0.276 269 K C -0.694 175.931 176.600 0.042 0.000 0.932 269 K CA 0.755 57.039 56.287 -0.004 0.000 0.758 269 K CB -2.098 30.378 32.500 -0.039 0.000 1.500 269 K HN 0.271 nan 8.250 nan 0.000 0.448 270 V N -2.091 117.881 119.914 0.096 0.000 2.769 270 V HA 0.729 4.849 4.120 0.000 0.000 0.312 270 V C -1.791 174.380 176.094 0.128 0.000 1.061 270 V CA -2.189 60.185 62.300 0.123 0.000 0.931 270 V CB 2.023 33.960 31.823 0.189 0.000 1.010 270 V HN 0.079 nan 8.190 nan 0.000 0.433 271 P HA 0.141 nan 4.420 nan 0.000 0.270 271 P C 0.588 177.958 177.300 0.116 0.000 1.227 271 P CA -0.227 62.929 63.100 0.094 0.000 0.788 271 P CB 0.880 32.623 31.700 0.072 0.000 0.926 272 R N 1.146 121.709 120.500 0.105 0.000 2.105 272 R HA -0.133 4.207 4.340 0.000 0.000 0.239 272 R C 2.141 178.507 176.300 0.110 0.000 1.135 272 R CA 2.179 58.349 56.100 0.117 0.000 0.967 272 R CB -0.604 29.761 30.300 0.109 0.000 0.861 272 R HN 0.645 nan 8.270 nan 0.000 0.442 273 S N -0.351 115.402 115.700 0.089 0.000 2.442 273 S HA -0.161 4.309 4.470 0.000 0.000 0.236 273 S C 1.630 176.272 174.600 0.071 0.000 1.007 273 S CA 0.987 59.230 58.200 0.073 0.000 0.965 273 S CB 0.000 63.234 63.200 0.056 0.000 0.773 273 S HN 0.299 nan 8.310 nan 0.000 0.504 274 Q N 1.652 121.504 119.800 0.087 0.000 2.246 274 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 274 Q C 1.223 177.270 176.000 0.079 0.000 0.883 274 Q CA 0.761 56.617 55.803 0.088 0.000 0.952 274 Q CB -0.057 28.749 28.738 0.114 0.000 1.078 274 Q HN 0.772 nan 8.270 nan 0.000 0.493 275 T N -3.671 110.920 114.554 0.061 0.000 3.092 275 T HA 0.312 4.663 4.350 0.000 0.000 0.258 275 T C 0.321 174.987 174.700 -0.056 0.000 1.031 275 T CA -0.487 61.596 62.100 -0.028 0.000 0.925 275 T CB 0.150 69.062 68.868 0.074 0.000 1.036 275 T HN -0.042 nan 8.240 nan 0.000 0.544 276 K N 1.057 121.457 120.400 0.001 0.000 2.436 276 K HA 0.166 4.486 4.320 0.000 0.000 0.275 276 K C 1.062 177.652 176.600 -0.015 0.000 0.999 276 K CA -0.466 55.838 56.287 0.028 0.000 0.980 276 K CB 0.825 33.348 32.500 0.039 0.000 0.919 276 K HN -0.018 nan 8.250 nan 0.000 0.484 277 L N 3.819 125.059 121.223 0.028 0.000 2.034 277 L HA -0.315 4.026 4.340 0.000 0.000 0.217 277 L C 1.889 178.783 176.870 0.040 0.000 1.077 277 L CA 2.179 57.041 54.840 0.037 0.000 0.769 277 L CB -0.786 41.345 42.059 0.120 0.000 0.890 277 L HN 0.830 nan 8.230 nan 0.000 0.435 278 T N -0.135 114.450 114.554 0.052 0.000 2.652 278 T HA -0.211 4.139 4.350 0.000 0.000 0.267 278 T C 1.945 176.656 174.700 0.019 0.000 1.039 278 T CA 2.172 64.304 62.100 0.053 0.000 1.153 278 T CB -0.472 68.410 68.868 0.023 0.000 0.863 278 T HN 0.395 nan 8.240 nan 0.000 0.428 279 I N 0.758 121.323 120.570 -0.008 0.000 2.226 279 I HA -0.194 3.976 4.170 0.000 0.000 