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 1kn0_1_J DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.993 174.990 0.005 0.000 1.270 25 C CA 0.000 59.025 59.018 0.011 0.000 1.963 25 C CB 0.000 27.763 27.740 0.039 0.000 2.134 26 F N 2.099 122.009 119.950 -0.067 0.000 2.467 26 F HA 0.520 5.047 4.527 0.000 0.000 0.362 26 F C 1.442 177.207 175.800 -0.059 0.000 1.090 26 F CA 2.340 60.295 58.000 -0.075 0.000 1.202 26 F CB 0.810 39.765 39.000 -0.074 0.000 1.113 26 F HN 1.702 nan 8.300 nan 0.000 0.541 27 G N 3.720 112.240 108.800 -0.466 0.000 2.234 27 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 27 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 27 G C 0.934 175.743 174.900 -0.152 0.000 0.997 27 G CA 0.368 45.336 45.100 -0.220 0.000 0.623 27 G HN 0.533 nan 8.290 nan 0.000 0.514 28 Q N -0.202 119.509 119.800 -0.149 0.000 2.389 28 Q HA 0.206 4.546 4.340 -0.000 0.000 0.201 28 Q C 1.794 177.709 176.000 -0.142 0.000 0.956 28 Q CA 0.919 56.659 55.803 -0.105 0.000 0.871 28 Q CB -0.486 28.215 28.738 -0.063 0.000 0.990 28 Q HN 0.596 nan 8.270 nan 0.000 0.554 29 C N 3.243 122.433 119.300 -0.184 0.000 2.431 29 C HA -0.055 4.405 4.460 -0.000 0.000 0.397 29 C C 0.685 175.530 174.990 -0.242 0.000 1.436 29 C CA 0.362 59.255 59.018 -0.209 0.000 1.596 29 C CB -0.847 26.733 27.740 -0.266 0.000 2.550 29 C HN 0.328 nan 8.230 nan 0.000 0.596 30 Q N 1.097 120.791 119.800 -0.176 0.000 2.337 30 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 30 Q C -1.063 174.876 176.000 -0.101 0.000 1.023 30 Q CA -0.513 55.219 55.803 -0.119 0.000 0.829 30 Q CB 1.562 30.273 28.738 -0.046 0.000 1.306 30 Q HN 0.693 nan 8.270 nan 0.000 0.449 31 Y N 1.165 121.458 120.300 -0.011 0.000 2.511 31 Y HA -0.006 4.544 4.550 -0.000 0.000 0.332 31 Y C 1.235 177.160 175.900 0.042 0.000 1.177 31 Y CA 0.225 58.345 58.100 0.033 0.000 1.422 31 Y CB 0.679 39.195 38.460 0.093 0.000 1.271 31 Y HN 0.497 nan 8.280 nan 0.000 0.550 32 T N -0.584 114.105 114.554 0.225 0.000 2.904 32 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 32 T C 1.243 176.053 174.700 0.184 0.000 1.018 32 T CA -0.434 61.754 62.100 0.146 0.000 1.075 32 T CB 1.563 70.492 68.868 0.101 0.000 0.986 32 T HN 0.801 nan 8.240 nan 0.000 0.523 33 A N 1.888 124.791 122.820 0.139 0.000 1.927 33 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 33 A C 2.122 179.798 177.584 0.153 0.000 1.185 33 A CA 2.252 54.389 52.037 0.165 0.000 0.639 33 A CB -1.122 17.941 19.000 0.105 0.000 0.820 33 A HN 0.971 nan 8.150 nan 0.000 0.451 34 E N -0.542 119.718 120.200 0.101 0.000 2.038 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 34 E C 2.049 178.679 176.600 0.049 0.000 1.000 34 E CA 1.510 57.947 56.400 0.062 0.000 0.803 34 E CB -0.240 29.489 29.700 0.050 0.000 0.750 34 E HN 0.824 nan 8.360 nan 0.000 0.448 35 E N -0.417 119.842 120.200 0.097 0.000 2.047 35 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 35 E C 2.022 178.624 176.600 0.004 0.000 0.987 35 E CA 0.855 57.313 56.400 0.097 0.000 0.799 35 E CB -0.206 29.639 29.700 0.242 0.000 0.752 35 E HN 0.331 nan 8.360 nan 0.000 0.449 36 Y N 1.652 121.944 120.300 -0.013 0.000 2.102 36 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 36 Y C 2.262 178.101 175.900 -0.102 0.000 1.178 36 Y CA 2.476 60.499 58.100 -0.129 0.000 1.146 36 Y CB -0.583 37.846 38.460 -0.053 0.000 0.968 36 Y HN 0.100 nan 8.280 nan 0.000 0.504 37 Q N -0.269 119.271 119.800 -0.433 0.000 2.084 37 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 37 Q C 2.432 178.225 176.000 -0.345 0.000 0.978 37 Q CA 1.497 57.026 55.803 -0.457 0.000 0.844 37 Q CB -0.369 28.293 28.738 -0.126 0.000 0.898 37 Q HN 0.636 nan 8.270 nan 0.000 0.426 38 A N 0.670 123.359 122.820 -0.217 0.000 1.858 38 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 38 A C 1.969 179.425 177.584 -0.215 0.000 1.190 38 A CA 1.370 53.307 52.037 -0.167 0.000 0.617 38 A CB -0.726 18.215 19.000 -0.099 0.000 0.827 38 A HN 0.439 nan 8.150 nan 0.000 0.443 39 I N -0.737 119.681 120.570 -0.253 0.000 2.226 39 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 39 I C 2.772 178.716 176.117 -0.289 0.000 1.100 39 I CA 1.768 62.904 61.300 -0.273 0.000 1.374 39 I CB -0.281 37.556 38.000 -0.272 0.000 1.057 39 I HN 0.452 nan 8.210 nan 0.000 0.413 40 Q N 1.642 121.197 119.800 -0.409 0.000 2.077 40 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 40 Q C 2.037 177.901 176.000 -0.227 0.000 0.989 40 Q CA 1.969 57.554 55.803 -0.362 0.000 0.853 40 Q CB -0.093 28.258 28.738 -0.645 0.000 0.907 40 Q HN 0.351 nan 8.270 nan 0.000 0.418 41 K N -0.394 119.871 120.400 -0.225 0.000 1.984 41 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 41 K C 2.162 178.680 176.600 -0.136 0.000 1.046 41 K CA 1.084 57.281 56.287 -0.150 0.000 0.934 41 K CB -0.460 31.962 32.500 -0.131 0.000 0.717 41 K HN 0.292 nan 8.250 nan 0.000 0.438 42 A N 1.825 124.553 122.820 -0.155 0.000 1.927 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 42 A C 2.123 179.609 177.584 -0.163 0.000 1.185 42 A CA 1.541 53.485 52.037 -0.155 0.000 0.639 42 A CB -0.877 18.015 19.000 -0.180 0.000 0.820 42 A HN 0.227 nan 8.150 nan 0.000 0.451 43 L N -1.387 119.736 121.223 -0.168 0.000 2.353 43 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 43 L C 2.729 179.532 176.870 -0.112 0.000 1.133 43 L CA 0.786 55.541 54.840 -0.141 0.000 0.798 43 L CB -0.341 41.665 42.059 -0.089 0.000 0.922 43 L HN 0.395 nan 8.230 nan 0.000 0.445 44 R N -0.384 120.054 120.500 -0.104 0.000 2.115 44 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 44 R C 0.647 176.889 176.300 -0.096 0.000 1.100 44 R CA 0.189 56.236 56.100 -0.088 0.000 0.980 44 R CB -0.052 30.204 30.300 -0.073 0.000 0.875 44 R HN 0.454 nan 8.270 nan 0.000 0.445 45 Q N 1.050 120.789 119.800 -0.101 0.000 2.354 45 Q HA -0.043 4.297 4.340 -0.000 0.000 0.310 45 Q C -0.210 175.720 176.000 -0.116 0.000 1.104 45 Q CA 0.737 56.485 55.803 -0.092 0.000 0.968 45 Q CB 0.482 29.165 28.738 -0.093 0.000 1.251 45 Q HN 0.078 nan 8.270 nan 0.000 0.411 46 R N 1.376 121.826 120.500 -0.083 0.000 2.486 46 R HA 0.332 4.672 4.340 -0.000 0.000 0.286 46 R C -0.509 175.767 176.300 -0.041 0.000 0.999 46 R CA -0.911 55.119 56.100 -0.116 0.000 0.993 46 R CB 0.716 31.003 30.300 -0.020 0.000 1.084 46 R HN 0.405 nan 8.270 nan 0.000 0.487 47 L N 1.684 122.864 121.223 -0.070 0.000 2.397 47 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 47 L C 1.307 178.343 176.870 0.276 0.000 1.148 47 L CA 0.459 55.326 54.840 0.046 0.000 0.825 47 L CB 0.546 42.572 42.059 -0.055 0.000 1.117 47 L HN 0.745 nan 8.230 nan 0.000 0.456 48 G