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 2j9t_1_A DATA FIRST_RESID 35 DATA SEQUENCE MTDDDLRAAG VDRRVPEQKL GAAIDEFASL RLPDRIDGRF VDGRRANLTV DATA SEQUENCE FDDARVAVRG HARAQRNLLE RLETELLXXX XXXXXXXXXX XXDPILQGLV DATA SEQUENCE DVIGQGKSDI DAYATIVEGL TKYFQSVADV MSKLQDYISA KDDKNMKIDG DATA SEQUENCE GKIKALIQQV IDHLPTMQLP KGADIARWRK ELGDAVSISD SGVVTINPDK DATA SEQUENCE LIKMRDSLPP DGTVWDTARY QAWNTAFSGQ KDNIQNDVQT LVEKYSHQNS DATA SEQUENCE NFDNLVKVLS GAISTLT 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.288 176.300 -0.021 0.000 1.140 35 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 35 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 36 T N -2.417 112.130 114.554 -0.012 0.000 2.897 36 T HA 0.354 4.705 4.350 0.000 0.000 0.278 36 T C 0.609 175.309 174.700 -0.001 0.000 0.981 36 T CA -0.429 61.667 62.100 -0.007 0.000 0.973 36 T CB 1.162 70.028 68.868 -0.004 0.000 1.092 36 T HN 0.609 nan 8.240 nan 0.000 0.543 37 D N 0.246 120.648 120.400 0.002 0.000 2.144 37 D HA -0.071 4.569 4.640 0.000 0.000 0.199 37 D C 1.450 177.761 176.300 0.018 0.000 0.984 37 D CA 1.381 55.387 54.000 0.011 0.000 0.834 37 D CB -0.193 40.612 40.800 0.009 0.000 0.955 37 D HN 0.675 nan 8.370 nan 0.000 0.465 38 D N -0.057 120.351 120.400 0.013 0.000 2.234 38 D HA -0.081 4.559 4.640 0.000 0.000 0.205 38 D C 1.425 177.735 176.300 0.017 0.000 0.962 38 D CA 0.564 54.573 54.000 0.015 0.000 0.855 38 D CB 0.093 40.899 40.800 0.011 0.000 0.951 38 D HN 0.084 nan 8.370 nan 0.000 0.500 39 D N -0.197 120.210 120.400 0.012 0.000 2.097 39 D HA -0.113 4.527 4.640 0.000 0.000 0.195 39 D C 1.783 178.096 176.300 0.021 0.000 0.989 39 D CA 0.443 54.450 54.000 0.011 0.000 0.827 39 D CB -0.054 40.748 40.800 0.003 0.000 0.966 39 D HN 0.024 nan 8.370 nan 0.000 0.456 40 L N 0.667 121.907 121.223 0.028 0.000 2.012 40 L HA -0.117 4.224 4.340 0.000 0.000 0.210 40 L C 2.242 179.148 176.870 0.060 0.000 1.073 40 L CA 1.636 56.507 54.840 0.052 0.000 0.748 40 L CB -0.677 41.421 42.059 0.065 0.000 0.891 40 L HN -0.023 nan 8.230 nan 0.000 0.431 41 R N -1.323 119.207 120.500 0.050 0.000 2.081 41 R HA -0.116 4.224 4.340 0.000 0.000 0.235 41 R C 2.195 178.519 176.300 0.039 0.000 1.131 41 R CA 1.316 57.445 56.100 0.049 0.000 0.960 41 R CB -0.422 29.901 30.300 0.039 0.000 0.856 41 R HN 0.422 nan 8.270 nan 0.000 0.436 42 A N 0.718 123.556 122.820 0.030 0.000 1.972 42 A HA -0.100 4.220 4.320 0.000 0.000 0.219 42 A C 2.127 179.726 177.584 0.026 0.000 1.169 42 A CA 1.666 53.718 52.037 0.024 0.000 0.635 42 A CB -0.485 18.526 19.000 0.018 0.000 0.810 42 A HN 0.414 nan 8.150 nan 0.000 0.446 43 A N -1.986 120.853 122.820 0.032 0.000 2.235 43 A HA 0.398 4.718 4.320 0.000 0.000 0.208 