0.245 279 I C 2.643 178.731 176.117 -0.047 0.000 1.100 279 I CA 1.315 62.606 61.300 -0.015 0.000 1.374 279 I CB -0.502 37.494 38.000 -0.007 0.000 1.057 279 I HN 0.229 nan 8.210 nan 0.000 0.413 280 M N 0.250 119.747 119.600 -0.172 0.000 2.065 280 M HA -0.239 4.242 4.480 0.000 0.000 0.259 280 M C 2.454 178.722 176.300 -0.053 0.000 1.069 280 M CA 2.041 57.142 55.300 -0.331 0.000 1.110 280 M CB -0.568 31.652 32.600 -0.635 0.000 1.328 280 M HN 0.237 nan 8.290 nan 0.000 0.405 281 L N -0.279 120.931 121.223 -0.022 0.000 2.046 281 L HA -0.216 4.124 4.340 0.000 0.000 0.208 281 L C 2.486 179.374 176.870 0.029 0.000 1.077 281 L CA 1.369 56.223 54.840 0.023 0.000 0.747 281 L CB -0.679 41.405 42.059 0.042 0.000 0.896 281 L HN 0.285 nan 8.230 nan 0.000 0.432 282 E N 0.539 120.755 120.200 0.027 0.000 2.085 282 E HA -0.213 4.137 4.350 0.000 0.000 0.194 282 E C 1.841 178.453 176.600 0.020 0.000 0.994 282 E CA 1.310 57.725 56.400 0.026 0.000 0.801 282 E CB 0.104 29.819 29.700 0.024 0.000 0.743 282 E HN 0.139 nan 8.360 nan 0.000 0.453 283 K N -0.160 120.255 120.400 0.026 0.000 2.487 283 K HA 0.081 4.401 4.320 0.000 0.000 0.192 283 K C 0.973 177.555 176.600 -0.031 0.000 1.027 283 K CA 0.377 56.669 56.287 0.008 0.000 1.054 283 K CB 0.323 32.846 32.500 0.039 0.000 0.824 283 K HN 0.314 nan 8.250 nan 0.000 0.510 284 L N -0.432 120.789 121.223 -0.003 0.000 2.808 284 L HA 0.226 4.566 4.340 0.000 0.000 0.246 284 L C 0.590 177.468 176.870 0.014 0.000 1.153 284 L CA -0.052 54.785 54.840 -0.005 0.000 0.956 284 L CB 0.325 42.403 42.059 0.031 0.000 1.270 284 L HN 0.234 nan 8.230 nan 0.000 0.528 285 G N 1.095 109.902 108.800 0.013 0.000 2.182 285 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 285 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 285 G C -0.102 174.810 174.900 0.020 0.000 1.042 285 G CA 0.147 45.257 45.100 0.016 0.000 0.775 285 G HN 0.286 nan 8.290 nan 0.000 0.501 286 M N -0.152 119.462 119.600 0.023 0.000 2.535 286 M HA 0.482 4.962 4.480 0.000 0.000 0.314 286 M C -0.878 175.443 176.300 0.034 0.000 1.153 286 M CA -0.776 54.538 55.300 0.023 0.000 0.924 286 M CB 1.810 34.421 32.600 0.018 0.000 1.710 286 M HN 0.103 nan 8.290 nan 0.000 0.451 287 D N 0.508 120.930 120.400 0.037 0.000 2.181 287 D HA 0.279 4.919 4.640 0.000 0.000 0.248 287 D C -1.139 175.210 176.300 0.082 0.000 1.020 287 D CA -0.333 53.706 54.000 0.066 0.000 0.891 287 D CB 0.962 41.797 40.800 0.059 0.000 1.187 287 D HN 0.380 nan 8.370 nan 0.000 0.443 288 Y N 1.180 121.483 120.300 0.006 0.000 2.712 288 Y HA -0.000 4.550 4.550 0.000 0.000 0.333 288 Y C 0.146 176.051 175.900 0.008 0.000 1.225 288 Y CA 0.698 58.802 58.100 0.006 0.000 1.499 288 Y CB 0.575 39.038 38.460 0.005 0.000 1.288 288 Y HN 0.269 nan 