N 3.121 112.115 108.800 0.324 0.000 2.616 48 G HA2 0.338 4.298 3.960 -0.000 0.000 0.268 48 G HA3 0.338 4.298 3.960 -0.000 0.000 0.268 48 G C -1.914 173.094 174.900 0.180 0.000 1.213 48 G CA -0.842 44.387 45.100 0.216 0.000 0.926 48 G HN 0.546 nan 8.290 nan 0.000 0.523 49 P HA 0.027 nan 4.420 nan 0.000 0.234 49 P C 0.967 178.245 177.300 -0.035 0.000 1.167 49 P CA 0.757 63.859 63.100 0.004 0.000 0.763 49 P CB 0.278 31.958 31.700 -0.034 0.000 0.835 50 E N -2.344 117.804 120.200 -0.086 0.000 2.427 50 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 50 E C 0.885 177.267 176.600 -0.362 0.000 1.028 50 E CA 0.911 57.166 56.400 -0.240 0.000 0.864 50 E CB -0.561 28.930 29.700 -0.348 0.000 0.813 50 E HN 0.469 nan 8.360 nan 0.000 0.514 51 Y N -0.257 120.020 120.300 -0.039 0.000 2.522 51 Y HA 0.134 4.684 4.550 -0.000 0.000 0.277 51 Y C 0.730 176.576 175.900 -0.089 0.000 1.104 51 Y CA -0.498 57.566 58.100 -0.060 0.000 1.260 51 Y CB 0.580 39.014 38.460 -0.043 0.000 1.151 51 Y HN -0.068 nan 8.280 nan 0.000 0.539 52 I N 0.229 120.836 120.570 0.061 0.000 2.720 52 I HA 0.147 4.317 4.170 -0.000 0.000 0.287 52 I C 0.429 176.441 176.117 -0.175 0.000 1.090 52 I CA 0.150 61.422 61.300 -0.046 0.000 1.384 52 I CB 0.739 38.735 38.000 -0.007 0.000 1.420 52 I HN -0.030 nan 8.210 nan 0.000 0.575 53 S N 2.265 117.747 115.700 -0.363 0.000 2.794 53 S HA 0.808 5.278 4.470 -0.000 0.000 0.299 53 S C -0.677 173.663 174.600 -0.433 0.000 1.179 53 S CA -0.684 57.227 58.200 -0.481 0.000 0.838 53 S CB 2.259 64.950 63.200 -0.848 0.000 1.206 53 S HN 0.828 nan 8.310 nan 0.000 0.523 54 S N -0.026 115.543 115.700 -0.218 0.000 2.547 54 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 54 S C -1.429 173.313 174.600 0.238 0.000 1.150 54 S CA -1.059 57.177 58.200 0.061 0.000 0.850 54 S CB 1.711 64.925 63.200 0.023 0.000 1.118 54 S HN 0.676 nan 8.310 nan 0.000 0.461 55 R N -0.077 120.574 120.500 0.252 0.000 2.867 55 R HA 0.632 4.972 4.340 -0.000 0.000 0.268 55 R C -1.368 174.994 176.300 0.103 0.000 1.014 55 R CA -0.963 55.242 56.100 0.175 0.000 0.946 55 R CB 1.423 31.810 30.300 0.146 0.000 1.208 55 R HN 0.585 nan 8.270 nan 0.000 0.477 56 M N 2.134 121.776 119.600 0.070 0.000 2.080 56 M HA 0.400 4.880 4.480 -0.000 0.000 0.350 56 M C -0.778 175.547 176.300 0.042 0.000 1.143 56 M CA -0.853 54.477 55.300 0.050 0.000 1.064 56 M CB 1.079 33.702 32.600 0.040 0.000 1.429 56 M HN 0.732 nan 8.290 nan 0.000 0.418 57 A N 3.788 126.634 122.820 0.043 0.000 2.567 57 A HA 0.407 4.727 4.320 -0.000 0.000 0.240 57 A C 0.930 178.533 177.584 0.031 0.000 1.053 57 A CA 0.279 52.338 52.037 0.035 0.000 0.755 57 A CB -0.503 18.518 19.000 0.034 0.000 0.978 57 A HN 1.053 nan 8.150 nan 0.000 0.507 58 G N 1.417 110.235 108.800 0.030 0.000 2.369 58 G HA2 0.482 4.442 3.960 -0.000 0.000 0.287 58 G HA3 0.482 4.442 3.960 -0.000 0.000 0.287 58 G C 1.316 176.233 174.900 0.028 0.000 1.009 58 G CA 0.515 45.633 45.100 0.031 0.000 1.393 58 G HN 2.336 nan 8.290 nan 0.000 0.432 59 G N 1.589 110.404 108.800 0.025 0.000 2.383 59 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.229 59 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.229 59 G C 1.123 176.035 174.900 0.020 0.000 1.089 59 G CA 0.465 45.578 45.100 0.022 0.000 0.640 59 G HN 1.537 nan 8.290 nan 0.000 0.510 60 G N -0.189 108.625 108.800 0.022 0.000 2.570 60 G HA2 0.520 4.480 3.960 -0.000 0.000 0.276 60 G HA3 0.520 4.480 3.960 -0.000 0.000 0.276 60 G C 0.456 175.370 174.900 0.023 0.000 1.346 60 G CA 0.744 45.857 45.100 0.022 0.000 1.034 60 G HN 0.628 nan 8.290 nan 0.000 0.512 61 Q N -0.808 119.006 119.800 0.024 0.000 2.500 61 Q HA 0.334 4.674 4.340 -0.000 0.000 0.173 61 Q C 0.501 176.520 176.000 0.032 0.000 1.079 61 Q CA -0.358 55.459 55.803 0.024 0.000 0.960 61 Q CB 0.192 28.942 28.738 0.020 0.000 2.832 61 Q HN 0.525 nan 8.270 nan 0.000 0.476 62 K N 0.804 121.223 120.400 0.032 0.000 2.276 62 K HA 0.310 4.630 4.320 -0.000 0.000 0.285 62 K C -1.395 175.238 176.600 0.055 0.000 1.062 62 K CA -0.199 56.112 56.287 0.042 0.000 0.918 62 K CB 0.381 32.898 32.500 0.028 0.000 1.055 62 K HN 0.265 nan 8.250 nan 0.000 0.477 63 V N 5.370 125.335 119.914 0.084 0.000 2.394 63 V HA 0.201 4.321 4.120 -0.000 0.000 0.282 63 V C -0.059 176.136 176.094 0.167 0.000 1.031 63 V CA -0.918 61.449 62.300 0.111 0.000 0.881 63 V CB 1.011 32.901 31.823 0.112 0.000 0.982 63 V HN 0.887 nan 8.190 nan 0.000 0.451 64 C N 5.851 125.231 119.300 0.132 0.000 2.405 64 C HA 0.856 5.316 4.460 -0.000 0.000 0.365 64 C C -0.205 174.904 174.990 0.197 0.000 1.233 64 C CA -0.647 58.432 59.018 0.101 0.000 2.230 64 C CB -0.099 27.669 27.740 0.046 0.000 2.443 64 C HN 0.946 nan 8.230 nan 0.000 0.556 65 Y N -0.626 119.705 120.300 0.053 0.000 2.713 65 Y HA 0.783 5.333 4.550 -0.000 0.000 0.335 65 Y C -1.435 174.496 175.900 0.053 0.000 1.222 65 Y CA -1.651 56.478 58.100 0.049 0.000 1.061 65 Y CB 0.468 38.952 38.460 0.040 0.000 1.314 65 Y HN 0.501 nan 8.280 nan 0.000 0.453 66 I N 2.342 123.028 120.570 0.194 0.000 2.378 66 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 66 I C -0.440 175.818 176.117 0.234 0.000 0.992 66 I CA -0.864 60.486 61.300 0.083 0.000 1.154 66 I CB 1.691 39.723 38.000 0.055 0.000 1.315 66 I HN 0.612 nan 8.210 nan 0.000 0.448 67 E N 3.611 123.896 120.200 0.143 0.000 2.415 67 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 67 E C 1.110 177.754 176.600 0.074 0.000 1.038 67 E CA 0.194 56.727 56.400 0.222 0.000 0.921 67 E CB 0.978 30.796 29.700 0.197 0.000 0.950 67 E HN 0.859 nan 8.360 nan 0.000 0.438 68 G N 2.911 111.804 108.800 0.155 0.000 2.514 68 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 68 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 68 G C 1.268 176.219 174.900 0.086 0.000 1.198 68 G CA 1.373 46.544 45.100 0.118 0.000 0.780 68 G HN 0.842 nan 8.290 nan 0.000 0.565 69 H N 0.600 119.727 119.070 0.096 0.000 2.460 69 H HA 0.009 4.565 4.556 0.000 0.000 0.297 69 H C 2.348 177.733 175.328 0.095 0.000 1.103 69 H CA 1.324 57.427 56.048 0.092 0.000 1.292 69 H CB -0.374 29.437 29.762 0.081 0.000 1.376 69 H HN 0.235 nan 8.280 nan 0.000 0.531 70 R N 0.808 120.997 120.500 -0.518 0.000 2.070 70 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 70 R C 2.786 179.043 176.300 -0.073 0.000 1.138 70 R CA 1.270 57.224 56.100 -0.243 0.000 0.936 70 R CB -0.913 29.284 30.300 -0.172 0.000 0.839 70 R HN 0.288 nan 8.270 nan 0.000 0.429 71 V N 1.820 121.688 119.914 -0.077 0.000 2.453 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 71 V C 2.430 178.455 176.094 -0.116 0.000 1.068 71 V CA 1.545 63.789 62.300 -0.094 0.000 