43 A C 1.802 179.408 177.584 0.036 0.000 1.172 43 A CA 1.253 53.310 52.037 0.034 0.000 0.786 43 A CB -0.881 18.143 19.000 0.040 0.000 0.804 43 A HN 1.857 nan 8.150 nan 0.000 0.479 44 G N -2.206 106.617 108.800 0.039 0.000 2.176 44 G HA2 -0.193 3.768 3.960 0.000 0.000 0.232 44 G HA3 -0.193 3.768 3.960 0.000 0.000 0.232 44 G C 0.127 175.057 174.900 0.050 0.000 0.986 44 G CA 0.065 45.188 45.100 0.038 0.000 0.643 44 G HN 0.803 nan 8.290 nan 0.000 0.522 45 V N 1.800 121.753 119.914 0.065 0.000 2.304 45 V HA 0.547 4.667 4.120 0.000 0.000 0.269 45 V C -0.486 175.705 176.094 0.162 0.000 1.036 45 V CA -0.294 62.059 62.300 0.089 0.000 0.840 45 V CB 1.489 33.366 31.823 0.089 0.000 1.036 45 V HN 0.313 nan 8.190 nan 0.000 0.466 46 D N 4.263 124.789 120.400 0.210 0.000 2.440 46 D HA 0.242 4.883 4.640 0.000 0.000 0.252 46 D C 1.301 177.643 176.300 0.070 0.000 1.180 46 D CA -0.638 53.443 54.000 0.135 0.000 0.894 46 D CB 1.268 42.111 40.800 0.071 0.000 1.111 46 D HN 0.527 nan 8.370 nan 0.000 0.544 47 R N 3.148 123.665 120.500 0.028 0.000 2.189 47 R HA -0.054 4.286 4.340 0.000 0.000 0.223 47 R C 0.953 177.130 176.300 -0.206 0.000 1.092 47 R CA 0.681 56.620 56.100 -0.268 0.000 0.989 47 R CB 0.016 30.242 30.300 -0.123 0.000 0.876 47 R HN 0.181 nan 8.270 nan 0.000 0.457 48 R N 0.891 121.338 120.500 -0.087 0.000 2.120 48 R HA -0.040 4.300 4.340 0.000 0.000 0.234 48 R C 2.287 178.552 176.300 -0.057 0.000 1.123 48 R CA 1.351 57.417 56.100 -0.056 0.000 0.975 48 R CB -0.473 29.812 30.300 -0.024 0.000 0.866 48 R HN 0.019 nan 8.270 nan 0.000 0.446 49 V N 1.939 121.814 119.914 -0.065 0.000 2.216 49 V HA -0.193 3.928 4.120 0.000 0.000 0.243 49 V C -0.790 175.275 176.094 -0.048 0.000 1.044 49 V CA 2.072 64.346 62.300 -0.043 0.000 0.995 49 V CB -1.152 30.661 31.823 -0.016 0.000 0.633 49 V HN 0.271 nan 8.190 nan 0.000 0.446 50 P HA -0.185 nan 4.420 nan 0.000 0.216 50 P C 1.464 178.768 177.300 0.007 0.000 1.150 50 P CA 1.625 64.706 63.100 -0.032 0.000 0.837 50 P CB 0.037 31.716 31.700 -0.035 0.000 0.786 51 E N -0.249 119.947 120.200 -0.006 0.000 2.077 51 E HA -0.201 4.149 4.350 0.000 0.000 0.193 51 E C 2.414 179.017 176.600 0.005 0.000 0.989 51 E CA 0.870 57.285 56.400 0.025 0.000 0.800 51 E CB -0.369 29.327 29.700 -0.007 0.000 0.746 51 E HN 0.268 nan 8.360 nan 0.000 0.452 52 Q N 1.268 121.061 119.800 -0.012 0.000 2.079 52 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 52 Q C 1.807 177.797 176.000 -0.016 0.000 0.974 52 Q CA 1.474 57.270 55.803 -0.012 0.000 0.840 52 Q CB 0.037 28.767 28.738 -0.014 0.000 0.898 52 Q HN 0.002 nan 8.270 nan 0.000 0.430 53 K N 0.383 120.771 120.400 -0.020 0.000 2.057 53 K HA -0.044 4.276 4.320 0.000 0.000 0.207 53 K