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 3jqy_1_A DATA FIRST_RESID 19 DATA SEQUENCE KTQDSRLKTQ DSFSVDDNGS GNVFVCGDLV NSKENKVQFN GNNNKLIIED DATA SEQUENCE DVECRWLTVI FRGDNNYVRI HKNSKIKGDI VATKGSKVII GRRTTIGAGF DATA SEQUENCE EVVTDKCNVT IGHDCMIARD VILRASDGHP IFDIHSKKRI NWAKDIIISS DATA SEQUENCE YVWVGRNVSI MKGVSVGSGS VIGYGSIVTK DVPSMCAAAG NPAKIIKRNI DATA SEQUENCE IWARTDKAEL ISDDKRCSSY HAKLTQLEHH HHH 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.628 176.600 0.047 0.000 0.988 19 K CA 0.000 56.308 56.287 0.035 0.000 0.838 19 K CB 0.000 32.515 32.500 0.026 0.000 1.064 20 T N 2.523 117.119 114.554 0.069 0.000 2.946 20 T HA 0.091 4.440 4.350 -0.002 0.000 0.311 20 T C -0.060 174.688 174.700 0.080 0.000 1.063 20 T CA 0.608 62.764 62.100 0.093 0.000 1.139 20 T CB 0.753 69.709 68.868 0.145 0.000 0.994 20 T HN 0.208 nan 8.240 nan 0.000 0.547 21 Q N 1.287 121.130 119.800 0.071 0.000 2.399 21 Q HA 0.386 4.724 4.340 -0.002 0.000 0.276 21 Q C -0.385 175.631 176.000 0.027 0.000 1.098 21 Q CA -1.156 54.663 55.803 0.027 0.000 0.827 21 Q CB 1.606 30.348 28.738 0.006 0.000 1.386 21 Q HN 0.766 nan 8.270 nan 0.000 0.443 22 D N -0.589 119.755 120.400 -0.094 0.000 2.440 22 D HA 0.073 4.712 4.640 -0.002 0.000 0.269 22 D C 0.335 176.588 176.300 -0.078 0.000 1.249 22 D CA -0.392 53.499 54.000 -0.182 0.000 1.055 22 D CB 0.405 40.833 40.800 -0.621 0.000 1.104 22 D HN 0.319 nan 8.370 nan 0.000 0.561 23 S N -1.462 114.197 115.700 -0.068 0.000 2.447 23 S HA -0.116 4.352 4.470 -0.002 0.000 0.233 23 S C 1.485 176.051 174.600 -0.057 0.000 1.006 23 S CA 0.711 58.890 58.200 -0.035 0.000 0.957 23 S CB -0.411 62.772 63.200 -0.029 0.000 0.773 23 S HN 0.598 nan 8.310 nan 0.000 0.507 24 R N 0.819 121.267 120.500 -0.086 0.000 2.426 24 R HA 0.318 4.656 4.340 -0.002 0.000 0.263 24 R C -0.385 175.877 176.300 -0.064 0.000 0.961 24 R CA -0.271 55.786 56.100 -0.071 0.000 1.086 24 R CB -0.290 29.963 30.300 -0.079 0.000 1.186 24 R HN 0.132 nan 8.270 nan 0.000 0.537 25 L N 0.610 121.798 121.223 -0.059 0.000 4.406 25 L HA -0.197 4.141 4.340 -0.002 0.000 0.406 25 L C -0.179 176.661 176.870 -0.050 0.000 1.133 25 L CA 1.255 56.070 54.840 -0.042 0.000 0.974 25 L CB -1.782 40.259 42.059 -0.030 0.000 2.152 25 L HN 0.479 nan 8.230 nan 0.000 0.736 26 K N 0.972 121.325 120.400 -0.079 0.000 2.227 26 K HA 0.484 4.803 4.320 -0.002 0.000 0.280 26 K C 0.534 177.092 176.600 -0.071 0.000 1.041 26 K CA 0.134 56.373 56.287 -0.081 0.000 0.905 26 K CB 0.854 33.286 32.500 -0.114 0.000 1.068 26 K HN 0.256 nan 8.250 nan 0.000 0.470 27 T N 2.139 116.670 114.554 -0.038 0.000 2.888 27 T HA 0.096 4.444 4.350 -0.002 0.000 0.301 27 T C -0.127 174.569 174.700 -0.007 0.000 1.001 27 T CA -0.526 61.567 62.100 -0.012 0.000 1.147 27 T CB 0.885 69.754 68.868 0.001 0.000 0.931 27 T HN 0.442 nan 8.240 nan 0.000 0.541 28 Q N 2.803 122.622 119.800 0.032 0.000 2.771 28 Q HA 0.180 4.519 4.340 -0.002 0.000 0.247 28 Q C -0.044 176.043 176.000 0.144 0.000 0.986 28 Q CA -0.473 55.383 55.803 0.088 0.000 0.713 28 Q CB 1.378 30.176 28.738 0.099 0.000 1.241 28 Q HN 0.997 nan 8.270 nan 0.000 0.488 29 D N -0.651 119.805 120.400 0.093 0.000 2.350 29 D HA -0.151 4.487 4.640 -0.002 0.000 0.216 29 D C 1.316 177.652 176.300 0.061 0.000 0.968 29 D CA 1.044 55.085 54.000 0.067 0.000 0.894 29 D CB 0.229 41.048 40.800 0.032 0.000 0.909 29 D HN 0.306 nan 8.370 nan 0.000 0.520 30 S N -1.566 114.195 115.700 0.102 0.000 2.548 30 S HA 0.163 4.632 4.470 -0.002 0.000 0.215 30 S C 0.188 174.749 174.600 -0.065 0.000 0.976 30 S CA -0.763 57.434 58.200 -0.005 0.000 0.908 30 S CB -0.459 62.723 63.200 -0.030 0.000 0.781 30 S HN 0.108 nan 8.310 nan 0.000 0.519 31 F N 2.672 122.641 119.950 0.032 0.000 2.492 31 F HA 0.590 5.116 4.527 -0.002 0.000 0.327 31 F C 0.464 176.291 175.800 0.044 0.000 1.079 31 F CA -0.645 57.387 58.000 0.054 0.000 0.967 31 F CB 2.105 41.215 39.000 0.183 0.000 1.169 31 F HN 0.149 nan 8.300 nan 0.000 0.472 32 S N 1.940 117.741 115.700 0.169 0.000 2.472 32 S HA 0.852 5.321 4.470 -0.002 0.000 0.303 32 S C -1.185 173.510 174.600 0.158 0.000 1.099 32 S CA -0.699 57.580 58.200 0.132 0.000 1.077 32 S CB 1.573 64.803 63.200 0.050 0.000 1.031 32 S HN 0.350 nan 8.310 nan 0.000 0.487 33 V N 2.373 122.378 119.914 0.153 0.000 2.540 33 V HA 0.562 4.681 4.120 -0.002 0.000 0.302 33 V C -1.002 175.168 176.094 0.127 0.000 1.035 33 V CA -0.565 61.820 62.300 0.141 0.000 0.873 33 V CB 1.701 33.657 31.823 0.221 0.000 0.992 33 V HN 1.030 nan 8.190 nan 0.000 0.428 34 D N 2.608 123.076 120.400 0.113 0.000 2.593 34 D HA 0.475 5.114 4.640 -0.002 0.000 0.251 34 D C -1.453 174.968 176.300 0.202 0.000 1.140 34 D CA -0.209 53.864 54.000 0.122 0.000 0.855 34 D CB 1.721 42.565 40.800 0.074 0.000 1.267 34 D HN 0.525 nan 8.370 nan 0.000 0.532 35 D N 2.863 123.385 120.400 0.202 0.000 2.505 35 D HA 0.278 4.916 4.640 -0.002 0.000 0.250 35 D C -0.366 176.012 176.300 0.130 0.000 1.164 35 D CA -0.495 53.649 54.000 0.240 0.000 0.870 35 D CB 0.917 41.821 40.800 0.174 0.000 1.160 35 D HN 0.213 nan 8.370 nan 0.000 0.549 36 N N 1.789 120.570 118.700 0.135 0.000 2.230 36 N HA 0.233 4.972 4.740 -0.002 0.000 0.202 36 N C 0.546 176.090 175.510 0.057 0.000 1.119 36 N CA -0.102 52.998 53.050 0.083 0.000 0.851 36 N CB 1.431 39.968 38.487 0.083 0.000 0.990 36 N HN 0.456 nan 8.380 nan 0.000 0.497 37 G N -0.561 108.264 108.800 0.042 0.000 3.140 37 G HA2 0.557 4.516 3.960 -0.002 0.000 0.271 37 G HA3 0.557 4.516 3.960 -0.002 0.000 0.271 37 G C -0.897 173.973 174.900 -0.050 0.000 1.370 37 G CA -0.413 44.689 45.100 0.002 0.000 1.014 37 G HN 0.111 nan 8.290 nan 0.000 0.541 38 S N -2.351 113.311 115.700 -0.064 0.000 2.568 38 S HA 0.617 5.086 4.470 -0.002 0.000 0.302 38 S C 0.911 175.438 174.600 -0.123 0.000 1.082 38 S CA 0.435 58.585 58.200 -0.083 0.000 1.009 38 S CB 1.486 64.656 63.200 -0.050 0.000 1.069 38 S HN 2.537 nan 8.310 nan 0.000 0.500 39 G N 1.516 110.237 108.800 -0.132 0.000 2.162 39 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.260 39 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.260 39 G C -0.197 174.572 174.900 -0.219 0.000 0.976 39 G CA 0.255 45.272 45.100 -0.138 0.000 0.655 39 G HN 0.906 nan 8.290 nan 0.000 0.533 40 N N -0.713 117.772 118.700 -0.358 0.000 2.508 40 N HA 0.482 5.221 4.740 -0.002 0.000 0.264 40 N C -0.312 174.881 175.510 -0.528 0.000 1.216 40 N CA 0.113 52.772 53.050 -0.652 0.000 0.943 40 N CB 1.569 39.264 38.487 -1.320 0.000 1.113 40 N HN 0.124 nan 8.380 nan 0.000 0.447 41 V N 2.413 122.066 119.914 -0.434 0.000 2.638 41 V HA 0.386 4.505 4.120 -0.002 0.000 0.306 41 V C -1.291 174.858 176.094 0.092 0.000 1.052 41 V CA -0.724 61.488 62.300 -0.147 0.000 0.885 41 V CB 1.350 33.129 31.823 -0.074 0.000 0.999 41 V HN 0.506 nan 8.190 nan 0.000 0.424 42 F N 5.944 125.886 119.950 -0.013 0.000 2.460 42 F HA 0.760 5.286 4.527 -0.002 0.000 0.341 42 F C -0.734 175.044 175.800 -0.036 0.000 1.130 42 F CA -1.368 56.664 58.000 0.055 0.000 0.962 42 F CB 1.656 40.735 39.000 0.131 0.000 1.171 42 F HN 0.231 nan 8.300 nan 0.000 0.436 43 V N 6.284 126.138 119.914 -0.100 0.000 2.357 43 V HA 0.388 4.506 4.120 -0.002 0.000 0.284 43 V C -0.575 175.261 176.094 -0.430 0.000 1.018 43 V CA -0.674 61.456 62.300 -0.283 0.000 0.841 43 V CB 1.232 32.989 31.823 -0.111 0.000 0.991 43 V HN 0.926 nan 8.190 nan 0.000 0.437 44 C N 4.707 123.644 119.300 -0.605 0.000 2.396 44 C HA 0.834 5.293 4.460 -0.002 0.000 0.321 44 C C 0.999 175.826 174.990 -0.272 0.000 1.233 44 C CA -0.149 58.558 59.018 -0.519 0.000 1.440 44 C CB 0.357 27.555 27.740 -0.905 0.000 2.110 44 C HN 1.057 nan 8.230 nan 0.000 0.473 45 G N 3.126 111.839 108.800 -0.146 0.000 2.516 45 G HA2 0.268 4.226 3.960 -0.002 0.000 0.276 45 G HA3 0.268 4.226 3.960 -0.002 0.000 0.276 45 G C -0.488 174.378 174.900 -0.056 0.000 1.390 45 G CA -0.153 44.897 45.100 -0.084 0.000 1.050 45 G HN 0.785 nan 8.290 nan 0.000 0.519 46 D N 0.829 121.212 120.400 -0.028 0.000 2.374 46 D HA 0.221 4.860 4.640 -0.002 0.000 0.240 46 D C 0.601 176.909 176.300 0.013 0.000 1.229 46 D CA 0.323 54.317 54.000 -0.010 0.000 0.895 46 D CB 0.982 41.777 40.800 -0.008 0.000 1.046 46 D HN 0.075 nan 8.370 nan 0.000 0.498 47 L N 1.221 122.463 121.223 0.031 0.000 2.468 47 L HA 0.454 4.793 4.340 -0.002 0.000 0.254 47 L C 0.315 177.209 176.870 0.039 