1.070 71 V CB -0.504 31.283 31.823 -0.059 0.000 0.664 71 V HN 0.248 nan 8.190 nan 0.000 0.461 72 I N 0.143 120.697 120.570 -0.026 0.000 2.163 72 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 72 I C 2.405 178.545 176.117 0.039 0.000 1.081 72 I CA 1.412 62.739 61.300 0.044 0.000 1.353 72 I CB -0.451 37.660 38.000 0.184 0.000 1.054 72 I HN 0.354 nan 8.210 nan 0.000 0.407 73 N N 0.882 119.618 118.700 0.060 0.000 2.166 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 73 N C 1.996 177.498 175.510 -0.014 0.000 1.019 73 N CA 1.109 54.200 53.050 0.069 0.000 0.856 73 N CB -0.297 38.249 38.487 0.098 0.000 0.993 73 N HN 0.324 nan 8.380 nan 0.000 0.426 74 L N 0.836 122.011 121.223 -0.080 0.000 2.012 74 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 74 L C 2.382 179.088 176.870 -0.273 0.000 1.073 74 L CA 1.352 56.084 54.840 -0.180 0.000 0.748 74 L CB -0.425 41.479 42.059 -0.258 0.000 0.891 74 L HN 0.142 nan 8.230 nan 0.000 0.431 75 A N -0.235 122.374 122.820 -0.353 0.000 1.898 75 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 75 A C 1.976 179.356 177.584 -0.341 0.000 1.181 75 A CA 1.624 53.323 52.037 -0.564 0.000 0.620 75 A CB -0.551 17.723 19.000 -1.211 0.000 0.819 75 A HN 0.450 nan 8.150 nan 0.000 0.442 76 N N -0.006 118.674 118.700 -0.033 0.000 2.205 76 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 76 N C 1.501 177.098 175.510 0.144 0.000 1.015 76 N CA 1.326 54.549 53.050 0.288 0.000 0.862 76 N CB -0.186 38.509 38.487 0.346 0.000 0.986 76 N HN 0.473 nan 8.380 nan 0.000 0.429 77 E N 0.410 120.608 120.200 -0.003 0.000 2.060 77 E HA 0.047 4.397 4.350 -0.000 0.000 0.189 77 E C 2.027 178.537 176.600 -0.151 0.000 0.974 77 E CA 0.367 56.743 56.400 -0.039 0.000 0.808 77 E CB -0.210 29.458 29.700 -0.053 0.000 0.768 77 E HN 0.237 nan 8.360 nan 0.000 0.453 78 M N -0.401 118.979 119.600 -0.367 0.000 2.149 78 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 78 M C 1.521 177.422 176.300 -0.666 0.000 1.064 78 M CA 1.450 56.347 55.300 -0.671 0.000 1.102 78 M CB -0.534 31.357 32.600 -1.181 0.000 1.369 78 M HN 0.065 nan 8.290 nan 0.000 0.408 79 F N -0.990 118.949 119.950 -0.019 0.000 2.746 79 F HA 0.455 4.982 4.527 -0.000 0.000 0.313 79 F C 1.188 177.084 175.800 0.160 0.000 1.095 79 F CA 0.081 58.139 58.000 0.097 0.000 1.224 79 F CB 0.103 39.191 39.000 0.147 0.000 1.060 79 F HN 0.231 nan 8.300 nan 0.000 0.584 80 G N 0.800 109.786 108.800 0.310 0.000 2.719 80 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.686 80 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.686 80 G C 0.161 175.253 174.900 0.321 0.000 1.201 80 G CA -0.351 44.895 45.100 0.243 0.000 0.768 80 G HN 0.437 nan 8.290 nan 0.000 0.629 81 Y N 0.476 120.939 120.300 0.272 0.000 2.228 81 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 81 Y C 1.898 177.874 175.900 0.127 0.000 1.178 81 Y CA 2.002 60.242 58.100 0.233 0.000 1.202 81 Y CB -0.143 38.399 38.460 0.135 0.000 0.974 81 Y HN 0.716 nan 8.280 nan 0.000 0.527 82 N N 0.363 118.718 118.700 -0.576 0.000 2.273 82 N HA 0.193 4.933 4.740 -0.000 0.000 0.231 82 N C 1.057 176.585 175.510 0.030 0.000 1.134 82 N CA 0.411 53.256 53.050 -0.342 0.000 0.856 82 N CB 0.139 38.286 38.487 -0.566 0.000 1.068 82 N HN 0.493 nan 8.380 nan 0.000 0.510 83 G N -0.570 108.347 108.800 0.195 0.000 3.020 83 G HA2 0.120 4.080 3.960 -0.000 0.000 0.217 83 G HA3 0.120 4.080 3.960 -0.000 0.000 0.217 83 G C 0.031 175.173 174.900 0.402 0.000 1.144 83 G CA -0.327 44.952 45.100 0.298 0.000 0.760 83 G HN 0.416 nan 8.290 nan 0.000 0.548 84 W N -1.036 120.406 121.300 0.236 0.000 3.083 84 W HA 0.806 5.466 4.660 -0.000 0.000 0.333 84 W C -1.196 175.443 176.519 0.200 0.000 1.217 84 W CA -1.655 55.775 57.345 0.141 0.000 1.170 84 W CB 1.113 30.529 29.460 -0.073 0.000 1.437 84 W HN 0.210 nan 8.180 nan 0.000 0.557 85 A N 1.976 124.858 122.820 0.103 0.000 2.609 85 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 85 A C -1.906 175.773 177.584 0.159 0.000 1.096 85 A CA -0.739 51.160 52.037 -0.229 0.000 0.684 85 A CB 1.825 20.582 19.000 -0.405 0.000 1.282 85 A HN 1.206 nan 8.150 nan 0.000 0.412 86 H N -1.206 117.803 119.070 -0.103 0.000 3.012 86 H HA 0.856 5.412 4.556 -0.000 0.000 0.367 86 H C -0.716 174.619 175.328 0.011 0.000 1.211 86 H CA -0.166 55.926 56.048 0.073 0.000 1.139 86 H CB 1.913 31.800 29.762 0.208 0.000 1.838 86 H HN 1.040 nan 8.280 nan 0.000 0.550 87 S N 2.024 117.695 115.700 -0.048 0.000 2.564 87 S HA 0.498 4.968 4.470 -0.000 0.000 0.274 87 S C -0.894 173.697 174.600 -0.015 0.000 1.124 87 S CA -1.080 57.042 58.200 -0.131 0.000 0.869 87 S CB 1.254 64.409 63.200 -0.075 0.000 1.105 87 S HN 0.656 nan 8.310 nan 0.000 0.472 88 I N 2.881 123.433 120.570 -0.029 0.000 2.281 88 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 88 I C 1.163 177.310 176.117 0.050 0.000 1.085 88 I CA -0.445 60.880 61.300 0.042 0.000 1.257 88 I CB 0.756 38.771 38.000 0.024 0.000 1.430 88 I HN 0.804 nan 8.210 nan 0.000 0.489 89 T N 4.055 118.664 114.554 0.092 0.000 2.746 89 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 89 T C 0.652 175.385 174.700 0.054 0.000 1.039 89 T CA 1.327 63.462 62.100 0.060 0.000 1.142 89 T CB -0.098 68.811 68.868 0.069 0.000 0.866 89 T HN 0.671 nan 8.240 nan 0.000 0.444 90 Q N -0.319 119.565 119.800 0.140 0.000 2.574 90 Q HA 0.316 4.656 4.340 -0.000 0.000 0.265 90 Q C -2.219 173.928 176.000 0.246 0.000 0.975 90 Q CA -0.656 55.231 55.803 0.140 0.000 0.923 90 Q CB 1.433 30.200 28.738 0.048 0.000 1.518 90 Q HN 0.228 nan 8.270 nan 0.000 0.401 91 Q N 2.900 122.784 119.800 0.139 0.000 2.292 91 Q HA 0.506 4.846 4.340 -0.000 0.000 0.270 91 Q C -1.862 174.180 176.000 0.069 0.000 1.024 91 Q CA -0.565 55.297 55.803 0.098 0.000 0.768 91 Q CB 1.560 30.313 28.738 0.025 0.000 1.250 91 Q HN 0.596 nan 8.270 nan 0.000 0.447 92 N N 2.371 121.117 118.700 0.078 0.000 2.342 92 N HA 0.360 5.100 4.740 -0.000 0.000 0.293 92 N C -1.589 173.907 175.510 -0.024 0.000 1.026 92 N CA -0.472 52.609 53.050 0.052 0.000 0.857 92 N CB 2.001 40.560 38.487 0.120 0.000 1.256 92 N HN 0.357 nan 8.380 nan 0.000 0.484 93 V N 3.790 123.681 119.914 -0.039 0.000 2.372 93 V HA 0.082 4.202 4.120 -0.000 0.000 0.261 93 V C 0.599 176.665 176.094 -0.048 0.000 1.055 93 V CA -0.221 62.022 62.300 -0.095 0.000 0.930 93 V CB 0.828 32.603 31.823 -0.081 0.000 1.031 93 V HN 0.760 nan 8.190 nan 0.000 0.479 94 D N 4.138 124.491 120.400 -0.079 0.000 2.117 94 D HA -0.005 4.635 4.640 -0.000 0.000 0.198 94 D C 0.231 176.655 176.300 0.206 0.000 0.982 94 D CA 1.802 55.853 54.000 0.085 0.000 0.828 94 D CB 0.170 41.093 40.800 0.204 0.000 