C 2.210 178.785 176.600 -0.041 0.000 1.049 53 K CA 1.078 57.346 56.287 -0.031 0.000 0.931 53 K CB -0.204 32.282 32.500 -0.024 0.000 0.714 53 K HN 0.203 nan 8.250 nan 0.000 0.440 54 L N -0.737 120.470 121.223 -0.026 0.000 2.083 54 L HA -0.121 4.220 4.340 0.000 0.000 0.209 54 L C 2.329 179.192 176.870 -0.012 0.000 1.083 54 L CA 1.397 56.221 54.840 -0.025 0.000 0.752 54 L CB -0.653 41.390 42.059 -0.027 0.000 0.899 54 L HN 0.393 nan 8.230 nan 0.000 0.433 55 G N -0.641 108.156 108.800 -0.006 0.000 2.408 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 55 G C 1.756 176.653 174.900 -0.005 0.000 1.150 55 G CA 0.717 45.820 45.100 0.005 0.000 0.776 55 G HN 0.460 nan 8.290 nan 0.000 0.542 56 A N 1.052 123.852 122.820 -0.035 0.000 1.930 56 A HA 0.324 4.644 4.320 0.000 0.000 0.217 56 A C 2.751 180.260 177.584 -0.125 0.000 1.175 56 A CA 2.081 54.081 52.037 -0.061 0.000 0.627 56 A CB -0.592 18.367 19.000 -0.067 0.000 0.815 56 A HN 0.702 nan 8.150 nan 0.000 0.443 57 A N -0.238 122.473 122.820 -0.182 0.000 1.929 57 A HA 0.030 4.351 4.320 0.000 0.000 0.216 57 A C 2.070 179.585 177.584 -0.115 0.000 1.176 57 A CA 1.274 53.054 52.037 -0.428 0.000 0.628 57 A CB -0.485 18.253 19.000 -0.438 0.000 0.816 57 A HN 0.478 nan 8.150 nan 0.000 0.444 58 I N -0.217 120.432 120.570 0.131 0.000 2.315 58 I HA -0.200 3.970 4.170 0.000 0.000 0.248 58 I C 1.664 177.917 176.117 0.226 0.000 1.117 58 I CA 1.303 62.797 61.300 0.323 0.000 1.404 58 I CB -0.342 37.772 38.000 0.191 0.000 1.071 58 I HN 0.218 nan 8.210 nan 0.000 0.419 59 D N 0.454 120.913 120.400 0.097 0.000 2.144 59 D HA -0.197 4.443 4.640 0.000 0.000 0.200 59 D C 2.021 178.355 176.300 0.056 0.000 0.978 59 D CA 0.995 55.037 54.000 0.070 0.000 0.833 59 D CB -0.097 40.718 40.800 0.026 0.000 0.961 59 D HN 0.220 nan 8.370 nan 0.000 0.470 60 E N -0.178 120.026 120.200 0.007 0.000 2.077 60 E HA -0.141 4.209 4.350 0.000 0.000 0.193 60 E C 1.815 178.465 176.600 0.085 0.000 0.989 60 E CA 0.656 57.056 56.400 0.001 0.000 0.800 60 E CB -0.437 29.193 29.700 -0.118 0.000 0.746 60 E HN 0.270 nan 8.360 nan 0.000 0.452 61 F N 0.463 120.403 119.950 -0.017 0.000 2.102 61 F HA -0.096 4.431 4.527 0.000 0.000 0.298 61 F C 2.103 177.891 175.800 -0.020 0.000 1.105 61 F CA 1.696 59.661 58.000 -0.057 0.000 1.239 61 F CB -0.551 38.266 39.000 -0.305 0.000 0.991 61 F HN 0.123 nan 8.300 nan 0.000 0.474 62 A N -0.824 122.135 122.820 0.232 0.000 1.972 62 A HA -0.168 4.152 4.320 0.000 0.000 0.219 62 A C 2.271 179.859 177.584 0.007 0.000 1.169 62 A CA 1.962 54.080 52.037 0.135 0.000 0.635 62 A CB -1.138 17.956 19.000 0.157 0.000 0.810 62 A HN 0.415 nan 8.150 nan 0.000 0.446 63 S N -0.331 115.366 115.700 -0.004 0.000 2.453 63 S