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 3bty_1_A DATA FIRST_RESID 56 DATA SEQUENCE SWRHIRAEGL DSSYTVLFGK AEADEIFQEL EKEVEYFTGA LARVQVFGKW DATA SEQUENCE HSVPRKQATY GDAGLTYTFS GLTLSPKPWI PVLERIRDHV SGVTGQTFNF DATA SEQUENCE VLINRYKDGS DHICEHRDDE RELAPGSPIA SVSFGASRDF VFRHKDSRXX DATA SEQUENCE XPSRRVAVVR LPLAHGSLLM MNHPTNTHWY HSLPVRKKVL APRVNLTFRK DATA SEQUENCE ILL 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.435 174.600 -0.275 0.000 1.055 56 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 56 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 57 W N 3.777 124.973 121.300 -0.174 0.000 2.469 57 W HA 0.600 5.252 4.660 -0.013 0.000 0.320 57 W C 0.565 176.896 176.519 -0.312 0.000 1.086 57 W CA -0.782 56.393 57.345 -0.283 0.000 1.211 57 W CB 0.887 30.085 29.460 -0.437 0.000 1.298 57 W HN 0.570 nan 8.180 nan 0.000 0.525 58 R N 2.824 123.350 120.500 0.043 0.000 2.202 58 R HA 0.243 4.576 4.340 -0.013 0.000 0.334 58 R C -0.865 175.440 176.300 0.008 0.000 1.036 58 R CA -0.558 55.569 56.100 0.046 0.000 0.878 58 R CB 0.174 30.560 30.300 0.144 0.000 1.067 58 R HN 0.627 nan 8.270 nan 0.000 0.457 59 H N 4.281 123.428 119.070 0.128 0.000 2.668 59 H HA 0.197 4.745 4.556 -0.013 0.000 0.303 59 H C -0.089 175.248 175.328 0.016 0.000 1.074 59 H CA -0.489 55.596 56.048 0.060 0.000 1.406 59 H CB 1.030 30.801 29.762 0.016 0.000 1.442 59 H HN 0.315 nan 8.280 nan 0.000 0.482 60 I N 4.582 125.213 120.570 0.101 0.000 2.291 60 I HA 0.286 4.448 4.170 -0.013 0.000 0.290 60 I C 0.120 176.161 176.117 -0.127 0.000 1.050 60 I CA -0.095 61.193 61.300 -0.022 0.000 1.245 60 I CB 0.227 38.201 38.000 -0.043 0.000 1.405 60 I HN 0.563 nan 8.210 nan 0.000 0.478 61 R N 4.215 124.645 120.500 -0.116 0.000 2.502 61 R HA 0.822 5.154 4.340 -0.013 0.000 0.300 61 R C -0.665 175.548 176.300 -0.145 0.000 0.984 61 R CA -0.347 55.664 56.100 -0.149 0.000 0.882 61 R CB 2.609 32.857 30.300 -0.087 0.000 1.180 61 R HN 0.792 nan 8.270 nan 0.000 0.444 62 A N 1.667 124.369 122.820 -0.197 0.000 2.507 62 A HA 0.386 4.698 4.320 -0.013 0.000 0.284 62 A C -1.079 176.538 177.584 0.054 0.000 1.281 62 A CA -0.738 51.269 52.037 -0.050 0.000 0.744 62 A CB 0.993 19.984 19.000 -0.015 0.000 1.332 62 A HN 0.685 nan 8.150 nan 0.000 0.454 63 E N 0.051 120.377 120.200 0.210 0.000 2.271 63 E HA 0.355 4.697 4.350 -0.013 0.000 0.255 63 E C 0.972 177.799 176.600 0.379 0.000 1.177 63 E CA 1.057 57.570 56.400 0.188 0.000 0.946 63 E CB -0.455 29.298 29.700 0.088 0.000 1.009 63 E HN 1.687 nan 8.360 nan 0.000 0.451 64 G N 4.095 112.987 108.800 0.154 0.000 2.136 64 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.242 64 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.242 64 G C -0.089 174.903 174.900 0.153 0.000 0.989 64 G CA 0.026 45.208 45.100 0.136 0.000 0.682 64 G HN 0.535 nan 8.290 nan 0.000 0.522 65 L N 1.111 122.246 121.223 -0.146 0.000 2.316 65 L HA 0.575 4.907 4.340 -0.013 0.000 0.280 65 L C -1.329 175.317 176.870 -0.374 0.000 1.006 65 L CA -0.708 53.772 54.840 -0.599 0.000 0.836 65 L CB 1.535 42.867 42.059 -1.212 0.000 1.221 65 L HN 0.092 nan 8.230 nan 0.000 0.418 66 D N 3.057 123.278 120.400 -0.298 0.000 2.440 66 D HA 0.443 5.075 4.640 -0.013 0.000 0.252 66 D C -1.258 174.943 176.300 -0.166 0.000 1.180 66 D CA 0.112 54.000 54.000 -0.187 0.000 0.894 66 D CB 1.580 42.314 40.800 -0.109 0.000 1.111 66 D HN 0.337 nan 8.370 nan 0.000 0.544 67 S N 0.922 116.534 115.700 -0.147 0.000 2.595 67 S HA 0.752 5.214 4.470 -0.013 0.000 0.281 67 S C -1.086 173.554 174.600 0.068 0.000 1.117 67 S CA -0.635 57.536 58.200 -0.049 0.000 0.873 67 S CB 1.908 65.054 63.200 -0.091 0.000 1.108 67 S HN 0.253 nan 8.310 nan 0.000 0.477 68 S N 1.308 117.085 115.700 0.128 0.000 2.547 68 S HA 0.594 5.056 4.470 -0.013 0.000 0.281 68 S C -1.920 172.915 174.600 0.392 0.000 1.118 68 S CA -0.552 57.774 58.200 0.211 0.000 0.947 68 S CB 1.314 64.516 63.200 0.004 0.000 1.053 68 S HN 0.628 nan 8.310 nan 0.000 0.482 69 Y N 1.694 122.139 120.300 0.241 0.000 2.361 69 Y HA 0.683 5.226 4.550 -0.012 0.000 0.337 69 Y C -0.233 175.644 175.900 -0.038 0.000 0.965 69 Y CA -0.062 58.100 58.100 0.104 0.000 1.091 69 Y CB 1.821 40.296 38.460 0.024 0.000 1.182 69 Y HN 0.652 nan 8.280 nan 0.000 0.450 70 T N 4.604 118.644 114.554 -0.857 0.000 2.843 70 T HA 0.577 4.919 4.350 -0.013 0.000 0.302 70 T C -1.881 172.245 174.700 -0.957 0.000 1.232 70 T CA -0.556 60.974 62.100 -0.951 0.000 1.009 70 T CB 1.082 69.143 68.868 -1.344 0.000 1.254 70 T HN 0.384 nan 8.240 nan 0.000 0.504 71 V N 5.000 124.510 119.914 -0.672 0.000 2.383 71 V HA 0.384 4.496 4.120 -0.013 0.000 0.275 71 V C 0.993 176.790 176.094 -0.495 0.000 1.036 71 V CA -0.243 61.757 62.300 -0.500 0.000 0.889 71 V CB 1.159 32.802 31.823 -0.299 0.000 0.985 71 V HN 0.822 nan 8.190 nan 0.000 0.459 72 L N 3.908 124.796 121.223 -0.558 0.000 2.221 72 L HA 0.300 4.632 4.340 -0.013 0.000 0.202 72 L C -0.071 176.322 176.870 -0.795 0.000 1.074 72 L CA 1.130 55.511 54.840 -0.765 0.000 0.795 72 L CB 0.086 41.457 42.059 -1.148 0.000 0.960 72 L HN 0.435 nan 8.230 nan 0.000 0.458 73 F N -0.628 119.243 119.950 -0.133 0.000 2.551 73 F HA 0.585 5.104 4.527 -0.013 0.000 0.316 73 F C 0.811 176.546 175.800 -0.108 0.000 1.089 73 F CA -1.219 56.716 58.000 -0.109 0.000 0.915 73 F CB 0.844 39.803 39.000 -0.068 0.000 1.186 73 F HN -0.217 nan 8.300 nan 0.000 0.456 74 G N 1.239 110.102 108.800 0.105 0.000 2.653 74 G HA2 0.150 4.102 3.960 -0.013 0.000 0.265 74 G HA3 0.150 4.102 3.960 -0.013 0.000 0.265 74 G C 0.835 175.777 174.900 0.070 0.000 1.237 74 G CA -0.457 44.675 45.100 0.055 0.000 0.946 74 G HN 0.761 nan 8.290 nan 0.000 0.522 75 K N -0.373 120.074 120.400 0.079 0.000 2.032 75 K HA -0.147 4.166 4.320 -0.013 0.000 0.209 75 K C 2.739 179.416 176.600 0.128 0.000 1.048 75 K CA 1.638 58.007 56.287 0.137 0.000 0.927 75 K CB -0.386 32.190 32.500 0.127 0.000 0.712 75 K HN 0.443 nan 8.250 nan 0.000 0.441 76 A N 1.186 124.054 122.820 0.079 0.000 1.883 76 A HA -0.234 4.078 4.320 -0.013 0.000 0.217 76 A C 2.020 179.625 177.584 0.034 0.000 1.186 76 A CA 1.941 54.012 52.037 0.057 0.000 0.624 76 A CB -0.589 18.432 19.000 0.034 0.000 0.822 76 A HN 0.582 nan 8.150 nan 0.000 0.444 77 E N -0.430 119.777 120.200 0.012 0.000 2.107 77 E HA -0.047 4.295 4.350 -0.013 0.000 0.191 77 E C 2.096 178.623 176.600 -0.121 0.000 0.982 77 E CA 0.844 57.204 56.400 -0.067 0.000 0.809 77 E CB -0.213 29.449 29.700 -0.063 0.000 0.756 77 E HN 0.538 nan 8.360 nan 0.000 0.459 78 A N 1.161 123.961 122.820 -0.032 0.000 1.930 78 A HA -0.177 4.135 4.320 -0.013 0.000 0.217 78 A C 1.750 179.419 177.584 0.141 0.000 1.175 78 A CA 1.619 53.631 52.037 -0.042 0.000 0.627 78 A CB -0.390 18.366 19.000 -0.406 0.000 0.815 78 A HN 0.235 nan 8.150 nan 0.000 0.443 79 D N -0.353 120.232 120.400 0.308 0.000 2.104 79 D HA -0.190 4.442 4.640 -0.013 0.000 0.194 79 D C 1.927 178.341 176.300 0.191 0.000 0.994 79 D CA 1.574 55.784 54.000 0.350 0.000 0.830 79 D CB -0.413 