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 1lb2_1_A DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVVYGT DATA SEQUENCE R 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.394 177.300 0.157 0.000 1.155 9 P CA 0.000 63.163 63.100 0.105 0.000 0.800 9 P CB 0.000 31.758 31.700 0.097 0.000 0.726 10 T N 0.469 115.139 114.554 0.193 0.000 2.851 10 T HA 0.048 4.398 4.350 -0.000 0.000 0.262 10 T C 1.955 176.907 174.700 0.420 0.000 1.043 10 T CA 1.351 63.649 62.100 0.329 0.000 1.140 10 T CB -0.419 68.636 68.868 0.312 0.000 0.872 10 T HN 0.170 nan 8.240 nan 0.000 0.446 11 L N 1.380 122.762 121.223 0.265 0.000 2.051 11 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 11 L C 2.650 179.650 176.870 0.217 0.000 1.076 11 L CA 1.584 56.552 54.840 0.212 0.000 0.758 11 L CB -0.325 41.801 42.059 0.112 0.000 0.890 11 L HN 0.136 nan 8.230 nan 0.000 0.433 12 E N -0.951 119.362 120.200 0.188 0.000 2.049 12 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 12 E C 1.633 178.331 176.600 0.164 0.000 1.007 12 E CA 1.756 58.239 56.400 0.139 0.000 0.809 12 E CB -0.815 28.960 29.700 0.125 0.000 0.749 12 E HN 0.705 nan 8.360 nan 0.000 0.450 13 W N 1.711 123.054 121.300 0.072 0.000 2.311 13 W HA -0.298 4.362 4.660 0.000 0.000 0.326 13 W C 2.226 178.827 176.519 0.136 0.000 1.239 13 W CA 2.046 59.441 57.345 0.084 0.000 1.258 13 W CB -1.176 28.366 29.460 0.136 0.000 1.165 13 W HN 0.094 nan 8.180 nan 0.000 0.466 14 F N 1.153 120.937 119.950 -0.277 0.000 2.045 14 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 14 F C 2.252 177.894 175.800 -0.263 0.000 1.114 14 F CA 2.958 60.665 58.000 -0.489 0.000 1.207 14 F CB -1.152 37.703 39.000 -0.242 0.000 0.964 14 F HN -0.023 nan 8.300 nan 0.000 0.486 15 L N 0.456 121.378 121.223 -0.503 0.000 2.043 15 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 15 L C 2.780 179.406 176.870 -0.406 0.000 1.075 15 L CA 1.756 56.281 54.840 -0.525 0.000 0.752 15 L CB -1.133 40.819 42.059 -0.179 0.000 0.891 15 L HN 0.456 nan 8.230 nan 0.000 0.432 16 S N -1.618 113.886 115.700 -0.327 0.000 2.488 16 S HA -0.223 4.247 4.470 -0.000 0.000 0.246 16 S C 1.628 175.943 174.600 -0.475 0.000 0.992 16 S CA 1.106 59.101 58.200 -0.342 0.000 0.963 16 S CB -0.538 62.461 63.200 -0.335 0.000 0.754 16 S HN 0.506 nan 8.310 nan 0.000 0.519 17 H N -0.654 118.219 119.070 -0.329 0.000 2.705 17 H HA 0.381 4.937 4.556 -0.000 0.000 0.269 17 H C 0.354 175.518 175.328 -0.273 0.000 0.998 17 H CA -0.278 55.603 56.048 -0.278 0.000 1.193 17 H CB -0.039 29.522 29.762 -0.335 0.000 1.485 17 H HN 0.432 nan 8.280 nan 0.000 0.521 18 C N 0.963 120.097 119.300 -0.278 0.000 2.382 18 C HA 0.232 4.692 4.460 -0.000 0.000 0.363 18 C C 1.029 175.968 174.990 -0.085 0.000 1.213 18 C CA -0.712 58.174 59.018 -0.221 0.000 2.363 18 C CB 1.350 28.875 27.740 -0.357 0.000 2.397 18 C HN 0.510 nan 8.230 nan 0.000 0.573 19 H N 0.879 119.870 119.070 -0.132 0.000 2.482 19 H HA 0.634 5.190 4.556 -0.000 0.000 0.344 19 H C -1.117 174.165 175.328 -0.075 0.000 1.151 19 H CA -0.352 55.637 56.048 -0.098 0.000 1.300 19 H CB 0.695 30.398 29.762 -0.098 0.000 1.494 19 H HN 0.582 nan 8.280 nan 0.000 0.542 20 I N 3.372 123.508 120.570 -0.724 0.000 2.545 20 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 20 I C -0.904 174.932 176.117 -0.469 0.000 1.040 20 I CA -0.603 60.431 61.300 -0.443 0.000 1.068 20 I CB 1.851 39.730 38.000 -0.201 0.000 1.251 20 I HN 0.596 nan 8.210 nan 0.000 0.424 21 H N 5.504 124.391 119.070 -0.306 0.000 2.851 21 H HA 0.506 5.062 4.556 -0.000 0.000 0.372 21 H C -1.432 173.865 175.328 -0.050 0.000 1.158 21 H CA -0.984 54.941 56.048 -0.206 0.000 1.159 21 H CB 1.983 31.630 29.762 -0.190 0.000 1.757 21 H HN 0.386 nan 8.280 nan 0.000 0.546 22 K N 3.563 123.869 120.400 -0.156 0.000 2.185 22 K HA 0.296 4.616 4.320 -0.000 0.000 0.269 22 K C -1.169 175.138 176.600 -0.488 0.000 0.987 22 K CA -0.582 55.591 56.287 -0.189 0.000 0.865 22 K CB 1.101 33.560 32.500 -0.068 0.000 1.090 22 K HN 0.394 nan 8.250 nan 0.000 0.450 23 Y N 3.744 123.874 120.300 -0.283 0.000 2.328 23 Y HA 0.229 4.779 4.550 -0.000 0.000 0.337 23 Y C -2.006 173.827 175.900 -0.112 0.000 0.966 23 Y CA -2.521 55.445 58.100 -0.223 0.000 1.136 23 Y CB 1.238 39.609 38.460 -0.149 0.000 1.170 23 Y HN 0.468 nan 8.280 nan 0.000 0.470 24 P HA -0.010 nan 4.420 nan 0.000 0.271 24 P C 0.089 177.416 177.300 0.044 0.000 1.216 24 P CA -0.073 63.042 63.100 0.025 0.000 0.776 24 P CB 1.392 33.097 31.700 0.008 0.000 0.881 25 S N 2.551 118.263 115.700 0.020 0.000 2.599 25 S HA -0.094 4.376 4.470 -0.000 0.000 0.303 25 S C 0.825 175.435 174.600 0.018 0.000 1.267 25 S CA 0.752 58.958 58.200 0.010 0.000 1.055 25 S CB -0.742 62.454 63.200 -0.007 0.000 0.790 25 S HN 0.544 nan 8.310 nan 0.000 0.500 26 K N 0.120 120.528 120.400 0.014 0.000 3.583 26 K HA -0.154 4.166 4.320 -0.000 0.000 0.287 26 K C 0.239 176.866 176.600 0.045 0.000 1.269 26 K CA 1.062 57.359 56.287 0.018 0.000 0.998 26 K CB -2.321 30.185 32.500 0.010 0.000 1.284 26 K HN 0.822 nan 8.250 nan 0.000 0.472 27 S N 0.321 116.067 115.700 0.077 0.000 2.614 27 S HA 0.363 4.833 4.470 -0.000 0.000 0.265 27 S C 0.288 174.974 174.600 0.142 0.000 1.303 27 S CA -0.498 57.781 58.200 0.132 0.000 1.000 27 S CB 1.593 64.911 63.200 0.197 0.000 0.935 27 S HN 0.109 nan 8.310 nan 0.000 0.551 28 T N 2.492 117.160 114.554 0.190 0.000 2.749 28 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 28 T C 0.699 175.498 174.700 0.164 0.000 0.970 28 T CA -0.539 61.665 62.100 0.173 0.000 0.980 28 T CB 0.854 69.866 68.868 0.240 0.000 0.924 28 T HN 0.407 nan 8.240 nan 0.000 0.456 29 L N 3.217 124.414 121.223 -0.044 0.000 2.084 29 L HA 0.287 4.627 4.340 -0.000 0.000 0.202 29 L C 0.673 177.473 176.870 -0.117 0.000 1.074 29 L CA 1.148 55.845 54.840 -0.238 0.000 0.757 29 L CB -0.137 41.604 42.059 -0.529 0.000 0.918 29 L HN 0.555 nan 8.230 nan 0.000 0.444 30 I N -0.614 119.875 120.570 -0.135 0.000 2.404 30 I HA 0.232 4.401 4.170 -0.000 0.000 0.293 30 I C -0.501 175.585 176.117 -0.051 0.000 0.992 30 I CA -0.449 60.764 61.300 -0.145 0.000 1.149 30 I CB 1.172 39.041 38.000 -0.219 0.000 1.315 30 I HN 0.170 nan 8.210 nan 0.000 0.446 31 H N 6.715 125.648 119.070 -0.228 0.000 2.673 31 H HA 0.187 4.743 4.556 -0.000 0.000 0.293 31 H C -0.091 174.781 175.328 -0.759 0.000 1.065 31 H CA -0.486 55.282 56.048 -0.466 0.000 1.236 31 H CB 0.968 30.569 29.762 -0.270 0.000 1.389 31 H HN 0.686 nan 8.280 nan 0.000 0.481 32 Q N 3.129 122.237 119.800 -1.153 0.000 2.398 32 Q HA 0.008 4.348 4.340 -0.000 0.000 0.329 32 Q C 0.671 176.375 176.000 -0.493 0.000 1.079 32 Q CA 1.648 56.949 55.803 -0.837 0.000 1.041 32 Q CB 0.093 28.177 28.738 -1.091 0.000 1.084 32 Q HN 1.073 nan 8.270 nan 0.000 0.386 33 G N 3.103 111.763 108.800 -0.233 0.000 2.313 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 33 G C -0.220 174.623 174.900 -0.095 0.000 1.023 33 G CA 0.107 45.134 45.100 -0.122 0.000 0.626 33 G HN 0.670 nan 8.290 nan 0.000 0.503 34 E N 1.232 121.362 120.200 -0.117 0.000 2.409 34 E HA 0.363 4.713 4.350 -0.000 0.000 0.257 34 E C 0.190 176.753 176.600 -0.062 0.000 1.150 34 E CA -0.193 56.142 56.400 -0.108 0.000 0.942 34 E CB 0.565 30.185 29.700 -0.134 0.000 0.979 