0.000 1.171 47 L CA -0.895 53.978 54.840 0.054 0.000 0.809 47 L CB 0.885 43.005 42.059 0.101 0.000 1.155 47 L HN -0.022 nan 8.230 nan 0.000 0.473 48 V N 0.368 120.306 119.914 0.039 0.000 2.604 48 V HA 0.248 4.367 4.120 -0.002 0.000 0.305 48 V C 0.218 176.324 176.094 0.019 0.000 1.043 48 V CA -0.701 61.615 62.300 0.026 0.000 0.888 48 V CB 1.403 33.242 31.823 0.026 0.000 0.995 48 V HN 0.895 nan 8.190 nan 0.000 0.429 49 N N 2.221 120.926 118.700 0.008 0.000 2.716 49 N HA -0.200 4.538 4.740 -0.002 0.000 0.250 49 N C -0.135 175.358 175.510 -0.029 0.000 1.033 49 N CA 1.111 54.158 53.050 -0.004 0.000 0.727 49 N CB -0.500 37.993 38.487 0.009 0.000 0.950 49 N HN 0.785 nan 8.380 nan 0.000 0.541 50 S N 0.074 115.750 115.700 -0.039 0.000 2.565 50 S HA 0.739 5.207 4.470 -0.002 0.000 0.290 50 S C -0.114 174.381 174.600 -0.174 0.000 1.150 50 S CA -0.657 57.493 58.200 -0.084 0.000 1.058 50 S CB 1.976 65.170 63.200 -0.010 0.000 1.032 50 S HN 0.483 nan 8.310 nan 0.000 0.510 51 K N 0.356 120.560 120.400 -0.327 0.000 2.587 51 K HA 0.404 4.723 4.320 -0.002 0.000 0.276 51 K C -1.345 174.842 176.600 -0.688 0.000 0.956 51 K CA -0.780 55.233 56.287 -0.456 0.000 0.857 51 K CB 0.868 33.066 32.500 -0.504 0.000 1.431 51 K HN 0.345 nan 8.250 nan 0.000 0.420 52 E N 0.120 119.972 120.200 -0.579 0.000 2.416 52 E HA -0.193 4.156 4.350 -0.002 0.000 0.249 52 E C -1.284 175.000 176.600 -0.526 0.000 1.124 52 E CA 0.922 56.968 56.400 -0.589 0.000 0.732 52 E CB -1.738 27.357 29.700 -1.008 0.000 1.286 52 E HN 0.782 nan 8.360 nan 0.000 0.394 53 N N 0.443 118.789 118.700 -0.590 0.000 2.472 53 N HA 0.537 5.276 4.740 -0.002 0.000 0.289 53 N C -0.399 174.763 175.510 -0.579 0.000 1.156 53 N CA -0.437 52.148 53.050 -0.774 0.000 0.940 53 N CB 1.272 38.781 38.487 -1.630 0.000 1.200 53 N HN -0.039 nan 8.380 nan 0.000 0.511 54 K N 0.336 120.518 120.400 -0.363 0.000 2.498 54 K HA 0.577 4.896 4.320 -0.002 0.000 0.254 54 K C -1.804 174.780 176.600 -0.026 0.000 0.933 54 K CA -0.742 55.481 56.287 -0.107 0.000 0.806 54 K CB 2.804 35.255 32.500 -0.082 0.000 1.301 54 K HN 0.170 nan 8.250 nan 0.000 0.432 55 V N 2.318 122.217 119.914 -0.024 0.000 2.588 55 V HA 0.477 4.596 4.120 -0.002 0.000 0.304 55 V C -1.705 174.244 176.094 -0.242 0.000 1.042 55 V CA -0.318 61.844 62.300 -0.229 0.000 0.877 55 V CB 1.822 33.334 31.823 -0.517 0.000 0.996 55 V HN 0.798 nan 8.190 nan 0.000 0.425 56 Q N 5.412 125.050 119.800 -0.271 0.000 2.309 56 Q HA 0.538 4.876 4.340 -0.002 0.000 0.270 56 Q C -1.960 173.966 176.000 -0.122 0.000 1.023 56 Q CA -0.232 55.489 55.803 -0.136 0.000 0.758 56 Q CB 1.497 30.199 28.738 -0.061 0.000 1.247 56 Q HN 0.666 nan 8.270 nan 0.000 0.455 57 F N 3.306 123.335 119.950 0.132 0.000 2.334 57 F HA 0.417 4.943 4.527 -0.002 0.000 0.367 57 F C 0.254 176.107 175.800 0.089 0.000 1.115 57 F CA -0.689 57.390 58.000 0.132 0.000 1.116 57 F CB 0.999 40.008 39.000 0.014 0.000 1.230 57 F HN 0.502 nan 8.300 nan 0.000 0.484 58 N N 3.099 121.952 118.700 0.255 0.000 3.025 58 N HA 0.462 5.200 4.740 -0.002 0.000 0.315 58 N C 0.246 175.846 175.510 0.151 0.000 1.511 58 N CA -0.169 52.978 53.050 0.161 0.000 1.097 58 N CB 1.133 39.685 38.487 0.108 0.000 1.395 58 N HN 0.828 nan 8.380 nan 0.000 0.511 59 G N -0.091 108.802 108.800 0.154 0.000 2.321 59 G HA2 0.119 4.078 3.960 -0.002 0.000 0.296 59 G HA3 0.119 4.078 3.960 -0.002 0.000 0.296 59 G C -1.701 173.235 174.900 0.060 0.000 1.287 59 G CA -0.704 44.460 45.100 0.107 0.000 0.846 59 G HN 0.123 nan 8.290 nan 0.000 0.508 60 N N -0.115 118.601 118.700 0.025 0.000 2.335 60 N HA 0.419 5.157 4.740 -0.002 0.000 0.304 60 N C 0.048 175.527 175.510 -0.051 0.000 1.135 60 N CA -0.433 52.598 53.050 -0.031 0.000 0.817 60 N CB 1.426 39.901 38.487 -0.020 0.000 1.294 60 N HN 0.787 nan 8.380 nan 0.000 0.497 61 N N -0.505 118.133 118.700 -0.104 0.000 2.735 61 N HA -0.213 4.525 4.740 -0.002 0.000 0.248 61 N C -1.219 174.238 175.510 -0.088 0.000 1.083 61 N CA 0.416 53.411 53.050 -0.091 0.000 0.703 61 N CB -1.246 37.217 38.487 -0.040 0.000 1.005 61 N HN 0.582 nan 8.380 nan 0.000 0.550 62 N N 0.801 119.391 118.700 -0.184 0.000 2.489 62 N HA 0.472 5.211 4.740 -0.002 0.000 0.284 62 N C -0.399 174.947 175.510 -0.273 0.000 1.158 62 N CA -0.356 52.546 53.050 -0.246 0.000 0.965 62 N CB 1.207 39.405 38.487 -0.480 0.000 1.195 62 N HN 0.132 nan 8.380 nan 0.000 0.506 63 K N 1.301 121.592 120.400 -0.183 0.000 2.507 63 K HA 0.454 4.773 4.320 -0.002 0.000 0.251 63 K C -1.987 174.624 176.600 0.018 0.000 0.943 63 K CA -0.700 55.560 56.287 -0.044 0.000 0.794 63 K CB 1.165 33.729 32.500 0.107 0.000 1.188 63 K HN 0.347 nan 8.250 nan 0.000 0.428 64 L N 6.168 127.484 121.223 0.156 0.000 2.325 64 L HA 0.577 4.916 4.340 -0.002 0.000 0.281 64 L C -1.542 175.452 176.870 0.206 0.000 1.004 64 L CA -0.303 54.690 54.840 0.256 0.000 0.823 64 L CB 1.245 43.502 42.059 0.330 0.000 1.236 64 L HN 0.623 nan 8.230 nan 0.000 0.415 65 I N 6.538 127.132 120.570 0.040 0.000 2.418 65 I HA 0.453 4.621 4.170 -0.002 0.000 0.287 65 I C -0.752 175.376 176.117 0.019 0.000 1.008 65 I CA -0.341 60.963 61.300 0.006 0.000 1.104 65 I CB 1.661 39.610 38.000 -0.085 0.000 1.264 65 I HN 0.496 nan 8.210 nan 0.000 0.438 66 I N 5.954 126.547 120.570 0.038 0.000 2.418 66 I HA 0.344 4.513 4.170 -0.002 0.000 0.287 66 I C 0.032 176.146 176.117 -0.006 0.000 1.008 66 I CA -0.603 60.724 61.300 0.045 0.000 1.104 66 I CB 1.714 39.786 38.000 0.121 0.000 1.264 66 I HN 0.570 nan 8.210 nan 0.000 0.438 67 E N 3.729 123.927 120.200 -0.003 0.000 2.351 67 E HA 0.170 4.519 4.350 -0.002 0.000 0.255 67 E C -0.840 175.765 176.600 0.008 0.000 1.188 67 E CA -0.852 55.540 56.400 -0.013 0.000 0.940 67 E CB 0.798 30.488 29.700 -0.016 0.000 1.094 67 E HN 0.399 nan 8.360 nan 0.000 0.474 68 D N 1.361 121.763 120.400 0.003 0.000 2.449 68 D HA -0.039 4.600 4.640 -0.002 0.000 0.236 68 D C -0.169 176.149 176.300 0.030 0.000 1.149 68 D CA 0.730 54.736 54.000 0.010 0.000 0.878 68 D CB 0.226 41.030 40.800 0.006 0.000 1.198 68 D HN 0.356 nan 8.370 nan 0.000 0.446 69 D N -0.693 119.726 120.400 0.031 0.000 3.076 69 D HA -0.162 4.477 4.640 -0.002 0.000 0.218 69 D C -0.370 175.961 176.300 0.052 0.000 1.156 69 D CA 0.420 54.443 54.000 0.038 0.000 0.921 69 D CB -1.335 39.486 40.800 0.035 0.000 1.113 69 D HN 0.074 nan 8.370 nan 0.000 0.418 70 V N 0.741 120.692 119.914 0.062 0.000 2.649 70 V HA 0.156 4.275 4.120 -0.002 0.000 0.292 70 V C 0.885 177.024 176.094 0.073 0.000 1.055 70 V CA -0.183 62.163 62.300 0.076 0.000 1.023 70 V CB 1.859 33.738 31.823 0.094 0.000 0.992 70 V HN 0.079 nan 8.190 nan 0.000 0.480 71 E N 3.493 123.731 120.200 0.064 0.000 2.092 71 E HA 0.351 4.699 4.350 -0.002 0.000 0.271 71 E C -1.468 175.164 176.600 0.053 0.000 0.919 71 E CA -0.521 55.909 56.400 0.051 0.000 0.760 71 E CB 0.999 30.722 29.700 0.038 0.000 1.106 71 E HN 0.759 nan 8.360 nan 0.000 0.408 72 C N 5.239 124.569 119.300 0.051 0.000 2.298 72 C HA 0.539 4.997 4.460 -0.002 0.000 0.323 72 C C -0.182 174.762 174.990 -0.077 0.000 1.284 72 C CA -0.739 58.294 59.018 0.024 0.000 1.577 72 C CB -0.100 27.688 27.740 0.080 0.000 2.249 72 C HN 0.710 nan 8.230 nan 0.000 0.497 73 R N 2.399 122.875 120.500 -0.040 0.000 2.502 73 R HA 0.301 4.640 4.340 -0.002 0.000 0.300 73 R C -0.558 175.807 176.300 0.109 0.000 0.984 73 R CA -0.585 55.458 56.100 -0.095 0.000 0.882 73 R CB 0.872 31.209 30.300 0.062 0.000 1.180 73 R HN 0.896 nan 8.270 nan 0.000 0.444 74 W N 2.957 124.200 121.300 -0.095 0.000 5.770 74 W HA -0.233 4.426 4.660 -0.002 0.000 0.389 74 W C -0.682 175.786 176.519 -0.084 0.000 1.469 74 W CA 0.218 57.509 57.345 -0.090 0.000 0.975 74 W CB -1.180 28.248 29.460 -0.053 0.000 2.622 74 W HN 0.375 nan 8.180 nan 0.000 1.500 75 L N 1.113 122.323 121.223 -0.022 0.000 2.292 75 L HA 0.590 4.929 4.340 -0.002 0.000 0.284 75 L C 0.505 177.330 176.870 -0.075 0.000 1.065 75 L CA 0.737 55.569 54.840 -0.014 0.000 0.806 75 L CB 1.429 43.478 42.059 -0.016 0.000 1.175 75 L HN -0.048 nan 8.230 nan 0.000 0.431 76 T N 4.738 119.274 114.554 -0.030 0.000 2.809 76 T HA 0.566 4.914 4.350 -0.002 0.000 0.284 76 T C -0.859 173.786 174.700 -0.091 0.000 0.992 76 T CA -0.403 61.657 62.100 -0.065 0.000 0.957 76 T CB 1.390 70.228 68.868 -0.051 0.000 0.942 76 T HN 0.344 nan 8.240 nan 0.000 0.439 77 V N 5.229 125.060 119.914 -0.138 