40.524 40.800 0.228 0.000 0.959 79 D HN 0.738 nan 8.370 nan 0.000 0.452 80 E N 0.481 120.713 120.200 0.053 0.000 2.085 80 E HA -0.177 4.166 4.350 -0.013 0.000 0.194 80 E C 2.289 178.818 176.600 -0.118 0.000 0.994 80 E CA 0.812 57.192 56.400 -0.034 0.000 0.801 80 E CB -0.180 29.480 29.700 -0.067 0.000 0.743 80 E HN 0.264 nan 8.360 nan 0.000 0.453 81 I N 0.347 120.782 120.570 -0.226 0.000 2.202 81 I HA -0.216 3.946 4.170 -0.013 0.000 0.242 81 I C 2.395 178.267 176.117 -0.409 0.000 1.091 81 I CA 0.938 61.978 61.300 -0.434 0.000 1.368 81 I CB -0.379 37.152 38.000 -0.782 0.000 1.058 81 I HN 0.164 nan 8.210 nan 0.000 0.410 82 F N 1.867 121.581 119.950 -0.394 0.000 2.095 82 F HA -0.306 4.213 4.527 -0.013 0.000 0.298 82 F C 2.590 178.335 175.800 -0.092 0.000 1.104 82 F CA 1.891 59.794 58.000 -0.162 0.000 1.232 82 F CB -0.507 38.590 39.000 0.162 0.000 0.987 82 F HN 0.047 nan 8.300 nan 0.000 0.475 83 Q N -0.252 119.483 119.800 -0.109 0.000 2.135 83 Q HA -0.256 4.076 4.340 -0.013 0.000 0.204 83 Q C 2.286 178.155 176.000 -0.218 0.000 0.981 83 Q CA 1.975 57.668 55.803 -0.183 0.000 0.856 83 Q CB -0.331 28.384 28.738 -0.038 0.000 0.902 83 Q HN 0.607 nan 8.270 nan 0.000 0.425 84 E N 0.337 120.416 120.200 -0.203 0.000 2.072 84 E HA -0.153 4.189 4.350 -0.013 0.000 0.190 84 E C 1.901 178.371 176.600 -0.218 0.000 0.982 84 E CA 0.494 56.780 56.400 -0.190 0.000 0.803 84 E CB 0.070 29.662 29.700 -0.181 0.000 0.755 84 E HN 0.298 nan 8.360 nan 0.000 0.453 85 L N 1.072 122.132 121.223 -0.271 0.000 2.046 85 L HA -0.200 4.132 4.340 -0.013 0.000 0.208 85 L C 2.527 179.264 176.870 -0.221 0.000 1.077 85 L CA 1.035 55.727 54.840 -0.246 0.000 0.747 85 L CB -0.375 41.549 42.059 -0.225 0.000 0.896 85 L HN 0.106 nan 8.230 nan 0.000 0.432 86 E N 0.240 120.243 120.200 -0.327 0.000 2.118 86 E HA -0.259 4.083 4.350 -0.013 0.000 0.195 86 E C 2.122 178.635 176.600 -0.146 0.000 0.992 86 E CA 1.217 57.458 56.400 -0.265 0.000 0.804 86 E CB -0.095 29.352 29.700 -0.421 0.000 0.741 86 E HN 0.423 nan 8.360 nan 0.000 0.458 87 K N 0.231 120.539 120.400 -0.153 0.000 2.103 87 K HA -0.103 4.209 4.320 -0.013 0.000 0.204 87 K C 1.773 178.318 176.600 -0.092 0.000 1.052 87 K CA 0.916 57.140 56.287 -0.104 0.000 0.945 87 K CB 0.338 32.778 32.500 -0.101 0.000 0.722 87 K HN -0.072 nan 8.250 nan 0.000 0.443 88 E N 0.058 120.187 120.200 -0.119 0.000 2.244 88 E HA 0.031 4.373 4.350 -0.013 0.000 0.196 88 E C 0.227 176.747 176.600 -0.134 0.000 0.939 88 E CA 0.141 56.470 56.400 -0.118 0.000 0.884 88 E CB 0.255 29.872 29.700 -0.139 0.000 0.850 88 E HN -0.027 nan 8.360 nan 0.000 0.481 89 V N 3.383 123.183 119.914 -0.189 0.000 2.529 89 V HA -0.033 4.079 4.120 -0.013 0.000 0.292 89 V C 0.338 176.265 176.094 -0.278 0.000 1.028 89 V CA 0.448 62.577 62.300 -0.286 0.000 1.074 89 V CB 0.328 31.881 31.823 -0.449 0.000 0.958 89 V HN 0.056 nan 8.190 nan 0.000 0.481 90 E N 4.401 124.458 120.200 -0.238 0.000 2.133 90 E HA 0.427 4.769 4.350 -0.013 0.000 0.274 90 E C -1.424 174.901 176.600 -0.459 0.000 0.930 90 E CA -0.443 55.809 56.400 -0.247 0.000 0.770 90 E CB 1.282 30.870 29.700 -0.187 0.000 1.104 90 E HN 0.611 nan 8.360 nan 0.000 0.403 91 Y N 1.328 121.525 120.300 -0.172 0.000 2.376 91 Y HA 0.282 4.825 4.550 -0.013 0.000 0.325 91 Y C 0.258 176.030 175.900 -0.214 0.000 1.199 91 Y CA -0.859 57.118 58.100 -0.205 0.000 1.206 91 Y CB 0.692 39.109 38.460 -0.070 0.000 1.229 91 Y HN 0.433 nan 8.280 nan 0.000 0.480 92 F N 0.786 120.819 119.950 0.137 0.000 2.459 92 F HA 0.322 4.841 4.527 -0.013 0.000 0.346 92 F C 0.815 176.652 175.800 0.063 0.000 1.128 92 F CA -0.396 57.640 58.000 0.060 0.000 1.268 92 F CB 0.562 39.586 39.000 0.039 0.000 1.161 92 F HN 0.428 nan 8.300 nan 0.000 0.583 93 T N -1.154 113.550 114.554 0.250 0.000 2.907 93 T HA 0.736 5.079 4.350 -0.013 0.000 0.290 93 T C 0.422 175.178 174.700 0.094 0.000 1.066 93 T CA -0.419 61.762 62.100 0.135 0.000 1.012 93 T CB 1.366 70.287 68.868 0.088 0.000 1.184 93 T HN 1.150 nan 8.240 nan 0.000 0.522 94 G N 1.338 110.171 108.800 0.055 0.000 2.634 94 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.318 94 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.318 94 G C 1.349 176.248 174.900 -0.002 0.000 1.207 94 G CA 1.306 46.418 45.100 0.020 0.000 0.987 94 G HN 1.853 nan 8.290 nan 0.000 0.547 95 A N -0.550 122.251 122.820 -0.032 0.000 2.015 95 A HA 0.365 4.677 4.320 -0.013 0.000 0.219 95 A C 2.362 179.895 177.584 -0.084 0.000 1.163 95 A CA 1.975 53.967 52.037 -0.076 0.000 0.646 95 A CB -0.273 18.668 19.000 -0.098 0.000 0.806 95 A HN 0.908 nan 8.150 nan 0.000 0.448 96 L N -1.268 119.910 121.223 -0.076 0.000 2.629 96 L HA 0.227 4.559 4.340 -0.013 0.000 0.230 96 L C 1.491 178.300 176.870 -0.102 0.000 1.151 96 L CA 0.400 55.134 54.840 -0.177 0.000 0.924 96 L CB 0.183 42.062 42.059 -0.300 0.000 1.137 96 L HN 0.366 nan 8.230 nan 0.000 0.457 97 A N -0.096 122.724 122.820 -0.001 0.000 2.609 97 A HA 0.369 4.681 4.320 -0.013 0.000 0.286 97 A C 0.441 178.060 177.584 0.059 0.000 1.138 97 A CA -0.353 51.717 52.037 0.054 0.000 0.960 97 A CB 0.208 19.265 19.000 0.095 0.000 1.208 97 A HN 0.200 nan 8.150 nan 0.000 0.541 98 R N -0.035 120.498 120.500 0.055 0.000 2.599 98 R HA 0.586 4.918 4.340 -0.013 0.000 0.295 98 R C -0.791 175.637 176.300 0.214 0.000 0.963 98 R CA -0.509 55.681 56.100 0.150 0.000 0.883 98 R CB 2.435 32.831 30.300 0.159 0.000 1.171 98 R HN 0.230 nan 8.270 nan 0.000 0.450 99 V N -0.754 119.284 119.914 0.207 0.000 2.960 99 V HA 0.498 4.610 4.120 -0.013 0.000 0.315 99 V C -0.691 175.326 176.094 -0.128 0.000 1.087 99 V CA -1.033 61.298 62.300 0.051 0.000 0.982 99 V CB 1.956 33.777 31.823 -0.002 0.000 1.039 99 V HN 0.752 nan 8.190 nan 0.000 0.437 100 Q N 1.450 120.891 119.800 -0.599 0.000 2.348 100 Q HA 0.714 5.047 4.340 -0.013 0.000 0.265 100 Q C -1.814 173.941 176.000 -0.408 0.000 0.998 100 Q CA -0.489 54.734 55.803 -0.967 0.000 0.831 100 Q CB 1.900 29.537 28.738 -1.834 0.000 1.251 100 Q HN 0.827 nan 8.270 nan 0.000 0.456 101 V N 4.842 124.661 119.914 -0.158 0.000 2.623 101 V HA 0.354 4.467 4.120 -0.013 0.000 0.304 101 V C -0.415 175.779 176.094 0.166 0.000 1.054 101 V CA -0.699 61.617 62.300 0.027 0.000 0.882 101 V CB 1.263 33.181 31.823 0.157 0.000 1.002 101 V HN 0.962 nan 8.190 nan 0.000 0.424 102 F N 3.725 123.645 119.950 -0.051 0.000 3.067 102 F HA -0.197 4.325 4.527 -0.008 0.000 0.279 102 F C 1.643 177.415 175.800 -0.046 0.000 0.945 102 F CA 1.627 59.608 58.000 -0.031 0.000 0.948 102 F CB -1.038 37.965 39.000 0.004 0.000 0.898 102 F HN 1.112 nan 8.300 nan 0.000 0.746 103 G N -0.887 107.890 108.800 -0.038 0.000 2.184 103 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.264 103 G HA3 -0.324 3.628 3.960 -0.013 0.000 0.264 103 G C 0.286 175.139 174.900 -0.079 0.000 0.975 103 G CA 0.384 45.447 45.100 -0.062 0.000 0.642 103 G HN 0.345 nan 8.290 nan 0.000 0.536 104 K N -0.487 119.855 120.400 -0.096 0.000 2.221 104 K HA 0.475 4.787 4.320 -0.013 0.000 0.258 