0.967 94 D HN 0.606 nan 8.370 nan 0.000 0.464 95 F N -3.119 116.875 119.950 0.073 0.000 2.744 95 F HA 0.479 5.006 4.527 -0.000 0.000 0.311 95 F C -1.673 174.179 175.800 0.087 0.000 1.144 95 F CA -1.333 56.716 58.000 0.081 0.000 0.938 95 F CB 1.184 40.242 39.000 0.097 0.000 1.292 95 F HN -0.374 nan 8.300 nan 0.000 0.444 96 V N 2.581 122.710 119.914 0.357 0.000 2.516 96 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 96 V C -1.333 175.005 176.094 0.405 0.000 0.992 96 V CA -0.495 61.983 62.300 0.296 0.000 0.857 96 V CB 0.969 32.869 31.823 0.127 0.000 1.047 96 V HN 0.765 nan 8.190 nan 0.000 0.455 97 D N 3.130 123.840 120.400 0.516 0.000 2.193 97 D HA 0.536 5.176 4.640 -0.000 0.000 0.249 97 D C -0.517 175.988 176.300 0.342 0.000 1.034 97 D CA -0.359 53.842 54.000 0.335 0.000 0.902 97 D CB 2.951 43.852 40.800 0.168 0.000 1.182 97 D HN 0.324 nan 8.370 nan 0.000 0.436 98 L N 2.570 123.877 121.223 0.140 0.000 2.316 98 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 98 L C -1.196 175.614 176.870 -0.100 0.000 1.006 98 L CA -0.452 54.349 54.840 -0.065 0.000 0.836 98 L CB 0.631 42.598 42.059 -0.153 0.000 1.221 98 L HN 0.131 nan 8.230 nan 0.000 0.418 99 N N 5.784 124.429 118.700 -0.092 0.000 2.564 99 N HA 0.263 5.003 4.740 -0.000 0.000 0.248 99 N C -0.876 174.605 175.510 -0.049 0.000 0.986 99 N CA -0.196 52.780 53.050 -0.123 0.000 0.921 99 N CB 1.034 39.340 38.487 -0.301 0.000 1.136 99 N HN 0.721 nan 8.380 nan 0.000 0.509 100 N N 1.255 119.913 118.700 -0.071 0.000 2.607 100 N HA -0.254 4.486 4.740 -0.000 0.000 0.285 100 N C 0.697 176.167 175.510 -0.066 0.000 1.151 100 N CA 1.182 54.200 53.050 -0.055 0.000 0.749 100 N CB -1.505 36.966 38.487 -0.026 0.000 0.923 100 N HN 0.788 nan 8.380 nan 0.000 0.552 101 G N 0.066 108.787 108.800 -0.132 0.000 2.205 101 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.269 101 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.269 101 G C -0.010 174.764 174.900 -0.211 0.000 0.977 101 G CA 1.316 46.317 45.100 -0.166 0.000 0.652 101 G HN 0.838 nan 8.290 nan 0.000 0.539 102 K N -0.545 119.763 120.400 -0.153 0.000 2.221 102 K HA 0.646 4.966 4.320 -0.000 0.000 0.258 102 K C -0.740 175.825 176.600 -0.058 0.000 0.944 102 K CA -0.778 55.475 56.287 -0.057 0.000 0.823 102 K CB 1.288 33.848 32.500 0.102 0.000 1.113 102 K HN 0.065 nan 8.250 nan 0.000 0.431 103 F N 1.919 121.932 119.950 0.104 0.000 2.421 103 F HA 0.304 4.831 4.527 -0.000 0.000 0.337 103 F C -0.413 175.428 175.800 0.067 0.000 1.105 103 F CA -0.638 57.464 58.000 0.169 0.000 1.049 103 F CB 0.871 39.918 39.000 0.078 0.000 1.139 103 F HN 0.360 nan 8.300 nan 0.000 0.479 104 Y N 2.694 123.200 120.300 0.343 0.000 2.388 104 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 104 Y C -0.523 175.614 175.900 0.395 0.000 0.963 104 Y CA -1.210 57.087 58.100 0.329 0.000 1.240 104 Y CB 1.201 39.847 38.460 0.311 0.000 1.118 104 Y HN 0.171 nan 8.280 nan 0.000 0.484 105 V N 2.456 122.499 119.914 0.215 0.000 2.555 105 V HA 0.878 4.998 4.120 -0.000 0.000 0.302 105 V C 0.226 176.039 176.094 -0.469 0.000 1.038 105 V CA -0.868 61.333 62.300 -0.166 0.000 0.887 105 V CB 1.980 33.721 31.823 -0.138 0.000 0.991 105 V HN 0.857 nan 8.190 nan 0.000 0.434 106 G N 2.799 110.919 108.800 -1.134 0.000 2.590 106 G HA2 0.677 4.637 3.960 -0.000 0.000 0.310 106 G HA3 0.677 4.637 3.960 -0.000 0.000 0.310 106 G C -1.499 172.966 174.900 -0.725 0.000 1.347 106 G CA -0.475 44.131 45.100 -0.824 0.000 0.963 106 G HN 0.566 nan 8.290 nan 0.000 0.494 107 V N 1.147 120.520 119.914 -0.902 0.000 2.841 107 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 107 V C 0.010 175.507 176.094 -0.995 0.000 1.090 107 V CA -0.882 60.990 62.300 -0.714 0.000 0.930 107 V CB 1.794 33.360 31.823 -0.428 0.000 1.014 107 V HN 1.215 nan 8.190 nan 0.000 0.425 108 C N 2.354 121.345 119.300 -0.515 0.000 2.561 108 C HA 1.038 5.497 4.460 -0.000 0.000 0.319 108 C C 0.018 174.874 174.990 -0.223 0.000 1.198 108 C CA -0.546 58.267 59.018 -0.343 0.000 1.665 108 C CB 0.704 28.406 27.740 -0.063 0.000 2.258 108 C HN 1.367 nan 8.230 nan 0.000 0.493 109 A N 1.774 124.430 122.820 -0.273 0.000 2.449 109 A HA 0.863 5.182 4.320 -0.000 0.000 0.302 109 A C -1.387 176.019 177.584 -0.296 0.000 1.048 109 A CA -0.371 51.577 52.037 -0.148 0.000 0.708 109 A CB 0.834 19.799 19.000 -0.059 0.000 1.274 109 A HN 0.815 nan 8.150 nan 0.000 0.410 110 F N 1.718 121.695 119.950 0.045 0.000 2.375 110 F HA 0.518 5.045 4.527 -0.000 0.000 0.361 110 F C 0.061 175.903 175.800 0.070 0.000 1.117 110 F CA -0.542 57.494 58.000 0.060 0.000 1.037 110 F CB 1.976 41.006 39.000 0.050 0.000 1.192 110 F HN 0.272 nan 8.300 nan 0.000 0.452 111 V N 4.231 124.272 119.914 0.211 0.000 2.513 111 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 111 V C -0.218 176.011 176.094 0.225 0.000 1.035 111 V CA -0.959 61.466 62.300 0.209 0.000 0.889 111 V CB 1.956 33.908 31.823 0.214 0.000 0.988 111 V HN 0.657 nan 8.190 nan 0.000 0.440 112 R N 2.762 123.393 120.500 0.219 0.000 2.494 112 R HA 0.759 5.099 4.340 -0.000 0.000 0.305 112 R C -1.650 174.824 176.300 0.290 0.000 0.959 112 R CA -0.394 55.842 56.100 0.226 0.000 0.864 112 R CB 1.950 32.339 30.300 0.148 0.000 1.159 112 R HN 0.572 nan 8.270 nan 0.000 0.446 113 V N 4.015 124.139 119.914 0.351 0.000 2.513 113 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 113 V C -0.391 175.972 176.094 0.449 0.000 1.035 113 V CA -0.656 61.918 62.300 0.456 0.000 0.889 113 V CB 1.704 33.860 31.823 0.555 0.000 0.988 113 V HN 0.746 nan 8.190 nan 0.000 0.440 114 Q N 3.036 123.096 119.800 0.434 0.000 2.372 114 Q HA 0.665 5.005 4.340 -0.000 0.000 0.273 114 Q C -1.707 174.501 176.000 0.347 0.000 1.078 114 Q CA -0.692 55.346 55.803 0.393 0.000 0.806 114 Q CB 2.458 31.415 28.738 0.364 0.000 1.332 114 Q HN 0.681 nan 8.270 nan 0.000 0.435 115 L N 2.715 124.015 121.223 0.128 0.000 2.387 115 L HA 0.347 4.686 4.340 -0.000 0.000 0.266 115 L C 1.452 178.042 176.870 -0.466 0.000 1.059 115 L CA -0.453 54.322 54.840 -0.108 0.000 0.801 115 L CB 0.926 42.875 42.059 -0.184 0.000 1.223 115 L HN 0.775 nan 8.230 nan 0.000 0.456 116 K N -0.014 119.951 120.400 -0.725 0.000 2.281 116 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 116 K C 0.816 176.942 176.600 -0.791 0.000 1.046 116 K CA 1.715 57.246 56.287 -1.260 0.000 0.938 116 K CB -0.225 31.837 32.500 -0.730 0.000 0.737 116 K HN 0.739 nan 8.250 nan 0.000 0.458 117 D N -0.429 119.678 120.400 -0.489 0.000 2.339 117 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 117 D C 1.188 177.400 176.300 -0.146 0.000 1.050 117 D CA 0.773 54.605 54.000 -0.280 