8.280 nan 0.000 0.575 289 D N 4.532 124.739 120.400 -0.322 0.000 2.477 289 D HA 0.442 5.082 4.640 0.000 0.000 0.239 289 D C 0.119 176.361 176.300 -0.096 0.000 1.102 289 D CA 1.126 55.040 54.000 -0.145 0.000 0.901 289 D CB 0.317 41.019 40.800 -0.163 0.000 1.026 289 D HN 0.974 nan 8.370 nan 0.000 0.515 290 G N 2.664 111.540 108.800 0.128 0.000 2.384 290 G HA2 -0.145 3.815 3.960 0.000 0.000 0.204 290 G HA3 -0.145 3.815 3.960 0.000 0.000 0.204 290 G C -0.667 174.430 174.900 0.329 0.000 1.237 290 G CA -0.999 44.209 45.100 0.180 0.000 1.060 290 G HN 0.465 nan 8.290 nan 0.000 0.514 291 R N 1.325 121.975 120.500 0.250 0.000 2.216 291 R HA 0.473 4.813 4.340 0.000 0.000 0.332 291 R C -2.324 174.039 176.300 0.106 0.000 1.056 291 R CA -1.587 54.594 56.100 0.135 0.000 0.901 291 R CB 0.654 30.997 30.300 0.072 0.000 1.039 291 R HN 0.254 nan 8.270 nan 0.000 0.456 292 P HA -0.012 nan 4.420 nan 0.000 0.265 292 P C -0.617 176.577 177.300 -0.176 0.000 1.193 292 P CA 0.277 63.032 63.100 -0.574 0.000 0.765 292 P CB 0.448 31.739 31.700 -0.682 0.000 0.823 293 N N -1.408 117.254 118.700 -0.064 0.000 2.909 293 N HA -0.174 4.567 4.740 0.000 0.000 0.242 293 N C -0.213 175.318 175.510 0.035 0.000 0.975 293 N CA 0.632 53.678 53.050 -0.006 0.000 0.921 293 N CB -1.778 36.670 38.487 -0.065 0.000 1.112 293 N HN 0.510 nan 8.380 nan 0.000 0.581 294 C N 1.327 120.672 119.300 0.075 0.000 2.383 294 C HA 0.523 4.983 4.460 0.000 0.000 0.350 294 C C 2.371 177.421 174.990 0.101 0.000 1.173 294 C CA 0.067 59.143 59.018 0.097 0.000 1.645 294 C CB -0.645 27.158 27.740 0.105 0.000 2.221 294 C HN 0.499 nan 8.230 nan 0.000 0.528 295 G N 4.833 113.682 108.800 0.081 0.000 2.606 295 G HA2 -0.317 3.644 3.960 0.000 0.000 0.221 295 G HA3 -0.317 3.644 3.960 0.000 0.000 0.221 295 G C 1.237 176.159 174.900 0.037 0.000 1.152 295 G CA 1.522 46.657 45.100 0.059 0.000 0.765 295 G HN 0.808 nan 8.290 nan 0.000 0.595 296 L N 0.761 121.992 121.223 0.013 0.000 2.017 296 L HA -0.026 4.315 4.340 0.000 0.000 0.208 296 L C 2.238 179.115 176.870 0.013 0.000 1.073 296 L CA 2.407 57.244 54.840 -0.004 0.000 0.745 296 L CB -0.548 41.489 42.059 -0.037 0.000 0.894 296 L HN 0.134 nan 8.230 nan 0.000 0.432 297 D N -0.353 120.076 120.400 0.049 0.000 2.144 297 D HA -0.180 4.460 4.640 0.000 0.000 0.199 297 D C 1.735 178.046 176.300 0.019 0.000 0.984 297 D CA 1.629 55.657 54.000 0.047 0.000 0.834 297 D CB -0.154 40.745 40.800 0.165 0.000 0.955 297 D HN 0.495 nan 8.370 nan 0.000 0.465 298 D N -0.061 120.425 120.400 0.143 0.000 2.097 298 D HA -0.077 4.563 4.640 0.000 0.000 0.195 298 D C 2.148 178.466 176.300 0.030 0.000 0.989 298 D CA 1.049 55.138 54.000 0.148 0.000 0.827 298 D CB -0.079 40.830 40.800 0.182 0.000 0.966 298 D HN -0.035 nan 8.370 