34 E HN 0.244 nan 8.360 nan 0.000 0.447 35 K N 0.894 121.267 120.400 -0.044 0.000 2.436 35 K HA 0.110 4.430 4.320 -0.000 0.000 0.282 35 K C -0.608 175.990 176.600 -0.004 0.000 1.044 35 K CA -0.234 56.045 56.287 -0.012 0.000 1.028 35 K CB 0.565 33.061 32.500 -0.007 0.000 0.919 35 K HN 0.442 nan 8.250 nan 0.000 0.474 36 A N 4.363 127.206 122.820 0.039 0.000 2.310 36 A HA 0.126 4.446 4.320 -0.000 0.000 0.300 36 A C 0.172 177.810 177.584 0.090 0.000 1.269 36 A CA -0.253 51.825 52.037 0.068 0.000 0.909 36 A CB 0.064 19.177 19.000 0.189 0.000 1.144 36 A HN 0.908 nan 8.150 nan 0.000 0.540 37 E N 1.274 121.377 120.200 -0.162 0.000 2.639 37 E HA 0.091 4.441 4.350 -0.000 0.000 0.225 37 E C -0.384 175.818 176.600 -0.662 0.000 0.921 37 E CA 0.205 56.476 56.400 -0.215 0.000 1.184 37 E CB 1.025 30.692 29.700 -0.055 0.000 1.160 37 E HN 0.610 nan 8.360 nan 0.000 0.547 38 T N 1.252 115.346 114.554 -0.768 0.000 2.908 38 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 38 T C -1.138 173.262 174.700 -0.499 0.000 1.034 38 T CA -0.651 61.132 62.100 -0.528 0.000 1.010 38 T CB 2.150 71.016 68.868 -0.003 0.000 1.068 38 T HN -0.049 nan 8.240 nan 0.000 0.481 39 L N 2.173 123.329 121.223 -0.112 0.000 2.334 39 L HA 0.667 5.007 4.340 -0.000 0.000 0.276 39 L C -1.702 175.440 176.870 0.452 0.000 1.014 39 L CA -0.563 54.406 54.840 0.215 0.000 0.815 39 L CB 0.812 42.915 42.059 0.074 0.000 1.268 39 L HN 0.710 nan 8.230 nan 0.000 0.428 40 Y N 3.575 123.953 120.300 0.130 0.000 2.562 40 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 40 Y C -1.358 174.704 175.900 0.269 0.000 1.025 40 Y CA -0.957 57.239 58.100 0.160 0.000 1.082 40 Y CB 2.172 40.663 38.460 0.052 0.000 1.264 40 Y HN 0.609 nan 8.280 nan 0.000 0.478 41 Y N 2.268 122.690 120.300 0.203 0.000 2.396 41 Y HA 0.505 5.055 4.550 0.000 0.000 0.332 41 Y C -1.301 174.593 175.900 -0.011 0.000 1.034 41 Y CA -1.086 57.011 58.100 -0.005 0.000 1.057 41 Y CB 1.080 39.537 38.460 -0.004 0.000 1.220 41 Y HN 0.492 nan 8.280 nan 0.000 0.440 42 I N 7.666 127.853 120.570 -0.639 0.000 2.347 42 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 42 I C 0.533 176.366 176.117 -0.474 0.000 1.090 42 I CA -0.097 60.948 61.300 -0.425 0.000 1.314 42 I CB 0.857 38.657 38.000 -0.332 0.000 1.423 42 I HN 0.660 nan 8.210 nan 0.000 0.503 43 V N 5.708 125.525 119.914 -0.161 0.000 2.302 43 V HA -0.028 4.092 4.120 -0.000 0.000 0.243 43 V C 0.975 177.036 176.094 -0.056 0.000 1.036 43 V CA 1.400 63.678 62.300 -0.038 0.000 1.020 43 V CB -0.414 31.443 31.823 0.056 0.000 0.657 43 V HN 0.647 nan 8.190 nan 0.000 0.453 44 K N -1.359 119.009 120.400 -0.054 0.000 2.464 44 K HA 0.569 4.889 4.320 -0.000 0.000 0.253 44 K C -0.207 176.359 176.600 -0.056 0.000 0.933 44 K CA 0.282 56.542 56.287 -0.046 0.000 0.801 44 K CB 2.346 34.833 32.500 -0.021 0.000 1.271 44 K HN 0.402 nan 8.250 nan 0.000 0.430 45 G N 0.650 109.414 108.800 -0.059 0.000 2.498 45 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.651 45 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.651 45 G C -1.185 173.666 174.900 -0.082 0.000 1.284 45 G CA -0.433 44.629 45.100 -0.063 0.000 0.950 45 G HN 0.749 nan 8.290 nan 0.000 0.511 46 S N -2.130 113.517 115.700 -0.088 0.000 2.627 46 S HA 0.921 5.391 4.470 -0.000 0.000 0.283 46 S C -0.783 173.757 174.600 -0.100 0.000 1.127 46 S CA -0.070 58.068 58.200 -0.104 0.000 0.863 46 S CB 2.253 65.370 63.200 -0.138 0.000 1.121 46 S HN 2.317 nan 8.310 nan 0.000 0.479 47 V N -0.559 119.303 119.914 -0.086 0.000 3.232 47 V HA 0.885 5.005 4.120 -0.000 0.000 0.303 47 V C -1.523 174.580 176.094 0.015 0.000 1.311 47 V CA -0.327 61.939 62.300 -0.056 0.000 1.061 47 V CB 2.182 33.965 31.823 -0.067 0.000 1.085 47 V HN 1.663 nan 8.190 nan 0.000 0.447 48 A N 2.804 125.658 122.820 0.057 0.000 2.335 48 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 48 A C -1.110 176.538 177.584 0.108 0.000 1.118 48 A CA -0.456 51.687 52.037 0.177 0.000 0.757 48 A CB 1.541 20.683 19.000 0.236 0.000 1.188 48 A HN 0.943 nan 8.150 nan 0.000 0.460 49 V N 3.668 123.639 119.914 0.095 0.000 2.461 49 V HA 0.553 4.673 4.120 -0.000 0.000 0.275 49 V C -0.208 175.917 176.094 0.051 0.000 1.047 49 V CA 0.026 62.362 62.300 0.060 0.000 0.955 49 V CB 0.342 32.187 31.823 0.036 0.000 0.988 49 V HN 0.937 nan 8.190 nan 0.000 0.471 50 L N 4.872 126.142 121.223 0.078 0.000 2.622 50 L HA 0.830 5.170 4.340 -0.000 0.000 0.258 50 L C -0.769 176.173 176.870 0.120 0.000 0.996 50 L CA -0.881 53.989 54.840 0.050 0.000 0.858 50 L CB 2.020 44.079 42.059 -0.000 0.000 1.449 50 L HN 0.615 nan 8.230 nan 0.000 0.411 51 I N -1.776 118.836 120.570 0.069 0.000 2.828 51 I HA 0.766 4.936 4.170 -0.000 0.000 0.302 51 I C -1.016 175.108 176.117 0.013 0.000 1.101 51 I CA -0.764 60.614 61.300 0.130 0.000 1.031 51 I CB 2.439 40.500 38.000 0.101 0.000 1.231 51 I HN 0.739 nan 8.210 nan 0.000 0.427 52 K N 1.974 122.386 120.400 0.020 0.000 2.313 52 K HA 0.488 4.808 4.320 -0.000 0.000 0.235 52 K C -1.229 175.377 176.600 0.009 0.000 1.035 52 K CA -0.793 55.462 56.287 -0.054 0.000 0.868 52 K CB 1.236 33.640 32.500 -0.160 0.000 1.232 52 K HN 0.769 nan 8.250 nan 0.000 0.459 53 D N -0.604 119.790 120.400 -0.011 0.000 2.592 53 D HA 0.018 4.658 4.640 -0.000 0.000 0.259 53 D C 0.834 177.141 176.300 0.011 0.000 1.144 53 D CA -0.498 53.506 54.000 0.006 0.000 1.080 53 D CB 0.291 41.087 40.800 -0.007 0.000 1.225 53 D HN 0.538 nan 8.370 nan 0.000 0.619 54 E N 0.859 121.068 120.200 0.015 0.000 2.035 54 E HA -0.327 4.023 4.350 -0.000 0.000 0.204 54 E C 1.403 178.007 176.600 0.007 0.000 1.025 54 E CA 1.664 58.075 56.400 0.018 0.000 0.835 54 E CB -0.863 28.845 29.700 0.014 0.000 0.764 54 E HN 0.568 nan 8.360 nan 0.000 0.457 55 E N 0.363 120.560 120.200 -0.004 0.000 2.097 55 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 55 E C 1.435 178.019 176.600 -0.026 0.000 1.000 55 E CA 2.017 58.409 56.400 -0.013 0.000 0.804 55 E CB -0.396 29.294 29.700 -0.017 0.000 0.740 55 E HN 0.652 nan 8.360 nan 0.000 0.454 56 G N -0.570 108.208 108.800 -0.038 0.000 2.273 56 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.162 56 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.162 56 G C 0.012 174.857 174.900 -0.092 0.000 1.006 56 G CA -0.182 44.874 45.100 -0.073 0.000 0.704 56 G HN 0.116 nan 8.290 nan 0.000 0.487 57 K N 1.652 122.012 120.400 -0.066 0.000 2.419 57 K HA 0.203 4.523 4.320 -0.000 0.000 0.282 57 K C 0.429 176.980 176.600 -0.081 0.000 1.056 57 K CA 0.195 56.443 56.287 -0.066 0.000 1.035 57 K CB 0.187 32.660 32.500 -0.046 0.000 0.921 57 K HN 0.524 nan 8.250 nan 0.000 0.472 58 E N 3.025 123.165 120.200 -0.101 0.000 2.349 58 E HA 0.164 4.514 4.350 -0.000 0.000 0.262 58 E C -0.322 176.233 176.600 -0.075 0.000 1.088 58 E CA -0.448 55.885 56.400 -0.111 0.000 0.899 58 E CB 0.926 30.544 29.700 -0.137 0.000 1.044 58 E HN 0.384 nan 8.360 nan 0.000 0.420 59 M N 2.119 121.679 119.600 -0.066 0.000 2.149 59 M HA 0.312 4.792 4.480 -0.000 0.000 0.273 59 M C -1.885 174.380 176.300 -0.058 0.000 0.972 59 M CA -0.090 55.176 55.300 -0.056 0.000 0.984 59 M CB 0.982 33.556 32.600 -0.043 0.000 1.699 59 M HN 0.417 nan 8.290 nan 0.000 0.462 60 I N 5.857 126.382 120.570 -0.076 0.000 2.505 