0.000 2.378 77 V HA 0.517 4.635 4.120 -0.002 0.000 0.288 77 V C -0.267 175.606 176.094 -0.368 0.000 1.016 77 V CA -0.764 61.374 62.300 -0.270 0.000 0.840 77 V CB 1.147 32.798 31.823 -0.286 0.000 0.994 77 V HN 0.804 nan 8.190 nan 0.000 0.431 78 I N 4.974 125.308 120.570 -0.394 0.000 2.378 78 I HA 0.482 4.650 4.170 -0.002 0.000 0.291 78 I C -0.937 174.935 176.117 -0.408 0.000 0.992 78 I CA -0.302 60.818 61.300 -0.301 0.000 1.154 78 I CB 1.698 39.600 38.000 -0.162 0.000 1.315 78 I HN 0.412 nan 8.210 nan 0.000 0.448 79 F N 5.370 125.253 119.950 -0.110 0.000 2.388 79 F HA 0.487 5.013 4.527 -0.002 0.000 0.358 79 F C 0.423 176.239 175.800 0.028 0.000 1.122 79 F CA -0.555 57.437 58.000 -0.012 0.000 1.056 79 F CB 1.021 40.065 39.000 0.073 0.000 1.155 79 F HN 0.239 nan 8.300 nan 0.000 0.461 80 R N 2.706 123.307 120.500 0.168 0.000 2.343 80 R HA 0.646 4.984 4.340 -0.002 0.000 0.320 80 R C 0.412 176.792 176.300 0.132 0.000 0.956 80 R CA -0.455 55.716 56.100 0.119 0.000 0.836 80 R CB 1.490 31.822 30.300 0.053 0.000 1.151 80 R HN 0.899 nan 8.270 nan 0.000 0.450 81 G N 2.861 111.734 108.800 0.121 0.000 2.593 81 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.237 81 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.237 81 G C -1.099 173.874 174.900 0.122 0.000 1.312 81 G CA -0.515 44.647 45.100 0.104 0.000 0.896 81 G HN 0.559 nan 8.290 nan 0.000 0.574 82 D N 0.921 121.379 120.400 0.096 0.000 2.350 82 D HA 0.562 5.201 4.640 -0.002 0.000 0.238 82 D C 0.777 177.130 176.300 0.089 0.000 0.989 82 D CA -0.213 53.834 54.000 0.078 0.000 0.921 82 D CB 0.934 41.762 40.800 0.047 0.000 1.297 82 D HN 0.592 nan 8.370 nan 0.000 0.490 83 N N 0.474 119.216 118.700 0.070 0.000 2.741 83 N HA -0.157 4.581 4.740 -0.002 0.000 0.250 83 N C -0.623 174.971 175.510 0.139 0.000 1.115 83 N CA 0.487 53.584 53.050 0.078 0.000 0.724 83 N CB -1.161 37.360 38.487 0.055 0.000 1.090 83 N HN 0.471 nan 8.380 nan 0.000 0.558 84 N N 0.162 118.983 118.700 0.202 0.000 2.483 84 N HA 0.334 5.073 4.740 -0.002 0.000 0.269 84 N C -0.463 175.292 175.510 0.408 0.000 1.209 84 N CA 0.135 53.383 53.050 0.330 0.000 0.969 84 N CB 0.969 39.769 38.487 0.523 0.000 1.173 84 N HN 0.239 nan 8.380 nan 0.000 0.475 85 Y N -0.011 120.468 120.300 0.299 0.000 2.401 85 Y HA 0.373 4.922 4.550 -0.002 0.000 0.330 85 Y C -1.642 174.427 175.900 0.283 0.000 1.071 85 Y CA -0.625 57.630 58.100 0.259 0.000 1.049 85 Y CB 1.067 39.616 38.460 0.148 0.000 1.239 85 Y HN 0.161 nan 8.280 nan 0.000 0.437 86 V N 7.247 127.119 119.914 -0.071 0.000 2.531 86 V HA 0.600 4.719 4.120 -0.002 0.000 0.301 86 V C -0.869 175.046 176.094 -0.298 0.000 1.034 86 V CA -0.819 61.433 62.300 -0.080 0.000 0.865 86 V CB 1.837 33.684 31.823 0.040 0.000 0.995 86 V HN 0.742 nan 8.190 nan 0.000 0.424 87 R N 4.906 125.284 120.500 -0.203 0.000 2.532 87 R HA 0.692 5.030 4.340 -0.002 0.000 0.297 87 R C -1.682 174.643 176.300 0.043 0.000 0.984 87 R CA -0.595 55.417 56.100 -0.147 0.000 0.884 87 R CB 1.532 31.755 30.300 -0.129 0.000 1.182 87 R HN 0.732 nan 8.270 nan 0.000 0.442 88 I N 4.502 125.093 120.570 0.035 0.000 2.354 88 I HA 0.270 4.439 4.170 -0.002 0.000 0.286 88 I C -0.297 175.880 176.117 0.100 0.000 1.007 88 I CA -0.910 60.460 61.300 0.118 0.000 1.167 88 I CB 1.376 39.443 38.000 0.111 0.000 1.320 88 I HN 0.619 nan 8.210 nan 0.000 0.458 89 H N 4.585 123.714 119.070 0.099 0.000 2.603 89 H HA 0.181 4.736 4.556 -0.002 0.000 0.370 89 H C -0.004 175.382 175.328 0.097 0.000 1.225 89 H CA -0.384 55.732 56.048 0.114 0.000 1.410 89 H CB 0.661 30.527 29.762 0.173 0.000 1.495 89 H HN 0.450 nan 8.280 nan 0.000 0.602 90 K N 1.468 121.985 120.400 0.196 0.000 2.469 90 K HA -0.096 4.222 4.320 -0.002 0.000 0.274 90 K C -0.050 176.623 176.600 0.121 0.000 0.983 90 K CA 0.032 56.392 56.287 0.121 0.000 0.974 90 K CB 0.236 32.789 32.500 0.089 0.000 0.913 90 K HN 0.686 nan 8.250 nan 0.000 0.493 91 N N -0.590 118.163 118.700 0.088 0.000 2.828 91 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 91 N C -1.004 174.556 175.510 0.083 0.000 1.044 91 N CA 1.227 54.323 53.050 0.077 0.000 0.851 91 N CB -1.191 37.338 38.487 0.070 0.000 1.136 91 N HN 0.673 nan 8.380 nan 0.000 0.572 92 S N 0.292 116.048 115.700 0.094 0.000 2.669 92 S HA 0.489 4.958 4.470 -0.002 0.000 0.270 92 S C 0.464 175.098 174.600 0.056 0.000 1.225 92 S CA -0.314 57.934 58.200 0.080 0.000 0.991 92 S CB 1.906 65.162 63.200 0.093 0.000 0.987 92 S HN 0.086 nan 8.310 nan 0.000 0.552 93 K N 1.146 121.564 120.400 0.030 0.000 2.507 93 K HA 0.600 4.919 4.320 -0.002 0.000 0.252 93 K C -1.263 175.331 176.600 -0.011 0.000 0.943 93 K CA -0.282 56.018 56.287 0.021 0.000 0.808 93 K CB 2.025 34.536 32.500 0.019 0.000 1.142 93 K HN 0.497 nan 8.250 nan 0.000 0.426 94 I N 1.886 122.460 120.570 0.006 0.000 2.769 94 I HA 0.432 4.601 4.170 -0.002 0.000 0.298 94 I C -1.619 174.519 176.117 0.035 0.000 1.128 94 I CA -0.528 60.760 61.300 -0.020 0.000 1.031 94 I CB 1.766 39.764 38.000 -0.003 0.000 1.235 94 I HN 0.539 nan 8.210 nan 0.000 0.423 95 K N 4.135 124.564 120.400 0.049 0.000 2.495 95 K HA 0.865 5.184 4.320 -0.002 0.000 0.268 95 K C -0.476 176.239 176.600 0.191 0.000 1.008 95 K CA -0.492 55.871 56.287 0.127 0.000 0.882 95 K CB 2.085 34.668 32.500 0.137 0.000 1.443 95 K HN 0.962 nan 8.250 nan 0.000 0.447 96 G N 0.718 109.629 108.800 0.186 0.000 2.472 96 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.205 96 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.205 96 G C -1.769 173.197 174.900 0.111 0.000 1.270 96 G CA -0.754 44.454 45.100 0.181 0.000 0.974 96 G HN 0.568 nan 8.290 nan 0.000 0.542 97 D N 0.429 120.850 120.400 0.035 0.000 2.593 97 D HA 0.564 5.202 4.640 -0.002 0.000 0.251 97 D C -0.345 175.883 176.300 -0.121 0.000 1.140 97 D CA -0.140 53.830 54.000 -0.050 0.000 0.855 97 D CB 1.752 42.504 40.800 -0.079 0.000 1.267 97 D HN 0.466 nan 8.370 nan 0.000 0.532 98 I N 1.988 122.492 120.570 -0.109 0.000 2.355 98 I HA 0.244 4.413 4.170 -0.002 0.000 0.288 98 I C -0.350 175.635 176.117 -0.220 0.000 0.999 98 I CA -0.902 60.305 61.300 -0.154 0.000 1.163 98 I CB 1.983 39.929 38.000 -0.091 0.000 1.316 98 I HN -0.062 nan 8.210 nan 0.000 0.454 99 V N 5.819 125.609 119.914 -0.206 0.000 2.357 99 V HA 0.588 4.706 4.120 -0.002 0.000 0.284 99 V C 0.259 176.244 176.094 -0.181 0.000 1.018 99 V CA -0.556 61.620 62.300 -0.207 0.000 0.841 99 V CB 1.473 33.207 31.823 -0.148 0.000 0.991 99 V HN 0.805 nan 8.190 nan 0.000 0.437 100 A N 3.672 126.353 122.820 -0.232 0.000 2.258 100 A HA 0.777 5.095 4.320 -0.002 0.000 0.316 100 A C 0.091 177.677 177.584 0.004 0.000 1.279 100 A CA -0.349 51.623 52.037 -0.108 0.000 0.876 100 A CB 0.640 19.562 19.000 -0.130 0.000 1.170 100 A HN 0.694 nan 8.150 nan 0.000 0.520 101 T N 2.294 116.865 114.554 0.029 0.000 2.812 101 T HA 0.442 4.790 4.350 -0.002 0.000 0.282 101 T C -0.239 174.503 174.700 0.070 0.000 0.990 101 T CA -0.550 61.579 62.100 0.047 0.000 0.960 101 T CB 0.874 69.749 68.868 0.011 0.000 0.948 101 T HN 0.693 nan 8.240 nan 0.000 0.438 102 K N 1.995 122.447 120.400 0.087 0.000 3.148 102 K HA -0.158 4.160 4.320 -0.002 0.000 0.267 102 K C 0.717 177.364 176.600 0.080 0.000 0.996 102 K CA 0.737 57.071 56.287 0.079 0.000 0.737 102 K CB -1.621 30.918 32.500 0.065 0.000 1.308 102 K HN 1.280 nan 8.250 nan 0.000 0.470 103 G N -0.534 108.328 108.800 0.103 0.000 2.255 103 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.239 103 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.239 103 G C -0.137 174.823 174.900 0.101 0.000 1.083 103 G CA 0.031 45.190 45.100 0.098 0.000 0.826 103 G HN 0.344 nan 8.290 nan 0.000 0.493 104 S N -0.402 115.372 115.700 0.123 0.000 2.654 104 S HA 0.723 5.191 4.470 -0.002 0.000 0.283 104 S C 0.239 174.939 174.600 0.167 0.000 1.180 104 S CA -0.556 57.711 58.200 0.112 0.000 1.021 104 S CB 1.636 64.883 63.200 0.078 0.000 1.018 104 S HN 0.433 nan 8.310 nan 0.000 0.532 105 K N 1.369 121.864 120.400 0.157 0.000 2.345 105 K HA 0.632 4.951 4.320 -0.002 0.000 0.255 105 K C -1.589 175.120 176.600 0.180 0.000 0.934 105 K CA -0.626 55.801 56.287 0.233 0.000 0.801 105 K CB 1.929 34.562 32.500 0.221 0.000 1.137 105 K HN 0.271 nan 8.250 nan 0.000 0.424 106 V N 4.874 124.900 119.914 0.186 0.000 2.483 106 V HA 0.440 4.558 4.120 -0.002 0.000 0.297 106 V C -0.712 