0.000 0.856 117 D CB 0.462 41.193 40.800 -0.115 0.000 0.922 117 D HN 0.453 nan 8.370 nan 0.000 0.518 118 G N 0.108 108.819 108.800 -0.149 0.000 2.213 118 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 118 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 118 G C 0.310 175.295 174.900 0.141 0.000 0.992 118 G CA 0.242 45.344 45.100 0.002 0.000 0.632 118 G HN 0.550 nan 8.290 nan 0.000 0.511 119 S N 0.607 116.352 115.700 0.076 0.000 2.558 119 S HA 0.555 5.025 4.470 -0.000 0.000 0.288 119 S C -0.093 174.577 174.600 0.117 0.000 1.318 119 S CA 0.772 58.994 58.200 0.035 0.000 1.056 119 S CB 0.106 63.358 63.200 0.087 0.000 0.853 119 S HN 1.639 nan 8.310 nan 0.000 0.505 120 Y N 1.172 121.411 120.300 -0.103 0.000 2.592 120 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 120 Y C -1.229 174.439 175.900 -0.386 0.000 1.136 120 Y CA -1.208 56.831 58.100 -0.101 0.000 1.042 120 Y CB 0.724 39.189 38.460 0.009 0.000 1.325 120 Y HN 0.723 nan 8.280 nan 0.000 0.457 121 H N 0.798 119.952 119.070 0.141 0.000 2.865 121 H HA 0.506 5.062 4.556 -0.000 0.000 0.362 121 H C -1.580 173.826 175.328 0.130 0.000 1.114 121 H CA -0.990 55.050 56.048 -0.013 0.000 1.208 121 H CB 2.569 32.122 29.762 -0.348 0.000 1.727 121 H HN 0.804 nan 8.280 nan 0.000 0.534 122 E N 2.934 123.296 120.200 0.271 0.000 2.293 122 E HA 0.314 4.664 4.350 -0.000 0.000 0.270 122 E C -1.527 175.182 176.600 0.182 0.000 0.879 122 E CA -0.684 55.854 56.400 0.230 0.000 0.756 122 E CB 2.140 31.979 29.700 0.233 0.000 1.208 122 E HN 0.555 nan 8.360 nan 0.000 0.428 123 D N 1.775 122.275 120.400 0.166 0.000 2.652 123 D HA 0.377 5.017 4.640 -0.000 0.000 0.285 123 D C -1.138 175.196 176.300 0.058 0.000 1.173 123 D CA -0.442 53.625 54.000 0.113 0.000 0.981 123 D CB 2.377 43.209 40.800 0.054 0.000 1.440 123 D HN 0.281 nan 8.370 nan 0.000 0.485 124 V N 0.037 119.921 119.914 -0.050 0.000 2.532 124 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 124 V C 0.795 176.799 176.094 -0.150 0.000 1.041 124 V CA -0.624 61.502 62.300 -0.290 0.000 0.926 124 V CB 1.301 32.922 31.823 -0.336 0.000 0.992 124 V HN 0.593 nan 8.190 nan 0.000 0.457 125 G N 1.312 110.008 108.800 -0.173 0.000 2.600 125 G HA2 0.671 4.631 3.960 -0.000 0.000 0.303 125 G HA3 0.671 4.631 3.960 -0.000 0.000 0.303 125 G C -2.217 172.679 174.900 -0.006 0.000 1.253 125 G CA -0.631 44.438 45.100 -0.053 0.000 0.974 125 G HN 0.568 nan 8.290 nan 0.000 0.483 126 Y N -0.688 119.551 120.300 -0.103 0.000 2.433 126 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 126 Y C 0.239 176.093 175.900 -0.076 0.000 1.026 126 Y CA -0.523 57.520 58.100 -0.094 0.000 1.037 126 Y CB 2.400 40.816 38.460 -0.073 0.000 1.245 126 Y HN 0.830 nan 8.280 nan 0.000 0.443 127 G N 2.974 111.535 108.800 -0.399 0.000 2.452 127 G HA2 0.643 4.603 3.960 -0.000 0.000 0.324 127 G HA3 0.643 4.603 3.960 -0.000 0.000 0.324 127 G C -1.934 172.844 174.900 -0.203 0.000 1.214 127 G CA -0.723 44.243 45.100 -0.224 0.000 0.947 127 G HN 0.536 nan 8.290 nan 0.000 0.478 128 V N 0.145 120.023 119.914 -0.061 0.000 2.925 128 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 128 V C -0.314 175.761 176.094 -0.031 0.000 1.104 128 V CA -0.939 61.356 62.300 -0.009 0.000 0.954 128 V CB 2.083 33.970 31.823 0.106 0.000 1.022 128 V HN 0.891 nan 8.190 nan 0.000 0.427 129 S N 1.562 117.245 115.700 -0.028 0.000 2.706 129 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 129 S C -0.129 174.436 174.600 -0.058 0.000 1.163 129 S CA -0.508 57.666 58.200 -0.043 0.000 1.042 129 S CB 1.330 64.498 63.200 -0.053 0.000 1.079 129 S HN 0.852 nan 8.310 nan 0.000 0.474 130 E N 2.977 123.102 120.200 -0.125 0.000 2.539 130 E HA 0.202 4.552 4.350 -0.000 0.000 0.215 130 E C 1.355 177.617 176.600 -0.563 0.000 0.965 130 E CA 0.134 56.316 56.400 -0.363 0.000 1.019 130 E CB 0.842 30.422 29.700 -0.200 0.000 1.059 130 E HN 0.710 nan 8.360 nan 0.000 0.496 131 G N 1.628 110.271 108.800 -0.262 0.000 2.760 131 G HA2 0.121 4.081 3.960 -0.000 0.000 0.214 131 G HA3 0.121 4.081 3.960 -0.000 0.000 0.214 131 G C 0.684 175.526 174.900 -0.095 0.000 1.212 131 G CA -0.408 44.578 45.100 -0.190 0.000 0.858 131 G HN 0.005 nan 8.290 nan 0.000 0.611 132 L N 0.650 121.858 121.223 -0.026 0.000 3.127 132 L HA -0.186 4.154 4.340 -0.000 0.000 0.373 132 L C 1.490 178.440 176.870 0.134 0.000 1.223 132 L CA 0.440 55.308 54.840 0.047 0.000 0.806 132 L CB 0.294 42.383 42.059 0.050 0.000 1.070 132 L HN 0.296 nan 8.230 nan 0.000 0.630 133 K N 0.632 121.112 120.400 0.134 0.000 2.356 133 K HA 0.046 4.366 4.320 -0.000 0.000 0.195 133 K C 0.675 177.470 176.600 0.325 0.000 1.037 133 K CA 0.100 56.489 56.287 0.170 0.000 1.014 133 K CB 0.463 33.014 32.500 0.085 0.000 0.815 133 K HN 0.533 nan 8.250 nan 0.000 0.507 134 S N 1.169 117.006 115.700 0.227 0.000 2.475 134 S HA 0.126 4.596 4.470 -0.000 0.000 0.281 134 S C 0.822 175.425 174.600 0.005 0.000 1.198 134 S CA -0.499 57.786 58.200 0.142 0.000 1.063 134 S CB 1.351 64.580 63.200 0.048 0.000 0.972 134 S HN 0.155 nan 8.310 nan 0.000 0.486 135 K N 4.493 124.723 120.400 -0.284 0.000 2.031 135 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 135 K C 2.124 178.490 176.600 -0.390 0.000 1.049 135 K CA 1.392 57.161 56.287 -0.863 0.000 0.939 135 K CB -0.541 31.338 32.500 -1.035 0.000 0.717 135 K HN 0.721 nan 8.250 nan 0.000 0.438 136 A N 1.102 123.789 122.820 -0.222 0.000 1.859 136 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 136 A C 2.027 179.543 177.584 -0.113 0.000 1.198 136 A CA 1.717 53.670 52.037 -0.139 0.000 0.629 136 A CB -0.870 18.080 19.000 -0.084 0.000 0.830 136 A HN 0.305 nan 8.150 nan 0.000 0.446 137 L N -0.003 121.171 121.223 -0.082 0.000 2.131 137 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 137 L C 2.776 179.605 176.870 -0.068 0.000 1.092 137 L CA 2.020 56.826 54.840 -0.056 0.000 0.759 137 L CB -0.701 41.342 42.059 -0.026 0.000 0.903 137 L HN 0.332 nan 8.230 nan 0.000 0.435 138 S N -0.916 114.728 115.700 -0.092 0.000 2.368 138 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 138 S C 1.948 176.480 174.600 -0.115 0.000 1.029 138 S CA 0.939 59.086 58.200 -0.088 0.000 0.988 138 S CB -0.198 62.954 63.200 -0.079 0.000 0.838 138 S HN 0.316 nan 8.310 nan 0.000 0.462 139 L N 1.193 122.328 121.223 -0.147 0.000 2.027 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 139 L C 2.688 179.493 176.870 -0.110 0.000 1.074 139 L CA 1.361 56.118 54.840 -0.139 0.000 0.745 139 L CB -0.529 41.443 42.059 -0.144 0.000 0.898 139 L HN 0.383 nan 8.230 nan 0.000 0.433 140 E N 0.588 120.733 120.200 -0.091 0.000 2.070 140 