60 I HA -0.010 4.160 4.170 -0.000 0.000 0.287 60 I C 0.840 176.885 176.117 -0.119 0.000 1.104 60 I CA -0.093 61.147 61.300 -0.100 0.000 1.387 60 I CB 0.744 38.646 38.000 -0.163 0.000 1.404 60 I HN 0.831 nan 8.210 nan 0.000 0.528 61 L N 4.439 125.614 121.223 -0.080 0.000 2.162 61 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 61 L C 0.884 177.696 176.870 -0.097 0.000 1.086 61 L CA 1.201 56.000 54.840 -0.069 0.000 0.778 61 L CB 0.302 42.347 42.059 -0.023 0.000 0.928 61 L HN 0.737 nan 8.230 nan 0.000 0.446 62 S N -2.598 113.036 115.700 -0.110 0.000 2.622 62 S HA 0.352 4.822 4.470 -0.000 0.000 0.275 62 S C -1.881 172.706 174.600 -0.022 0.000 1.112 62 S CA -0.615 57.517 58.200 -0.113 0.000 0.837 62 S CB 0.823 64.003 63.200 -0.032 0.000 1.082 62 S HN -0.005 nan 8.310 nan 0.000 0.456 63 Y N 1.973 122.263 120.300 -0.016 0.000 2.335 63 Y HA 0.647 5.197 4.550 -0.000 0.000 0.338 63 Y C -0.076 175.810 175.900 -0.024 0.000 0.977 63 Y CA -1.174 56.913 58.100 -0.022 0.000 1.114 63 Y CB 1.391 39.837 38.460 -0.023 0.000 1.182 63 Y HN 0.558 nan 8.280 nan 0.000 0.463 64 L N 4.686 125.987 121.223 0.130 0.000 2.341 64 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 64 L C -0.146 176.716 176.870 -0.012 0.000 1.005 64 L CA -0.658 54.208 54.840 0.043 0.000 0.818 64 L CB 1.544 43.613 42.059 0.017 0.000 1.259 64 L HN 0.655 nan 8.230 nan 0.000 0.418 65 N N 1.268 119.949 118.700 -0.032 0.000 2.776 65 N HA 0.248 4.987 4.740 -0.000 0.000 0.319 65 N C -0.812 174.629 175.510 -0.115 0.000 1.316 65 N CA -0.762 52.248 53.050 -0.066 0.000 0.890 65 N CB 0.740 39.202 38.487 -0.043 0.000 1.165 65 N HN 0.569 nan 8.380 nan 0.000 0.596 66 Q N -0.846 118.881 119.800 -0.120 0.000 2.392 66 Q HA 0.347 4.687 4.340 -0.000 0.000 0.262 66 Q C 0.561 176.437 176.000 -0.207 0.000 1.003 66 Q CA 0.297 55.990 55.803 -0.184 0.000 0.888 66 Q CB 0.602 29.266 28.738 -0.123 0.000 1.260 66 Q HN 0.837 nan 8.270 nan 0.000 0.435 67 G N 1.707 110.269 108.800 -0.396 0.000 2.254 67 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.225 67 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.225 67 G C -0.340 174.339 174.900 -0.368 0.000 1.003 67 G CA 0.074 44.998 45.100 -0.292 0.000 0.622 67 G HN 0.714 nan 8.290 nan 0.000 0.507 68 D N 0.235 120.416 120.400 -0.365 0.000 2.313 68 D HA 0.584 5.224 4.640 -0.000 0.000 0.247 68 D C 0.177 176.306 176.300 -0.286 0.000 1.094 68 D CA 0.075 53.958 54.000 -0.195 0.000 0.925 68 D CB 0.737 41.489 40.800 -0.079 0.000 1.188 68 D HN 0.096 nan 8.370 nan 0.000 0.430 69 F N 0.379 120.348 119.950 0.033 0.000 2.403 69 F HA 0.484 5.011 4.527 -0.000 0.000 0.326 69 F C 0.606 176.432 175.800 0.043 0.000 1.081 69 F CA -0.586 57.474 58.000 0.100 0.000 1.041 69 F CB 0.981 40.042 39.000 0.103 0.000 1.234 69 F HN 0.035 nan 8.300 nan 0.000 0.503 70 I N 0.005 120.739 120.570 0.274 0.000 2.722 70 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 70 I C 0.238 176.395 176.117 0.067 0.000 1.161 70 I CA -1.264 60.099 61.300 0.105 0.000 1.032 70 I CB 1.866 39.859 38.000 -0.013 0.000 1.244 70 I HN 0.702 nan 8.210 nan 0.000 0.421 71 G N 3.371 112.175 108.800 0.007 0.000 2.272 71 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.280 71 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.280 71 G C 0.666 175.673 174.900 0.178 0.000 1.067 71 G CA 0.572 45.679 45.100 0.013 0.000 0.902 71 G HN 0.924 nan 8.290 nan 0.000 0.500 72 E N -0.310 119.978 120.200 0.148 0.000 2.250 72 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 72 E C 2.559 179.224 176.600 0.109 0.000 0.986 72 E CA 0.616 57.088 56.400 0.121 0.000 0.849 72 E CB -0.471 29.267 29.700 0.064 0.000 0.797 72 E HN 0.574 nan 8.360 nan 0.000 0.482 73 L N 1.243 122.542 121.223 0.127 0.000 2.129 73 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 73 L C 2.623 179.545 176.870 0.086 0.000 1.087 73 L CA 1.551 56.466 54.840 0.125 0.000 0.757 73 L CB -0.840 41.267 42.059 0.080 0.000 0.896 73 L HN 0.264 nan 8.230 nan 0.000 0.434 74 G N 0.061 108.912 108.800 0.085 0.000 2.422 74 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 74 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 74 G C 1.582 176.203 174.900 -0.464 0.000 1.140 74 G CA 0.463 45.587 45.100 0.039 0.000 0.775 74 G HN 0.242 nan 8.290 nan 0.000 0.545 75 L N -0.185 120.352 121.223 -1.144 0.000 2.089 75 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 75 L C 2.332 178.603 176.870 -0.998 0.000 1.079 75 L CA 1.818 55.736 54.840 -1.535 0.000 0.758 75 L CB -0.403 40.823 42.059 -1.389 0.000 0.891 75 L HN 0.253 nan 8.230 nan 0.000 0.433 76 F N -0.953 118.840 119.950 -0.261 0.000 2.387 76 F HA 0.147 4.674 4.527 -0.000 0.000 0.294 76 F C 1.355 177.096 175.800 -0.097 0.000 1.093 76 F CA 0.370 58.285 58.000 -0.140 0.000 1.420 76 F CB -0.173 38.769 39.000 -0.097 0.000 1.086 76 F HN 0.089 nan 8.300 nan 0.000 0.531 77 E N 1.236 121.463 120.200 0.046 0.000 2.158 77 E HA 0.082 4.432 4.350 -0.000 0.000 0.271 77 E C -0.419 176.179 176.600 -0.004 0.000 0.911 77 E CA -0.579 55.839 56.400 0.030 0.000 0.767 77 E CB 0.933 30.660 29.700 0.046 0.000 1.120 77 E HN -0.116 nan 8.360 nan 0.000 0.405 78 E N 2.726 122.928 120.200 0.004 0.000 2.414 78 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 78 E C -0.051 176.567 176.600 0.031 0.000 1.000 78 E CA 0.945 57.355 56.400 0.016 0.000 0.914 78 E CB 0.691 30.402 29.700 0.018 0.000 0.948 78 E HN 0.842 nan 8.360 nan 0.000 0.444 79 G N 4.316 113.145 108.800 0.050 0.000 2.374 79 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.289 79 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.289 79 G C -0.030 174.894 174.900 0.040 0.000 1.004 79 G CA 0.712 45.840 45.100 0.047 0.000 1.292 79 G HN 0.525 nan 8.290 nan 0.000 0.502 80 Q N -0.542 119.290 119.800 0.053 0.000 2.486 80 Q HA 0.685 5.025 4.340 -0.000 0.000 0.274 80 Q C 0.028 176.050 176.000 0.036 0.000 1.076 80 Q CA -0.979 54.848 55.803 0.039 0.000 0.872 80 Q CB 1.728 30.491 28.738 0.042 0.000 1.383 80 Q HN 0.557 nan 8.270 nan 0.000 0.478 81 E N 0.690 120.900 120.200 0.017 0.000 2.222 81 E HA 0.339 4.689 4.350 -0.000 0.000 0.267 81 E C -0.819 175.773 176.600 -0.013 0.000 0.963 81 E CA -1.013 55.384 56.400 -0.006 0.000 0.837 81 E CB 1.166 30.852 29.700 -0.023 0.000 1.183 81 E HN 0.115 nan 8.360 nan 0.000 0.403 82 R N 1.134 121.606 120.500 -0.046 0.000 2.538 82 R HA -0.028 4.312 4.340 -0.000 0.000 0.282 82 R C 1.053 177.309 176.300 -0.072 0.000 1.009 82 R CA 0.203 56.265 56.100 -0.064 0.000 1.063 82 R CB 0.179 30.403 30.300 -0.126 0.000 0.945 82 R HN 0.722 nan 8.270 nan 0.000 0.414 83 S N 0.981 116.659 115.700 -0.037 0.000 2.474 83 S HA 0.073 4.543 4.470 -0.000 0.000 0.235 83 S C 0.737 175.323 174.600 -0.023 0.000 0.997 83 S CA 0.504 58.691 58.200 -0.022 0.000 0.949 83 S CB 0.171 63.372 63.200 0.002 0.000 0.766 83 S HN 0.781 nan 8.310 nan 0.000 0.517 84 A N -0.765 122.023 122.820 -0.054 0.000 2.522 84 A HA 0.531 4.851 4.320 -0.000 0.000 0.291 84 A C -1.833 175.734 177.584 -0.029 0.000 1.039 84 A CA -1.178 50.864 52.037 0.008 0.000 0.643 84 A CB -0.313 18.734 19.000 0.079 0.000 1.310 84 A HN 0.331 nan 8.150 nan 0.000 0.436 85 W N -0.074 121.186 121.300 -0.067 0.000 2.237 85 W HA 0.556 5.216 4.660 -0.000 0.000 0.335 85 W C -0.142 176.331 176.519 -0.076 0.000 1.230 85 W CA -0.276 57.014 57.345 -0.091 0.000 1.253 85 W CB 1.079 30.464 29.460 -0.124 0.000 1.129 85 W HN 0.389 nan 8.180 nan 0.000 0.590 86 V N 3.370 123.375 119.914 0.152 0.000 2.419 86 V HA 0.360 4.479 4.120 -0.000 0.000 0.287 86 V C -0.201 175.913 176.094 0.033 0.000 1.017 86 V CA -1.258 61.070 62.300 0.047 0.000 0.844 86 V CB 0.931 32.721 31.823 -0.054 0.000 1.011 86 V HN 0.541 nan 8.190 nan 0.000 0.429 87 R N 3.287 123.811 120.500 0.041 0.000 2.407 87 R HA 0.759 5.099 4.340 -0.000 0.000 0.303 87 R C 0.249 176.543 176.300 -0.010 0.000 0.981 87 R CA -0.433 55.681 56.100 0.024 0.000 0.905 87 R CB 1.597 31.911 30.300 0.022 0.000 1.099 87 R HN 0.796 nan 8.270 nan 0.000 0.459 88 A N 4.093 126.902 122.820 -0.018 0.000 2.505 88 A HA 0.021 4.341 4.320 -0.000 0.000 0.271 88 A C 0.992 178.554 177.584 -0.037 0.000 1.112 88 A CA 0.152 52.169 52.037 -0.032 0.000 0.781 88 A CB 0.184 19.187 19.000 0.005 0.000 1.059 88 A HN 1.003 nan 8.150 nan 0.000 0.508 89 K N 1.632 121.991 120.400 -0.068 0.000 2.103 89 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 89 K C 0.878 177.426 176.600 -0.085 0.000 1.052 89 K CA 1.709 57.934 56.287 -0.103 0.000 0.945 89 K CB 0.010 32.393 32.500 -0.194 0.000 0.722 89 K HN 0.891 nan 8.250 nan 0.000 0.443 90 T N -3.626 110.886 114.554 -0.069 0.000 2.778 90 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 90 T C -0.835 173.848 174.700 -0.029 0.000 1.144 90 T CA -0.809 61.261 62.100 -0.051 0.000 1.010 90 T CB 1.394 70.226 68.868 -0.060 0.000 1.325 90 T HN 0.069 nan 8.240 nan 0.000 0.515 91 A N 0.238 123.047 122.820 -0.018 0.000 2.425 91 A HA 0.624 4.944 4.320 -0.000 0.000 0.249 91 A C 0.700 178.280 177.584 -0.006 0.000 1.084 91 A CA -0.199 51.837 52.037 -0.002 0.000 0.781 91 A CB -1.288 17.709 19.000 -0.004 0.000 1.019 91 A HN 1.911 nan 8.150 nan 0.000 0.490 92 C N 0.762 120.070 119.300 0.013 0.000 3.171 92 C HA 0.728 5.188 4.460 -0.000 0.000 0.336 92 C C -0.705 174.303 174.990 0.031 0.000 1.198 92 C CA -0.846 58.172 59.018 0.001 0.000 1.319 92 C CB 0.465 28.186 27.740 -0.030 0.000 1.682 92 C HN 0.999 nan 8.230 nan 0.000 0.497 93 E N 1.176 121.383 120.200 0.012 0.000 2.259 93 E HA 0.671 5.021 4.350 -0.000 0.000 0.281 93 E C -1.016 175.603 176.600 0.031 0.000 1.027 93 E CA -0.359 56.057 56.400 0.026 0.000 0.838 93 E CB 1.183 30.888 29.700 0.008 0.000 1.066 93 E HN 0.652 nan 8.360 nan 0.000 0.401 94 V N 3.083 123.043 119.914 0.076 0.000 2.638 94 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 94 V C -0.395 175.729 176.094 0.050 0.000 1.052 94 V CA -0.897 61.450 62.300 0.077 0.000 0.885 94 V CB 1.634 33.532 31.823 0.125 0.000 0.999 94 V HN 0.837 nan 8.190 nan 0.000 0.424 95 A N 4.287 127.154 122.820 0.077 0.000 2.309 95 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 95 A C -0.067 177.487 177.584 -0.050 0.000 1.165 95 A CA -0.456 51.592 52.037 0.018 0.000 0.821 95 A CB 0.429 19.485 19.000 0.095 0.000 1.102 95 A HN 0.869 nan 8.150 nan 0.000 0.500 96 E N 1.587 121.691 120.200 -0.161 0.000 2.277 96 E HA 0.768 5.118 4.350 -0.000 0.000 0.266 96 E C -1.323 175.204 176.600 -0.121 0.000 0.901 96 E CA -0.655 55.575 56.400 -0.283 0.000 0.782 96 E CB 2.308 31.731 29.700 -0.462 0.000 1.228 96 E HN 0.526 nan 8.360 nan 0.000 0.424 97 I N 1.436 121.960 120.570 -0.078 0.000 2.710 97 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 97 I C -0.288 175.837 176.117 0.013 0.000 1.318 97 I CA -0.813 60.490 61.300 0.005 0.000 1.045 97 I CB 2.426 40.494 38.000 0.114 0.000 1.307 97 I HN 0.632 nan 8.210 nan 0.000 0.424 98 S N 4.621 120.333 115.700 0.019 0.000 2.552 98 S HA 0.076 4.545 4.470 -0.000 0.000 0.289 98 S C 0.919 175.601 174.600 0.137 0.000 1.304 98 S CA 0.009 58.218 58.200 0.015 0.000 1.063 98 S CB 0.507 63.724 63.200 0.028 0.000 0.848 98 S HN 0.494 nan 8.310 nan 0.000 0.499 99 Y N 2.379 122.720 120.300 0.069 0.000 2.193 99 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 99 Y C 2.379 178.339 175.900 0.100 0.000 1.166 99 Y CA 1.506 59.650 58.100 0.074 0.000 1.181 99 Y CB -0.843 37.623 38.460 0.010 0.000 0.976 99 Y HN 0.859 nan 8.280 nan 0.000 0.520 100 K N 0.743 121.275 120.400 0.221 0.000 1.971 100 K HA -0.257 4.063 4.320 -0.000 0.000 0.221 100 K C 2.076 178.740 176.600 0.106 0.000 1.050 100 K CA 2.157 58.517 56.287 0.122 0.000 0.967 100 K CB -0.265 32.281 32.500 0.077 0.000 0.733 100 K HN 0.163 nan 8.250 nan 0.000 0.445 101 K N -0.329 120.127 120.400 0.094 0.000 2.127 101 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 101 K C 2.118 178.770 176.600 0.087 0.000 1.047 101 K CA 1.820 58.142 56.287 0.058 0.000 0.927 101 K CB -0.354 32.170 32.500 0.040 0.000 0.716 101 K HN 0.234 nan 8.250 nan 0.000 0.450 102 F N 2.071 122.041 119.950 0.034 0.000 2.134 102 F HA -0.153 4.374 4.527 0.000 0.000 0.299 102 F C 2.197 178.007 175.800 0.017 0.000 1.097 102 F CA 1.318 59.350 58.000 0.053 0.000 1.264 102 F CB -0.023 39.051 39.000 0.124 0.000 1.001 102 F HN -0.098 nan 8.300 nan 0.000 0.479 103 R N 0.042 120.541 120.500 -0.001 0.000 2.080 103 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 103 R C 2.221 178.434 176.300 -0.144 0.000 1.137 103 R CA 1.990 58.017 56.100 -0.121 0.000 0.943 103 R CB -0.830 29.451 30.300 -0.032 0.000 0.846 103 R HN 0.440 nan 8.270 nan 0.000 0.431 104 Q N 0.667 120.421 119.800 -0.076 0.000 2.062 104 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 104 Q C 2.335 178.290 176.000 -0.075 0.000 0.996 104 Q CA 1.632 57.398 55.803 -0.060 0.000 0.859 104 Q CB -0.333 28.380 28.738 -0.042 0.000 0.920 104 Q HN 0.304 nan 8.270 nan 0.000 0.415 105 L N 0.379 121.522 121.223 -0.132 0.000 2.089 105 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 105 L C 2.247 179.106 176.870 -0.018 0.000 1.079 105 L CA 1.218 56.000 54.840 -0.097 0.000 0.758 105 L CB -0.385 41.495 42.059 -0.298 0.000 0.891 105 L HN 0.315 nan 8.230 nan 0.000 0.433 106 I N -1.398 119.022 120.570 -0.250 0.000 2.315 106 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 106 I C 2.505 178.597 176.117 -0.041 0.000 1.117 106 I CA 1.062 62.252 61.300 -0.183 0.000 1.404 106 I CB -0.491 37.335 38.000 -0.290 0.000 1.071 106 I HN 0.352 nan 8.210 nan 0.000 0.419 107 Q N 0.724 120.499 119.800 -0.041 0.000 2.045 107 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 107 Q C 2.528 178.533 176.000 0.008 0.000 0.991 107 Q CA 2.507 58.302 55.803 -0.014 0.000 0.851 107 Q CB -0.410 28.319 28.738 -0.014 0.000 0.911 107 Q HN 0.625 nan 8.270 nan 0.000 0.418 108 V N -0.988 118.951 119.914 0.041 0.000 2.594 108 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 108 V C 0.387 176.470 176.094 -0.017 0.000 1.069 108 V CA 1.435 63.750 62.300 0.025 0.000 1.082 108 V CB -0.200 31.670 31.823 0.079 0.000 0.680 108 V HN 0.337 nan 8.190 nan 0.000 0.469 109 N N 0.231 118.974 118.700 0.073 0.000 2.812 109 N HA 0.300 5.040 4.740 -0.000 0.000 0.262 109 N C -2.213 173.362 175.510 0.108 0.000 1.241 109 N CA -1.070 52.006 53.050 0.043 0.000 0.854 109 N CB 1.762 40.184 38.487 -0.108 0.000 1.506 109 N HN 0.061 nan 8.380 nan 0.000 0.576 110 P HA -0.056 nan 4.420 nan 0.000 0.225 110 P C 0.847 178.181 177.300 0.058 0.000 1.156 