175.475 176.094 0.156 0.000 1.027 106 V CA -0.879 61.498 62.300 0.130 0.000 0.855 106 V CB 1.506 33.370 31.823 0.067 0.000 0.995 106 V HN 0.625 nan 8.190 nan 0.000 0.424 107 I N 5.928 126.597 120.570 0.164 0.000 2.498 107 I HA 0.563 4.732 4.170 -0.002 0.000 0.290 107 I C -0.422 175.785 176.117 0.151 0.000 1.032 107 I CA -0.730 60.686 61.300 0.194 0.000 1.073 107 I CB 2.042 40.178 38.000 0.227 0.000 1.251 107 I HN 0.452 nan 8.210 nan 0.000 0.426 108 I N 4.408 125.088 120.570 0.183 0.000 2.418 108 I HA 0.465 4.634 4.170 -0.002 0.000 0.287 108 I C 0.803 177.007 176.117 0.144 0.000 1.008 108 I CA -0.458 60.916 61.300 0.124 0.000 1.104 108 I CB 2.126 40.191 38.000 0.108 0.000 1.264 108 I HN 0.671 nan 8.210 nan 0.000 0.438 109 G N 5.361 114.147 108.800 -0.023 0.000 2.621 109 G HA2 0.358 4.317 3.960 -0.002 0.000 0.271 109 G HA3 0.358 4.317 3.960 -0.002 0.000 0.271 109 G C -0.040 174.984 174.900 0.205 0.000 1.236 109 G CA -0.647 44.380 45.100 -0.121 0.000 0.958 109 G HN 0.555 nan 8.290 nan 0.000 0.512 110 R N -0.414 120.373 120.500 0.478 0.000 2.590 110 R HA 0.237 4.576 4.340 -0.002 0.000 0.274 110 R C 0.467 176.900 176.300 0.221 0.000 1.061 110 R CA -0.030 56.248 56.100 0.297 0.000 1.081 110 R CB 0.402 30.790 30.300 0.146 0.000 0.984 110 R HN 0.702 nan 8.270 nan 0.000 0.448 111 R N -0.769 119.824 120.500 0.156 0.000 3.875 111 R HA -0.167 4.171 4.340 -0.002 0.000 0.321 111 R C -0.531 175.848 176.300 0.132 0.000 1.196 111 R CA 1.003 57.181 56.100 0.130 0.000 0.868 111 R CB -2.015 28.363 30.300 0.130 0.000 1.333 111 R HN 0.585 nan 8.270 nan 0.000 0.522 112 T N 1.077 115.700 114.554 0.116 0.000 2.845 112 T HA 0.357 4.705 4.350 -0.002 0.000 0.288 112 T C 0.581 175.296 174.700 0.024 0.000 0.980 112 T CA 0.025 62.170 62.100 0.075 0.000 1.071 112 T CB 1.442 70.341 68.868 0.051 0.000 0.941 112 T HN 0.273 nan 8.240 nan 0.000 0.487 113 T N 1.254 115.807 114.554 -0.002 0.000 2.823 113 T HA 0.773 5.121 4.350 -0.002 0.000 0.279 113 T C -0.469 174.170 174.700 -0.102 0.000 0.998 113 T CA -0.804 61.275 62.100 -0.035 0.000 0.994 113 T CB 0.521 69.381 68.868 -0.014 0.000 0.960 113 T HN 0.437 nan 8.240 nan 0.000 0.448 114 I N 2.176 122.661 120.570 -0.142 0.000 2.499 114 I HA 0.535 4.703 4.170 -0.002 0.000 0.288 114 I C 0.886 176.920 176.117 -0.137 0.000 1.048 114 I CA -1.018 60.130 61.300 -0.253 0.000 1.062 114 I CB 2.067 39.733 38.000 -0.557 0.000 1.238 114 I HN 0.950 nan 8.210 nan 0.000 0.426 115 G N 3.699 112.452 108.800 -0.079 0.000 2.562 115 G HA2 0.586 4.544 3.960 -0.002 0.000 0.275 115 G HA3 0.586 4.544 3.960 -0.002 0.000 0.275 115 G C 0.033 174.957 174.900 0.039 0.000 1.196 115 G CA -0.423 44.673 45.100 -0.005 0.000 0.908 115 G HN 0.783 nan 8.290 nan 0.000 0.524 116 A N -1.100 121.746 122.820 0.042 0.000 2.520 116 A HA 0.516 4.835 4.320 -0.002 0.000 0.235 116 A C 1.590 179.211 177.584 0.061 0.000 1.065 116 A CA 1.266 53.331 52.037 0.048 0.000 0.764 116 A CB -0.277 18.720 19.000 -0.005 0.000 1.002 116 A HN 2.590 nan 8.150 nan 0.000 0.502 117 G N -0.011 108.830 108.800 0.068 0.000 2.175 117 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.244 117 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.244 117 G C 0.084 175.043 174.900 0.098 0.000 0.982 117 G CA 0.203 45.333 45.100 0.050 0.000 0.641 117 G HN 1.436 nan 8.290 nan 0.000 0.527 118 F N 2.459 122.395 119.950 -0.022 0.000 2.572 118 F HA 0.504 5.030 4.527 -0.003 0.000 0.370 118 F C 0.550 176.331 175.800 -0.031 0.000 1.103 118 F CA -0.060 57.925 58.000 -0.024 0.000 1.286 118 F CB 0.504 39.498 39.000 -0.010 0.000 1.105 118 F HN 0.293 nan 8.300 nan 0.000 0.583 119 E N 4.305 124.138 120.200 -0.613 0.000 2.275 119 E HA 0.513 4.862 4.350 -0.002 0.000 0.270 119 E C -1.501 174.658 176.600 -0.736 0.000 0.882 119 E CA -1.008 55.066 56.400 -0.543 0.000 0.758 119 E CB 2.472 32.006 29.700 -0.277 0.000 1.195 119 E HN 0.321 nan 8.360 nan 0.000 0.419 120 V N 2.757 122.329 119.914 -0.571 0.000 2.448 120 V HA 0.387 4.505 4.120 -0.002 0.000 0.295 120 V C -0.515 175.441 176.094 -0.230 0.000 1.025 120 V CA -0.788 61.279 62.300 -0.389 0.000 0.859 120 V CB 1.785 33.426 31.823 -0.302 0.000 0.988 120 V HN 0.444 nan 8.190 nan 0.000 0.431 121 V N 4.306 124.117 119.914 -0.173 0.000 2.487 121 V HA 0.775 4.894 4.120 -0.002 0.000 0.298 121 V C 0.190 176.232 176.094 -0.088 0.000 1.028 121 V CA -0.291 61.933 62.300 -0.126 0.000 0.860 121 V CB 1.947 33.699 31.823 -0.119 0.000 0.991 121 V HN 1.053 nan 8.190 nan 0.000 0.427 122 T N -0.131 114.382 114.554 -0.067 0.000 2.864 122 T HA 0.789 5.137 4.350 -0.002 0.000 0.289 122 T C -1.458 173.232 174.700 -0.016 0.000 1.082 122 T CA -0.678 61.403 62.100 -0.032 0.000 1.009 122 T CB 2.517 71.376 68.868 -0.015 0.000 1.234 122 T HN 0.570 nan 8.240 nan 0.000 0.526 123 D N 0.194 120.600 120.400 0.011 0.000 2.296 123 D HA 0.161 4.800 4.640 -0.002 0.000 0.224 123 D C -0.580 175.752 176.300 0.053 0.000 1.324 123 D CA -0.441 53.578 54.000 0.032 0.000 0.940 123 D CB 0.690 41.508 40.800 0.030 0.000 1.492 123 D HN 0.952 nan 8.370 nan 0.000 0.531 124 K N 2.000 122.432 120.400 0.053 0.000 3.278 124 K HA -0.232 4.087 4.320 -0.002 0.000 0.270 124 K C -0.721 175.904 176.600 0.041 0.000 0.955 124 K CA 1.303 57.620 56.287 0.049 0.000 0.723 124 K CB -1.979 30.547 32.500 0.043 0.000 1.382 124 K HN 0.656 nan 8.250 nan 0.000 0.461 125 C N -2.424 116.902 119.300 0.044 0.000 3.316 125 C HA 0.662 5.120 4.460 -0.002 0.000 0.360 125 C C -0.958 174.060 174.990 0.046 0.000 1.560 125 C CA -1.185 57.856 59.018 0.038 0.000 1.229 125 C CB 1.495 29.256 27.740 0.035 0.000 1.823 125 C HN 0.544 nan 8.230 nan 0.000 0.440 126 N N -0.606 118.120 118.700 0.043 0.000 2.284 126 N HA 0.705 5.444 4.740 -0.002 0.000 0.300 126 N C -1.582 173.957 175.510 0.048 0.000 1.047 126 N CA -0.519 52.564 53.050 0.056 0.000 0.821 126 N CB 2.254 40.775 38.487 0.058 0.000 1.337 126 N HN 0.627 nan 8.380 nan 0.000 0.482 127 V N 1.534 121.482 119.914 0.057 0.000 2.531 127 V HA 0.521 4.640 4.120 -0.002 0.000 0.301 127 V C -0.488 175.651 176.094 0.076 0.000 1.034 127 V CA -0.357 61.974 62.300 0.052 0.000 0.865 127 V CB 1.743 33.587 31.823 0.035 0.000 0.995 127 V HN 0.697 nan 8.190 nan 0.000 0.424 128 T N 6.209 120.803 114.554 0.066 0.000 2.881 128 T HA 0.677 5.025 4.350 -0.002 0.000 0.290 128 T C -0.585 174.143 174.700 0.047 0.000 1.000 128 T CA -0.258 61.879 62.100 0.062 0.000 0.978 128 T CB 1.334 70.230 68.868 0.047 0.000 0.997 128 T HN 0.389 nan 8.240 nan 0.000 0.443 129 I N 2.173 122.765 120.570 0.038 0.000 2.465 129 I HA 0.516 4.684 4.170 -0.002 0.000 0.291 129 I C 1.101 177.183 176.117 -0.059 0.000 1.014 129 I CA -0.932 60.376 61.300 0.012 0.000 1.093 129 I CB 1.846 39.865 38.000 0.032 0.000 1.267 129 I HN 0.718 nan 8.210 nan 0.000 0.431 130 G N 4.398 113.154 108.800 -0.073 0.000 2.570 130 G HA2 0.193 4.152 3.960 -0.002 0.000 0.276 130 G HA3 0.193 4.152 3.960 -0.002 0.000 0.276 130 G C -0.023 174.775 174.900 -0.170 0.000 1.346 130 G CA -0.383 44.607 45.100 -0.183 0.000 1.034 130 G HN 0.586 nan 8.290 nan 0.000 0.512 131 H N -0.374 118.742 119.070 0.075 0.000 2.607 131 H HA 0.154 4.708 4.556 -0.002 0.000 0.367 131 H C 0.122 175.551 175.328 0.168 0.000 1.181 131 H CA 0.354 56.465 56.048 0.105 0.000 1.402 131 H CB 0.784 30.621 29.762 0.125 0.000 1.474 131 H HN 0.550 nan 8.280 nan 0.000 0.596 132 D N -0.427 120.161 120.400 0.313 0.000 2.837 132 D HA -0.173 4.466 4.640 -0.002 0.000 0.230 132 D C -0.300 176.184 176.300 0.307 0.000 1.152 132 D CA 0.501 54.694 54.000 0.322 0.000 0.736 132 D CB -1.650 39.412 40.800 0.438 0.000 1.084 132 D HN 0.335 nan 8.370 nan 0.000 0.429 133 C N 0.590 120.007 119.300 0.196 0.000 2.459 133 C HA 0.585 5.043 4.460 -0.002 0.000 0.374 133 C C 1.173 176.207 174.990 0.074 0.000 1.241 133 C CA -0.630 58.469 59.018 0.135 0.000 2.352 133 C CB 1.066 28.835 27.740 0.048 0.000 2.490 133 C HN 0.377 nan 8.230 nan 0.000 0.583 134 M N 4.145 123.708 119.600 -0.062 0.000 2.023 134 M HA 0.484 4.963 4.480 -0.002 0.000 0.325 134 M C -1.373 174.860 176.300 -0.112 0.000 0.963 134 M CA -0.173 55.034 55.300 -0.155 0.000 0.928 134 M CB 0.041 32.394 32.600 -0.412 0.000 1.429 134 M HN 0.463 nan 8.290 nan 0.000 0.404 135 I N 4.209 124.733 120.570 -0.078 0.000 2.312 135 I HA 0.464 4.633 4.170 -0.002 0.000 0.290 135 I C 0.736 176.840 