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 140 E C 2.269 178.830 176.600 -0.065 0.000 1.004 140 E CA 1.545 57.904 56.400 -0.068 0.000 0.805 140 E CB 0.028 29.696 29.700 -0.054 0.000 0.744 140 E HN 0.228 nan 8.360 nan 0.000 0.451 141 K N 0.051 120.411 120.400 -0.066 0.000 2.002 141 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 141 K C 2.079 178.632 176.600 -0.079 0.000 1.048 141 K CA 1.244 57.495 56.287 -0.060 0.000 0.930 141 K CB -0.251 32.216 32.500 -0.054 0.000 0.714 141 K HN 0.200 nan 8.250 nan 0.000 0.438 142 A N 1.789 124.545 122.820 -0.107 0.000 1.877 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 142 A C 2.170 179.659 177.584 -0.158 0.000 1.186 142 A CA 1.368 53.314 52.037 -0.152 0.000 0.620 142 A CB -0.463 18.416 19.000 -0.201 0.000 0.822 142 A HN 0.344 nan 8.150 nan 0.000 0.443 143 R N 0.012 120.431 120.500 -0.134 0.000 2.080 143 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 143 R C 2.251 178.504 176.300 -0.078 0.000 1.137 143 R CA 1.730 57.763 56.100 -0.112 0.000 0.943 143 R CB -0.453 29.795 30.300 -0.087 0.000 0.846 143 R HN 0.518 nan 8.270 nan 0.000 0.431 144 K N 0.927 121.293 120.400 -0.057 0.000 2.002 144 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 144 K C 2.141 178.726 176.600 -0.025 0.000 1.048 144 K CA 1.512 57.782 56.287 -0.027 0.000 0.930 144 K CB -0.137 32.353 32.500 -0.017 0.000 0.714 144 K HN 0.272 nan 8.250 nan 0.000 0.438 145 E N 0.551 120.724 120.200 -0.045 0.000 2.085 145 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 145 E C 2.048 178.619 176.600 -0.049 0.000 0.994 145 E CA 1.046 57.420 56.400 -0.043 0.000 0.801 145 E CB -0.110 29.556 29.700 -0.057 0.000 0.743 145 E HN 0.350 nan 8.360 nan 0.000 0.453 146 A N 0.623 123.387 122.820 -0.093 0.000 1.892 146 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 146 A C 2.457 180.009 177.584 -0.053 0.000 1.188 146 A CA 1.530 53.497 52.037 -0.117 0.000 0.631 146 A CB -0.775 18.100 19.000 -0.208 0.000 0.822 146 A HN 0.142 nan 8.150 nan 0.000 0.447 147 V N -0.395 119.507 119.914 -0.021 0.000 2.237 147 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 147 V C 2.766 178.900 176.094 0.067 0.000 1.046 147 V CA 2.562 64.884 62.300 0.037 0.000 1.007 147 V CB -1.430 30.429 31.823 0.059 0.000 0.638 147 V HN 0.618 nan 8.190 nan 0.000 0.445 148 T N -0.382 114.207 114.554 0.059 0.000 2.665 148 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 148 T C 1.713 176.444 174.700 0.051 0.000 1.035 148 T CA 2.060 64.201 62.100 0.068 0.000 1.151 148 T CB -0.476 68.427 68.868 0.058 0.000 0.862 148 T HN 0.609 nan 8.240 nan 0.000 0.438 149 D N 0.698 121.113 120.400 0.025 0.000 2.104 149 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 149 D C 2.352 178.669 176.300 0.028 0.000 0.994 149 D CA 1.601 55.613 54.000 0.019 0.000 0.830 149 D CB -0.786 40.019 40.800 0.008 0.000 0.959 149 D HN 0.373 nan 8.370 nan 0.000 0.452 150 G N 0.393 109.208 108.800 0.024 0.000 2.459 150 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 150 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 150 G C 1.557 176.506 174.900 0.082 0.000 1.183 150 G CA 1.077 46.198 45.100 0.035 0.000 0.776 150 G HN 0.379 nan 8.290 nan 0.000 0.552 151 L N 0.838 122.129 121.223 0.113 0.000 2.013 151 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 151 L C 2.704 179.628 176.870 0.090 0.000 1.073 151 L CA 2.152 57.072 54.840 0.133 0.000 0.753 151 L CB -0.628 41.493 42.059 0.104 0.000 0.890 151 L HN 0.193 nan 8.230 nan 0.000 0.432 152 K N -0.728 119.707 120.400 0.060 0.000 2.026 152 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 152 K C 2.201 178.821 176.600 0.032 0.000 1.048 152 K CA 1.762 58.072 56.287 0.039 0.000 0.929 152 K CB -0.278 32.246 32.500 0.041 0.000 0.713 152 K HN 0.330 nan 8.250 nan 0.000 0.439 153 R N 0.409 120.927 120.500 0.031 0.000 2.159 153 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 153 R C 2.313 178.614 176.300 0.002 0.000 1.131 153 R CA 1.152 57.258 56.100 0.010 0.000 0.982 153 R CB -0.257 30.048 30.300 0.009 0.000 0.868 153 R HN 0.222 nan 8.270 nan 0.000 0.453 154 A N 0.930 123.778 122.820 0.046 0.000 1.872 154 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 154 A C 2.098 179.699 177.584 0.028 0.000 1.187 154 A CA 0.862 52.936 52.037 0.061 0.000 0.614 154 A CB -0.429 18.665 19.000 0.157 0.000 0.826 154 A HN 0.167 nan 8.150 nan 0.000 0.442 155 L N -0.742 120.548 121.223 0.113 0.000 2.131 155 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 155 L C 2.753 179.684 176.870 0.101 0.000 1.092 155 L CA 1.138 56.105 54.840 0.212 0.000 0.759 155 L CB -0.442 41.702 42.059 0.142 0.000 0.903 155 L HN 0.361 nan 8.230 nan 0.000 0.435 156 R N -0.561 119.933 120.500 -0.010 0.000 2.139 156 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 156 R C 2.350 178.564 176.300 -0.143 0.000 1.145 156 R CA 1.528 57.592 56.100 -0.061 0.000 0.976 156 R CB -0.433 29.824 30.300 -0.072 0.000 0.866 156 R HN 0.280 nan 8.270 nan 0.000 0.449 157 S N 0.262 115.779 115.700 -0.306 0.000 2.465 157 S HA -0.095 4.375 4.470 -0.000 0.000 0.241 157 S C 1.363 175.627 174.600 -0.559 0.000 1.000 157 S CA 1.038 58.877 58.200 -0.601 0.000 0.964 157 S CB -0.182 62.323 63.200 -1.158 0.000 0.763 157 S HN 0.274 nan 8.310 nan 0.000 0.512 158 F N 1.212 121.110 119.950 -0.086 0.000 2.367 158 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 158 F C 1.583 177.384 175.800 0.002 0.000 1.094 158 F CA 0.453 58.492 58.000 0.065 0.000 1.409 158 F CB 0.217 39.344 39.000 0.212 0.000 1.064 158 F HN 0.331 nan 8.300 nan 0.000 0.528 159 G N -0.908 107.948 108.800 0.094 0.000 2.336 159 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.300 159 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.300 159 G C -0.310 174.551 174.900 -0.065 0.000 1.375 159 G CA -0.634 44.469 45.100 0.004 0.000 0.885 159 G HN -0.165 nan 8.290 nan 0.000 0.599 160 N N -0.007 118.628 118.700 -0.108 0.000 2.149 160 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 160 N C 2.556 177.947 175.510 -0.198 0.000 1.019 160 N CA 1.688 54.635 53.050 -0.172 0.000 0.857 160 N CB -0.301 38.072 38.487 -0.190 0.000 0.997 160 N HN 0.815 nan 8.380 nan 0.000 0.426 161 A N 0.749 123.462 122.820 -0.179 0.000 2.131 161 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 161 A C 1.908 179.340 177.584 -0.253 0.000 1.158 161 A CA 0.864 52.765 52.037 -0.227 0.000 0.665 161 A CB -0.360 18.509 19.000 -0.218 0.000 0.795 161 A HN 0.245 nan 8.150 nan 0.000 0.460 162 L N -1.917 119.202 121.223 -0.172 0.000 2.818 162 L HA 0.339 4.679 4.340 -0.000 0.000 0.243 162 L C 1.357 178.156 176.870 -0.118 