110 P CA 0.509 63.628 63.100 0.032 0.000 0.787 110 P CB 0.595 32.306 31.700 0.017 0.000 0.802 111 D N 0.506 120.949 120.400 0.073 0.000 2.157 111 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 111 D C 1.888 178.259 176.300 0.118 0.000 1.004 111 D CA 1.029 55.082 54.000 0.087 0.000 0.854 111 D CB -0.318 40.536 40.800 0.090 0.000 0.936 111 D HN -0.013 nan 8.370 nan 0.000 0.446 112 I N 0.831 121.504 120.570 0.172 0.000 2.163 112 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 112 I C 2.639 178.810 176.117 0.090 0.000 1.085 112 I CA 0.735 62.127 61.300 0.153 0.000 1.347 112 I CB -0.754 37.350 38.000 0.173 0.000 1.044 112 I HN 0.142 nan 8.210 nan 0.000 0.408 113 L N 0.378 121.632 121.223 0.051 0.000 2.012 113 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 113 L C 2.499 179.406 176.870 0.061 0.000 1.073 113 L CA 1.884 56.764 54.840 0.067 0.000 0.748 113 L CB -0.704 41.387 42.059 0.053 0.000 0.891 113 L HN 0.168 nan 8.230 nan 0.000 0.431 114 M N -0.417 119.218 119.600 0.058 0.000 2.088 114 M HA -0.257 4.223 4.480 -0.000 0.000 0.256 114 M C 2.355 178.693 176.300 0.063 0.000 1.071 114 M CA 1.882 57.213 55.300 0.053 0.000 1.097 114 M CB -0.458 32.174 32.600 0.053 0.000 1.315 114 M HN 0.198 nan 8.290 nan 0.000 0.406 115 R N -0.536 120.016 120.500 0.088 0.000 2.083 115 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 115 R C 2.209 178.582 176.300 0.123 0.000 1.137 115 R CA 1.928 58.108 56.100 0.132 0.000 0.951 115 R CB -1.475 28.939 30.300 0.191 0.000 0.851 115 R HN 0.420 nan 8.270 nan 0.000 0.434 116 L N 1.233 122.442 121.223 -0.023 0.000 1.970 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 116 L C 2.195 179.035 176.870 -0.050 0.000 1.071 116 L CA 1.997 56.683 54.840 -0.256 0.000 0.751 116 L CB -0.756 41.002 42.059 -0.501 0.000 0.889 116 L HN 0.039 nan 8.230 nan 0.000 0.432 117 S N 0.335 116.032 115.700 -0.004 0.000 2.372 117 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 117 S C 2.140 176.747 174.600 0.012 0.000 1.044 117 S CA 1.402 59.600 58.200 -0.002 0.000 1.050 117 S CB -1.102 62.092 63.200 -0.010 0.000 0.901 117 S HN 0.712 nan 8.310 nan 0.000 0.447 118 A N 1.001 123.843 122.820 0.036 0.000 1.971 118 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 118 A C 2.162 179.783 177.584 0.062 0.000 1.182 118 A CA 2.126 54.193 52.037 0.050 0.000 0.649 118 A CB -0.753 18.290 19.000 0.072 0.000 0.818 118 A HN 0.560 nan 8.150 nan 0.000 0.458 119 Q N -1.393 118.461 119.800 0.089 0.000 2.020 119 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 119 Q C 2.226 178.264 176.000 0.064 0.000 0.974 119 Q CA 1.619 57.485 55.803 0.104 0.000 0.829 119 Q CB -0.200 28.649 28.738 0.185 0.000 0.894 119 Q HN 0.743 nan 8.270 nan 0.000 0.433 120 M N -0.155 119.471 119.600 0.043 0.000 2.106 120 M HA -0.280 4.200 4.480 -0.000 0.000 0.259 120 M C 2.235 178.537 176.300 0.003 0.000 1.068 120 M CA 1.604 56.913 55.300 0.015 0.000 1.100 120 M CB -0.470 32.120 32.600 -0.016 0.000 1.351 120 M HN 0.307 nan 8.290 nan 0.000 0.404 121 A N 0.687 123.508 122.820 0.001 0.000 1.859 121 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 121 A C 2.046 179.635 177.584 0.007 0.000 1.209 121 A CA 2.572 54.607 52.037 -0.002 0.000 0.639 121 A CB -0.863 18.140 19.000 0.004 0.000 0.835 121 A HN 0.432 nan 8.150 nan 0.000 0.450 122 R N 0.177 120.690 120.500 0.021 0.000 2.115 122 R HA -0.180 4.159 4.340 -0.000 0.000 0.239 122 R C 2.228 178.538 176.300 0.017 0.000 1.133 122 R CA 2.416 58.529 56.100 0.023 0.000 0.935 122 R CB -0.826 29.495 30.300 0.036 0.000 0.853 122 R HN 0.619 nan 8.270 nan 0.000 0.433 123 R N -0.214 120.299 120.500 0.022 0.000 2.117 123 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 123 R C 2.263 178.565 176.300 0.002 0.000 1.143 123 R CA 1.540 57.649 56.100 0.015 0.000 0.968 123 R CB -0.698 29.616 30.300 0.023 0.000 0.863 123 R HN 0.214 nan 8.270 nan 0.000 0.444 124 L N 1.384 122.606 121.223 -0.002 0.000 1.988 124 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 124 L C 2.214 179.079 176.870 -0.008 0.000 1.071 124 L CA 1.708 56.542 54.840 -0.010 0.000 0.744 124 L CB -0.607 41.441 42.059 -0.018 0.000 0.893 124 L HN 0.150 nan 8.230 nan 0.000 0.433 125 Q N -0.608 119.190 119.800 -0.004 0.000 1.991 125 Q HA -0.309 4.031 4.340 -0.000 0.000 0.213 125 Q C 2.129 178.127 176.000 -0.002 0.000 1.022 125 Q CA 3.084 58.886 55.803 -0.000 0.000 0.877 125 Q CB -1.240 27.501 28.738 0.005 0.000 0.970 125 Q HN 0.620 nan 8.270 nan 0.000 0.414 126 V N -1.105 118.808 119.914 -0.002 0.000 2.233 126 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 126 V C 2.101 178.184 176.094 -0.017 0.000 1.050 126 V CA 2.498 64.793 62.300 -0.007 0.000 1.010 126 V CB -1.552 30.267 31.823 -0.007 0.000 0.637 126 V HN 0.325 nan 8.190 nan 0.000 0.444 127 T N 0.537 115.080 114.554 -0.019 0.000 2.778 127 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 127 T C 2.094 176.775 174.700 -0.031 0.000 1.050 127 T CA 2.015 64.099 62.100 -0.027 0.000 1.137 127 T CB -0.497 68.358 68.868 -0.023 0.000 0.860 127 T HN 0.662 nan 8.240 nan 0.000 0.468 128 S N 1.138 116.824 115.700 -0.023 0.000 2.355 128 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 128 S C 2.091 176.674 174.600 -0.028 0.000 1.031 128 S CA 1.000 59.185 58.200 -0.025 0.000 0.993 128 S CB -0.231 62.960 63.200 -0.014 0.000 0.859 128 S HN 0.642 nan 8.310 nan 0.000 0.453 129 E N 0.950 121.141 120.200 -0.016 0.000 2.160 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 129 E C 1.998 178.580 176.600 -0.029 0.000 0.991 129 E CA 0.942 57.338 56.400 -0.007 0.000 0.810 129 E CB -0.107 29.594 29.700 0.002 0.000 0.742 129 E HN 0.245 nan 8.360 nan 0.000 0.466 130 K N 0.796 121.172 120.400 -0.040 0.000 2.032 130 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 130 K C 1.984 178.538 176.600 -0.077 0.000 1.048 130 K CA 0.918 57.173 56.287 -0.054 0.000 0.927 130 K CB -0.239 32.228 32.500 -0.055 0.000 0.712 130 K HN -0.058 nan 8.250 nan 0.000 0.441 131 V N 0.055 119.919 119.914 -0.085 0.000 2.295 131 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 131 V C 2.256 178.226 176.094 -0.207 0.000 1.049 131 V CA 2.207 64.433 62.300 -0.123 0.000 1.024 131 V CB -1.040 30.719 31.823 -0.107 0.000 0.648 131 V HN 0.592 nan 8.190 nan 0.000 0.447 132 G N -0.546 108.133 108.800 -0.201 0.000 2.450 132 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 132 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 132 G C 1.393 176.107 174.900 -0.310 0.000 1.130 132 G CA 1.219 46.105 45.100 -0.356 0.000 0.760 132 G HN 0.632 nan 8.290 nan 0.000 0.557 133 N N -0.094 118.532 118.700 -0.122 0.000 2.109 133 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 133 N C 2.138 177.596 175.510 -0.087 0.000 1.034 133 N CA 0.557 53.576 53.050 -0.052 0.000 0.846 133 N CB -0.176 38.294 38.487 -0.028 0.000 1.010 133 N HN 0.193 nan 8.380 nan 0.000 0.425 134 L N 0.658 121.813 121.223 -0.113 0.000 2.261 134 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 134 L C 2.332 179.117 176.870 -0.141 0.000 1.114 134 L CA 0.530 55.309 54.840 -0.102 0.000 0.777 134 L CB -0.494 41.507 42.059 -0.097 0.000 0.910 134 L HN 0.267 nan 8.230 nan 0.000 0.440 135 A N -0.123 122.534 