176.117 -0.022 0.000 1.008 135 I CA -0.403 60.867 61.300 -0.050 0.000 1.226 135 I CB 0.371 38.295 38.000 -0.126 0.000 1.371 135 I HN 0.749 nan 8.210 nan 0.000 0.468 136 A N 8.108 130.955 122.820 0.045 0.000 2.260 136 A HA 0.473 4.792 4.320 -0.002 0.000 0.278 136 A C 0.732 178.343 177.584 0.046 0.000 1.269 136 A CA -0.380 51.694 52.037 0.061 0.000 0.824 136 A CB 0.408 19.485 19.000 0.129 0.000 1.238 136 A HN 0.686 nan 8.150 nan 0.000 0.507 137 R N -0.207 120.324 120.500 0.052 0.000 2.641 137 R HA 0.228 4.566 4.340 -0.002 0.000 0.269 137 R C -0.832 175.494 176.300 0.042 0.000 1.074 137 R CA 0.156 56.284 56.100 0.048 0.000 1.133 137 R CB 0.070 30.393 30.300 0.039 0.000 1.029 137 R HN 0.705 nan 8.270 nan 0.000 0.488 138 D N -0.057 120.371 120.400 0.047 0.000 2.699 138 D HA -0.129 4.509 4.640 -0.002 0.000 0.239 138 D C -1.018 175.285 176.300 0.006 0.000 1.136 138 D CA 0.721 54.730 54.000 0.016 0.000 0.668 138 D CB -1.045 39.745 40.800 -0.017 0.000 1.060 138 D HN 0.087 nan 8.370 nan 0.000 0.429 139 V N 1.224 121.186 119.914 0.080 0.000 2.394 139 V HA 0.430 4.548 4.120 -0.002 0.000 0.282 139 V C 0.934 177.046 176.094 0.031 0.000 1.031 139 V CA -0.582 61.765 62.300 0.078 0.000 0.881 139 V CB 1.858 33.781 31.823 0.166 0.000 0.982 139 V HN 0.085 nan 8.190 nan 0.000 0.451 140 I N 6.069 126.602 120.570 -0.062 0.000 2.362 140 I HA 0.412 4.581 4.170 -0.002 0.000 0.289 140 I C -0.539 175.500 176.117 -0.130 0.000 0.994 140 I CA -0.426 60.786 61.300 -0.147 0.000 1.158 140 I CB 1.566 39.489 38.000 -0.128 0.000 1.315 140 I HN 0.350 nan 8.210 nan 0.000 0.451 141 L N 7.100 128.208 121.223 -0.191 0.000 2.283 141 L HA 0.488 4.827 4.340 -0.002 0.000 0.281 141 L C 0.217 177.012 176.870 -0.126 0.000 1.033 141 L CA -0.381 54.388 54.840 -0.119 0.000 0.848 141 L CB 0.697 42.708 42.059 -0.079 0.000 1.226 141 L HN 0.548 nan 8.230 nan 0.000 0.429 142 R N 2.726 123.169 120.500 -0.095 0.000 2.346 142 R HA 0.425 4.763 4.340 -0.002 0.000 0.309 142 R C 0.651 176.912 176.300 -0.064 0.000 1.119 142 R CA -0.123 55.923 56.100 -0.089 0.000 1.112 142 R CB 1.118 31.366 30.300 -0.087 0.000 1.132 142 R HN 0.771 nan 8.270 nan 0.000 0.538 143 A N 2.058 124.844 122.820 -0.055 0.000 2.218 143 A HA 0.053 4.372 4.320 -0.002 0.000 0.209 143 A C 0.576 178.146 177.584 -0.024 0.000 1.168 143 A CA 0.406 52.425 52.037 -0.030 0.000 0.804 143 A CB 0.317 19.307 19.000 -0.017 0.000 0.834 143 A HN 0.484 nan 8.150 nan 0.000 0.482 144 S N -1.104 114.570 115.700 -0.044 0.000 2.536 144 S HA 0.441 4.910 4.470 -0.002 0.000 0.287 144 S C -0.397 174.156 174.600 -0.077 0.000 1.101 144 S CA -0.603 57.568 58.200 -0.048 0.000 0.950 144 S CB 1.320 64.491 63.200 -0.048 0.000 1.056 144 S HN 0.172 nan 8.310 nan 0.000 0.481 145 D N 2.683 123.030 120.400 -0.087 0.000 2.277 145 D HA 0.194 4.832 4.640 -0.002 0.000 0.208 145 D C 1.679 177.897 176.300 -0.137 0.000 0.962 145 D CA 1.517 55.459 54.000 -0.097 0.000 0.865 145 D CB -0.025 40.717 40.800 -0.097 0.000 0.939 145 D HN 0.965 nan 8.370 nan 0.000 0.510 146 G N -0.529 108.153 108.800 -0.196 0.000 2.317 146 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.227 146 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.227 146 G C 0.334 174.863 174.900 -0.618 0.000 1.042 146 G CA 0.067 44.939 45.100 -0.379 0.000 0.623 146 G HN 0.425 nan 8.290 nan 0.000 0.509 147 H N 0.606 119.619 119.070 -0.096 0.000 2.930 147 H HA 0.473 5.028 4.556 -0.002 0.000 0.371 147 H C -2.705 172.508 175.328 -0.193 0.000 1.169 147 H CA -1.291 54.692 56.048 -0.107 0.000 1.157 147 H CB 2.109 31.827 29.762 -0.074 0.000 1.789 147 H HN 0.155 nan 8.280 nan 0.000 0.547 148 P HA 0.298 nan 4.420 nan 0.000 0.275 148 P C -0.196 176.779 177.300 -0.543 0.000 1.227 148 P CA -0.133 62.676 63.100 -0.485 0.000 0.781 148 P CB 1.007 32.359 31.700 -0.581 0.000 0.906 149 I N 2.847 123.005 120.570 -0.686 0.000 2.509 149 I HA 0.429 4.598 4.170 -0.002 0.000 0.293 149 I C -0.362 175.354 176.117 -0.668 0.000 1.020 149 I CA -0.735 60.274 61.300 -0.485 0.000 1.088 149 I CB 1.211 39.065 38.000 -0.242 0.000 1.267 149 I HN 0.182 nan 8.210 nan 0.000 0.430 150 F N 2.610 122.495 119.950 -0.108 0.000 2.561 150 F HA 0.332 4.857 4.527 -0.003 0.000 0.321 150 F C 0.344 176.105 175.800 -0.066 0.000 1.065 150 F CA -0.878 57.065 58.000 -0.094 0.000 0.934 150 F CB 1.213 40.162 39.000 -0.085 0.000 1.215 150 F HN 0.370 nan 8.300 nan 0.000 0.471 151 D N 2.942 123.428 120.400 0.144 0.000 2.348 151 D HA 0.100 4.739 4.640 -0.002 0.000 0.253 151 D C 1.226 177.550 176.300 0.041 0.000 1.161 151 D CA -0.036 54.016 54.000 0.088 0.000 0.876 151 D CB 1.080 41.942 40.800 0.102 0.000 1.160 151 D HN 0.696 nan 8.370 nan 0.000 0.459 152 I N 1.819 122.340 120.570 -0.083 0.000 2.830 152 I HA -0.141 4.028 4.170 -0.002 0.000 0.263 152 I C 1.195 177.117 176.117 -0.324 0.000 1.230 152 I CA 0.567 61.725 61.300 -0.237 0.000 1.480 152 I CB -0.217 37.565 38.000 -0.364 0.000 1.095 152 I HN 0.350 nan 8.210 nan 0.000 0.455 153 H N 1.215 120.300 119.070 0.026 0.000 2.439 153 H HA 0.113 4.667 4.556 -0.003 0.000 0.299 153 H C 2.628 177.970 175.328 0.024 0.000 1.033 153 H CA 1.515 57.574 56.048 0.019 0.000 1.348 153 H CB 0.054 29.827 29.762 0.018 0.000 1.449 153 H HN 0.500 nan 8.280 nan 0.000 0.544 154 S N 0.752 116.538 115.700 0.144 0.000 2.470 154 S HA -0.025 4.444 4.470 -0.002 0.000 0.225 154 S C 1.060 175.706 174.600 0.077 0.000 1.006 154 S CA 0.435 58.698 58.200 0.104 0.000 0.934 154 S CB 0.194 63.459 63.200 0.109 0.000 0.778 154 S HN 0.345 nan 8.310 nan 0.000 0.517 155 K N -0.166 120.271 120.400 0.060 0.000 3.472 155 K HA -0.155 4.164 4.320 -0.002 0.000 0.315 155 K C -0.545 176.118 176.600 0.104 0.000 1.320 155 K CA 1.136 57.434 56.287 0.018 0.000 0.962 155 K CB -1.515 30.960 32.500 -0.041 0.000 1.251 155 K HN 0.517 nan 8.250 nan 0.000 0.443 156 K N 1.424 121.937 120.400 0.188 0.000 2.098 156 K HA 0.289 4.607 4.320 -0.002 0.000 0.258 156 K C 0.195 176.984 176.600 0.315 0.000 0.973 156 K CA -0.857 55.593 56.287 0.271 0.000 0.898 156 K CB 1.263 33.888 32.500 0.209 0.000 1.057 156 K HN 0.102 nan 8.250 nan 0.000 0.447 157 R N 2.559 123.185 120.500 0.210 0.000 2.537 157 R HA 0.047 4.386 4.340 -0.002 0.000 0.280 157 R C 0.614 176.724 176.300 -0.317 0.000 1.058 157 R CA 0.231 56.092 56.100 -0.399 0.000 1.057 157 R CB 0.183 29.908 30.300 -0.958 0.000 0.973 157 R HN 0.785 nan 8.270 nan 0.000 0.438 158 I N 0.795 121.146 120.570 -0.366 0.000 4.225 158 I HA 0.256 4.425 4.170 -0.002 0.000 0.327 158 I C -0.233 175.775 176.117 -0.181 0.000 1.422 158 I CA -0.638 60.568 61.300 -0.157 0.000 1.150 158 I CB 0.423 38.391 38.000 -0.054 0.000 1.192 158 I HN 0.485 nan 8.210 nan 0.000 0.440 159 N N 0.601 119.084 118.700 -0.362 0.000 2.598 159 N HA 0.112 4.850 4.740 -0.002 0.000 0.309 159 N C -1.037 174.343 175.510 -0.216 0.000 1.645 159 N CA -0.615 52.295 53.050 -0.232 0.000 0.936 159 N CB -0.631 37.719 38.487 -0.228 0.000 1.323 159 N HN 0.395 nan 8.380 nan 0.000 0.497 160 W N 1.448 122.699 121.300 -0.082 0.000 2.209 160 W HA 0.360 5.019 4.660 -0.002 0.000 0.344 160 W C 1.084 177.572 176.519 -0.053 0.000 1.285 160 W CA -0.401 56.906 57.345 -0.063 0.000 1.267 160 W CB 0.604 30.039 29.460 -0.042 0.000 1.167 160 W HN 0.219 nan 8.180 nan 0.000 0.574 161 A N 3.518 126.475 122.820 0.227 0.000 2.520 161 A HA 0.271 4.589 4.320 -0.002 0.000 0.235 161 A C -0.094 177.551 177.584 0.101 0.000 1.065 161 A CA 0.164 52.267 52.037 0.111 0.000 0.764 161 A CB 0.153 19.205 19.000 0.087 0.000 1.002 161 A HN 0.664 nan 8.150 nan 0.000 0.502 162 K N 1.341 121.774 120.400 0.054 0.000 2.498 162 K HA 0.299 4.618 4.320 -0.002 0.000 0.254 162 K C -1.591 175.023 176.600 0.024 0.000 0.933 162 K CA -1.013 55.298 56.287 0.040 0.000 0.806 162 K CB 1.727 34.250 32.500 0.038 0.000 1.301 162 K HN 0.679 nan 8.250 nan 0.000 0.432 163 D N 1.763 122.176 120.400 0.022 0.000 2.449 163 D HA 0.083 4.721 4.640 -0.002 0.000 0.236 163 D C -0.085 176.224 176.300 0.015 0.000 1.149 163 D CA 0.518 54.530 54.000 0.020 0.000 0.878 163 D CB 0.573 41.386 40.800 0.023 0.000 1.198 163 D HN 0.282 nan 8.370 nan 0.000 0.446 164 I N 2.310 122.889 120.570 0.015 0.000 2.404 164 I HA 0.255 4.424 4.170 -0.002 0.000 0.293 164 I C -0.431 175.699 176.117 0.021 0.000 0.992 164 I CA -0.694 60.612 61.300 0.011 0.000 1.149 164 I CB 