nan 0.000 0.456 299 S N 0.191 115.900 115.700 0.015 0.000 2.359 299 S HA -0.173 4.297 4.470 0.000 0.000 0.224 299 S C 1.739 176.325 174.600 -0.024 0.000 1.035 299 S CA 1.025 59.221 58.200 -0.008 0.000 1.018 299 S CB -0.173 63.022 63.200 -0.009 0.000 0.876 299 S HN 0.232 nan 8.310 nan 0.000 0.448 300 K N 1.061 121.436 120.400 -0.042 0.000 2.097 300 K HA -0.010 4.310 4.320 0.000 0.000 0.206 300 K C 1.801 178.342 176.600 -0.098 0.000 1.049 300 K CA 1.025 57.275 56.287 -0.061 0.000 0.933 300 K CB -0.182 32.276 32.500 -0.071 0.000 0.717 300 K HN 0.280 nan 8.250 nan 0.000 0.442 301 N N 0.858 119.460 118.700 -0.163 0.000 2.250 301 N HA -0.029 4.712 4.740 0.000 0.000 0.181 301 N C 1.887 177.349 175.510 -0.081 0.000 1.017 301 N CA 0.833 53.762 53.050 -0.202 0.000 0.866 301 N CB 0.026 38.240 38.487 -0.455 0.000 0.985 301 N HN 0.144 nan 8.380 nan 0.000 0.429 302 I N 1.523 122.071 120.570 -0.038 0.000 2.286 302 I HA -0.228 3.943 4.170 0.000 0.000 0.248 302 I C 2.435 178.558 176.117 0.011 0.000 1.115 302 I CA 0.868 62.168 61.300 0.000 0.000 1.392 302 I CB -0.291 37.714 38.000 0.007 0.000 1.065 302 I HN 0.032 nan 8.210 nan 0.000 0.418 303 A N 0.944 123.764 122.820 -0.001 0.000 1.940 303 A HA -0.219 4.101 4.320 0.000 0.000 0.219 303 A C 2.395 179.989 177.584 0.017 0.000 1.176 303 A CA 1.595 53.640 52.037 0.012 0.000 0.631 303 A CB -0.575 18.428 19.000 0.006 0.000 0.814 303 A HN 0.343 nan 8.150 nan 0.000 0.446 304 R N -0.634 119.865 120.500 -0.001 0.000 2.115 304 R HA -0.004 4.337 4.340 0.000 0.000 0.230 304 R C 1.897 178.221 176.300 0.041 0.000 1.111 304 R CA 1.464 57.569 56.100 0.007 0.000 0.976 304 R CB -0.415 29.872 30.300 -0.021 0.000 0.870 304 R HN 0.600 nan 8.270 nan 0.000 0.445 305 I N 0.287 120.889 120.570 0.053 0.000 2.233 305 I HA -0.184 3.986 4.170 0.000 0.000 0.243 305 I C 2.559 178.753 176.117 0.128 0.000 1.093 305 I CA 1.055 62.422 61.300 0.112 0.000 1.380 305 I CB -0.399 37.669 38.000 0.113 0.000 1.067 305 I HN 0.149 nan 8.210 nan 0.000 0.413 306 A N 0.524 123.398 122.820 0.090 0.000 1.933 306 A HA -0.135 4.185 4.320 0.000 0.000 0.218 306 A C 2.446 180.067 177.584 0.062 0.000 1.175 306 A CA 1.606 53.691 52.037 0.079 0.000 0.628 306 A CB -0.874 18.165 19.000 0.065 0.000 0.814 306 A HN 0.240 nan 8.150 nan 0.000 0.444 307 V N 0.055 120.002 119.914 0.054 0.000 2.244 307 V HA -0.245 3.875 4.120 0.000 0.000 0.244 307 V C 2.670 178.792 176.094 0.046 0.000 1.042 307 V CA 2.386 64.710 62.300 0.041 0.000 1.006 307 V CB -0.772 31.071 31.823 0.033 0.000 0.641 307 V HN 0.679 nan 8.190 nan 0.000 0.446 308 R N 0.219 120.763 120.500 0.073 0.000 2.103 308 R HA -0.162 4.178 4.340 0.000 0.000 0.242 308 R C 2.135 178.508 176.300 0.122 0.000 1.142 308 R CA 2.105 58.267 56.100 