104 K C -0.668 175.694 176.600 -0.396 0.000 0.944 104 K CA -0.829 55.353 56.287 -0.175 0.000 0.823 104 K CB 1.392 33.808 32.500 -0.140 0.000 1.113 104 K HN 0.178 nan 8.250 nan 0.000 0.431 105 W N 2.542 123.665 121.300 -0.294 0.000 2.315 105 W HA 0.234 4.888 4.660 -0.010 0.000 0.316 105 W C 0.701 176.960 176.519 -0.433 0.000 1.211 105 W CA -0.017 57.180 57.345 -0.246 0.000 1.201 105 W CB 0.714 30.093 29.460 -0.134 0.000 1.184 105 W HN 0.331 nan 8.180 nan 0.000 0.544 106 H N 1.066 120.266 119.070 0.216 0.000 2.851 106 H HA 0.303 4.850 4.556 -0.014 0.000 0.372 106 H C -0.597 174.806 175.328 0.125 0.000 1.158 106 H CA -0.949 55.180 56.048 0.135 0.000 1.159 106 H CB 1.979 31.790 29.762 0.082 0.000 1.757 106 H HN 0.154 nan 8.280 nan 0.000 0.546 107 S N 1.685 117.513 115.700 0.215 0.000 2.548 107 S HA 0.133 4.595 4.470 -0.013 0.000 0.277 107 S C 0.812 175.486 174.600 0.123 0.000 1.315 107 S CA -0.806 57.479 58.200 0.141 0.000 1.050 107 S CB 0.642 63.902 63.200 0.100 0.000 0.918 107 S HN 0.442 nan 8.310 nan 0.000 0.497 108 V N 1.929 121.896 119.914 0.090 0.000 2.637 108 V HA 0.322 4.435 4.120 -0.013 0.000 0.296 108 V C -2.107 173.990 176.094 0.006 0.000 1.046 108 V CA -1.601 60.728 62.300 0.049 0.000 1.066 108 V CB -0.051 31.812 31.823 0.066 0.000 0.968 108 V HN 0.685 nan 8.190 nan 0.000 0.483 109 P HA 0.309 nan 4.420 nan 0.000 0.218 109 P C -0.254 177.016 177.300 -0.050 0.000 1.793 109 P CA -0.042 63.021 63.100 -0.063 0.000 0.941 109 P CB -0.439 31.141 31.700 -0.200 0.000 1.919 110 R N -1.263 119.202 120.500 -0.059 0.000 3.000 110 R HA 0.412 4.745 4.340 -0.013 0.000 0.280 110 R C -1.579 174.633 176.300 -0.147 0.000 0.950 110 R CA -1.094 54.915 56.100 -0.151 0.000 0.822 110 R CB 0.374 30.483 30.300 -0.319 0.000 1.445 110 R HN -0.203 nan 8.270 nan 0.000 0.492 111 K N 0.629 120.874 120.400 -0.258 0.000 2.203 111 K HA 0.395 4.707 4.320 -0.013 0.000 0.251 111 K C -1.002 175.575 176.600 -0.039 0.000 0.944 111 K CA -0.769 55.392 56.287 -0.210 0.000 0.829 111 K CB 2.258 34.422 32.500 -0.559 0.000 1.125 111 K HN 0.407 nan 8.250 nan 0.000 0.430 112 Q N 0.693 120.647 119.800 0.256 0.000 2.375 112 Q HA 0.699 5.031 4.340 -0.013 0.000 0.271 112 Q C -1.460 174.837 176.000 0.495 0.000 1.074 112 Q CA -1.028 55.018 55.803 0.405 0.000 0.808 112 Q CB 2.462 31.431 28.738 0.385 0.000 1.327 112 Q HN 0.665 nan 8.270 nan 0.000 0.441 113 A N 1.009 124.016 122.820 0.311 0.000 2.515 113 A HA 0.857 5.170 4.320 -0.013 0.000 0.298 113 A C -0.885 176.726 177.584 0.045 0.000 1.059 113 A CA -0.677 51.305 52.037 -0.091 0.000 0.698 113 A CB 1.787 20.540 19.000 -0.412 0.000 1.289 113 A HN 0.648 nan 8.150 nan 0.000 0.404 114 T N -0.867 113.628 114.554 -0.099 0.000 2.861 114 T HA 0.761 5.103 4.350 -0.013 0.000 0.287 114 T C -1.046 173.299 174.700 -0.592 0.000 1.003 114 T CA -0.414 61.575 62.100 -0.186 0.000 0.977 114 T CB 0.826 69.743 68.868 0.083 0.000 0.996 114 T HN 0.483 nan 8.240 nan 0.000 0.448 115 Y N 0.453 120.290 120.300 -0.772 0.000 2.545 115 Y HA 0.788 5.330 4.550 -0.013 0.000 0.348 115 Y C 0.724 175.820 175.900 -1.340 0.000 1.002 115 Y CA -0.495 57.071 58.100 -0.890 0.000 1.039 115 Y CB 2.940 40.928 38.460 -0.787 0.000 1.271 115 Y HN 1.327 nan 8.280 nan 0.000 0.467 116 G N 0.710 108.801 108.800 -1.182 0.000 2.324 116 G HA2 0.162 4.115 3.960 -0.013 0.000 0.293 116 G HA3 0.162 4.115 3.960 -0.013 0.000 0.293 116 G C -2.137 172.592 174.900 -0.285 0.000 1.297 116 G CA -1.185 43.354 45.100 -0.935 0.000 0.853 116 G HN 0.356 nan 8.290 nan 0.000 0.535 117 D N 0.790 121.350 120.400 0.267 0.000 2.443 117 D HA 0.487 5.119 4.640 -0.013 0.000 0.239 117 D C 1.018 177.427 176.300 0.181 0.000 1.136 117 D CA 1.018 55.204 54.000 0.309 0.000 0.879 117 D CB 1.260 42.267 40.800 0.345 0.000 1.195 117 D HN 0.774 nan 8.370 nan 0.000 0.443 118 A N 0.994 123.901 122.820 0.145 0.000 2.462 118 A HA 0.506 4.818 4.320 -0.013 0.000 0.243 118 A C 1.455 179.105 177.584 0.110 0.000 1.076 118 A CA 0.469 52.568 52.037 0.104 0.000 0.773 118 A CB 0.116 19.166 19.000 0.084 0.000 1.010 118 A HN 0.831 nan 8.150 nan 0.000 0.493 119 G N 0.651 109.508 108.800 0.096 0.000 2.254 119 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.225 119 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.225 119 G C 0.144 175.104 174.900 0.100 0.000 1.003 119 G CA 0.155 45.307 45.100 0.087 0.000 0.622 119 G HN 0.824 nan 8.290 nan 0.000 0.507 120 L N 1.918 123.227 121.223 0.142 0.000 2.399 120 L HA 0.688 5.021 4.340 -0.013 0.000 0.266 120 L C 0.903 177.878 176.870 0.174 0.000 1.114 120 L CA 0.123 55.054 54.840 0.152 0.000 0.804 120 L CB 1.446 43.641 42.059 0.226 0.000 1.146 120 L HN 0.426 nan 8.230 nan 0.000 0.451 121 T N -1.899 112.716 114.554 0.101 0.000 2.896 121 T HA 0.509 4.851 4.350 -0.013 0.000 0.297 121 T C -1.333 173.409 174.700 0.071 0.000 1.108 121 T CA -0.737 61.439 62.100 0.127 0.000 1.004 121 T CB 1.899 70.814 68.868 0.079 0.000 1.159 121 T HN 0.337 nan 8.240 nan 0.000 0.499 122 Y N 0.726 121.003 120.300 -0.038 0.000 2.361 122 Y HA 0.608 5.150 4.550 -0.013 0.000 0.337 122 Y C -0.820 175.106 175.900 0.044 0.000 0.965 122 Y CA -0.864 57.203 58.100 -0.054 0.000 1.091 122 Y CB 2.072 40.496 38.460 -0.060 0.000 1.182 122 Y HN 0.935 nan 8.280 nan 0.000 0.450 123 T N 8.038 122.419 114.554 -0.289 0.000 2.809 123 T HA 0.626 4.968 4.350 -0.013 0.000 0.284 123 T C -1.375 173.122 174.700 -0.339 0.000 0.992 123 T CA -0.373 61.549 62.100 -0.296 0.000 0.957 123 T CB 0.121 68.898 68.868 -0.152 0.000 0.942 123 T HN 0.421 nan 8.240 nan 0.000 0.439 124 F N -0.450 119.268 119.950 -0.386 0.000 2.591 124 F HA 0.652 5.170 4.527 -0.014 0.000 0.309 124 F C 0.352 176.045 175.800 -0.177 0.000 1.098 124 F CA -1.251 56.575 58.000 -0.291 0.000 0.937 124 F CB 0.993 39.798 39.000 -0.325 0.000 1.250 124 F HN 0.507 nan 8.300 nan 0.000 0.447 125 S N 1.378 117.065 115.700 -0.021 0.000 3.581 125 S HA 0.042 4.505 4.470 -0.013 0.000 0.354 125 S C 1.180 175.645 174.600 -0.223 0.000 1.059 125 S CA 1.202 59.343 58.200 -0.098 0.000 1.060 125 S CB -1.904 61.298 63.200 0.004 0.000 0.908 125 S HN 2.564 nan 8.310 nan 0.000 0.475 126 G N -1.103 107.582 108.800 -0.191 0.000 2.148 126 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.254 126 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.254 126 G C -0.217 174.648 174.900 -0.058 0.000 0.981 126 G CA 0.377 45.404 45.100 -0.123 0.000 0.670 126 G HN 1.215 nan 8.290 nan 0.000 0.528 127 L N 1.695 122.774 121.223 -0.239 0.000 2.319 127 L HA 0.755 5.087 4.340 -0.013 0.000 0.281 127 L C 0.055 176.700 176.870 -0.375 0.000 1.005 127 L CA -0.454 54.204 54.840 -0.303 0.000 0.828 127 L CB 1.831 43.617 42.059 -0.454 0.000 1.227 127 L HN 0.043 nan 8.230 nan 0.000 0.415 128 T N 6.619 121.027 114.554 -0.244 0.000 2.743 128 T HA 0.531 4.873 4.350 -0.013 0.000 0.292 128 T C -0.183 174.387 174.700 -0.217 0.000 0.972 128 T CA -0.183 61.802 62.100 -0.192 0.000 0.967 128 T CB 0.352 69.153 68.868 -0.111 0.000 0.926 