1.456 39.459 38.000 0.004 0.000 1.315 164 I HN 0.024 nan 8.210 nan 0.000 0.446 165 I N 7.701 128.282 120.570 0.018 0.000 2.476 165 I HA 0.378 4.547 4.170 -0.002 0.000 0.281 165 I C -0.213 175.915 176.117 0.019 0.000 1.040 165 I CA -0.362 60.952 61.300 0.022 0.000 1.094 165 I CB 1.340 39.354 38.000 0.024 0.000 1.219 165 I HN 0.420 nan 8.210 nan 0.000 0.450 166 I N 4.569 125.152 120.570 0.021 0.000 2.304 166 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 166 I C 1.009 177.137 176.117 0.019 0.000 1.018 166 I CA -0.052 61.259 61.300 0.018 0.000 1.260 166 I CB 1.105 39.118 38.000 0.021 0.000 1.390 166 I HN 0.468 nan 8.210 nan 0.000 0.475 167 S N 3.609 119.327 115.700 0.030 0.000 2.606 167 S HA 0.138 4.607 4.470 -0.002 0.000 0.257 167 S C 0.468 175.100 174.600 0.054 0.000 1.327 167 S CA -0.618 57.610 58.200 0.047 0.000 0.984 167 S CB 0.651 63.893 63.200 0.070 0.000 0.941 167 S HN 0.650 nan 8.310 nan 0.000 0.576 168 S N 0.852 116.601 115.700 0.081 0.000 2.568 168 S HA 0.146 4.614 4.470 -0.002 0.000 0.282 168 S C -0.240 174.398 174.600 0.063 0.000 1.338 168 S CA 0.077 58.343 58.200 0.109 0.000 1.045 168 S CB -0.338 63.018 63.200 0.261 0.000 0.873 168 S HN 0.695 nan 8.310 nan 0.000 0.516 169 Y N 0.544 120.754 120.300 -0.151 0.000 3.178 169 Y HA -0.201 4.348 4.550 -0.002 0.000 0.200 169 Y C -0.861 175.227 175.900 0.312 0.000 1.427 169 Y CA -0.009 57.981 58.100 -0.183 0.000 1.250 169 Y CB -1.756 36.004 38.460 -1.166 0.000 1.421 169 Y HN 0.362 nan 8.280 nan 0.000 0.506 170 V N 1.814 121.847 119.914 0.198 0.000 2.513 170 V HA 0.312 4.431 4.120 -0.002 0.000 0.299 170 V C -0.341 175.624 176.094 -0.214 0.000 1.035 170 V CA -0.679 61.670 62.300 0.082 0.000 0.889 170 V CB 1.697 33.531 31.823 0.017 0.000 0.988 170 V HN 0.426 nan 8.190 nan 0.000 0.440 171 W N 6.051 126.800 121.300 -0.918 0.000 2.291 171 W HA 0.656 5.315 4.660 -0.001 0.000 0.312 171 W C -1.052 175.131 176.519 -0.560 0.000 1.061 171 W CA -1.298 55.371 57.345 -1.126 0.000 1.296 171 W CB 1.052 29.412 29.460 -1.834 0.000 1.223 171 W HN 0.309 nan 8.180 nan 0.000 0.421 172 V N 7.854 127.710 119.914 -0.096 0.000 2.370 172 V HA 0.559 4.678 4.120 -0.002 0.000 0.279 172 V C 1.056 177.073 176.094 -0.128 0.000 1.029 172 V CA -0.552 61.645 62.300 -0.173 0.000 0.870 172 V CB 0.547 32.321 31.823 -0.083 0.000 0.984 172 V HN 0.680 nan 8.190 nan 0.000 0.451 173 G N 3.809 112.412 108.800 -0.328 0.000 2.651 173 G HA2 0.305 4.264 3.960 -0.002 0.000 0.260 173 G HA3 0.305 4.264 3.960 -0.002 0.000 0.260 173 G C 0.056 174.916 174.900 -0.066 0.000 1.216 173 G CA -0.550 44.434 45.100 -0.194 0.000 0.913 173 G HN 0.771 nan 8.290 nan 0.000 0.535 174 R N -0.095 120.427 120.500 0.036 0.000 2.590 174 R HA 0.043 4.382 4.340 -0.002 0.000 0.274 174 R C 0.432 176.583 176.300 -0.248 0.000 1.061 174 R CA 0.308 56.419 56.100 0.017 0.000 1.081 174 R CB 0.002 30.424 30.300 0.203 0.000 0.984 174 R HN 0.646 nan 8.270 nan 0.000 0.448 175 N N 1.810 120.382 118.700 -0.213 0.000 2.726 175 N HA -0.159 4.580 4.740 -0.002 0.000 0.253 175 N C -2.074 173.228 175.510 -0.347 0.000 1.059 175 N CA 0.799 53.658 53.050 -0.318 0.000 0.701 175 N CB -0.609 37.572 38.487 -0.509 0.000 0.899 175 N HN 0.285 nan 8.380 nan 0.000 0.548 176 V N 0.616 120.402 119.914 -0.213 0.000 2.680 176 V HA 0.633 4.752 4.120 -0.002 0.000 0.309 176 V C 0.194 176.215 176.094 -0.123 0.000 1.052 176 V CA -0.670 61.520 62.300 -0.183 0.000 0.908 176 V CB 2.151 33.878 31.823 -0.160 0.000 1.001 176 V HN 0.304 nan 8.190 nan 0.000 0.431 177 S N 4.592 120.223 115.700 -0.115 0.000 2.454 177 S HA 0.680 5.148 4.470 -0.002 0.000 0.306 177 S C -0.535 174.016 174.600 -0.081 0.000 1.100 177 S CA -0.396 57.749 58.200 -0.092 0.000 1.087 177 S CB 1.107 64.253 63.200 -0.089 0.000 1.019 177 S HN 0.507 nan 8.310 nan 0.000 0.480 178 I N 4.417 124.946 120.570 -0.068 0.000 2.339 178 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 178 I C -0.134 175.951 176.117 -0.054 0.000 0.994 178 I CA -0.561 60.705 61.300 -0.057 0.000 1.191 178 I CB 1.162 39.138 38.000 -0.041 0.000 1.343 178 I HN 0.347 nan 8.210 nan 0.000 0.458 179 M N 5.097 124.667 119.600 -0.050 0.000 2.363 179 M HA 0.327 4.805 4.480 -0.002 0.000 0.280 179 M C 0.178 176.457 176.300 -0.035 0.000 1.182 179 M CA -0.750 54.522 55.300 -0.046 0.000 0.974 179 M CB 0.655 33.228 32.600 -0.046 0.000 1.452 179 M HN 0.431 nan 8.290 nan 0.000 0.507 180 K N -0.255 120.127 120.400 -0.030 0.000 2.355 180 K HA 0.368 4.687 4.320 -0.002 0.000 0.270 180 K C 0.722 177.317 176.600 -0.009 0.000 1.003 180 K CA 0.487 56.764 56.287 -0.017 0.000 0.957 180 K CB -0.129 32.364 32.500 -0.011 0.000 0.939 180 K HN 0.848 nan 8.250 nan 0.000 0.482 181 G N 0.754 109.554 108.800 -0.001 0.000 2.162 181 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.260 181 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.260 181 G C -0.118 174.780 174.900 -0.003 0.000 0.976 181 G CA 0.084 45.186 45.100 0.004 0.000 0.655 181 G HN 0.494 nan 8.290 nan 0.000 0.533 182 V N 1.161 121.069 119.914 -0.009 0.000 2.465 182 V HA 0.634 4.753 4.120 -0.002 0.000 0.279 182 V C 0.577 176.666 176.094 -0.009 0.000 1.045 182 V CA -0.037 62.255 62.300 -0.015 0.000 0.938 182 V CB 1.726 33.534 31.823 -0.025 0.000 0.986 182 V HN 0.325 nan 8.190 nan 0.000 0.467 183 S N 3.470 119.164 115.700 -0.010 0.000 2.472 183 S HA 0.666 5.135 4.470 -0.002 0.000 0.303 183 S C -0.504 174.086 174.600 -0.016 0.000 1.099 183 S CA -0.533 57.664 58.200 -0.005 0.000 1.077 183 S CB 1.826 65.028 63.200 0.004 0.000 1.031 183 S HN 0.449 nan 8.310 nan 0.000 0.487 184 V N 2.767 122.675 119.914 -0.011 0.000 2.378 184 V HA 0.566 4.685 4.120 -0.002 0.000 0.288 184 V C 0.869 176.962 176.094 -0.001 0.000 1.016 184 V CA -0.698 61.590 62.300 -0.020 0.000 0.840 184 V CB 1.331 33.138 31.823 -0.027 0.000 0.994 184 V HN 0.975 nan 8.190 nan 0.000 0.431 185 G N 2.581 111.376 108.800 -0.010 0.000 2.606 185 G HA2 0.314 4.273 3.960 -0.002 0.000 0.252 185 G HA3 0.314 4.273 3.960 -0.002 0.000 0.252 185 G C 0.285 175.211 174.900 0.044 0.000 1.206 185 G CA -0.095 45.013 45.100 0.015 0.000 0.861 185 G HN 0.726 nan 8.290 nan 0.000 0.561 186 S N -0.651 115.089 115.700 0.066 0.000 2.560 186 S HA 0.411 4.880 4.470 -0.002 0.000 0.284 186 S C 1.627 176.305 174.600 0.131 0.000 1.327 186 S CA 1.161 59.422 58.200 0.103 0.000 1.055 186 S CB 0.178 63.454 63.200 0.126 0.000 0.868 186 S HN 2.208 nan 8.310 nan 0.000 0.506 187 G N 3.217 112.157 108.800 0.232 0.000 2.179 187 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 187 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 187 G C 0.294 175.412 174.900 0.363 0.000 0.977 187 G CA 0.350 45.647 45.100 0.328 0.000 0.641 187 G HN 0.880 nan 8.290 nan 0.000 0.533 188 S N -1.107 114.727 115.700 0.224 0.000 2.645 188 S HA 0.684 5.153 4.470 -0.002 0.000 0.266 188 S C 0.171 174.787 174.600 0.027 0.000 1.258 188 S CA -0.116 58.155 58.200 0.120 0.000 0.990 188 S CB 2.218 65.433 63.200 0.026 0.000 0.967 188 S HN 0.794 nan 8.310 nan 0.000 0.556 189 V N 2.552 122.417 119.914 -0.082 0.000 2.577 189 V HA 0.412 4.530 4.120 -0.002 0.000 0.303 189 V C -0.943 174.951 176.094 -0.333 0.000 1.042 189 V CA -0.676 61.443 62.300 -0.301 0.000 0.872 189 V CB 1.639 33.283 31.823 -0.298 0.000 0.998 189 V HN 0.645 nan 8.190 nan 0.000 0.423 190 I N 3.876 124.191 120.570 -0.425 0.000 2.339 190 I HA 0.467 4.635 4.170 -0.002 0.000 0.290 190 I C 0.981 176.840 176.117 -0.430 0.000 0.994 190 I CA -0.020 61.079 61.300 -0.335 0.000 1.191 190 I CB 1.285 39.138 38.000 -0.244 0.000 1.343 190 I HN 0.715 nan 8.210 nan 0.000 0.458 191 G N 5.072 113.680 108.800 -0.320 0.000 2.527 191 G HA2 0.092 4.050 3.960 -0.002 0.000 0.248 191 G HA3 0.092 4.050 3.960 -0.002 0.000 0.248 191 G C -0.471 174.319 174.900 -0.183 0.000 1.231 191 G CA -0.287 44.644 45.100 -0.281 0.000 0.838 191 G HN 0.590 nan 8.290 nan 0.000 0.570 192 Y N 0.627 120.789 120.300 -0.229 0.000 2.987 192 Y HA 0.158 4.706 4.550 -0.003 0.000 0.339 192 Y C 1.541 177.376 175.900 -0.108 0.000 1.272 192 Y CA 1.761 59.778 58.100 -0.139 0.000 1.562 192 Y CB 0.450 38.853 38.460 -0.095 0.000 1.253 192 Y HN 1.306 nan 8.280 nan 0.000 0.604 193 G N 2.975 111.262 108.800 -0.855 0.000 2.179 193 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.260 193 