122.820 -0.272 0.000 1.861 135 A HA -0.057 4.263 4.320 -0.000 0.000 0.212 135 A C 1.810 179.232 177.584 -0.271 0.000 1.199 135 A CA 1.034 52.828 52.037 -0.406 0.000 0.613 135 A CB -0.391 18.124 19.000 -0.808 0.000 0.846 135 A HN 0.265 nan 8.150 nan 0.000 0.446 136 F N -0.472 119.472 119.950 -0.011 0.000 2.317 136 F HA 0.317 4.844 4.527 -0.000 0.000 0.290 136 F C 0.564 176.358 175.800 -0.011 0.000 1.075 136 F CA -0.658 57.335 58.000 -0.010 0.000 1.380 136 F CB -0.846 38.148 39.000 -0.010 0.000 1.093 136 F HN -0.042 nan 8.300 nan 0.000 0.524 137 L N 0.977 122.297 121.223 0.162 0.000 2.468 137 L HA 0.208 4.548 4.340 -0.000 0.000 0.254 137 L C 0.448 177.345 176.870 0.045 0.000 1.171 137 L CA -0.686 54.206 54.840 0.087 0.000 0.809 137 L CB 0.092 42.188 42.059 0.061 0.000 1.155 137 L HN 0.157 nan 8.230 nan 0.000 0.473 138 D N -0.776 119.642 120.400 0.030 0.000 2.440 138 D HA 0.216 4.856 4.640 -0.000 0.000 0.258 138 D C 0.920 177.222 176.300 0.004 0.000 1.092 138 D CA -0.620 53.388 54.000 0.014 0.000 1.016 138 D CB 1.425 42.233 40.800 0.013 0.000 1.141 138 D HN 0.122 nan 8.370 nan 0.000 0.552 139 V N 0.781 120.693 119.914 -0.003 0.000 2.250 139 V HA -0.314 3.805 4.120 -0.000 0.000 0.250 139 V C 2.627 178.715 176.094 -0.010 0.000 1.060 139 V CA 2.683 64.977 62.300 -0.010 0.000 1.030 139 V CB -0.963 30.853 31.823 -0.012 0.000 0.643 139 V HN 0.718 nan 8.190 nan 0.000 0.445 140 T N 0.012 114.562 114.554 -0.006 0.000 2.720 140 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 140 T C 1.840 176.537 174.700 -0.006 0.000 1.037 140 T CA 1.646 63.741 62.100 -0.008 0.000 1.144 140 T CB -0.731 68.135 68.868 -0.004 0.000 0.864 140 T HN 0.670 nan 8.240 nan 0.000 0.444 141 G N 1.413 110.213 108.800 0.001 0.000 2.480 141 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 141 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 141 G C 1.694 176.594 174.900 0.001 0.000 1.200 141 G CA 0.609 45.713 45.100 0.006 0.000 0.782 141 G HN 0.420 nan 8.290 nan 0.000 0.554 142 R N -0.086 120.413 120.500 -0.003 0.000 2.083 142 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 142 R C 2.651 178.938 176.300 -0.020 0.000 1.137 142 R CA 1.303 57.396 56.100 -0.012 0.000 0.951 142 R CB -0.464 29.824 30.300 -0.019 0.000 0.851 142 R HN 0.378 nan 8.270 nan 0.000 0.434 143 I N 0.658 121.215 120.570 -0.022 0.000 2.208 143 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 143 I C 2.662 178.762 176.117 -0.028 0.000 1.097 143 I CA 1.213 62.496 61.300 -0.028 0.000 1.363 143 I CB -0.595 37.388 38.000 -0.028 0.000 1.051 143 I HN 0.231 nan 8.210 nan 0.000 0.413 144 A N 0.284 123.090 122.820 -0.022 0.000 1.859 144 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 144 A C 2.312 179.884 177.584 -0.020 0.000 1.198 144 A CA 1.736 53.760 52.037 -0.021 0.000 0.629 144 A CB -0.779 18.214 19.000 -0.011 0.000 0.830 144 A HN 0.386 nan 8.150 nan 0.000 0.446 145 Q N -0.743 119.049 119.800 -0.013 0.000 2.077 145 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 145 Q C 2.298 178.287 176.000 -0.018 0.000 0.989 145 Q CA 2.371 58.168 55.803 -0.011 0.000 0.853 145 Q CB -0.936 27.798 28.738 -0.006 0.000 0.907 145 Q HN 0.711 nan 8.270 nan 0.000 0.418 146 T N 1.721 116.259 114.554 -0.026 0.000 2.746 146 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 146 T C 2.010 176.693 174.700 -0.028 0.000 1.039 146 T CA 0.879 62.960 62.100 -0.033 0.000 1.142 146 T CB -0.228 68.615 68.868 -0.043 0.000 0.866 146 T HN 0.222 nan 8.240 nan 0.000 0.444 147 L N 0.461 121.664 121.223 -0.033 0.000 2.127 147 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 147 L C 2.449 179.299 176.870 -0.033 0.000 1.089 147 L CA 0.683 55.498 54.840 -0.041 0.000 0.757 147 L CB -0.537 41.486 42.059 -0.061 0.000 0.899 147 L HN 0.258 nan 8.230 nan 0.000 0.434 148 L N -0.306 120.903 121.223 -0.024 0.000 2.023 148 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 148 L C 2.381 179.247 176.870 -0.006 0.000 1.073 148 L CA 1.623 56.455 54.840 -0.013 0.000 0.745 148 L CB -1.331 40.723 42.059 -0.007 0.000 0.900 148 L HN 0.365 nan 8.230 nan 0.000 0.435 149 N N 0.448 119.145 118.700 -0.007 0.000 2.043 149 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 149 N C 1.948 177.466 175.510 0.013 0.000 1.037 149 N CA 1.202 54.252 53.050 -0.000 0.000 0.851 149 N CB -0.585 37.894 38.487 -0.013 0.000 1.027 149 N HN 0.288 nan 8.380 nan 0.000 0.422 150 L N 0.595 121.827 121.223 0.014 0.000 2.187 150 L HA -0.101 4.239 4.340 -0.000 0.000 0.213 150 L C 2.293 179.178 176.870 0.025 0.000 1.100 150 L CA 1.014 55.878 54.840 0.040 0.000 0.765 150 L CB -0.546 41.537 42.059 0.039 0.000 0.904 150 L HN 0.135 nan 8.230 nan 0.000 0.437 151 A N -0.027 122.796 122.820 0.006 0.000 2.015 151 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 151 A C 2.342 179.934 177.584 0.014 0.000 1.163 151 A CA 1.216 53.254 52.037 0.002 0.000 0.646 151 A CB -0.206 18.789 19.000 -0.009 0.000 0.806 151 A HN 0.334 nan 8.150 nan 0.000 0.448 152 K N -0.197 120.213 120.400 0.018 0.000 2.031 152 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 152 K C 0.516 177.132 176.600 0.027 0.000 1.049 152 K CA 0.353 56.653 56.287 0.021 0.000 0.939 152 K CB -0.182 32.331 32.500 0.020 0.000 0.717 152 K HN 0.478 nan 8.250 nan 0.000 0.438 153 Q N 0.906 120.728 119.800 0.037 0.000 2.410 153 Q HA -0.123 4.217 4.340 -0.000 0.000 0.329 153 Q C -1.605 174.409 176.000 0.023 0.000 1.211 153 Q CA 0.091 55.919 55.803 0.041 0.000 1.015 153 Q CB -0.019 28.757 28.738 0.065 0.000 1.276 153 Q HN 0.143 nan 8.270 nan 0.000 0.436 154 P HA -0.196 nan 4.420 nan 0.000 0.213 154 P C 0.447 177.747 177.300 -0.000 0.000 1.170 154 P CA 1.720 64.823 63.100 0.005 0.000 0.893 154 P CB -0.124 31.575 31.700 -0.003 0.000 0.784 155 D N 0.449 120.841 120.400 -0.012 0.000 2.411 155 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 155 D C 0.832 177.130 176.300 -0.005 0.000 0.988 155 D CA 0.206 54.195 54.000 -0.017 0.000 0.938 155 D CB -1.169 39.606 40.800 -0.042 0.000 0.883 155 D HN 0.223 nan 8.370 nan 0.000 0.525 156 A N -0.109 122.714 122.820 0.006 0.000 2.466 156 A HA 0.360 4.680 4.320 -0.000 0.000 0.238 156 A C 0.117 177.713 177.584 0.021 0.000 1.074 156 A CA -0.288 51.757 52.037 0.013 0.000 0.774 156 A CB 0.099 19.110 19.000 0.017 0.000 1.015 156 A HN 0.317 nan 8.150 nan 0.000 0.498 157 M N 1.975 121.595 119.600 0.032 0.000 2.294 157 M HA 0.361 4.841 4.480 -0.000 0.000 0.335 157 M C 0.511 176.856 176.300 0.075 0.000 1.079 157 M CA -0.169 55.160 55.300 0.049 0.000 0.982 157 M CB 1.629 34.264 32.600 0.059 0.000 1.651 157 M HN 0.849 nan 8.290 nan 0.000 0.437 158 T N 1.499 116.093 114.554 0.067 0.000 2.888 158 T HA 0.179 4.529 4.350 -0.000 0.000 0.301 158 T C -0.520 174.255 174.700 0.126 0.000 1.001 158 T CA -0.119 62.029 62.100 0.081 0.000 1.147 158 T CB 0.137 69.035 68.868 0.050 0.000 0.931 158 T HN 0.741 nan 8.240 nan 0.000 0.541 159 H N 4.144 123.234 119.070 0.032 0.000 2.768 159 H HA 0.342 4.898 4.556 -0.000 0.000 0.371 159 H C -2.138 173.219 175.328 0.049 0.000 1.151 159 H CA -2.136 53.937 56.048 0.042 0.000 1.165 159 H CB 2.641 32.434 29.762 0.051 0.000 1.722 159 H HN 0.409 nan 8.280 nan 0.000 0.543 160 P HA -0.171 nan 