0.102 0.000 0.960 308 R CB -0.628 29.750 30.300 0.131 0.000 0.858 308 R HN 0.481 nan 8.270 nan 0.000 0.439 309 M N -0.330 119.344 119.600 0.123 0.000 2.117 309 M HA -0.135 4.345 4.480 0.000 0.000 0.262 309 M C 2.112 178.323 176.300 -0.149 0.000 1.065 309 M CA 1.579 56.891 55.300 0.019 0.000 1.114 309 M CB -0.256 32.352 32.600 0.014 0.000 1.361 309 M HN 0.169 nan 8.290 nan 0.000 0.408 310 L N -0.414 120.758 121.223 -0.085 0.000 2.093 310 L HA -0.222 4.118 4.340 0.000 0.000 0.208 310 L C 2.463 179.274 176.870 -0.098 0.000 1.085 310 L CA 1.301 56.067 54.840 -0.123 0.000 0.755 310 L CB -0.575 41.444 42.059 -0.067 0.000 0.904 310 L HN 0.364 nan 8.230 nan 0.000 0.435 311 Q N -0.219 119.561 119.800 -0.033 0.000 2.124 311 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 311 Q C 1.636 177.643 176.000 0.011 0.000 0.977 311 Q CA 1.616 57.415 55.803 -0.006 0.000 0.850 311 Q CB -0.043 28.710 28.738 0.025 0.000 0.901 311 Q HN 0.406 nan 8.270 nan 0.000 0.429 312 D N -1.435 118.989 120.400 0.039 0.000 2.269 312 D HA -0.010 4.630 4.640 0.000 0.000 0.208 312 D C 0.985 177.331 176.300 0.076 0.000 0.963 312 D CA 1.279 55.355 54.000 0.126 0.000 0.864 312 D CB 0.297 41.294 40.800 0.328 0.000 0.936 312 D HN 0.440 nan 8.370 nan 0.000 0.505 313 G N -0.794 107.940 108.800 -0.109 0.000 2.205 313 G HA2 -0.223 3.737 3.960 0.000 0.000 0.180 313 G HA3 -0.223 3.737 3.960 0.000 0.000 0.180 313 G C 0.273 174.961 174.900 -0.353 0.000 1.004 313 G CA -0.098 44.911 45.100 -0.152 0.000 0.670 313 G HN 0.397 nan 8.290 nan 0.000 0.496 314 C N 2.993 121.854 119.300 -0.731 0.000 2.289 314 C HA 0.542 5.002 4.460 0.000 0.000 0.340 314 C C 0.829 175.536 174.990 -0.472 0.000 1.152 314 C CA -0.674 57.817 59.018 -0.878 0.000 1.650 314 C CB -1.000 25.739 27.740 -1.668 0.000 2.203 314 C HN 0.398 nan 8.230 nan 0.000 0.511 315 E N 5.923 125.904 120.200 -0.365 0.000 1.944 315 E HA 0.093 4.444 4.350 0.000 0.000 0.272 315 E C -0.211 176.349 176.600 -0.067 0.000 1.195 315 E CA 0.035 56.209 56.400 -0.377 0.000 0.926 315 E CB 0.431 29.803 29.700 -0.547 0.000 1.051 315 E HN 0.721 nan 8.360 nan 0.000 0.404 316 L N 3.655 124.928 121.223 0.083 0.000 2.660 316 L HA -0.024 4.316 4.340 0.000 0.000 0.272 316 L C 0.909 177.988 176.870 0.348 0.000 1.194 316 L CA 0.725 55.671 54.840 0.176 0.000 0.945 316 L CB -0.226 41.930 42.059 0.162 0.000 1.212 316 L HN 0.320 nan 8.230 nan 0.000 0.490 317 R N 4.088 124.718 120.500 0.217 0.000 2.532 317 R HA 0.481 4.821 4.340 0.000 0.000 0.295 317 R C -0.258 176.116 176.300 0.124 0.000 0.968 317 R CA -0.971 55.282 56.100 0.254 0.000 0.916 317 R CB 1.131 31.516 30.300 0.141 0.000 1.124 317 R HN 0.505 nan 8.270 nan 0.000 0.463 318 I N 4.659 125.299 120.570 0.117 0.000 2.845 318 I HA -0.177 