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.260 193 G C 0.225 174.968 174.900 -0.261 0.000 0.977 193 G CA 0.228 44.965 45.100 -0.605 0.000 0.641 193 G HN 0.795 nan 8.290 nan 0.000 0.533 194 S N -0.076 115.493 115.700 -0.219 0.000 2.579 194 S HA 0.571 5.040 4.470 -0.002 0.000 0.275 194 S C 0.499 175.019 174.600 -0.134 0.000 1.345 194 S CA 0.137 58.249 58.200 -0.146 0.000 1.031 194 S CB 1.008 64.124 63.200 -0.141 0.000 0.892 194 S HN 0.384 nan 8.310 nan 0.000 0.529 195 I N 2.619 123.128 120.570 -0.101 0.000 2.411 195 I HA 0.268 4.437 4.170 -0.002 0.000 0.284 195 I C -0.896 175.176 176.117 -0.075 0.000 1.012 195 I CA -0.654 60.594 61.300 -0.087 0.000 1.119 195 I CB 1.498 39.453 38.000 -0.075 0.000 1.261 195 I HN 0.231 nan 8.210 nan 0.000 0.448 196 V N 5.339 125.208 119.914 -0.075 0.000 2.383 196 V HA 0.207 4.325 4.120 -0.002 0.000 0.275 196 V C 1.069 177.130 176.094 -0.054 0.000 1.036 196 V CA -0.105 62.155 62.300 -0.066 0.000 0.889 196 V CB 1.160 32.941 31.823 -0.071 0.000 0.985 196 V HN 0.906 nan 8.190 nan 0.000 0.459 197 T N 0.929 115.455 114.554 -0.048 0.000 3.003 197 T HA 0.371 4.720 4.350 -0.002 0.000 0.261 197 T C 0.350 175.030 174.700 -0.034 0.000 1.003 197 T CA -0.156 61.920 62.100 -0.040 0.000 0.917 197 T CB 0.253 69.099 68.868 -0.038 0.000 1.084 197 T HN 0.506 nan 8.240 nan 0.000 0.522 198 K N 1.151 121.529 120.400 -0.037 0.000 2.482 198 K HA 0.466 4.784 4.320 -0.002 0.000 0.257 198 K C -1.525 175.053 176.600 -0.037 0.000 0.969 198 K CA -1.049 55.218 56.287 -0.033 0.000 0.842 198 K CB 1.563 34.044 32.500 -0.033 0.000 1.359 198 K HN -0.036 nan 8.250 nan 0.000 0.441 199 D N 1.257 121.637 120.400 -0.034 0.000 2.506 199 D HA 0.021 4.660 4.640 -0.002 0.000 0.234 199 D C -0.529 175.738 176.300 -0.056 0.000 1.143 199 D CA 0.337 54.314 54.000 -0.039 0.000 0.871 199 D CB 0.658 41.438 40.800 -0.033 0.000 1.190 199 D HN 0.008 nan 8.370 nan 0.000 0.459 200 V N 4.512 124.388 119.914 -0.064 0.000 2.357 200 V HA 0.282 4.400 4.120 -0.002 0.000 0.284 200 V C -2.001 174.025 176.094 -0.114 0.000 1.018 200 V CA -1.567 60.683 62.300 -0.083 0.000 0.841 200 V CB 1.657 33.436 31.823 -0.073 0.000 0.991 200 V HN 0.434 nan 8.190 nan 0.000 0.437 201 P HA 0.152 nan 4.420 nan 0.000 0.274 201 P C 0.036 177.195 177.300 -0.235 0.000 1.260 201 P CA -0.211 62.672 63.100 -0.361 0.000 0.793 201 P CB 0.476 31.652 31.700 -0.872 0.000 1.048 202 S N 0.472 116.069 115.700 -0.173 0.000 2.568 202 S HA 0.121 4.590 4.470 -0.002 0.000 0.282 202 S C 0.674 175.323 174.600 0.081 0.000 1.338 202 S CA 0.036 58.230 58.200 -0.009 0.000 1.045 202 S CB -1.045 62.122 63.200 -0.055 0.000 0.873 202 S HN 0.468 nan 8.310 nan 0.000 0.516 203 M N 1.670 121.316 119.600 0.077 0.000 2.360 203 M HA -0.195 4.284 4.480 -0.002 0.000 0.202 203 M C -0.602 175.764 176.300 0.109 0.000 0.390 203 M CA 0.093 55.463 55.300 0.116 0.000 0.470 203 M CB -2.382 30.279 32.600 0.103 0.000 1.637 203 M HN 0.549 nan 8.290 nan 0.000 0.885 204 C N -0.005 119.336 119.300 0.068 0.000 2.707 204 C HA 0.927 5.386 4.460 -0.002 0.000 0.313 204 C C 0.581 175.577 174.990 0.010 0.000 1.209 204 C CA -0.586 58.454 59.018 0.037 0.000 1.635 204 C CB 1.889 29.626 27.740 -0.005 0.000 2.206 204 C HN 0.631 nan 8.230 nan 0.000 0.485 205 A N 1.464 124.280 122.820 -0.006 0.000 2.304 205 A HA 0.880 5.198 4.320 -0.002 0.000 0.323 205 A C -0.323 177.219 177.584 -0.069 0.000 1.195 205 A CA -0.158 51.845 52.037 -0.056 0.000 0.826 205 A CB 0.652 19.621 19.000 -0.052 0.000 1.184 205 A HN 1.413 nan 8.150 nan 0.000 0.496 206 A N 1.227 123.985 122.820 -0.103 0.000 2.401 206 A HA 0.979 5.297 4.320 -0.002 0.000 0.310 206 A C -0.215 177.301 177.584 -0.113 0.000 1.075 206 A CA 0.014 51.996 52.037 -0.092 0.000 0.746 206 A CB 1.526 20.474 19.000 -0.087 0.000 1.277 206 A HN 2.540 nan 8.150 nan 0.000 0.425 207 A N 0.024 122.792 122.820 -0.087 0.000 2.610 207 A HA 1.010 5.329 4.320 -0.002 0.000 0.291 207 A C -0.009 177.538 177.584 -0.062 0.000 1.086 207 A CA 0.153 52.139 52.037 -0.085 0.000 0.677 207 A CB 0.837 19.790 19.000 -0.079 0.000 1.278 207 A HN 2.916 nan 8.150 nan 0.000 0.414 208 G N 0.046 108.811 108.800 -0.058 0.000 2.423 208 G HA2 0.413 4.371 3.960 -0.002 0.000 0.684 208 G HA3 0.413 4.371 3.960 -0.002 0.000 0.684 208 G C -1.319 173.550 174.900 -0.052 0.000 1.309 208 G CA -0.149 44.924 45.100 -0.044 0.000 0.950 208 G HN 1.900 nan 8.290 nan 0.000 0.587 209 N N 1.202 119.877 118.700 -0.042 0.000 2.609 209 N HA 0.573 5.311 4.740 -0.002 0.000 0.268 209 N C -1.898 173.591 175.510 -0.035 0.000 1.106 209 N CA -1.099 51.924 53.050 -0.045 0.000 0.823 209 N CB 1.342 39.802 38.487 -0.046 0.000 1.263 209 N HN 0.678 nan 8.380 nan 0.000 0.533 210 P HA 0.407 nan 4.420 nan 0.000 0.277 210 P C -0.544 176.730 177.300 -0.043 0.000 1.240 210 P CA -0.589 62.486 63.100 -0.041 0.000 0.798 210 P CB 0.897 32.575 31.700 -0.036 0.000 0.979 211 A N 2.701 125.490 122.820 -0.052 0.000 2.445 211 A HA 0.416 4.734 4.320 -0.002 0.000 0.242 211 A C 0.253 177.809 177.584 -0.048 0.000 1.075 211 A CA -0.018 51.985 52.037 -0.056 0.000 0.777 211 A CB 0.001 18.958 19.000 -0.071 0.000 1.013 211 A HN 0.472 nan 8.150 nan 0.000 0.493 212 K N 1.440 121.813 120.400 -0.045 0.000 2.443 212 K HA 0.428 4.746 4.320 -0.002 0.000 0.251 212 K C -0.674 175.902 176.600 -0.040 0.000 0.972 212 K CA -0.882 55.383 56.287 -0.037 0.000 0.833 212 K CB 1.330 33.814 32.500 -0.028 0.000 1.317 212 K HN 0.534 nan 8.250 nan 0.000 0.441 213 I N 3.582 124.132 120.570 -0.034 0.000 2.668 213 I HA -0.020 4.148 4.170 -0.002 0.000 0.285 213 I C 1.682 177.786 176.117 -0.021 0.000 1.168 213 I CA 0.466 61.748 61.300 -0.030 0.000 1.424 213 I CB -0.397 37.590 38.000 -0.020 0.000 1.377 213 I HN 0.649 nan 8.210 nan 0.000 0.560 214 I N 2.234 122.789 120.570 -0.025 0.000 4.187 214 I HA 0.332 4.501 4.170 -0.002 0.000 0.326 214 I C 0.401 176.514 176.117 -0.005 0.000 1.302 214 I CA -0.014 61.275 61.300 -0.017 0.000 1.196 214 I CB 0.406 38.390 38.000 -0.027 0.000 1.095 214 I HN 0.409 nan 8.210 nan 0.000 0.411 215 K N 1.410 121.810 120.400 -0.001 0.000 2.557 215 K HA 0.550 4.869 4.320 -0.002 0.000 0.257 215 K C -1.283 175.334 176.600 0.029 0.000 0.933 215 K CA -0.408 55.889 56.287 0.017 0.000 0.820 215 K CB 2.203 34.716 32.500 0.021 0.000 1.330 215 K HN 0.091 nan 8.250 nan 0.000 0.432 216 R N 1.894 122.418 120.500 0.041 0.000 2.856 216 R HA 0.493 4.832 4.340 -0.002 0.000 0.258 216 R C -0.509 175.833 176.300 0.069 0.000 1.066 216 R CA -0.921 55.214 56.100 0.058 0.000 1.045 216 R CB 0.996 31.328 30.300 0.053 0.000 1.178 216 R HN 0.897 nan 8.270 nan 0.000 0.499 217 N N -0.190 118.560 118.700 0.084 0.000 2.758 217 N HA -0.199 4.540 4.740 -0.002 0.000 0.248 217 N C -1.012 174.563 175.510 0.109 0.000 1.076 217 N CA 0.572 53.677 53.050 0.092 0.000 0.696 217 N CB -1.441 37.094 38.487 0.080 0.000 0.979 217 N HN 0.408 nan 8.380 nan 0.000 0.550 218 I N -2.903 117.740 120.570 0.121 0.000 3.108 218 I HA 0.854 5.022 4.170 -0.002 0.000 0.312 218 I C -0.414 175.815 176.117 0.187 0.000 1.095 218 I CA -1.134 60.252 61.300 0.143 0.000 1.000 218 I CB 1.880 39.958 38.000 0.130 0.000 1.229 218 I HN 0.049 nan 8.210 nan 0.000 0.454 219 I N 2.325 123.024 120.570 0.215 0.000 2.918 219 I HA 0.481 4.649 4.170 -0.002 0.000 0.301 219 I C -1.680 174.609 176.117 0.287 0.000 1.312 219 I CA -0.528 60.926 61.300 0.257 0.000 1.007 219 I CB 1.957 40.090 38.000 0.222 0.000 1.281 219 I HN 0.931 nan 8.210 nan 0.000 0.440 220 W N 5.246 126.651 121.300 0.174 0.000 2.671 220 W HA 0.920 5.579 4.660 -0.002 0.000 0.360 220 W C -1.384 175.209 176.519 0.124 0.000 1.128 220 W CA -1.088 56.346 57.345 0.147 0.000 1.184 220 W CB 0.858 30.448 29.460 0.217 0.000 1.415 220 W HN 0.685 nan 8.180 nan 0.000 0.604 221 A N 1.226 124.148 122.820 0.171 0.000 2.556 221 A HA 0.534 4.853 4.320 -0.002 0.000 0.294 221 A C 0.591 178.257 177.584 0.137 0.000 1.091 221 A CA -0.905 51.117 52.037 -0.025 0.000 0.704 221 A CB 2.161 21.159 19.000 -0.004 0.000 1.300 221 A HN 0.802 nan 8.150 nan 0.000 0.406 222 R N -0.094 120.451 120.500 0.075 0.000 2.075 222 R HA 0.018 4.357 4.340 -0.002 0.000 0.226 222 R C 0.074 176.371 176.300 -0.005 0.000 1.114 222 R CA 1.571 57.713 56.100 0.071 0.000 0.972 222 R CB -0.172 30.186 30.300 0.096 0.000 0.869 222 R HN 0.809 nan 8.270 nan 0.000 0.437 223 T N 2.198 116.756 