4.420 nan 0.000 0.215 160 P C 0.341 177.790 177.300 0.249 0.000 1.163 160 P CA 1.318 64.462 63.100 0.073 0.000 0.894 160 P CB 0.380 32.047 31.700 -0.055 0.000 0.791 161 D N -0.328 120.386 120.400 0.523 0.000 2.332 161 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 161 D C 1.512 177.976 176.300 0.273 0.000 1.136 161 D CA 0.964 55.157 54.000 0.321 0.000 0.884 161 D CB 0.158 41.142 40.800 0.308 0.000 0.906 161 D HN 0.362 nan 8.370 nan 0.000 0.520 162 G N -0.047 108.896 108.800 0.238 0.000 2.204 162 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.153 162 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.153 162 G C -0.999 173.963 174.900 0.104 0.000 1.295 162 G CA -0.744 44.437 45.100 0.135 0.000 1.257 162 G HN -0.004 nan 8.290 nan 0.000 0.495 163 M N 1.314 120.929 119.600 0.025 0.000 2.436 163 M HA 0.612 5.092 4.480 -0.000 0.000 0.331 163 M C -0.090 176.175 176.300 -0.058 0.000 1.135 163 M CA -0.575 54.733 55.300 0.014 0.000 0.987 163 M CB 1.299 33.902 32.600 0.005 0.000 1.687 163 M HN 0.754 nan 8.290 nan 0.000 0.445 164 Q N 3.896 123.690 119.800 -0.010 0.000 2.337 164 Q HA 0.853 5.193 4.340 -0.000 0.000 0.266 164 Q C -1.623 174.368 176.000 -0.015 0.000 1.023 164 Q CA -0.627 55.152 55.803 -0.040 0.000 0.829 164 Q CB 2.324 31.098 28.738 0.060 0.000 1.306 164 Q HN 0.821 nan 8.270 nan 0.000 0.449 165 I N -0.784 119.764 120.570 -0.036 0.000 2.894 165 I HA 0.586 4.756 4.170 -0.000 0.000 0.302 165 I C -1.612 174.493 176.117 -0.021 0.000 1.188 165 I CA -1.134 60.154 61.300 -0.020 0.000 1.014 165 I CB 2.479 40.467 38.000 -0.020 0.000 1.242 165 I HN 0.442 nan 8.210 nan 0.000 0.430 166 K N 5.449 125.842 120.400 -0.012 0.000 2.274 166 K HA 0.786 5.106 4.320 -0.000 0.000 0.262 166 K C -1.184 175.411 176.600 -0.008 0.000 0.961 166 K CA -0.716 55.565 56.287 -0.011 0.000 0.833 166 K CB 2.548 35.044 32.500 -0.008 0.000 1.102 166 K HN 0.694 nan 8.250 nan 0.000 0.436 167 I N 1.302 121.869 120.570 -0.006 0.000 2.739 167 I HA 0.080 4.250 4.170 -0.000 0.000 0.288 167 I C -0.505 175.612 176.117 0.000 0.000 1.582 167 I CA -0.394 60.911 61.300 0.008 0.000 1.035 167 I CB 2.161 40.178 38.000 0.028 0.000 1.432 167 I HN 0.759 nan 8.210 nan 0.000 0.444 168 T N 2.853 117.409 114.554 0.004 0.000 2.788 168 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 168 T C 0.961 175.657 174.700 -0.006 0.000 1.007 168 T CA -0.187 61.912 62.100 -0.003 0.000 1.005 168 T CB 1.442 70.309 68.868 -0.002 0.000 1.012 168 T HN 0.782 nan 8.240 nan 0.000 0.530 169 R N 0.028 120.521 120.500 -0.011 0.000 2.090 169 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 169 R C 2.962 179.253 176.300 -0.015 0.000 1.110 169 R CA 1.350 57.441 56.100 -0.016 0.000 0.973 169 R CB -0.244 30.046 30.300 -0.017 0.000 0.869 169 R HN 0.722 nan 8.270 nan 0.000 0.440 170 Q N 0.320 120.112 119.800 -0.013 0.000 2.061 170 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 170 Q C 1.830 177.821 176.000 -0.014 0.000 0.984 170 Q CA 1.407 57.201 55.803 -0.015 0.000 0.846 170 Q CB -0.093 28.636 28.738 -0.016 0.000 0.902 170 Q HN 0.432 nan 8.270 nan 0.000 0.421 171 E N 0.788 120.987 120.200 -0.003 0.000 2.013 171 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 171 E C 2.123 178.720 176.600 -0.005 0.000 1.018 171 E CA 1.198 57.605 56.400 0.011 0.000 0.834 171 E CB -0.307 29.419 29.700 0.044 0.000 0.770 171 E HN 0.366 nan 8.360 nan 0.000 0.459 172 I N 1.086 121.652 120.570 -0.007 0.000 2.367 172 I HA -0.283 3.887 4.170 -0.000 0.000 0.256 172 I C 2.476 178.573 176.117 -0.033 0.000 1.132 172 I CA 1.230 62.516 61.300 -0.023 0.000 1.397 172 I CB -0.855 37.130 38.000 -0.024 0.000 1.074 172 I HN 0.208 nan 8.210 nan 0.000 0.435 173 G N 0.583 109.366 108.800 -0.028 0.000 2.453 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 173 G C 1.485 176.362 174.900 -0.040 0.000 1.201 173 G CA 0.463 45.544 45.100 -0.032 0.000 0.784 173 G HN 0.462 nan 8.290 nan 0.000 0.545 174 Q N -0.147 119.629 119.800 -0.041 0.000 2.364 174 Q HA 0.027 4.367 4.340 -0.000 0.000 0.209 174 Q C 2.463 178.423 176.000 -0.068 0.000 0.977 174 Q CA 0.481 56.254 55.803 -0.051 0.000 0.885 174 Q CB -0.101 28.610 28.738 -0.046 0.000 0.941 174 Q HN 0.496 nan 8.270 nan 0.000 0.464 175 I N 0.317 120.841 120.570 -0.076 0.000 2.185 175 I HA -0.155 4.015 4.170 -0.000 0.000 0.235 175 I C 2.365 178.431 176.117 -0.085 0.000 1.069 175 I CA 1.087 62.322 61.300 -0.108 0.000 1.354 175 I CB -0.948 36.982 38.000 -0.118 0.000 1.093 175 I HN 0.139 nan 8.210 nan 0.000 0.411 176 V N -0.168 119.707 119.914 -0.066 0.000 3.141 176 V HA 0.253 4.373 4.120 -0.000 0.000 0.265 176 V C 1.223 177.289 176.094 -0.048 0.000 1.126 176 V CA 0.528 62.796 62.300 -0.054 0.000 1.141 176 V CB -1.207 30.590 31.823 -0.043 0.000 0.743 176 V HN 0.692 nan 8.190 nan 0.000 0.492 177 G N 0.439 109.210 108.800 -0.048 0.000 2.417 177 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.291 177 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.291 177 G C -0.076 174.804 174.900 -0.035 0.000 1.094 177 G CA 0.464 45.538 45.100 -0.042 0.000 1.146 177 G HN 1.985 nan 8.290 nan 0.000 0.519 178 C N -1.197 118.084 119.300 -0.032 0.000 3.336 178 C HA 0.951 5.411 4.460 -0.000 0.000 0.339 178 C C 0.815 175.790 174.990 -0.025 0.000 1.468 178 C CA 0.065 59.067 59.018 -0.026 0.000 1.287 178 C CB 1.376 29.102 27.740 -0.024 0.000 1.682 178 C HN 2.035 nan 8.230 nan 0.000 0.451 179 S N 0.394 116.081 115.700 -0.022 0.000 2.603 179 S HA 0.343 4.813 4.470 -0.000 0.000 0.268 179 S C 1.114 175.702 174.600 -0.020 0.000 1.317 179 S CA 0.265 58.453 58.200 -0.021 0.000 1.012 179 S CB 0.703 63.892 63.200 -0.017 0.000 0.926 179 S HN 1.243 nan 8.310 nan 0.000 0.539 180 R N 1.038 121.526 120.500 -0.020 0.000 2.115 180 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 180 R C 1.371 177.662 176.300 -0.016 0.000 1.111 180 R CA 1.569 57.657 56.100 -0.019 0.000 0.976 180 R CB -0.585 29.705 30.300 -0.018 0.000 0.870 180 R HN 0.688 nan 8.270 nan 0.000 0.445 181 E N 0.889 121.080 120.200 -0.015 0.000 2.015 181 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 181 E C 2.036 178.628 176.600 -0.013 0.000 0.991 181 E CA 2.126 58.519 56.400 -0.012 0.000 0.802 181 E CB -0.464 29.229 29.700 -0.011 0.000 0.759 181 E HN 0.271 nan 8.360 nan 0.000 0.447 182 T N 0.472 115.018 114.554 -0.014 0.000 2.822 182 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 182 T C 1.874 176.565 174.700 -0.016 0.000 1.064 182 T CA 1.104 63.196 62.100 -0.014 0.000 1.131 182 T CB -0.242 68.618 68.868 -0.014 0.000 0.858 182 T HN -0.046 nan 8.240 nan 0.000 0.483 183 V N 1.029 120.932 119.914 -0.019 0.000 2.379 183 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 183 V C 2.853 178.934 176.094 -0.022 0.000 1.044 183 V CA 1.814 64.101 62.300 -0.022 0.000 1.036 183 V CB -1.305 30.504 31.823 -0.023 0.000 0.664 183 V HN 0.555 nan 8.190 nan 0.000 0.453 184 G N 0.085 108.874 108.800 -0.019 0.000 2.476 184 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 184 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 184 G C 1.702 176.591 174.900 -0.017 0.000 1.164 184 G CA 1.030 46.120 45.100 -0.018 0.000 0.768 184 G HN 0.433 nan 8.290 nan 0.000 0.560 185 R N -0.206 