0.000 1.185 162 L CA 0.477 55.233 54.840 -0.140 0.000 0.988 162 L CB 0.357 42.404 42.059 -0.019 0.000 1.292 162 L HN 0.527 nan 8.230 nan 0.000 0.519 163 G N 0.163 108.872 108.800 -0.152 0.000 2.192 163 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.193 163 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.193 163 G C 0.698 175.522 174.900 -0.126 0.000 0.999 163 G CA 0.242 45.266 45.100 -0.126 0.000 0.659 163 G HN 0.350 nan 8.290 nan 0.000 0.503 164 N N 0.572 119.190 118.700 -0.136 0.000 2.520 164 N HA -0.039 4.701 4.740 -0.000 0.000 0.185 164 N C 2.335 177.741 175.510 -0.174 0.000 1.068 164 N CA 2.230 55.201 53.050 -0.131 0.000 0.911 164 N CB -0.543 37.873 38.487 -0.118 0.000 0.961 164 N HN 0.886 nan 8.380 nan 0.000 0.446 165 C N -1.751 117.375 119.300 -0.291 0.000 2.485 165 C HA 0.255 4.715 4.460 -0.000 0.000 0.278 165 C C 2.345 177.121 174.990 -0.357 0.000 1.356 165 C CA -0.597 58.133 59.018 -0.482 0.000 1.747 165 C CB -1.416 25.743 27.740 -0.969 0.000 2.001 165 C HN 0.335 nan 8.230 nan 0.000 0.501 166 I N 1.514 121.964 120.570 -0.200 0.000 2.597 166 I HA -0.176 3.994 4.170 -0.000 0.000 0.262 166 I C 2.086 178.254 176.117 0.086 0.000 1.194 166 I CA 1.451 62.782 61.300 0.051 0.000 1.437 166 I CB -0.219 37.810 38.000 0.047 0.000 1.096 166 I HN 0.402 nan 8.210 nan 0.000 0.451 167 L N -1.143 120.094 121.223 0.022 0.000 2.298 167 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 167 L C 0.844 177.747 176.870 0.054 0.000 1.084 167 L CA 0.013 54.873 54.840 0.033 0.000 0.816 167 L CB -0.518 41.539 42.059 -0.002 0.000 0.967 167 L HN 0.054 nan 8.230 nan 0.000 0.460 168 D N 1.408 121.840 120.400 0.053 0.000 2.451 168 D HA -0.057 4.583 4.640 -0.000 0.000 0.254 168 D C 0.847 177.228 176.300 0.135 0.000 1.204 168 D CA 0.468 54.517 54.000 0.082 0.000 0.896 168 D CB 1.113 41.958 40.800 0.075 0.000 1.136 168 D HN 0.112 nan 8.370 nan 0.000 0.499 169 K N 2.722 123.170 120.400 0.080 0.000 2.026 169 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 169 K C 1.344 177.980 176.600 0.059 0.000 1.048 169 K CA 0.980 57.304 56.287 0.062 0.000 0.929 169 K CB 0.167 32.689 32.500 0.036 0.000 0.713 169 K HN 0.460 nan 8.250 nan 0.000 0.439 170 D N 0.331 120.769 120.400 0.063 0.000 2.149 170 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 170 D C 1.843 178.186 176.300 0.071 0.000 0.990 170 D CA 1.219 55.251 54.000 0.053 0.000 0.839 170 D CB -0.292 40.539 40.800 0.052 0.000 0.948 170 D HN 0.215 nan 8.370 nan 0.000 0.460 171 Y N 1.808 122.103 120.300 -0.008 0.000 2.145 171 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 171 Y C 2.300 178.196 175.900 -0.006 0.000 1.145 171 Y CA 1.234 59.329 58.100 -0.009 0.000 1.148 171 Y CB -0.620 37.833 38.460 -0.011 0.000 0.981 171 Y HN -0.112 nan 8.280 nan 0.000 0.507 172 L N 0.012 121.166 121.223 -0.113 0.000 1.989 172 L HA -0.291 4.049 4.340 -0.000 0.000 0.211 172 L C 2.713 179.472 176.870 -0.184 0.000 1.071 172 L CA 1.917 56.635 54.840 -0.203 0.000 0.749 172 L CB -0.621 41.422 42.059 -0.027 0.000 0.890 172 L HN 0.183 nan 8.230 nan 0.000 0.431 173 R N -0.451 119.991 120.500 -0.097 0.000 2.103 173 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 173 R C 2.360 178.597 176.300 -0.104 0.000 1.142 173 R CA 1.724 57.778 56.100 -0.076 0.000 0.960 173 R CB -0.526 29.751 30.300 -0.039 0.000 0.858 173 R HN 0.286 nan 8.270 nan 0.000 0.439 174 S N 1.000 116.624 115.700 -0.127 0.000 2.469 174 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 174 S C 1.844 176.339 174.600 -0.174 0.000 0.998 174 S CA 0.794 58.919 58.200 -0.125 0.000 0.957 174 S CB -0.078 63.063 63.200 -0.097 0.000 0.764 174 S HN 0.237 nan 8.310 nan 0.000 0.514 175 L N 1.279 122.344 121.223 -0.263 0.000 2.095 175 L HA -0.029 4.311 4.340 -0.000 0.000 0.204 175 L C 2.132 178.916 176.870 -0.143 0.000 1.080 175 L CA 0.688 55.378 54.840 -0.251 0.000 0.759 175 L CB -0.467 41.379 42.059 -0.355 0.000 0.914 175 L HN 0.265 nan 8.230 nan 0.000 0.439 176 N N 0.795 119.424 118.700 -0.118 0.000 2.120 176 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 176 N C 1.195 176.668 175.510 -0.062 0.000 1.024 176 N CA 1.111 54.115 53.050 -0.077 0.000 0.852 176 N CB -0.219 38.231 38.487 -0.060 0.000 1.003 176 N HN 0.343 nan 8.380 nan 0.000 0.424 177 K N 0.804 121.166 120.400 -0.064 0.000 2.699 177 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 177 K C 0.167 176.739 176.600 -0.046 0.000 1.008 177 K CA 0.299 56.557 56.287 -0.048 0.000 1.100 177 K CB -0.060 32.413 32.500 -0.045 0.000 0.878 177 K HN 0.177 nan 8.250 nan 0.000 0.496 178 L N 0.607 121.798 121.223 -0.053 0.000 2.323 178 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 178 L C -2.375 174.472 176.870 -0.039 0.000 1.012 178 L CA -2.674 52.139 54.840 -0.046 0.000 0.820 178 L CB 1.797 43.824 42.059 -0.054 0.000 1.334 178 L HN -0.206 nan 8.230 nan 0.000 0.427 179 P HA 0.035 nan 4.420 nan 0.000 0.259 179 P C -0.613 176.668 177.300 -0.032 0.000 1.211 179 P CA -0.336 62.747 63.100 -0.028 0.000 0.810 179 P CB 0.073 31.759 31.700 -0.024 0.000 0.815 180 R N 4.306 124.787 120.500 -0.032 0.000 2.808 180 R HA -0.034 4.306 4.340 -0.000 0.000 0.248 180 R C 0.683 176.964 176.300 -0.031 0.000 1.539 180 R CA 0.285 56.365 56.100 -0.034 0.000 1.071 180 R CB -0.705 29.577 30.300 -0.030 0.000 1.172 180 R HN 0.585 nan 8.270 nan 0.000 0.579 181 Q N 0.633 120.412 119.800 -0.034 0.000 2.540 181 Q HA 0.023 4.363 4.340 -0.000 0.000 0.256 181 Q C -0.381 175.599 176.000 -0.032 0.000 1.084 181 Q CA -0.240 55.543 55.803 -0.033 0.000 0.956 181 Q CB 0.550 29.265 28.738 -0.038 0.000 1.303 181 Q HN 0.215 nan 8.270 nan 0.000 0.509 182 L N 1.680 122.885 121.223 -0.029 0.000 2.343 182 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 182 L C -2.228 174.624 176.870 -0.029 0.000 1.056 182 L CA -2.065 52.760 54.840 -0.026 0.000 0.804 182 L CB 0.712 42.759 42.059 -0.020 0.000 1.203 182 L HN 0.650 nan 8.230 nan 0.000 0.440 183 P HA -0.051 nan 4.420 nan 0.000 0.263 183 P C -1.071 176.212 177.300 -0.028 0.000 1.162 183 P CA 0.107 63.191 63.100 -0.027 0.000 0.758 183 P CB 0.060 31.750 31.700 -0.017 0.000 0.773 184 L N 2.305 123.508 121.223 -0.034 0.000 2.380 184 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 184 L C 1.006 177.864 176.870 -0.021 0.000 1.138 184 L CA 0.122 54.943 54.840 -0.032 0.000 0.832 184 L CB -0.362 41.669 42.059 -0.045 0.000 1.124 184 L HN 0.520 nan 8.230 nan 0.000 0.454 185 E N 1.957 122.146 120.200 -0.018 0.000 2.316 185 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 185 E C -1.106 175.487 176.600 -0.011 0.000 1.029 185 E CA -0.526 55.866 