128 T HN 0.400 nan 8.240 nan 0.000 0.459 129 L N 3.018 124.156 121.223 -0.142 0.000 2.305 129 L HA 0.472 4.804 4.340 -0.013 0.000 0.284 129 L C 0.323 177.258 176.870 0.108 0.000 1.013 129 L CA -0.698 54.057 54.840 -0.142 0.000 0.819 129 L CB 1.565 43.621 42.059 -0.006 0.000 1.227 129 L HN 0.561 nan 8.230 nan 0.000 0.417 130 S N 4.118 119.857 115.700 0.065 0.000 2.541 130 S HA 0.492 4.955 4.470 -0.013 0.000 0.283 130 S C -2.380 172.330 174.600 0.182 0.000 1.196 130 S CA -1.124 57.169 58.200 0.154 0.000 1.062 130 S CB 1.446 64.691 63.200 0.075 0.000 1.009 130 S HN 0.402 nan 8.310 nan 0.000 0.502 131 P HA 0.313 nan 4.420 nan 0.000 0.285 131 P C -0.970 176.181 177.300 -0.248 0.000 1.259 131 P CA -0.638 62.363 63.100 -0.164 0.000 0.794 131 P CB 0.616 32.187 31.700 -0.215 0.000 0.940 132 K N 4.105 124.200 120.400 -0.509 0.000 2.202 132 K HA 0.310 4.622 4.320 -0.013 0.000 0.264 132 K C -2.133 174.261 176.600 -0.342 0.000 1.010 132 K CA -1.670 54.318 56.287 -0.497 0.000 0.940 132 K CB -0.510 31.459 32.500 -0.885 0.000 0.983 132 K HN 0.354 nan 8.250 nan 0.000 0.475 133 P HA -0.082 nan 4.420 nan 0.000 0.267 133 P C -0.884 176.476 177.300 0.101 0.000 1.200 133 P CA -0.064 63.023 63.100 -0.021 0.000 0.772 133 P CB 0.303 32.032 31.700 0.050 0.000 0.855 134 W N 3.118 124.502 121.300 0.140 0.000 2.293 134 W HA 0.084 4.736 4.660 -0.013 0.000 0.342 134 W C 0.856 177.412 176.519 0.061 0.000 1.274 134 W CA 0.107 57.521 57.345 0.114 0.000 1.290 134 W CB -0.383 29.125 29.460 0.080 0.000 1.176 134 W HN 0.224 nan 8.180 nan 0.000 0.570 135 I N 1.159 121.871 120.570 0.237 0.000 2.797 135 I HA 0.462 4.624 4.170 -0.013 0.000 0.307 135 I C -2.011 174.145 176.117 0.064 0.000 1.033 135 I CA -3.032 58.320 61.300 0.087 0.000 1.071 135 I CB 1.818 39.796 38.000 -0.036 0.000 1.255 135 I HN 0.137 nan 8.210 nan 0.000 0.445 136 P HA -0.193 nan 4.420 nan 0.000 0.216 136 P C 1.762 179.051 177.300 -0.019 0.000 1.154 136 P CA 1.067 64.168 63.100 0.001 0.000 0.865 136 P CB 0.177 31.866 31.700 -0.019 0.000 0.789 137 V N -0.931 118.950 119.914 -0.055 0.000 2.490 137 V HA -0.192 3.920 4.120 -0.013 0.000 0.250 137 V C 2.035 178.115 176.094 -0.023 0.000 1.061 137 V CA 1.633 63.882 62.300 -0.085 0.000 1.064 137 V CB -0.895 30.840 31.823 -0.148 0.000 0.670 137 V HN 0.017 nan 8.190 nan 0.000 0.461 138 L N -0.869 120.376 121.223 0.036 0.000 2.162 138 L HA -0.021 4.311 4.340 -0.013 0.000 0.205 138 L C 2.485 179.520 176.870 0.275 0.000 1.086 138 L CA 1.288 56.259 54.840 0.219 0.000 0.778 138 L CB -0.577 41.617 42.059 0.224 0.000 0.928 138 L HN 0.307 nan 8.230 nan 0.000 0.446 139 E N 0.276 120.556 120.200 0.133 0.000 2.110 139 E HA -0.246 4.096 4.350 -0.013 0.000 0.193 139 E C 2.213 178.780 176.600 -0.054 0.000 0.988 139 E CA 0.891 57.247 56.400 -0.073 0.000 0.804 139 E CB -0.074 29.566 29.700 -0.100 0.000 0.745 139 E HN 0.308 nan 8.360 nan 0.000 0.458 140 R N 1.219 121.713 120.500 -0.009 0.000 2.080 140 R HA -0.183 4.149 4.340 -0.013 0.000 0.236 140 R C 2.238 178.568 176.300 0.050 0.000 1.137 140 R CA 1.589 57.688 56.100 -0.003 0.000 0.943 140 R CB -0.344 29.931 30.300 -0.040 0.000 0.846 140 R HN 0.142 nan 8.270 nan 0.000 0.431 141 I N 0.459 121.081 120.570 0.086 0.000 2.179 141 I HA -0.258 3.904 4.170 -0.013 0.000 0.242 141 I C 2.957 179.031 176.117 -0.072 0.000 1.088 141 I CA 1.336 62.743 61.300 0.178 0.000 1.357 141 I CB -0.433 37.787 38.000 0.367 0.000 1.051 141 I HN 0.280 nan 8.210 nan 0.000 0.409 142 R N 1.072 121.408 120.500 -0.273 0.000 2.083 142 R HA -0.210 4.123 4.340 -0.013 0.000 0.237 142 R C 1.886 178.039 176.300 -0.245 0.000 1.137 142 R CA 2.217 57.960 56.100 -0.595 0.000 0.951 142 R CB -0.234 29.828 30.300 -0.396 0.000 0.851 142 R HN 0.291 nan 8.270 nan 0.000 0.434 143 D N -0.825 119.501 120.400 -0.123 0.000 2.117 143 D HA -0.173 4.459 4.640 -0.013 0.000 0.197 143 D C 1.787 178.094 176.300 0.011 0.000 0.987 143 D CA 1.410 55.379 54.000 -0.052 0.000 0.829 143 D CB -0.428 40.349 40.800 -0.038 0.000 0.961 143 D HN 0.427 nan 8.370 nan 0.000 0.460 144 H N 0.297 119.355 119.070 -0.020 0.000 2.357 144 H HA -0.030 4.518 4.556 -0.013 0.000 0.301 144 H C 1.956 177.277 175.328 -0.011 0.000 1.082 144 H CA 1.277 57.339 56.048 0.024 0.000 1.342 144 H CB -0.171 29.679 29.762 0.146 0.000 1.389 144 H HN -0.099 nan 8.280 nan 0.000 0.511 145 V N -0.309 119.578 119.914 -0.044 0.000 2.343 145 V HA -0.248 3.865 4.120 -0.013 0.000 0.247 145 V C 2.459 178.566 176.094 0.021 0.000 1.051 145 V CA 2.004 64.258 62.300 -0.078 0.000 1.036 145 V CB -0.625 31.084 31.823 -0.192 0.000 0.654 145 V HN 0.458 nan 8.190 nan 0.000 0.451 146 S N 0.493 116.223 115.700 0.051 0.000 2.399 146 S HA -0.121 4.342 4.470 -0.013 0.000 0.231 146 S C 2.041 176.629 174.600 -0.020 0.000 1.022 146 S CA 1.294 59.532 58.200 0.064 0.000 0.983 146 S CB -0.575 62.641 63.200 0.026 0.000 0.803 146 S HN 0.707 nan 8.310 nan 0.000 0.480 147 G N 1.113 109.871 108.800 -0.069 0.000 2.402 147 G HA2 -0.126 3.826 3.960 -0.013 0.000 0.216 147 G HA3 -0.126 3.826 3.960 -0.013 0.000 0.216 147 G C 1.417 176.258 174.900 -0.097 0.000 1.162 147 G CA 0.832 45.877 45.100 -0.092 0.000 0.777 147 G HN 0.431 nan 8.290 nan 0.000 0.539 148 V N 1.471 121.296 119.914 -0.148 0.000 2.427 148 V HA -0.114 3.999 4.120 -0.013 0.000 0.248 148 V C 3.128 179.267 176.094 0.075 0.000 1.051 148 V CA 2.380 64.639 62.300 -0.069 0.000 1.048 148 V CB -0.384 31.350 31.823 -0.149 0.000 0.666 148 V HN 0.666 nan 8.190 nan 0.000 0.456 149 T N -3.899 110.694 114.554 0.064 0.000 3.023 149 T HA 0.312 4.654 4.350 -0.013 0.000 0.249 149 T C 1.630 176.324 174.700 -0.010 0.000 1.050 149 T CA 0.942 63.076 62.100 0.057 0.000 1.088 149 T CB 0.756 69.695 68.868 0.119 0.000 0.946 149 T HN 0.897 nan 8.240 nan 0.000 0.480 150 G N 1.373 110.160 108.800 -0.022 0.000 2.148 150 G HA2 -0.205 3.748 3.960 -0.013 0.000 0.254 150 G HA3 -0.205 3.748 3.960 -0.013 0.000 0.254 150 G C -0.117 174.723 174.900 -0.099 0.000 0.981 150 G CA 0.049 45.116 45.100 -0.055 0.000 0.670 150 G HN 0.649 nan 8.290 nan 0.000 0.528 151 Q N 0.649 120.370 119.800 -0.132 0.000 2.235 151 Q HA 0.614 4.946 4.340 -0.013 0.000 0.256 151 Q C 0.449 176.145 176.000 -0.507 0.000 0.951 151 Q CA 0.333 55.942 55.803 -0.323 0.000 0.890 151 Q CB 1.718 30.225 28.738 -0.384 0.000 1.279 151 Q HN 0.617 nan 8.270 nan 0.000 0.444 152 T N -1.231 112.973 114.554 -0.583 0.000 2.859 152 T HA 0.778 5.120 4.350 -0.013 0.000 0.281 152 T C -0.494 173.810 174.700 -0.659 0.000 1.005 152 T CA -0.506 61.315 62.100 -0.465 0.000 1.025 152 T CB 0.439 69.187 68.868 -0.199 0.000 0.977 152 T HN 0.279 nan 8.240 nan 0.000 0.458 153 F N 2.283 122.281 119.950 0.080 0.000 2.551 153 F HA 0.482 5.001 4.527 -0.013 0.000 0.316 153 F C 0.847 176.822 175.800 0.291 0.000 1.089 153 F CA -1.232 56.896 58.000 0.212 0.000 0.915 153 F CB 1.920 41.104 39.000 0.306 0.000 1.186 153 F HN 0.692 nan 8.300 nan 0.000 0.456 154 N N 1.069 120.115 118.700 0.577 0.000 2.197 154 N HA 