HA 0.118 4.588 4.470 0.000 0.000 0.231 63 S C 0.737 175.300 174.600 -0.062 0.000 1.005 63 S CA -0.064 58.123 58.200 -0.023 0.000 0.949 63 S CB -0.362 62.834 63.200 -0.007 0.000 0.774 63 S HN 0.457 nan 8.310 nan 0.000 0.510 64 L N 2.496 123.642 121.223 -0.128 0.000 2.559 64 L HA 0.127 4.468 4.340 0.000 0.000 0.282 64 L C 0.552 177.350 176.870 -0.120 0.000 1.232 64 L CA 0.674 55.417 54.840 -0.161 0.000 0.885 64 L CB 0.047 41.909 42.059 -0.329 0.000 1.131 64 L HN 0.314 nan 8.230 nan 0.000 0.498 65 R N 3.840 124.298 120.500 -0.070 0.000 2.535 65 R HA 0.456 4.796 4.340 0.000 0.000 0.274 65 R C -1.513 174.786 176.300 -0.001 0.000 1.090 65 R CA -0.810 55.267 56.100 -0.038 0.000 0.930 65 R CB 1.285 31.567 30.300 -0.030 0.000 1.223 65 R HN 0.529 nan 8.270 nan 0.000 0.441 66 L N 4.249 125.491 121.223 0.032 0.000 2.464 66 L HA 0.381 4.722 4.340 0.000 0.000 0.264 66 L C -1.804 175.127 176.870 0.101 0.000 1.199 66 L CA -2.013 52.889 54.840 0.104 0.000 0.818 66 L CB 0.605 42.754 42.059 0.149 0.000 1.102 66 L HN 0.512 nan 8.230 nan 0.000 0.473 67 P HA 0.092 nan 4.420 nan 0.000 0.267 67 P C -1.187 176.132 177.300 0.032 0.000 1.200 67 P CA 0.165 63.226 63.100 -0.065 0.000 0.772 67 P CB 0.671 32.353 31.700 -0.030 0.000 0.855 68 D N 0.510 120.792 120.400 -0.197 0.000 2.677 68 D HA 0.391 5.031 4.640 0.000 0.000 0.298 68 D C -1.051 175.154 176.300 -0.158 0.000 1.250 68 D CA -0.562 53.428 54.000 -0.016 0.000 0.888 68 D CB 1.587 42.425 40.800 0.065 0.000 1.397 68 D HN 0.083 nan 8.370 nan 0.000 0.461 69 R N 1.031 121.520 120.500 -0.019 0.000 2.439 69 R HA 0.558 4.899 4.340 0.000 0.000 0.310 69 R C -0.938 175.371 176.300 0.015 0.000 0.955 69 R CA -0.783 55.312 56.100 -0.007 0.000 0.853 69 R CB 1.434 31.758 30.300 0.039 0.000 1.171 69 R HN 0.298 nan 8.270 nan 0.000 0.449 70 I N 3.042 123.614 120.570 0.004 0.000 2.437 70 I HA 0.138 4.308 4.170 0.000 0.000 0.279 70 I C -0.299 175.829 176.117 0.018 0.000 1.028 70 I CA -0.018 61.289 61.300 0.011 0.000 1.142 70 I CB 1.247 39.246 38.000 -0.001 0.000 1.266 70 I HN 0.571 nan 8.210 nan 0.000 0.461 71 D N 5.337 125.751 120.400 0.024 0.000 2.809 71 D HA -0.147 4.493 4.640 0.000 0.000 0.234 71 D C 1.269 177.587 176.300 0.029 0.000 1.111 71 D CA 1.536 55.550 54.000 0.024 0.000 0.726 71 D CB -0.923 39.888 40.800 0.019 0.000 1.089 71 D HN 1.058 nan 8.370 nan 0.000 0.436 72 G N -0.193 108.628 108.800 0.036 0.000 2.220 72 G HA2 -0.407 3.553 3.960 0.000 0.000 0.269 72 G HA3 -0.407 3.553 3.960 0.000 0.000 0.269 72 G C 0.317 175.251 174.900 0.056 0.000 0.977 72 G CA 0.699 45.824 45.100 0.042 0.000 0.634 72 G HN 0.589 nan 8.290 nan 0.000 0.539 73 R N -0.065 120.467 120.500 0.054 0.000 2.202 73 R HA 0.517 4.857 