3.993 4.170 0.000 0.000 0.290 318 I C 0.629 176.699 176.117 -0.078 0.000 1.202 318 I CA 0.572 61.850 61.300 -0.036 0.000 1.406 318 I CB 0.270 38.245 38.000 -0.042 0.000 1.383 318 I HN 0.735 nan 8.210 nan 0.000 0.549 319 N N 4.674 123.278 118.700 -0.160 0.000 2.143 319 N HA 0.160 4.900 4.740 0.000 0.000 0.222 319 N C -0.217 175.130 175.510 -0.272 0.000 1.264 319 N CA -0.229 52.727 53.050 -0.156 0.000 0.897 319 N CB 0.590 39.031 38.487 -0.078 0.000 1.092 319 N HN 0.550 nan 8.380 nan 0.000 0.516 320 E N 0.037 119.926 120.200 -0.518 0.000 2.367 320 E HA 0.447 4.798 4.350 0.000 0.000 0.273 320 E C -1.282 174.688 176.600 -1.050 0.000 0.903 320 E CA -0.838 55.102 56.400 -0.767 0.000 0.764 320 E CB 2.567 31.708 29.700 -0.930 0.000 1.252 320 E HN 0.269 nan 8.360 nan 0.000 0.446 321 K N 1.182 121.099 120.400 -0.805 0.000 2.532 321 K HA 0.513 4.834 4.320 0.000 0.000 0.265 321 K C -1.090 175.345 176.600 -0.275 0.000 0.948 321 K CA -0.926 55.021 56.287 -0.567 0.000 0.842 321 K CB 1.580 33.909 32.500 -0.285 0.000 1.392 321 K HN 0.273 nan 8.250 nan 0.000 0.436 322 M N 2.997 122.560 119.600 -0.062 0.000 2.088 322 M HA 0.216 4.696 4.480 0.000 0.000 0.346 322 M C -1.354 174.977 176.300 0.051 0.000 1.111 322 M CA -0.399 54.913 55.300 0.021 0.000 1.017 322 M CB 0.574 33.154 32.600 -0.033 0.000 1.568 322 M HN 0.761 nan 8.290 nan 0.000 0.445 323 H N 2.186 121.213 119.070 -0.072 0.000 2.840 323 H HA 0.532 5.089 4.556 0.000 0.000 0.340 323 H C 0.197 175.497 175.328 -0.047 0.000 1.004 323 H CA 0.242 56.257 56.048 -0.055 0.000 1.288 323 H CB 1.244 30.978 29.762 -0.048 0.000 1.607 323 H HN 0.872 nan 8.280 nan 0.000 0.522 324 A N 3.135 125.786 122.820 -0.282 0.000 2.847 324 A HA -0.058 4.262 4.320 0.000 0.000 0.263 324 A C 1.909 179.414 177.584 -0.132 0.000 1.391 324 A CA 1.671 53.559 52.037 -0.248 0.000 0.866 324 A CB -2.195 16.599 19.000 -0.343 0.000 1.057 324 A HN 2.187 nan 8.150 nan 0.000 0.673 325 G N -2.334 106.400 108.800 -0.110 0.000 2.184 325 G HA2 -0.069 3.892 3.960 0.000 0.000 0.264 325 G HA3 -0.069 3.892 3.960 0.000 0.000 0.264 325 G C -0.033 174.829 174.900 -0.063 0.000 0.975 325 G CA 1.395 46.434 45.100 -0.103 0.000 0.642 325 G HN 2.470 nan 8.290 nan 0.000 0.536 326 Q N -0.231 119.540 119.800 -0.049 0.000 2.316 326 Q HA 0.756 5.096 4.340 0.000 0.000 0.264 326 Q C -0.095 175.910 176.000 0.009 0.000 0.987 326 Q CA -1.288 54.505 55.803 -0.016 0.000 0.852 326 Q CB 1.866 30.590 28.738 -0.024 0.000 1.287 326 Q HN 0.641 nan 8.270 nan 0.000 0.448 327 L N 4.038 125.281 121.223 0.034 0.000 2.477 327 L HA 0.331 4.671 4.340 0.000 0.000 0.272 327 L C -1.121 175.753 176.870 0.007 0.000 1.157 327 L CA 0.906 55.775 54.840 0.049 0.000 0.889 327 L CB 0.002 42.120 42.059 0.098 0.000 1.158 327 