0.218 4.951 4.740 -0.013 0.000 0.228 154 N C -0.939 175.067 175.510 0.827 0.000 1.212 154 N CA -0.004 53.426 53.050 0.634 0.000 0.883 154 N CB 0.576 39.304 38.487 0.402 0.000 1.107 154 N HN 0.483 nan 8.380 nan 0.000 0.519 155 F N -0.272 120.035 119.950 0.594 0.000 2.665 155 F HA 0.591 5.110 4.527 -0.013 0.000 0.308 155 F C -1.807 174.122 175.800 0.215 0.000 1.112 155 F CA -0.952 57.199 58.000 0.251 0.000 0.972 155 F CB 1.860 40.930 39.000 0.117 0.000 1.295 155 F HN -0.186 nan 8.300 nan 0.000 0.440 156 V N 6.409 126.106 119.914 -0.362 0.000 2.668 156 V HA 0.614 4.726 4.120 -0.013 0.000 0.304 156 V C -1.944 173.956 176.094 -0.323 0.000 1.071 156 V CA -0.654 61.444 62.300 -0.337 0.000 0.894 156 V CB 1.840 33.285 31.823 -0.629 0.000 1.008 156 V HN 0.747 nan 8.190 nan 0.000 0.425 157 L N 8.026 129.218 121.223 -0.050 0.000 2.275 157 L HA 0.690 5.022 4.340 -0.013 0.000 0.288 157 L C -0.679 176.222 176.870 0.053 0.000 1.046 157 L CA 0.314 55.217 54.840 0.105 0.000 0.805 157 L CB 1.203 43.442 42.059 0.299 0.000 1.193 157 L HN 0.608 nan 8.230 nan 0.000 0.426 158 I N 5.403 126.031 120.570 0.095 0.000 2.339 158 I HA 0.389 4.551 4.170 -0.013 0.000 0.290 158 I C -0.415 175.851 176.117 0.248 0.000 0.994 158 I CA -0.468 60.912 61.300 0.132 0.000 1.191 158 I CB 1.086 39.125 38.000 0.064 0.000 1.343 158 I HN 0.586 nan 8.210 nan 0.000 0.458 159 N N 6.531 125.352 118.700 0.202 0.000 2.392 159 N HA 0.369 5.101 4.740 -0.013 0.000 0.283 159 N C -0.904 174.547 175.510 -0.098 0.000 1.003 159 N CA -0.602 52.466 53.050 0.029 0.000 0.892 159 N CB 2.654 41.147 38.487 0.010 0.000 1.193 159 N HN 0.518 nan 8.380 nan 0.000 0.487 160 R N 2.885 123.190 120.500 -0.325 0.000 2.393 160 R HA 0.282 4.614 4.340 -0.013 0.000 0.315 160 R C -1.281 174.742 176.300 -0.461 0.000 0.952 160 R CA -0.507 55.411 56.100 -0.303 0.000 0.842 160 R CB 0.548 30.580 30.300 -0.447 0.000 1.163 160 R HN 0.465 nan 8.270 nan 0.000 0.450 161 Y N 4.793 125.127 120.300 0.057 0.000 2.417 161 Y HA 0.146 4.688 4.550 -0.014 0.000 0.336 161 Y C 1.285 177.221 175.900 0.060 0.000 0.961 161 Y CA -0.637 57.499 58.100 0.060 0.000 1.215 161 Y CB 1.598 40.115 38.460 0.095 0.000 1.120 161 Y HN 0.575 nan 8.280 nan 0.000 0.499 162 K N 0.419 120.892 120.400 0.122 0.000 2.209 162 K HA -0.079 4.233 4.320 -0.013 0.000 0.204 162 K C -0.507 176.162 176.600 0.116 0.000 1.048 162 K CA 1.719 58.062 56.287 0.093 0.000 0.940 162 K CB 0.075 32.599 32.500 0.039 0.000 0.729 162 K HN 0.727 nan 8.250 nan 0.000 0.451 163 D N -2.720 117.760 120.400 0.133 0.000 2.970 163 D HA 0.123 4.756 4.640 -0.013 0.000 0.344 163 D C 0.822 177.193 176.300 0.120 0.000 1.365 163 D CA -0.201 53.864 54.000 0.108 0.000 0.910 163 D CB -0.067 40.779 40.800 0.076 0.000 1.445 163 D HN -0.115 nan 8.370 nan 0.000 0.532 164 G N -0.636 108.212 108.800 0.078 0.000 2.470 164 G HA2 -0.159 3.793 3.960 -0.013 0.000 0.220 164 G HA3 -0.159 3.793 3.960 -0.013 0.000 0.220 164 G C 1.087 176.033 174.900 0.076 0.000 1.121 164 G CA 1.112 46.248 45.100 0.061 0.000 0.766 164 G HN 0.351 nan 8.290 nan 0.000 0.553 165 S N 0.280 116.037 115.700 0.094 0.000 2.436 165 S HA 0.044 4.506 4.470 -0.013 0.000 0.228 165 S C 0.554 175.305 174.600 0.251 0.000 1.014 165 S CA 0.034 58.301 58.200 0.112 0.000 0.950 165 S CB 0.012 63.264 63.200 0.086 0.000 0.784 165 S HN 0.316 nan 8.310 nan 0.000 0.504 166 D N 2.067 122.622 120.400 0.259 0.000 2.389 166 D HA 0.300 4.932 4.640 -0.013 0.000 0.247 166 D C 0.371 176.968 176.300 0.494 0.000 1.128 166 D CA 0.428 54.637 54.000 0.348 0.000 0.884 166 D CB 0.449 41.422 40.800 0.288 0.000 1.194 166 D HN 0.495 nan 8.370 nan 0.000 0.441 167 H N -0.129 119.150 119.070 0.347 0.000 2.918 167 H HA 0.546 5.094 4.556 -0.014 0.000 0.303 167 H C -1.439 174.108 175.328 0.365 0.000 1.380 167 H CA -0.974 55.223 56.048 0.248 0.000 1.134 167 H CB 0.691 30.506 29.762 0.089 0.000 1.842 167 H HN 0.362 nan 8.280 nan 0.000 0.533 168 I N 1.251 121.969 120.570 0.248 0.000 2.533 168 I HA 0.369 4.531 4.170 -0.013 0.000 0.290 168 I C -0.360 175.871 176.117 0.191 0.000 1.056 168 I CA -0.445 60.958 61.300 0.172 0.000 1.057 168 I CB 1.059 39.240 38.000 0.302 0.000 1.240 168 I HN 0.692 nan 8.210 nan 0.000 0.423 169 C N 5.178 124.566 119.300 0.147 0.000 2.649 169 C HA 0.194 4.646 4.460 -0.013 0.000 0.377 169 C C 0.278 175.393 174.990 0.209 0.000 1.321 169 C CA -0.365 58.751 59.018 0.163 0.000 2.368 169 C CB 0.124 27.932 27.740 0.113 0.000 2.597 169 C HN 0.782 nan 8.230 nan 0.000 0.678 170 E N 3.348 123.631 120.200 0.140 0.000 2.373 170 E HA 0.455 4.797 4.350 -0.013 0.000 0.267 170 E C -0.254 176.509 176.600 0.272 0.000 1.032 170 E CA 0.116 56.588 56.400 0.121 0.000 0.889 170 E CB 0.503 30.226 29.700 0.038 0.000 0.984 170 E HN 0.947 nan 8.360 nan 0.000 0.425 171 H N 0.747 119.862 119.070 0.075 0.000 2.967 171 H HA 0.478 5.026 4.556 -0.014 0.000 0.318 171 H C -1.103 174.097 175.328 -0.213 0.000 1.375 171 H CA -1.279 54.801 56.048 0.053 0.000 1.132 171 H CB 0.846 30.565 29.762 -0.070 0.000 1.848 171 H HN 0.587 nan 8.280 nan 0.000 0.524 172 R N 0.146 120.515 120.500 -0.219 0.000 2.664 172 R HA 0.246 4.579 4.340 -0.013 0.000 0.286 172 R C -0.892 175.461 176.300 0.088 0.000 0.967 172 R CA -0.906 55.072 56.100 -0.204 0.000 0.933 172 R CB 1.419 31.516 30.300 -0.339 0.000 1.146 172 R HN 0.521 nan 8.270 nan 0.000 0.468 173 D N 2.873 123.407 120.400 0.223 0.000 2.551 173 D HA -0.003 4.629 4.640 -0.013 0.000 0.223 173 D C -0.032 176.378 176.300 0.184 0.000 1.144 173 D CA 0.430 54.593 54.000 0.271 0.000 1.025 173 D CB 0.511 41.507 40.800 0.327 0.000 1.085 173 D HN 0.527 nan 8.370 nan 0.000 0.506 174 D N -0.249 120.229 120.400 0.129 0.000 2.431 174 D HA -0.018 4.614 4.640 -0.013 0.000 0.213 174 D C 0.282 176.635 176.300 0.089 0.000 1.130 174 D CA -0.270 53.777 54.000 0.078 0.000 0.834 174 D CB 0.294 41.098 40.800 0.006 0.000 0.985 174 D HN 0.026 nan 8.370 nan 0.000 0.504 175 E N 0.941 121.222 120.200 0.136 0.000 2.415 175 E HA 0.139 4.481 4.350 -0.013 0.000 0.262 175 E C 1.294 177.962 176.600 0.113 0.000 1.038 175 E CA 0.031 56.503 56.400 0.120 0.000 0.921 175 E CB 0.918 30.707 29.700 0.149 0.000 0.950 175 E HN 0.036 nan 8.360 nan 0.000 0.438 176 R N 1.885 122.428 120.500 0.072 0.000 2.115 176 R HA -0.126 4.206 4.340 -0.013 0.000 0.230 176 R C 1.408 177.746 176.300 0.063 0.000 1.111 176 R CA 1.228 57.361 56.100 0.055 0.000 0.976 176 R CB -0.023 30.297 30.300 0.032 0.000 0.870 176 R HN 0.611 nan 8.270 nan 0.000 0.445 177 E N 1.129 121.381 120.200 0.086 0.000 2.511 177 E HA -0.066 4.277 4.350 -0.013 0.000 0.196 177 E C 0.180 176.818 176.600 0.064 0.000 1.066 177 E CA 0.318 56.762 56.400 0.073 0.000 0.871 177 E CB -0.055 29.692 29.700 0.078 0.000 0.863 177 E HN 0.296 nan 8.360 nan 0.000 0.520 178 L N 1.933 123.212 121.223 0.093 0.000 2.331 178 L HA 0.280 4.613 4.340 -0.013 0.000 0.278 178 L C 0.529 177.428 176.870 0.049 0.000 1.106 178 L CA -0.589 54.291 54.840 0.067 0.000 0.824 178 L CB 1.082 