4.340 0.000 0.000 0.334 73 R C 0.094 176.453 176.300 0.098 0.000 1.036 73 R CA -0.868 55.277 56.100 0.074 0.000 0.878 73 R CB 0.723 31.053 30.300 0.050 0.000 1.067 73 R HN 0.220 nan 8.270 nan 0.000 0.457 74 F N 4.056 123.996 119.950 -0.016 0.000 2.571 74 F HA 0.054 4.581 4.527 0.000 0.000 0.384 74 F C -0.310 175.484 175.800 -0.010 0.000 1.058 74 F CA -0.184 57.801 58.000 -0.025 0.000 1.200 74 F CB 0.587 39.562 39.000 -0.043 0.000 1.077 74 F HN 0.172 nan 8.300 nan 0.000 0.558 75 V N 6.404 126.002 119.914 -0.527 0.000 2.334 75 V HA 0.151 4.271 4.120 0.000 0.000 0.281 75 V C 0.056 175.791 176.094 -0.599 0.000 1.016 75 V CA -1.085 60.988 62.300 -0.378 0.000 0.832 75 V CB 0.815 32.527 31.823 -0.184 0.000 0.999 75 V HN 0.671 nan 8.190 nan 0.000 0.439 76 D N 3.263 123.449 120.400 -0.357 0.000 2.429 76 D HA 0.198 4.838 4.640 0.000 0.000 0.233 76 D C 0.678 176.892 176.300 -0.144 0.000 1.202 76 D CA 1.136 55.026 54.000 -0.183 0.000 0.879 76 D CB 1.481 42.311 40.800 0.049 0.000 1.212 76 D HN 0.688 nan 8.370 nan 0.000 0.465 77 G N 1.227 109.988 108.800 -0.064 0.000 2.557 77 G HA2 0.412 4.372 3.960 0.000 0.000 0.302 77 G HA3 0.412 4.372 3.960 0.000 0.000 0.302 77 G C -0.504 174.390 174.900 -0.010 0.000 1.311 77 G CA -0.508 44.574 45.100 -0.031 0.000 1.030 77 G HN 0.432 nan 8.290 nan 0.000 0.509 78 R N 0.431 120.924 120.500 -0.012 0.000 2.343 78 R HA 0.285 4.625 4.340 0.000 0.000 0.320 78 R C 0.023 176.314 176.300 -0.014 0.000 0.956 78 R CA -0.542 55.550 56.100 -0.012 0.000 0.836 78 R CB 0.887 31.175 30.300 -0.020 0.000 1.151 78 R HN 0.539 nan 8.270 nan 0.000 0.450 79 R N 1.533 122.032 120.500 -0.002 0.000 2.574 79 R HA 0.501 4.841 4.340 0.000 0.000 0.266 79 R C -0.228 176.071 176.300 -0.001 0.000 1.157 79 R CA -0.557 55.542 56.100 -0.002 0.000 1.187 79 R CB 0.740 31.047 30.300 0.012 0.000 1.179 79 R HN 0.555 nan 8.270 nan 0.000 0.600 80 A N 0.879 123.704 122.820 0.008 0.000 2.356 80 A HA 0.273 4.593 4.320 0.000 0.000 0.323 80 A C -0.492 177.143 177.584 0.085 0.000 1.119 80 A CA -0.742 51.326 52.037 0.051 0.000 0.790 80 A CB 1.138 20.182 19.000 0.073 0.000 1.273 80 A HN 0.616 nan 8.150 nan 0.000 0.452 81 N N 2.057 120.827 118.700 0.116 0.000 2.415 81 N HA 0.203 4.943 4.740 0.000 0.000 0.246 81 N C 0.599 176.241 175.510 0.220 0.000 1.078 81 N CA -0.280 52.838 53.050 0.113 0.000 0.942 81 N CB 0.261 38.789 38.487 0.068 0.000 1.140 81 N HN 0.592 nan 8.380 nan 0.000 0.501 82 L N 1.949 123.288 121.223 0.194 0.000 2.275 82 L HA -0.110 4.230 4.340 0.000 0.000 0.215 82 L C 2.211 179.262 176.870 0.302 0.000 1.119 82 L CA 1.204 56.203 54.840 0.265 0.000 0.790 82 L CB -0.723 41.385 42.059 0.081 0.000 0.919 82 L HN 0.605 nan 8.230 nan 0.000 0.443 