56.400 -0.013 0.000 0.871 185 E CB 1.199 30.892 29.700 -0.011 0.000 1.022 185 E HN 0.371 nan 8.360 nan 0.000 0.418 186 V N 4.971 124.881 119.914 -0.008 0.000 2.348 186 V HA 0.030 4.150 4.120 -0.000 0.000 0.270 186 V C -0.078 176.014 176.094 -0.003 0.000 1.037 186 V CA -0.530 61.768 62.300 -0.005 0.000 0.872 186 V CB 1.032 32.853 31.823 -0.003 0.000 1.002 186 V HN 0.700 nan 8.190 nan 0.000 0.464 187 D N 4.977 125.375 120.400 -0.002 0.000 2.359 187 D HA 0.171 4.811 4.640 -0.000 0.000 0.250 187 D C 0.696 176.996 176.300 0.000 0.000 1.264 187 D CA -0.011 53.989 54.000 -0.001 0.000 0.911 187 D CB 0.562 41.361 40.800 -0.001 0.000 1.056 187 D HN 0.504 nan 8.370 nan 0.000 0.499 188 L N 3.448 124.671 121.223 -0.000 0.000 2.737 188 L HA 0.096 4.436 4.340 -0.000 0.000 0.236 188 L C 2.016 178.886 176.870 0.001 0.000 1.219 188 L CA 0.012 54.853 54.840 0.000 0.000 1.021 188 L CB -0.726 41.332 42.059 -0.001 0.000 1.291 188 L HN 0.484 nan 8.230 nan 0.000 0.470 189 T N -2.926 111.628 114.554 0.001 0.000 2.770 189 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 189 T C 1.489 176.190 174.700 0.001 0.000 1.039 189 T CA 0.761 62.861 62.100 0.001 0.000 1.142 189 T CB -0.112 68.757 68.868 0.000 0.000 0.868 189 T HN 0.253 nan 8.240 nan 0.000 0.435 190 K N 1.967 122.368 120.400 0.003 0.000 2.596 190 K HA 0.564 4.884 4.320 -0.000 0.000 0.211 190 K C 0.389 176.992 176.600 0.004 0.000 1.046 190 K CA -0.377 55.913 56.287 0.004 0.000 1.202 190 K CB 0.152 32.655 32.500 0.005 0.000 0.925 190 K HN 0.481 nan 8.250 nan 0.000 0.486 191 A N 1.894 124.716 122.820 0.003 0.000 2.407 191 A HA 0.056 4.376 4.320 -0.000 0.000 0.248 191 A C 0.047 177.633 177.584 0.002 0.000 1.082 191 A CA -0.242 51.797 52.037 0.004 0.000 0.785 191 A CB 0.236 19.237 19.000 0.002 0.000 1.020 191 A HN 0.297 nan 8.150 nan 0.000 0.489 192 K N 1.350 121.751 120.400 0.002 0.000 2.416 192 K HA 0.113 4.433 4.320 -0.000 0.000 0.283 192 K C 0.456 177.055 176.600 -0.001 0.000 1.037 192 K CA 0.128 56.416 56.287 0.000 0.000 0.995 192 K CB 0.250 32.749 32.500 -0.000 0.000 0.938 192 K HN 0.748 nan 8.250 nan 0.000 0.475 193 R N 2.266 122.765 120.500 -0.002 0.000 2.446 193 R HA 0.020 4.360 4.340 -0.000 0.000 0.254 193 R C -0.325 175.973 176.300 -0.004 0.000 0.918 193 R CA 0.018 56.117 56.100 -0.003 0.000 1.069 193 R CB 0.709 31.007 30.300 -0.002 0.000 1.194 193 R HN 0.676 nan 8.270 nan 0.000 0.534 194 Q N -1.385 118.412 119.800 -0.004 0.000 2.511 194 Q HA 0.282 4.622 4.340 -0.000 0.000 0.289 194 Q C -0.590 175.406 176.000 -0.007 0.000 1.021 194 Q CA -0.811 54.989 55.803 -0.006 0.000 0.785 194 Q CB 0.639 29.374 28.738 -0.006 0.000 1.472 194 Q HN -0.314 nan 8.270 nan 0.000 0.411 195 D N 0.050 120.446 120.400 -0.008 0.000 2.077 195 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 195 D C 0.654 176.948 176.300 -0.010 0.000 0.989 195 D CA 0.838 54.833 54.000 -0.009 0.000 0.831 195 D CB -0.114 40.681 40.800 -0.009 0.000 0.979 195 D HN 0.424 nan 8.370 nan 0.000 0.449 196 L N 1.465 122.682 121.223 -0.010 0.000 2.581 196 L HA -0.120 4.220 4.340 -0.000 0.000 0.299 196 L C 0.086 176.951 176.870 -0.010 0.000 1.261 196 L CA 0.691 55.525 54.840 -0.010 0.000 0.866 196 L CB 0.234 42.287 42.059 -0.011 0.000 1.113 196 L HN -0.009 nan 8.230 nan 0.000 0.514 197 E N 5.637 125.832 120.200 -0.009 0.000 2.914 197 E HA 0.225 4.575 4.350 -0.000 0.000 0.246 197 E C -2.033 174.566 176.600 -0.003 0.000 1.146 197 E CA -1.390 55.006 56.400 -0.008 0.000 0.803 197 E CB 1.134 30.826 29.700 -0.013 0.000 1.409 197 E HN 0.467 nan 8.360 nan 0.000 0.392 198 P HA -0.215 nan 4.420 nan 0.000 0.216 198 P C 1.712 179.018 177.300 0.010 0.000 1.157 198 P CA 1.342 64.443 63.100 0.001 0.000 0.880 198 P CB 0.404 32.103 31.700 -0.001 0.000 0.791 199 S N -1.077 114.629 115.700 0.011 0.000 2.359 199 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 199 S C 1.881 176.495 174.600 0.023 0.000 1.039 199 S CA 1.838 60.049 58.200 0.018 0.000 1.042 199 S CB -1.132 62.077 63.200 0.016 0.000 0.915 199 S HN -0.148 nan 8.310 nan 0.000 0.439 200 V N 1.694 121.617 119.914 0.016 0.000 2.244 200 V HA -0.103 4.017 4.120 -0.000 0.000 0.244 200 V C 2.616 178.729 176.094 0.032 0.000 1.042 200 V CA 2.241 64.551 62.300 0.017 0.000 1.006 200 V CB -1.117 30.704 31.823 -0.004 0.000 0.641 200 V HN 0.544 nan 8.190 nan 0.000 0.446 201 E N 0.562 120.777 120.200 0.025 0.000 2.169 201 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 201 E C 2.110 178.752 176.600 0.071 0.000 1.016 201 E CA 2.210 58.632 56.400 0.037 0.000 0.817 201 E CB -0.281 29.426 29.700 0.012 0.000 0.736 201 E HN 0.705 nan 8.360 nan 0.000 0.462 202 E N -0.815 119.423 120.200 0.063 0.000 2.028 202 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 202 E C 2.028 178.697 176.600 0.115 0.000 0.984 202 E CA 0.981 57.437 56.400 0.093 0.000 0.800 202 E CB -0.338 29.399 29.700 0.061 0.000 0.758 202 E HN 0.321 nan 8.360 nan 0.000 0.448 203 A N 1.697 124.563 122.820 0.077 0.000 1.948 203 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 203 A C 2.216 179.839 177.584 0.065 0.000 1.177 203 A CA 1.831 53.907 52.037 0.065 0.000 0.636 203 A CB -0.666 18.366 19.000 0.055 0.000 0.815 203 A HN 0.274 nan 8.150 nan 0.000 0.449 204 R N -2.109 118.437 120.500 0.077 0.000 2.062 204 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 204 R C 2.112 178.462 176.300 0.083 0.000 1.136 204 R CA 1.879 58.022 56.100 0.072 0.000 0.948 204 R CB -0.595 29.749 30.300 0.074 0.000 0.845 204 R HN 0.542 nan 8.270 nan 0.000 0.430 205 Y N 2.082 122.388 120.300 0.010 0.000 2.193 205 Y HA -0.202 4.348 4.550 0.000 0.000 0.285 205 Y C 1.470 177.375 175.900 0.010 0.000 1.166 205 Y CA 1.962 60.067 58.100 0.008 0.000 1.181 205 Y CB -0.257 38.207 38.460 0.006 0.000 0.976 205 Y HN 0.210 nan 8.280 nan 0.000 0.520 206 N N -0.822 117.840 118.700 -0.062 0.000 2.521 206 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 206 N C 1.550 176.995 175.510 -0.109 0.000 1.146 206 N CA 0.993 53.969 53.050 -0.123 0.000 0.893 206 N CB -0.032 38.452 38.487 -0.005 0.000 0.975 206 N HN 0.254 nan 8.380 nan 0.000 0.451 207 S N -0.372 115.280 115.700 -0.081 0.000 2.575 207 S HA 0.143 4.613 4.470 -0.000 0.000 0.215 207 S C 0.698 175.253 174.600 -0.074 0.000 0.966 207 S CA -0.449 57.721 58.200 -0.050 0.000 0.911 207 S CB -0.029 63.167 63.200 -0.007 0.000 0.780 207 S HN 0.207 nan 8.310 nan 0.000 0.514 208 C N 0.000 119.214 119.300 -0.143 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.938 59.018 -0.134 0.000 1.963 208 C CB 0.000 27.652 27.740 -0.147 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568