43.205 42.059 0.107 0.000 1.142 178 L HN 0.011 nan 8.230 nan 0.000 0.443 179 A N 5.908 128.750 122.820 0.036 0.000 2.540 179 A HA 0.311 4.624 4.320 -0.013 0.000 0.239 179 A C -2.198 175.387 177.584 0.002 0.000 1.061 179 A CA -0.907 51.140 52.037 0.017 0.000 0.758 179 A CB -0.595 18.413 19.000 0.014 0.000 0.991 179 A HN 0.456 nan 8.150 nan 0.000 0.502 180 P HA 0.261 nan 4.420 nan 0.000 0.263 180 P C 1.063 178.281 177.300 -0.136 0.000 1.195 180 P CA 1.640 64.696 63.100 -0.074 0.000 0.762 180 P CB 0.638 32.293 31.700 -0.074 0.000 0.799 181 G N 2.255 110.912 108.800 -0.239 0.000 2.189 181 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.267 181 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.267 181 G C 0.346 175.208 174.900 -0.065 0.000 0.975 181 G CA 0.372 45.282 45.100 -0.317 0.000 0.644 181 G HN 0.789 nan 8.290 nan 0.000 0.537 182 S N 1.436 117.129 115.700 -0.010 0.000 2.549 182 S HA 0.618 5.080 4.470 -0.013 0.000 0.279 182 S C -1.341 173.321 174.600 0.104 0.000 1.321 182 S CA -0.581 57.638 58.200 0.033 0.000 1.054 182 S CB 1.975 65.198 63.200 0.038 0.000 0.899 182 S HN 0.443 nan 8.310 nan 0.000 0.497 183 P HA 0.431 nan 4.420 nan 0.000 0.274 183 P C -0.836 176.642 177.300 0.297 0.000 1.246 183 P CA -0.608 62.604 63.100 0.187 0.000 0.795 183 P CB 0.500 32.303 31.700 0.172 0.000 1.006 184 I N 0.487 121.211 120.570 0.256 0.000 2.406 184 I HA 0.417 4.580 4.170 -0.013 0.000 0.290 184 I C 0.104 176.333 176.117 0.186 0.000 0.999 184 I CA -1.006 60.443 61.300 0.249 0.000 1.124 184 I CB 1.859 39.971 38.000 0.185 0.000 1.289 184 I HN 0.306 nan 8.210 nan 0.000 0.441 185 A N 4.443 127.329 122.820 0.109 0.000 2.260 185 A HA 0.509 4.821 4.320 -0.013 0.000 0.312 185 A C -0.081 177.553 177.584 0.083 0.000 1.321 185 A CA -0.304 51.753 52.037 0.034 0.000 0.928 185 A CB 0.762 19.615 19.000 -0.244 0.000 1.158 185 A HN 0.601 nan 8.150 nan 0.000 0.542 186 S N 2.960 118.695 115.700 0.057 0.000 2.461 186 S HA 0.511 4.974 4.470 -0.013 0.000 0.322 186 S C -0.524 174.086 174.600 0.017 0.000 1.063 186 S CA -0.419 57.797 58.200 0.027 0.000 1.120 186 S CB -0.113 63.042 63.200 -0.076 0.000 0.968 186 S HN 0.609 nan 8.310 nan 0.000 0.467 187 V N 4.761 124.724 119.914 0.081 0.000 2.435 187 V HA 0.573 4.685 4.120 -0.013 0.000 0.290 187 V C 0.072 176.128 176.094 -0.063 0.000 1.030 187 V CA -0.662 61.647 62.300 0.015 0.000 0.881 187 V CB 1.713 33.664 31.823 0.213 0.000 0.983 187 V HN 0.824 nan 8.190 nan 0.000 0.445 188 S N 4.262 119.789 115.700 -0.288 0.000 2.502 188 S HA 0.840 5.302 4.470 -0.013 0.000 0.304 188 S C -1.021 173.296 174.600 -0.472 0.000 1.097 188 S CA -0.330 57.755 58.200 -0.191 0.000 1.045 188 S CB 1.086 64.250 63.200 -0.059 0.000 1.019 188 S HN 0.465 nan 8.310 nan 0.000 0.481 189 F N 0.940 121.037 119.950 0.245 0.000 2.576 189 F HA 0.799 5.318 4.527 -0.013 0.000 0.313 189 F C 0.931 176.809 175.800 0.129 0.000 1.078 189 F CA 0.117 58.309 58.000 0.319 0.000 0.921 189 F CB 1.796 41.054 39.000 0.431 0.000 1.232 189 F HN 0.878 nan 8.300 nan 0.000 0.459 190 G N 0.880 109.651 108.800 -0.049 0.000 2.503 190 G HA2 0.186 4.138 3.960 -0.013 0.000 0.235 190 G HA3 0.186 4.138 3.960 -0.013 0.000 0.235 190 G C -0.633 174.057 174.900 -0.351 0.000 1.179 190 G CA -0.469 44.176 45.100 -0.759 0.000 0.944 190 G HN 1.260 nan 8.290 nan 0.000 0.580 191 A N -0.062 122.639 122.820 -0.198 0.000 2.450 191 A HA 0.652 4.964 4.320 -0.013 0.000 0.255 191 A C 1.040 178.606 177.584 -0.029 0.000 1.096 191 A CA 1.501 53.478 52.037 -0.100 0.000 0.778 191 A CB 0.421 19.396 19.000 -0.042 0.000 1.031 191 A HN 2.298 nan 8.150 nan 0.000 0.494 192 S N 2.160 117.846 115.700 -0.023 0.000 2.537 192 S HA 0.276 4.738 4.470 -0.013 0.000 0.286 192 S C 0.046 174.645 174.600 -0.003 0.000 1.299 192 S CA -0.061 58.141 58.200 0.003 0.000 1.067 192 S CB -0.102 63.100 63.200 0.004 0.000 0.864 192 S HN 0.642 nan 8.310 nan 0.000 0.494 193 R N 2.991 123.491 120.500 0.000 0.000 2.686 193 R HA 0.324 4.656 4.340 -0.013 0.000 0.283 193 R C -1.382 174.920 176.300 0.004 0.000 0.978 193 R CA -0.811 55.281 56.100 -0.014 0.000 0.897 193 R CB 1.274 31.541 30.300 -0.055 0.000 1.192 193 R HN 0.654 nan 8.270 nan 0.000 0.457 194 D N 2.122 122.520 120.400 -0.002 0.000 2.383 194 D HA 0.082 4.714 4.640 -0.013 0.000 0.252 194 D C -0.452 175.877 176.300 0.048 0.000 1.166 194 D CA 0.507 54.514 54.000 0.013 0.000 0.879 194 D CB 0.426 41.221 40.800 -0.009 0.000 1.164 194 D HN 0.193 nan 8.370 nan 0.000 0.462 195 F N 2.463 122.347 119.950 -0.110 0.000 2.469 195 F HA 0.400 4.921 4.527 -0.010 0.000 0.332 195 F C -0.760 174.949 175.800 -0.152 0.000 1.103 195 F CA -0.711 57.200 58.000 -0.147 0.000 0.979 195 F CB 1.249 40.134 39.000 -0.191 0.000 1.137 195 F HN 0.013 nan 8.300 nan 0.000 0.463 196 V N 6.642 126.185 119.914 -0.619 0.000 2.483 196 V HA 0.334 4.446 4.120 -0.013 0.000 0.297 196 V C -0.888 174.971 176.094 -0.392 0.000 1.027 196 V CA -0.758 61.349 62.300 -0.321 0.000 0.855 196 V CB 1.328 33.061 31.823 -0.150 0.000 0.995 196 V HN 0.527 nan 8.190 nan 0.000 0.424 197 F N 4.199 124.175 119.950 0.043 0.000 2.410 197 F HA 0.655 5.173 4.527 -0.014 0.000 0.349 197 F C 0.516 176.610 175.800 0.489 0.000 1.117 197 F CA -0.335 57.821 58.000 0.259 0.000 1.104 197 F CB 1.193 40.303 39.000 0.185 0.000 1.122 197 F HN 0.310 nan 8.300 nan 0.000 0.483 198 R N 2.679 123.613 120.500 0.723 0.000 2.532 198 R HA 0.217 4.549 4.340 -0.013 0.000 0.297 198 R C -1.018 175.346 176.300 0.107 0.000 0.984 198 R CA -0.752 55.582 56.100 0.390 0.000 0.884 198 R CB 1.057 31.461 30.300 0.173 0.000 1.182 198 R HN 0.670 nan 8.270 nan 0.000 0.442 199 H N 4.250 122.970 119.070 -0.583 0.000 2.683 199 H HA 0.022 4.569 4.556 -0.015 0.000 0.339 199 H C 0.543 175.668 175.328 -0.339 0.000 1.081 199 H CA 0.711 56.167 56.048 -0.986 0.000 1.432 199 H CB 1.448 30.448 29.762 -1.269 0.000 1.462 199 H HN 0.682 nan 8.280 nan 0.000 0.557 200 K N 3.034 123.220 120.400 -0.356 0.000 2.209 200 K HA -0.113 4.200 4.320 -0.013 0.000 0.204 200 K C 0.040 176.653 176.600 0.022 0.000 1.048 200 K CA 1.635 57.916 56.287 -0.011 0.000 0.940 200 K CB 0.303 32.896 32.500 0.155 0.000 0.729 200 K HN 0.391 nan 8.250 nan 0.000 0.451 201 D N 0.914 121.416 120.400 0.171 0.000 2.328 201 D HA -0.005 4.628 4.640 -0.013 0.000 0.221 201 D C 1.074 177.399 176.300 0.042 0.000 1.072 201 D CA 0.619 54.694 54.000 0.126 0.000 0.850 201 D CB 0.845 41.740 40.800 0.158 0.000 0.922 201 D HN 0.444 nan 8.370 nan 0.000 0.516 202 S N -1.048 114.663 115.700 0.019 0.000 2.520 202 S HA 0.164 4.627 4.470 -0.013 0.000 0.219 202 S C 1.078 175.652 174.600 -0.043 0.000 1.028 202 S CA -0.487 57.692 58.200 -0.035 0.000 0.921 202 S CB 0.992 64.155 63.200 -0.061 0.000 0.844 202 S HN -0.022 nan 8.310 nan 0.000 0.495 208 S N -0.175 115.518 115.700 -0.013 0.000 2.406 208 S HA 0.132 4.594 4.470 -0.013 0.000 0.224 208 S C 0.623 175.206 174.600 -0.028 0.000 1.030 208 S CA 0.161 58.353 58.200 -0.013 0.000 0.958 208 S CB 0.138 63.337 