L HN 0.870 nan 8.230 nan 0.000 0.473 328 M N 3.355 122.932 119.600 -0.038 0.000 2.644 328 M HA 0.355 4.836 4.480 0.000 0.000 0.304 328 M C -0.119 176.111 176.300 -0.116 0.000 1.215 328 M CA -0.628 54.642 55.300 -0.051 0.000 0.871 328 M CB 2.115 34.703 32.600 -0.020 0.000 1.740 328 M HN 0.547 nan 8.290 nan 0.000 0.464 329 S N 0.956 116.602 115.700 -0.090 0.000 2.537 329 S HA 0.503 4.974 4.470 0.000 0.000 0.275 329 S C -0.700 173.827 174.600 -0.121 0.000 1.272 329 S CA -0.661 57.471 58.200 -0.113 0.000 1.050 329 S CB 0.672 63.833 63.200 -0.065 0.000 0.961 329 S HN 0.445 nan 8.310 nan 0.000 0.496 330 V N 4.737 124.560 119.914 -0.153 0.000 2.432 330 V HA 0.297 4.417 4.120 0.000 0.000 0.275 330 V C 0.740 176.786 176.094 -0.080 0.000 1.043 330 V CA -0.519 61.706 62.300 -0.125 0.000 0.925 330 V CB 1.257 32.989 31.823 -0.152 0.000 0.985 330 V HN 0.950 nan 8.190 nan 0.000 0.466 331 S N 3.524 119.188 115.700 -0.060 0.000 2.552 331 S HA 0.018 4.488 4.470 0.000 0.000 0.289 331 S C 1.452 176.033 174.600 -0.032 0.000 1.304 331 S CA 0.078 58.254 58.200 -0.040 0.000 1.063 331 S CB 0.715 63.895 63.200 -0.034 0.000 0.848 331 S HN 1.043 nan 8.310 nan 0.000 0.499 332 S N 3.306 118.993 115.700 -0.022 0.000 2.562 332 S HA 0.004 4.475 4.470 0.000 0.000 0.221 332 S C 1.628 176.220 174.600 -0.013 0.000 0.975 332 S CA 0.469 58.662 58.200 -0.012 0.000 0.918 332 S CB -0.099 63.097 63.200 -0.006 0.000 0.772 332 S HN 0.603 nan 8.310 nan 0.000 0.531 333 S N 1.582 117.273 115.700 -0.016 0.000 2.453 333 S HA 0.224 4.694 4.470 0.000 0.000 0.231 333 S C 0.688 175.277 174.600 -0.018 0.000 1.005 333 S CA 0.206 58.396 58.200 -0.016 0.000 0.949 333 S CB -0.453 62.737 63.200 -0.016 0.000 0.774 333 S HN 0.476 nan 8.310 nan 0.000 0.510 334 L N 2.590 123.801 121.223 -0.021 0.000 2.426 334 L HA 0.228 4.569 4.340 0.000 0.000 0.271 334 L C -2.243 174.615 176.870 -0.020 0.000 1.169 334 L CA -1.883 52.944 54.840 -0.023 0.000 0.836 334 L CB -0.241 41.800 42.059 -0.029 0.000 1.112 334 L HN -0.013 nan 8.230 nan 0.000 0.465 335 P HA 0.095 nan 4.420 nan 0.000 0.270 335 P C -0.688 176.591 177.300 -0.036 0.000 1.223 335 P CA -0.393 62.690 63.100 -0.029 0.000 0.785 335 P CB 0.354 32.037 31.700 -0.027 0.000 0.923 336 I N 0.893 121.423 120.570 -0.067 0.000 2.664 336 I HA 0.044 4.215 4.170 0.000 0.000 0.284 336 I C 0.975 177.028 176.117 -0.107 0.000 1.154 336 I CA 0.876 62.093 61.300 -0.138 0.000 1.402 336 I CB -0.770 37.063 38.000 -0.278 0.000 1.395 336 I HN 0.323 nan 8.210 nan 0.000 0.545 337 E N 4.318 124.505 120.200 -0.022 0.000 2.238 337 E HA 0.644 4.995 4.350 0.000 0.000 0.267 337 E C -0.060 176.609 176.600 0.115 0.000 0.887 337 E CA -0.899 55.515 56.400 0.023 0.000 0.769 337 E CB 1.495 31.207 29.700 0.019 