120.286 120.500 -0.014 0.000 2.096 185 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 185 R C 2.504 178.795 176.300 -0.014 0.000 1.134 185 R CA 1.503 57.596 56.100 -0.012 0.000 0.917 185 R CB -0.680 29.614 30.300 -0.010 0.000 0.832 185 R HN 0.302 nan 8.270 nan 0.000 0.430 186 I N 0.765 121.325 120.570 -0.016 0.000 2.502 186 I HA -0.247 3.923 4.170 -0.000 0.000 0.258 186 I C 2.024 178.126 176.117 -0.025 0.000 1.172 186 I CA 1.048 62.337 61.300 -0.018 0.000 1.430 186 I CB -0.303 37.686 38.000 -0.018 0.000 1.086 186 I HN 0.148 nan 8.210 nan 0.000 0.440 187 L N -0.075 121.131 121.223 -0.029 0.000 2.095 187 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 187 L C 2.367 179.214 176.870 -0.039 0.000 1.080 187 L CA 1.676 56.492 54.840 -0.041 0.000 0.759 187 L CB -0.685 41.347 42.059 -0.045 0.000 0.914 187 L HN 0.139 nan 8.230 nan 0.000 0.439 188 K N -1.170 119.214 120.400 -0.025 0.000 2.026 188 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 188 K C 2.117 178.710 176.600 -0.012 0.000 1.048 188 K CA 1.870 58.147 56.287 -0.017 0.000 0.929 188 K CB -0.289 32.206 32.500 -0.007 0.000 0.713 188 K HN 0.238 nan 8.250 nan 0.000 0.439 189 M N 1.062 120.655 119.600 -0.011 0.000 2.089 189 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 189 M C 1.835 178.132 176.300 -0.006 0.000 1.071 189 M CA 1.716 57.013 55.300 -0.006 0.000 1.096 189 M CB -0.109 32.487 32.600 -0.007 0.000 1.330 189 M HN 0.118 nan 8.290 nan 0.000 0.403 190 L N -0.780 120.433 121.223 -0.017 0.000 2.275 190 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 190 L C 2.176 179.038 176.870 -0.014 0.000 1.119 190 L CA 0.974 55.803 54.840 -0.019 0.000 0.790 190 L CB -0.627 41.407 42.059 -0.042 0.000 0.919 190 L HN 0.392 nan 8.230 nan 0.000 0.443 191 E N -0.051 120.137 120.200 -0.020 0.000 2.112 191 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 191 E C 1.563 178.185 176.600 0.036 0.000 0.979 191 E CA 0.830 57.228 56.400 -0.004 0.000 0.814 191 E CB 0.147 29.833 29.700 -0.023 0.000 0.762 191 E HN 0.465 nan 8.360 nan 0.000 0.460 192 D N 1.101 121.516 120.400 0.024 0.000 2.078 192 D HA -0.165 4.474 4.640 -0.000 0.000 0.193 192 D C 1.534 177.857 176.300 0.037 0.000 0.990 192 D CA 1.058 55.075 54.000 0.029 0.000 0.827 192 D CB -0.309 40.502 40.800 0.018 0.000 0.975 192 D HN 0.191 nan 8.370 nan 0.000 0.451 193 Q N 0.610 120.429 119.800 0.032 0.000 2.615 193 Q HA -0.100 4.240 4.340 -0.000 0.000 0.220 193 Q C -0.281 175.757 176.000 0.064 0.000 0.981 193 Q CA -0.103 55.722 55.803 0.036 0.000 0.939 193 Q CB -0.627 28.127 28.738 0.026 0.000 0.982 193 Q HN 0.209 nan 8.270 nan 0.000 0.550 194 N N 0.053 118.808 118.700 0.092 0.000 2.652 194 N HA -0.219 4.521 4.740 -0.000 0.000 0.281 194 N C -0.375 175.292 175.510 0.261 0.000 1.084 194 N CA 0.365 53.522 53.050 0.178 0.000 0.775 194 N CB -0.662 37.879 38.487 0.090 0.000 0.923 194 N HN 0.336 nan 8.380 nan 0.000 0.558 195 L N 0.556 121.932 121.223 0.255 0.000 2.953 195 L HA 0.394 4.734 4.340 -0.000 0.000 0.258 195 L C 0.773 177.593 176.870 -0.084 0.000 1.100 195 L CA 0.011 54.980 54.840 0.214 0.000 0.971 195 L CB 0.195 42.290 42.059 0.060 0.000 1.474 195 L HN 0.472 nan 8.230 nan 0.000 0.540 196 I N -4.699 115.651 120.570 -0.366 0.000 3.095 196 I HA 0.625 4.795 4.170 -0.000 0.000 0.310 196 I C -0.814 174.903 176.117 -0.667 0.000 1.196 196 I CA -0.617 60.213 61.300 -0.784 0.000 0.985 196 I CB 2.311 40.076 38.000 -0.391 0.000 1.250 196 I HN -0.232 nan 8.210 nan 0.000 0.446 197 S N 2.075 117.363 115.700 -0.687 0.000 2.532 197 S HA 0.909 5.379 4.470 -0.000 0.000 0.301 197 S C -0.817 173.514 174.600 -0.449 0.000 1.083 197 S CA -0.211 57.733 58.200 -0.427 0.000 1.025 197 S CB 1.680 64.680 63.200 -0.333 0.000 1.056 197 S HN 1.152 nan 8.310 nan 0.000 0.494 198 A N 3.988 126.507 122.820 -0.501 0.000 2.476 198 A HA 0.620 4.940 4.320 -0.000 0.000 0.280 198 A C -1.585 175.778 177.584 -0.368 0.000 1.081 198 A CA -0.648 51.159 52.037 -0.383 0.000 0.753 198 A CB 0.725 19.611 19.000 -0.190 0.000 1.248 198 A HN 0.864 nan 8.150 nan 0.000 0.424 199 H N 1.976 121.035 119.070 -0.020 0.000 2.866 199 H HA 0.552 5.108 4.556 -0.000 0.000 0.287 199 H C 1.064 176.388 175.328 -0.007 0.000 1.106 199 H CA 0.156 56.201 56.048 -0.005 0.000 1.396 199 H CB 0.942 30.709 29.762 0.008 0.000 1.469 199 H HN 1.530 nan 8.280 nan 0.000 0.500 200 G N 2.759 111.612 108.800 0.088 0.000 2.583 200 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.292 200 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.292 200 G C 1.128 176.039 174.900 0.018 0.000 1.203 200 G CA 0.511 45.638 45.100 0.045 0.000 0.987 200 G HN 0.543 nan 8.290 nan 0.000 0.554 201 K N 0.754 121.163 120.400 0.016 0.000 2.504 201 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 201 K C 0.547 177.143 176.600 -0.005 0.000 1.036 201 K CA 1.217 57.505 56.287 0.001 0.000 0.984 201 K CB -0.301 32.200 32.500 0.002 0.000 0.788 201 K HN 0.463 nan 8.250 nan 0.000 0.488 202 T N 1.648 116.206 114.554 0.007 0.000 2.727 202 T HA 0.350 4.700 4.350 -0.000 0.000 0.298 202 T C -0.072 174.585 174.700 -0.072 0.000 0.942 202 T CA -0.282 61.815 62.100 -0.005 0.000 0.997 202 T CB 0.887 69.783 68.868 0.046 0.000 0.917 202 T HN 0.029 nan 8.240 nan 0.000 0.487 203 I N 2.805 123.315 120.570 -0.100 0.000 2.530 203 I HA 0.517 4.687 4.170 -0.000 0.000 0.297 203 I C -0.578 175.414 176.117 -0.208 0.000 1.011 203 I CA -1.251 59.944 61.300 -0.175 0.000 1.107 203 I CB 2.225 40.138 38.000 -0.146 0.000 1.285 203 I HN 0.251 nan 8.210 nan 0.000 0.436 204 V N 5.999 125.717 119.914 -0.327 0.000 2.380 204 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 204 V C -0.107 175.687 176.094 -0.500 0.000 1.015 204 V CA -0.801 61.260 62.300 -0.398 0.000 0.834 204 V CB 1.666 33.166 31.823 -0.538 0.000 1.009 204 V HN 0.503 nan 8.190 nan 0.000 0.428 205 V N 3.314 123.035 119.914 -0.322 0.000 2.372 205 V HA 0.491 4.611 4.120 -0.000 0.000 0.261 205 V C -0.148 175.844 176.094 -0.171 0.000 1.055 205 V CA -0.506 61.623 62.300 -0.285 0.000 0.930 205 V CB -0.646 31.093 31.823 -0.141 0.000 1.031 205 V HN 0.600 nan 8.190 nan 0.000 0.479 206 Y N 3.890 124.145 120.300 -0.074 0.000 2.385 206 Y HA 0.550 5.100 4.550 -0.000 0.000 0.346 206 Y C 1.769 177.653 175.900 -0.026 0.000 1.270 206 Y CA 0.577 58.648 58.100 -0.049 0.000 1.472 206 Y CB 0.120 38.558 38.460 -0.036 0.000 1.354 206 Y HN 1.002 nan 8.280 nan 0.000 0.611 207 G N -0.430 108.475 108.800 0.174 0.000 2.241 207 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 207 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 207 G C 0.227 175.164 174.900 0.062 0.000 0.998 207 G CA 0.113 45.269 45.100 0.094 0.000 0.621 207 G HN 0.714 nan 8.290 nan 0.000 0.519 208 T N 1.710 116.299 114.554 0.058 0.000 2.870 208 T HA 0.620 4.970 4.350 -0.000 0.000 0.300 208 T C 0.515 175.242 174.700 0.046 0.000 0.989 208 T CA 0.876 63.000 62.100 0.041 0.000 1.139 208 T CB 0.927 69.814 68.868 0.031 0.000 0.920 208 T HN 0.903 nan 8.240 nan 0.000 0.537 209 R N 0.000 120.522 120.500 0.036 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.120 56.100 0.033 0.000 0.921 209 R CB 0.000 30.324 30.300 0.040 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535