63.200 -0.002 0.000 0.811 208 S HN 0.428 nan 8.310 nan 0.000 0.489 209 R N 0.833 121.308 120.500 -0.043 0.000 2.532 209 R HA 0.476 4.808 4.340 -0.013 0.000 0.295 209 R C -0.295 175.954 176.300 -0.084 0.000 0.968 209 R CA -0.546 55.503 56.100 -0.084 0.000 0.916 209 R CB 1.127 31.332 30.300 -0.157 0.000 1.124 209 R HN 0.200 nan 8.270 nan 0.000 0.463 210 R N 1.398 121.850 120.500 -0.080 0.000 3.179 210 R HA 0.181 4.513 4.340 -0.013 0.000 0.317 210 R C -0.274 175.987 176.300 -0.065 0.000 1.331 210 R CA -0.196 55.869 56.100 -0.058 0.000 1.184 210 R CB 0.435 30.713 30.300 -0.036 0.000 1.408 210 R HN 0.241 nan 8.270 nan 0.000 0.598 211 V N 1.856 121.697 119.914 -0.121 0.000 2.521 211 V HA 0.091 4.203 4.120 -0.013 0.000 0.286 211 V C 0.967 177.062 176.094 0.001 0.000 1.034 211 V CA -0.400 61.832 62.300 -0.113 0.000 1.045 211 V CB 0.878 32.490 31.823 -0.351 0.000 0.974 211 V HN 0.396 nan 8.190 nan 0.000 0.480 212 A N 5.195 128.064 122.820 0.082 0.000 2.462 212 A HA 0.421 4.733 4.320 -0.013 0.000 0.243 212 A C 0.136 177.866 177.584 0.243 0.000 1.076 212 A CA -0.054 52.059 52.037 0.126 0.000 0.773 212 A CB 0.547 19.611 19.000 0.107 0.000 1.010 212 A HN 0.812 nan 8.150 nan 0.000 0.493 213 V N 3.096 123.133 119.914 0.204 0.000 2.811 213 V HA 0.302 4.415 4.120 -0.013 0.000 0.302 213 V C 0.023 176.280 176.094 0.272 0.000 1.063 213 V CA 0.097 62.563 62.300 0.277 0.000 1.088 213 V CB 1.363 33.286 31.823 0.167 0.000 0.982 213 V HN 0.624 nan 8.190 nan 0.000 0.485 214 V N 8.069 128.188 119.914 0.342 0.000 2.334 214 V HA 0.528 4.640 4.120 -0.013 0.000 0.281 214 V C 0.164 176.387 176.094 0.214 0.000 1.016 214 V CA -0.587 61.858 62.300 0.243 0.000 0.832 214 V CB 1.281 33.225 31.823 0.202 0.000 0.999 214 V HN 0.860 nan 8.190 nan 0.000 0.439 215 R N 4.350 124.926 120.500 0.128 0.000 2.460 215 R HA 0.855 5.187 4.340 -0.013 0.000 0.303 215 R C -1.166 175.168 176.300 0.057 0.000 0.968 215 R CA -0.791 55.355 56.100 0.077 0.000 0.889 215 R CB 2.111 32.438 30.300 0.044 0.000 1.123 215 R HN 0.602 nan 8.270 nan 0.000 0.455 216 L N 2.959 124.208 121.223 0.044 0.000 2.588 216 L HA 0.476 4.808 4.340 -0.013 0.000 0.263 216 L C -2.917 173.926 176.870 -0.046 0.000 0.935 216 L CA -1.718 53.109 54.840 -0.021 0.000 0.891 216 L CB 2.389 44.445 42.059 -0.005 0.000 1.318 216 L HN 0.396 nan 8.230 nan 0.000 0.409 217 P HA 0.340 nan 4.420 nan 0.000 0.282 217 P C -1.096 176.120 177.300 -0.139 0.000 1.262 217 P CA 0.113 63.162 63.100 -0.084 0.000 0.773 217 P CB 0.865 32.525 31.700 -0.067 0.000 0.879 218 L N 2.699 123.899 121.223 -0.039 0.000 2.262 218 L HA 0.572 4.904 4.340 -0.013 0.000 0.288 218 L C 0.798 177.715 176.870 0.079 0.000 1.035 218 L CA -0.736 54.128 54.840 0.039 0.000 0.820 218 L CB 0.952 43.009 42.059 -0.004 0.000 1.204 218 L HN 0.367 nan 8.230 nan 0.000 0.424 219 A N 2.001 124.915 122.820 0.157 0.000 2.271 219 A HA 0.296 4.608 4.320 -0.013 0.000 0.288 219 A C -0.282 177.343 177.584 0.069 0.000 1.094 219 A CA -0.490 51.612 52.037 0.109 0.000 0.828 219 A CB 0.211 19.290 19.000 0.131 0.000 1.091 219 A HN 0.729 nan 8.150 nan 0.000 0.493 220 H N -0.057 118.989 119.070 -0.040 0.000 3.192 220 H HA 0.249 4.797 4.556 -0.013 0.000 0.295 220 H C 1.462 176.748 175.328 -0.070 0.000 0.943 220 H CA 1.447 57.462 56.048 -0.055 0.000 1.416 220 H CB -0.156 29.592 29.762 -0.023 0.000 1.434 220 H HN 1.533 nan 8.280 nan 0.000 0.565 221 G N 3.608 112.140 108.800 -0.447 0.000 2.143 221 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.248 221 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.248 221 G C 0.310 175.018 174.900 -0.320 0.000 0.991 221 G CA 0.570 45.454 45.100 -0.359 0.000 0.689 221 G HN 1.034 nan 8.290 nan 0.000 0.522 222 S N -1.073 114.416 115.700 -0.352 0.000 2.687 222 S HA 0.837 5.299 4.470 -0.013 0.000 0.283 222 S C -0.360 174.020 174.600 -0.367 0.000 1.170 222 S CA -0.564 57.401 58.200 -0.391 0.000 1.008 222 S CB 2.562 65.586 63.200 -0.292 0.000 1.026 222 S HN 1.511 nan 8.310 nan 0.000 0.541 223 L N 1.703 122.663 121.223 -0.438 0.000 2.356 223 L HA 0.724 5.056 4.340 -0.013 0.000 0.277 223 L C -1.443 175.339 176.870 -0.147 0.000 0.996 223 L CA -0.878 53.821 54.840 -0.235 0.000 0.822 223 L CB 1.606 43.556 42.059 -0.180 0.000 1.256 223 L HN 0.814 nan 8.230 nan 0.000 0.413 224 L N 6.081 127.298 121.223 -0.010 0.000 2.294 224 L HA 0.567 4.899 4.340 -0.013 0.000 0.283 224 L C -0.884 176.045 176.870 0.099 0.000 1.015 224 L CA -0.241 54.651 54.840 0.086 0.000 0.831 224 L CB 1.124 43.167 42.059 -0.027 0.000 1.217 224 L HN 0.601 nan 8.230 nan 0.000 0.420 225 M N 6.265 125.970 119.600 0.174 0.000 2.105 225 M HA 0.315 4.788 4.480 -0.013 0.000 0.350 225 M C -0.611 175.750 176.300 0.103 0.000 1.308 225 M CA 0.236 55.614 55.300 0.130 0.000 1.108 225 M CB 0.884 33.524 32.600 0.068 0.000 1.622 225 M HN 0.595 nan 8.290 nan 0.000 0.468 226 M N 4.220 123.885 119.600 0.108 0.000 2.103 226 M HA 0.285 4.757 4.480 -0.013 0.000 0.350 226 M C -0.176 176.181 176.300 0.095 0.000 1.100 226 M CA -0.351 55.014 55.300 0.107 0.000 1.042 226 M CB 0.519 33.202 32.600 0.139 0.000 1.368 226 M HN 0.462 nan 8.290 nan 0.000 0.404 227 N N 0.465 119.194 118.700 0.050 0.000 2.458 227 N HA 0.216 4.948 4.740 -0.013 0.000 0.271 227 N C -0.606 174.956 175.510 0.086 0.000 1.210 227 N CA -0.492 52.596 53.050 0.063 0.000 0.978 227 N CB 0.587 39.083 38.487 0.015 0.000 1.206 227 N HN 0.521 nan 8.380 nan 0.000 0.536 228 H N 0.947 120.031 119.070 0.023 0.000 2.732 228 H HA 0.162 4.710 4.556 -0.013 0.000 0.351 228 H C -1.788 173.562 175.328 0.036 0.000 1.090 228 H CA -0.817 55.253 56.048 0.036 0.000 1.431 228 H CB 0.674 30.454 29.762 0.031 0.000 1.447 228 H HN 0.318 nan 8.280 nan 0.000 0.582 229 P HA 0.141 nan 4.420 nan 0.000 0.240 229 P C 0.439 177.678 177.300 -0.102 0.000 1.854 229 P CA -0.226 62.490 63.100 -0.640 0.000 1.081 229 P CB 0.385 31.734 31.700 -0.584 0.000 1.646 230 T N 0.440 114.975 114.554 -0.032 0.000 2.607 230 T HA -0.194 4.148 4.350 -0.013 0.000 0.267 230 T C 1.411 176.199 174.700 0.148 0.000 1.049 230 T CA 2.031 64.149 62.100 0.029 0.000 1.162 230 T CB -0.782 68.057 68.868 -0.048 0.000 0.863 230 T HN 0.335 nan 8.240 nan 0.000 0.424 231 N N 0.186 118.958 118.700 0.120 0.000 2.571 231 N HA 0.033 4.765 4.740 -0.013 0.000 0.189 231 N C 1.448 176.949 175.510 -0.014 0.000 1.154 231 N CA 0.505 53.622 53.050 0.111 0.000 0.907 231 N CB 0.091 38.673 38.487 0.159 0.000 0.977 231 N HN 0.330 nan 8.380 nan 0.000 0.449 232 T N -1.100 113.401 114.554 -0.087 0.000 2.983 232 T HA 0.050 4.392 4.350 -0.013 0.000 0.250 232 T C 1.141 175.598 174.700 -0.405 0.000 1.037 232 T CA 0.743 62.672 62.100 -0.284 0.000 1.142 232 T CB 0.047 68.647 68.868 -0.447 0.000 0.876 232 T HN 0.364 nan 8.240 nan 0.000 0.455 233 H N -1.941 117.104 119.070 -0.042 0.000 2.681 233 H HA 0.189 4.737 4.556 -0.014 0.000 0.268 233 H C -0.330 174.779 175.328 -0.366 0.000 0.967 233 H CA 0.049 55.980 56.048 -0.196 0.000 1.233 233 H CB 0.467 30.168 