0.000 1.187 337 E HN 0.706 nan 8.360 nan 0.000 0.416 338 G N 1.922 110.774 108.800 0.087 0.000 2.483 338 G HA2 0.167 4.128 3.960 0.000 0.000 0.248 338 G HA3 0.167 4.128 3.960 0.000 0.000 0.248 338 G C -0.244 174.669 174.900 0.022 0.000 1.248 338 G CA -0.309 44.855 45.100 0.107 0.000 0.838 338 G HN 0.479 nan 8.290 nan 0.000 0.566 339 T N 3.993 118.459 114.554 -0.147 0.000 2.870 339 T HA 0.294 4.645 4.350 0.000 0.000 0.300 339 T C -1.978 172.721 174.700 -0.003 0.000 0.989 339 T CA -0.455 61.512 62.100 -0.222 0.000 1.139 339 T CB 1.207 69.647 68.868 -0.712 0.000 0.920 339 T HN 0.279 nan 8.240 nan 0.000 0.537 340 P HA 0.109 nan 4.420 nan 0.000 0.267 340 P C -2.391 175.085 177.300 0.293 0.000 1.201 340 P CA -1.201 62.018 63.100 0.199 0.000 0.775 340 P CB -0.431 31.387 31.700 0.197 0.000 0.854 341 P HA 0.071 nan 4.420 nan 0.000 0.264 341 P C -2.370 174.932 177.300 0.003 0.000 1.193 341 P CA -1.081 62.076 63.100 0.096 0.000 0.763 341 P CB -0.730 30.988 31.700 0.030 0.000 0.810 342 P HA 0.119 nan 4.420 nan 0.000 0.271 342 P C -0.442 176.727 177.300 -0.219 0.000 1.216 342 P CA 0.329 63.108 63.100 -0.535 0.000 0.776 342 P CB 0.745 31.778 31.700 -1.111 0.000 0.881 343 Q N 1.533 121.320 119.800 -0.021 0.000 2.389 343 Q HA 0.380 4.720 4.340 0.000 0.000 0.277 343 Q C -0.199 175.819 176.000 0.029 0.000 1.082 343 Q CA -0.967 54.833 55.803 -0.005 0.000 0.810 343 Q CB 2.120 30.879 28.738 0.035 0.000 1.374 343 Q HN 0.462 nan 8.270 nan 0.000 0.422 344 M N 4.114 123.672 119.600 -0.070 0.000 2.307 344 M HA 0.150 4.630 4.480 0.000 0.000 0.346 344 M C -2.028 174.167 176.300 -0.175 0.000 1.552 344 M CA -1.161 54.074 55.300 -0.109 0.000 1.116 344 M CB -0.140 32.366 32.600 -0.157 0.000 1.889 344 M HN 0.207 nan 8.290 nan 0.000 0.460 345 P HA 0.101 nan 4.420 nan 0.000 0.269 345 P C -0.794 176.378 177.300 -0.214 0.000 1.209 345 P CA 0.157 63.190 63.100 -0.111 0.000 0.776 345 P CB 0.393 32.062 31.700 -0.053 0.000 0.876 346 H N 0.416 119.472 119.070 -0.023 0.000 2.607 346 H HA 0.227 4.783 4.556 0.000 0.000 0.367 346 H C 0.128 175.434 175.328 -0.037 0.000 1.181 346 H CA -0.049 55.996 56.048 -0.004 0.000 1.402 346 H CB 0.047 29.856 29.762 0.078 0.000 1.474 346 H HN 0.288 nan 8.280 nan 0.000 0.596 347 F N 1.662 121.734 119.950 0.203 0.000 2.578 347 F HA 0.019 4.546 4.527 0.000 0.000 0.381 347 F C 1.466 177.335 175.800 0.116 0.000 1.069 347 F CA 0.349 58.428 58.000 0.131 0.000 1.231 347 F CB 0.216 39.278 39.000 0.103 0.000 1.086 347 F HN 0.369 nan 8.300 nan 0.000 0.564 348 R N 0.000 120.651 120.500 0.252 0.000 2.786 348 R HA 0.000 4.340 4.340 0.000 0.000 0.208 348 R CA 0.000 56.205 56.100 0.174 0.000 0.921 348 R CB 0.000 30.382 30.300 0.136 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535