114.554 0.006 0.000 2.853 223 T HA -0.039 4.309 4.350 -0.002 0.000 0.298 223 T C 0.532 175.231 174.700 -0.002 0.000 0.978 223 T CA -0.065 62.034 62.100 -0.002 0.000 1.152 223 T CB 1.134 70.003 68.868 0.002 0.000 0.914 223 T HN 0.352 nan 8.240 nan 0.000 0.539 224 D N 2.123 122.519 120.400 -0.006 0.000 2.363 224 D HA -0.076 4.562 4.640 -0.002 0.000 0.220 224 D C 1.251 177.556 176.300 0.009 0.000 0.994 224 D CA 0.388 54.389 54.000 0.002 0.000 0.890 224 D CB 0.167 40.967 40.800 -0.001 0.000 0.906 224 D HN 0.280 nan 8.370 nan 0.000 0.530 225 K N 0.781 121.185 120.400 0.006 0.000 2.243 225 K HA 0.161 4.479 4.320 -0.002 0.000 0.201 225 K C 0.952 177.556 176.600 0.007 0.000 1.051 225 K CA 0.241 56.531 56.287 0.006 0.000 0.970 225 K CB -0.116 32.386 32.500 0.003 0.000 0.755 225 K HN 0.191 nan 8.250 nan 0.000 0.465 226 A N 2.242 125.067 122.820 0.008 0.000 2.491 226 A HA 0.033 4.351 4.320 -0.002 0.000 0.261 226 A C 0.655 178.246 177.584 0.012 0.000 1.101 226 A CA 0.114 52.155 52.037 0.006 0.000 0.772 226 A CB 0.097 19.099 19.000 0.004 0.000 1.043 226 A HN 0.230 nan 8.150 nan 0.000 0.501 227 E N 1.953 122.156 120.200 0.006 0.000 2.447 227 E HA 0.213 4.561 4.350 -0.002 0.000 0.204 227 E C -0.341 176.260 176.600 0.002 0.000 0.977 227 E CA 0.209 56.615 56.400 0.009 0.000 0.950 227 E CB 0.290 29.995 29.700 0.008 0.000 0.975 227 E HN 0.698 nan 8.360 nan 0.000 0.496 228 L N 0.603 121.820 121.223 -0.010 0.000 2.354 228 L HA 0.383 4.721 4.340 -0.002 0.000 0.264 228 L C 1.173 178.016 176.870 -0.045 0.000 1.008 228 L CA -0.660 54.164 54.840 -0.027 0.000 0.819 228 L CB 1.966 44.008 42.059 -0.028 0.000 1.339 228 L HN -0.089 nan 8.230 nan 0.000 0.420 229 I N 0.473 120.992 120.570 -0.084 0.000 2.248 229 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 229 I C 2.311 178.372 176.117 -0.093 0.000 1.107 229 I CA 1.944 63.170 61.300 -0.123 0.000 1.373 229 I CB -0.078 37.751 38.000 -0.285 0.000 1.055 229 I HN 0.863 nan 8.210 nan 0.000 0.418 230 S N -0.409 115.243 115.700 -0.079 0.000 2.507 230 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 230 S C 1.345 175.923 174.600 -0.036 0.000 0.988 230 S CA 0.859 59.028 58.200 -0.051 0.000 0.944 230 S CB -0.358 62.819 63.200 -0.039 0.000 0.762 230 S HN 0.391 nan 8.310 nan 0.000 0.526 231 D N 1.645 122.025 120.400 -0.033 0.000 2.317 231 D HA 0.114 4.752 4.640 -0.002 0.000 0.211 231 D C -0.069 176.218 176.300 -0.022 0.000 0.966 231 D CA 0.773 54.760 54.000 -0.022 0.000 0.876 231 D CB -0.128 40.663 40.800 -0.015 0.000 0.927 231 D HN 0.614 nan 8.370 nan 0.000 0.519 232 D N -0.457 119.926 120.400 -0.030 0.000 2.492 232 D HA 0.144 4.782 4.640 -0.002 0.000 0.248 232 D C 0.864 177.138 176.300 -0.043 0.000 1.101 232 D CA -0.571 53.412 54.000 -0.029 0.000 0.840 232 D CB 1.463 42.248 40.800 -0.026 0.000 1.209 232 D HN -0.353 nan 8.370 nan 0.000 0.524 233 K N 1.983 122.360 120.400 -0.038 0.000 2.009 233 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 233 K C 1.783 178.335 176.600 -0.079 0.000 1.049 233 K CA 1.097 57.353 56.287 -0.050 0.000 0.929 233 K CB 0.093 32.570 32.500 -0.039 0.000 0.714 233 K HN 0.391 nan 8.250 nan 0.000 0.440 234 R N 0.274 120.729 120.500 -0.076 0.000 2.081 234 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 234 R C 2.652 178.800 176.300 -0.254 0.000 1.131 234 R CA 1.333 57.359 56.100 -0.123 0.000 0.960 234 R CB -0.657 29.624 30.300 -0.032 0.000 0.856 234 R HN 0.339 nan 8.270 nan 0.000 0.436 235 C N 0.259 119.437 119.300 -0.203 0.000 2.413 235 C HA -0.130 4.329 4.460 -0.002 0.000 0.276 235 C C 2.747 177.674 174.990 -0.105 0.000 1.236 235 C CA 1.473 60.377 59.018 -0.190 0.000 1.735 235 C CB -0.825 26.873 27.740 -0.070 0.000 2.031 235 C HN 0.467 nan 8.230 nan 0.000 0.474 236 S N -0.027 115.627 115.700 -0.077 0.000 2.370 236 S HA -0.189 4.280 4.470 -0.002 0.000 0.226 236 S C 2.101 176.686 174.600 -0.025 0.000 1.033 236 S CA 1.688 59.871 58.200 -0.028 0.000 1.011 236 S CB -0.583 62.593 63.200 -0.040 0.000 0.852 236 S HN 0.808 nan 8.310 nan 0.000 0.457 237 S N 0.087 115.716 115.700 -0.118 0.000 2.348 237 S HA -0.128 4.340 4.470 -0.002 0.000 0.221 237 S C 1.738 176.191 174.600 -0.245 0.000 1.033 237 S CA 1.211 59.290 58.200 -0.202 0.000 1.010 237 S CB -0.521 62.497 63.200 -0.303 0.000 0.891 237 S HN 0.562 nan 8.310 nan 0.000 0.442 238 Y N 0.771 120.908 120.300 -0.271 0.000 2.242 238 Y HA -0.060 4.488 4.550 -0.002 0.000 0.291 238 Y C 2.491 178.332 175.900 -0.099 0.000 1.137 238 Y CA 1.721 59.670 58.100 -0.252 0.000 1.181 238 Y CB -0.903 37.228 38.460 -0.548 0.000 0.989 238 Y HN 0.555 nan 8.280 nan 0.000 0.527 239 H N -0.306 118.760 119.070 -0.007 0.000 2.319 239 H HA -0.192 4.363 4.556 -0.002 0.000 0.299 239 H C 2.204 177.542 175.328 0.017 0.000 1.092 239 H CA 1.825 57.883 56.048 0.017 0.000 1.302 239 H CB -0.239 29.524 29.762 0.002 0.000 1.373 239 H HN 0.247 nan 8.280 nan 0.000 0.497 240 A N 0.831 123.643 122.820 -0.013 0.000 1.902 240 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 240 A C 2.339 179.882 177.584 -0.069 0.000 1.181 240 A CA 1.726 53.726 52.037 -0.062 0.000 0.623 240 A CB -0.663 18.327 19.000 -0.016 0.000 0.818 240 A HN 0.542 nan 8.150 nan 0.000 0.443 241 K N -0.252 120.114 120.400 -0.056 0.000 2.063 241 K HA -0.082 4.236 4.320 -0.002 0.000 0.208 241 K C 1.694 178.323 176.600 0.048 0.000 1.048 241 K CA 1.637 57.912 56.287 -0.019 0.000 0.928 241 K CB -0.282 32.188 32.500 -0.050 0.000 0.713 241 K HN 0.484 nan 8.250 nan 0.000 0.442 242 L N 0.129 121.378 121.223 0.044 0.000 2.375 242 L HA -0.005 4.334 4.340 -0.002 0.000 0.215 242 L C 2.147 179.083 176.870 0.110 0.000 1.108 242 L CA 1.180 56.075 54.840 0.091 0.000 0.830 242 L CB 0.015 42.063 42.059 -0.019 0.000 0.959 242 L HN 0.404 nan 8.230 nan 0.000 0.457 243 T N -5.561 108.966 114.554 -0.046 0.000 2.959 243 T HA 0.137 4.486 4.350 -0.002 0.000 0.254 243 T C 1.485 176.172 174.700 -0.022 0.000 1.003 243 T CA -0.136 61.934 62.100 -0.052 0.000 0.950 243 T CB 0.555 69.258 68.868 -0.274 0.000 1.090 243 T HN 0.204 nan 8.240 nan 0.000 0.503 244 Q N -0.240 119.536 119.800 -0.040 0.000 2.619 244 Q HA 0.387 4.725 4.340 -0.002 0.000 0.230 244 Q C 1.564 177.563 176.000 -0.001 0.000 0.871 244 Q CA 0.052 55.842 55.803 -0.023 0.000 0.934 244 Q CB 0.206 28.922 28.738 -0.037 0.000 1.183 244 Q HN 0.232 nan 8.270 nan 0.000 0.631 245 L N 1.101 122.325 121.223 0.002 0.000 2.217 245 L HA 0.012 4.351 4.340 -0.002 0.000 0.211 245 L C 0.364 177.252 176.870 0.028 0.000 1.107 245 L CA 1.488 56.333 54.840 0.009 0.000 0.783 245 L CB -0.116 41.944 42.059 0.001 0.000 0.919 245 L HN 0.110 nan 8.230 nan 0.000 0.442 246 E N -2.253 117.984 120.200 0.061 0.000 2.378 246 E HA 0.335 4.684 4.350 -0.002 0.000 0.265 246 E C -0.867 175.811 176.600 0.130 0.000 0.932 246 E CA -0.706 55.733 56.400 0.065 0.000 0.795 246 E CB 2.063 31.810 29.700 0.078 0.000 1.296 246 E HN 0.048 nan 8.360 nan 0.000 0.438 247 H N 1.214 120.239 119.070 -0.075 0.000 2.658 247 H HA 0.267 4.821 4.556 -0.002 0.000 0.337 247 H C -1.172 174.071 175.328 -0.142 0.000 1.009 247 H CA -0.554 55.470 56.048 -0.040 0.000 1.231 247 H CB 0.813 30.550 29.762 -0.042 0.000 1.508 247 H HN 0.531 nan 8.280 nan 0.000 0.517 248 H N 3.992 122.863 119.070 -0.331 0.000 2.466 248 H HA 0.171 4.726 4.556 -0.002 0.000 0.338 248 H C -0.873 174.092 175.328 -0.604 0.000 1.091 248 H CA -0.574 55.242 56.048 -0.385 0.000 1.207 248 H CB 1.973 31.631 29.762 -0.174 0.000 1.466 248 H HN 0.674 nan 8.280 nan 0.000 0.493 249 H N 2.407 121.116 119.070 -0.602 0.000 3.017 249 H HA 0.195 4.750 4.556 -0.002 0.000 0.340 249 H C -0.831 174.264 175.328 -0.389 0.000 1.014 249 H CA -0.528 55.205 56.048 -0.524 0.000 1.341 249 H CB 0.638 30.185 29.762 -0.357 0.000 1.739 249 H HN 0.613 nan 8.280 nan 0.000 0.506 250 H N 2.555 121.451 119.070 -0.290 0.000 2.508 250 H HA 0.226 4.780 4.556 -0.002 0.000 0.344 250 H C 0.659 175.905 175.328 -0.137 0.000 1.192 250 H CA -0.620 55.344 56.048 -0.139 0.000 1.290 250 H CB 0.698 30.420 29.762 -0.067 0.000 1.571 250 H HN 0.655 nan 8.280 nan 0.000 0.555 251 H N 0.000 119.137 119.070 0.111 0.000 2.539 251 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 251 H CA 0.000 56.090 56.048 0.070 0.000 1.023 251 H CB 0.000 29.796 29.762 0.056 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496