29.762 -0.101 0.000 1.445 233 H HN 0.289 nan 8.280 nan 0.000 0.494 234 W N 1.059 122.321 121.300 -0.065 0.000 2.529 234 W HA 0.353 5.008 4.660 -0.009 0.000 0.321 234 W C -0.672 175.895 176.519 0.080 0.000 1.047 234 W CA -0.832 56.548 57.345 0.057 0.000 1.216 234 W CB 0.493 30.021 29.460 0.114 0.000 1.357 234 W HN -0.095 nan 8.180 nan 0.000 0.489 235 Y N 3.492 123.941 120.300 0.248 0.000 2.307 235 Y HA 0.272 4.818 4.550 -0.007 0.000 0.324 235 Y C 1.092 177.110 175.900 0.197 0.000 1.238 235 Y CA -0.058 58.114 58.100 0.120 0.000 1.280 235 Y CB 0.894 39.352 38.460 -0.003 0.000 1.248 235 Y HN 0.350 nan 8.280 nan 0.000 0.508 236 H N -1.056 118.005 119.070 -0.015 0.000 2.928 236 H HA 0.795 5.344 4.556 -0.012 0.000 0.371 236 H C -1.437 173.645 175.328 -0.410 0.000 1.186 236 H CA -1.116 54.715 56.048 -0.363 0.000 1.134 236 H CB 1.791 31.195 29.762 -0.597 0.000 1.824 236 H HN 0.580 nan 8.280 nan 0.000 0.554 237 S N 1.403 116.826 115.700 -0.463 0.000 2.596 237 S HA 0.473 4.935 4.470 -0.013 0.000 0.270 237 S C -1.467 172.963 174.600 -0.284 0.000 1.155 237 S CA -1.054 57.007 58.200 -0.230 0.000 0.827 237 S CB 2.238 65.385 63.200 -0.088 0.000 1.130 237 S HN 0.502 nan 8.310 nan 0.000 0.467 238 L N 2.535 123.718 121.223 -0.066 0.000 2.337 238 L HA 0.569 4.902 4.340 -0.013 0.000 0.269 238 L C -2.521 174.338 176.870 -0.018 0.000 1.018 238 L CA -1.756 53.038 54.840 -0.076 0.000 0.876 238 L CB 1.380 43.338 42.059 -0.169 0.000 1.236 238 L HN 0.536 nan 8.230 nan 0.000 0.436 239 P HA 0.084 nan 4.420 nan 0.000 0.274 239 P C -0.313 176.965 177.300 -0.036 0.000 1.246 239 P CA -0.259 62.825 63.100 -0.026 0.000 0.795 239 P CB 0.958 32.627 31.700 -0.053 0.000 1.006 240 V N 3.339 123.190 119.914 -0.104 0.000 2.557 240 V HA -0.033 4.079 4.120 -0.013 0.000 0.301 240 V C 1.235 177.295 176.094 -0.056 0.000 1.026 240 V CA 0.789 63.027 62.300 -0.102 0.000 1.137 240 V CB -0.882 30.816 31.823 -0.208 0.000 0.917 240 V HN 0.437 nan 8.190 nan 0.000 0.484 241 R N 4.762 125.247 120.500 -0.026 0.000 2.443 241 R HA 0.280 4.612 4.340 -0.013 0.000 0.287 241 R C 0.845 177.141 176.300 -0.007 0.000 1.425 241 R CA -0.698 55.391 56.100 -0.019 0.000 1.300 241 R CB 1.178 31.468 30.300 -0.016 0.000 1.129 241 R HN 0.553 nan 8.270 nan 0.000 0.577 242 K N 1.203 121.596 120.400 -0.012 0.000 2.173 242 K HA -0.170 4.142 4.320 -0.013 0.000 0.207 242 K C 0.921 177.523 176.600 0.003 0.000 1.046 242 K CA 1.469 57.753 56.287 -0.004 0.000 0.929 242 K CB 0.299 32.793 32.500 -0.010 0.000 0.720 242 K HN 0.288 nan 8.250 nan 0.000 0.453 243 K N 0.347 120.746 120.400 -0.001 0.000 2.432 243 K HA 0.036 4.348 4.320 -0.013 0.000 0.196 243 K C 0.245 176.848 176.600 0.004 0.000 1.038 243 K CA 0.025 56.312 56.287 0.001 0.000 0.986 243 K CB 0.401 32.899 32.500 -0.003 0.000 0.782 243 K HN -0.156 nan 8.250 nan 0.000 0.485 244 V N 2.264 122.182 119.914 0.007 0.000 2.432 244 V HA 0.071 4.183 4.120 -0.013 0.000 0.271 244 V C 0.845 176.953 176.094 0.023 0.000 1.046 244 V CA 0.089 62.396 62.300 0.012 0.000 0.945 244 V CB 1.110 32.940 31.823 0.012 0.000 0.992 244 V HN 0.212 nan 8.190 nan 0.000 0.471 245 L N 3.792 125.027 121.223 0.021 0.000 2.701 245 L HA 0.454 4.787 4.340 -0.013 0.000 0.238 245 L C 1.160 178.053 176.870 0.038 0.000 1.106 245 L CA 0.271 55.128 54.840 0.028 0.000 0.898 245 L CB 0.242 42.314 42.059 0.020 0.000 1.188 245 L HN 0.696 nan 8.230 nan 0.000 0.508 246 A N 0.912 123.751 122.820 0.031 0.000 2.282 246 A HA 0.686 4.998 4.320 -0.013 0.000 0.319 246 A C -2.429 175.199 177.584 0.074 0.000 1.121 246 A CA -1.379 50.682 52.037 0.040 0.000 0.836 246 A CB 0.183 19.179 19.000 -0.007 0.000 1.146 246 A HN -0.160 nan 8.150 nan 0.000 0.494 247 P HA 0.396 nan 4.420 nan 0.000 0.276 247 P C -0.929 176.499 177.300 0.214 0.000 1.244 247 P CA -0.413 62.808 63.100 0.202 0.000 0.801 247 P CB 0.953 32.816 31.700 0.271 0.000 1.006 248 R N 0.866 121.542 120.500 0.293 0.000 2.628 248 R HA 0.552 4.885 4.340 -0.013 0.000 0.288 248 R C -1.805 174.765 176.300 0.450 0.000 0.980 248 R CA -0.815 55.479 56.100 0.323 0.000 0.891 248 R CB 1.739 32.196 30.300 0.262 0.000 1.188 248 R HN 0.238 nan 8.270 nan 0.000 0.450 249 V N 3.842 124.061 119.914 0.508 0.000 2.409 249 V HA 0.339 4.451 4.120 -0.013 0.000 0.291 249 V C -0.606 175.755 176.094 0.445 0.000 1.020 249 V CA -0.885 61.701 62.300 0.477 0.000 0.848 249 V CB 1.511 33.641 31.823 0.511 0.000 0.990 249 V HN 0.777 nan 8.190 nan 0.000 0.430 250 N N 4.156 123.085 118.700 0.382 0.000 2.362 250 N HA 0.708 5.441 4.740 -0.013 0.000 0.298 250 N C -1.465 174.180 175.510 0.224 0.000 1.048 250 N CA -0.433 52.800 53.050 0.306 0.000 0.858 250 N CB 1.580 40.273 38.487 0.344 0.000 1.218 250 N HN 0.512 nan 8.380 nan 0.000 0.488 251 L N 2.256 123.575 121.223 0.159 0.000 2.319 251 L HA 0.431 4.763 4.340 -0.013 0.000 0.281 251 L C -0.244 176.580 176.870 -0.076 0.000 1.005 251 L CA -0.634 54.192 54.840 -0.022 0.000 0.828 251 L CB 1.726 43.751 42.059 -0.058 0.000 1.227 251 L HN 0.646 nan 8.230 nan 0.000 0.415 252 T N -0.246 114.243 114.554 -0.109 0.000 2.853 252 T HA 0.568 4.910 4.350 -0.013 0.000 0.317 252 T C -0.196 174.424 174.700 -0.134 0.000 1.059 252 T CA -0.426 61.653 62.100 -0.034 0.000 0.954 252 T CB -0.235 68.687 68.868 0.090 0.000 0.994 252 T HN 0.036 nan 8.240 nan 0.000 0.479 253 F N 2.634 122.543 119.950 -0.068 0.000 2.443 253 F HA 0.583 5.102 4.527 -0.013 0.000 0.353 253 F C 1.249 177.079 175.800 0.050 0.000 1.101 253 F CA -0.552 57.373 58.000 -0.126 0.000 1.226 253 F CB 0.908 39.511 39.000 -0.663 0.000 1.140 253 F HN 0.400 nan 8.300 nan 0.000 0.557 254 R N 1.273 122.071 120.500 0.497 0.000 2.836 254 R HA 0.484 4.817 4.340 -0.013 0.000 0.269 254 R C -1.329 175.270 176.300 0.498 0.000 1.010 254 R CA -1.300 55.069 56.100 0.448 0.000 0.930 254 R CB 2.052 32.454 30.300 0.170 0.000 1.218 254 R HN 0.442 nan 8.270 nan 0.000 0.473 255 K N 1.946 122.527 120.400 0.301 0.000 2.339 255 K HA 0.408 4.720 4.320 -0.013 0.000 0.264 255 K C -0.923 175.730 176.600 0.089 0.000 0.986 255 K CA -0.478 55.924 56.287 0.191 0.000 0.866 255 K CB 0.826 33.384 32.500 0.097 0.000 1.103 255 K HN 0.350 nan 8.250 nan 0.000 0.441 256 I N 5.403 126.014 120.570 0.069 0.000 2.412 256 I HA 0.257 4.419 4.170 -0.013 0.000 0.296 256 I C 0.199 176.332 176.117 0.027 0.000 0.987 256 I CA -0.879 60.409 61.300 -0.020 0.000 1.180 256 I CB 1.383 39.280 38.000 -0.171 0.000 1.340 256 I HN 0.577 nan 8.210 nan 0.000 0.455 257 L N 5.571 126.806 121.223 0.019 0.000 2.416 257 L HA 0.162 4.494 4.340 -0.013 0.000 0.272 257 L C 0.234 177.124 176.870 0.034 0.000 1.161 257 L CA -0.435 54.422 54.840 0.029 0.000 0.845 257 L CB 0.411 42.485 42.059 0.025 0.000 1.119 257 L HN 0.329 nan 8.230 nan 0.000 0.464 258 L N 0.000 121.248 121.223 0.041 0.000 2.949 258 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 258 L CA 0.000 54.868 54.840 0.047 0.000 0.813 258 L CB 0.000 42.090 42.059 0.052 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502