83 T N -3.147 111.510 114.554 0.173 0.000 2.881 83 T HA -0.111 4.239 4.350 0.000 0.000 0.270 83 T C 1.792 176.555 174.700 0.104 0.000 1.068 83 T CA 0.951 63.123 62.100 0.121 0.000 1.131 83 T CB -0.555 68.354 68.868 0.069 0.000 0.871 83 T HN 0.107 nan 8.240 nan 0.000 0.479 84 V N 0.530 120.488 119.914 0.073 0.000 2.490 84 V HA -0.062 4.058 4.120 0.000 0.000 0.250 84 V C 2.250 178.243 176.094 -0.168 0.000 1.061 84 V CA 1.623 63.864 62.300 -0.099 0.000 1.064 84 V CB -0.941 30.740 31.823 -0.236 0.000 0.670 84 V HN 0.511 nan 8.190 nan 0.000 0.461 85 F N -0.184 119.790 119.950 0.041 0.000 2.234 85 F HA -0.039 4.488 4.527 0.000 0.000 0.296 85 F C 2.286 178.113 175.800 0.044 0.000 1.089 85 F CA 1.071 59.105 58.000 0.056 0.000 1.343 85 F CB -0.432 38.603 39.000 0.059 0.000 1.040 85 F HN 0.151 nan 8.300 nan 0.000 0.498 86 D N 0.488 121.015 120.400 0.212 0.000 2.144 86 D HA -0.156 4.485 4.640 0.000 0.000 0.199 86 D C 1.654 177.999 176.300 0.075 0.000 0.984 86 D CA 1.367 55.440 54.000 0.123 0.000 0.834 86 D CB -0.383 40.476 40.800 0.098 0.000 0.955 86 D HN 0.237 nan 8.370 nan 0.000 0.465 87 D N 0.592 121.024 120.400 0.053 0.000 2.144 87 D HA -0.077 4.563 4.640 0.000 0.000 0.200 87 D C 2.043 178.352 176.300 0.016 0.000 0.978 87 D CA 1.038 55.053 54.000 0.024 0.000 0.833 87 D CB -0.262 40.541 40.800 0.005 0.000 0.961 87 D HN 0.119 nan 8.370 nan 0.000 0.470 88 A N 1.169 123.995 122.820 0.011 0.000 1.877 88 A HA -0.216 4.105 4.320 0.000 0.000 0.216 88 A C 2.192 179.781 177.584 0.008 0.000 1.186 88 A CA 1.861 53.898 52.037 -0.000 0.000 0.620 88 A CB -0.575 18.424 19.000 -0.003 0.000 0.822 88 A HN 0.206 nan 8.150 nan 0.000 0.443 89 R N 0.203 120.725 120.500 0.037 0.000 2.096 89 R HA -0.106 4.234 4.340 0.000 0.000 0.235 89 R C 2.018 178.332 176.300 0.024 0.000 1.127 89 R CA 2.020 58.137 56.100 0.029 0.000 0.968 89 R CB -0.612 29.721 30.300 0.055 0.000 0.861 89 R HN 0.519 nan 8.270 nan 0.000 0.440 90 V N -1.239 118.693 119.914 0.031 0.000 2.548 90 V HA 0.042 4.163 4.120 0.000 0.000 0.249 90 V C 2.239 178.354 176.094 0.034 0.000 1.055 90 V CA 1.554 63.872 62.300 0.030 0.000 1.065 90 V CB -0.698 31.143 31.823 0.030 0.000 0.681 90 V HN 0.367 nan 8.190 nan 0.000 0.462 91 A N 0.303 123.141 122.820 0.030 0.000 1.930 91 A HA -0.027 4.293 4.320 0.000 0.000 0.217 91 A C 2.360 179.985 177.584 0.068 0.000 1.175 91 A CA 1.982 54.042 52.037 0.040 0.000 0.627 91 A CB -0.802 18.209 19.000 0.018 0.000 0.815 91 A HN 0.477 nan 8.150 nan 0.000 0.443 92 V N 0.170 120.108 119.914 0.041 0.000 2.358 92 V HA -0.259 3.862 4.120 0.000 0.000 0.246 92 V C 2.639 178.791 176.094 0.096 0.000 1.047 92 V CA 2.229 64.564 62.300 0.059 0.000 1.035 92 V CB -0.804 30.970 31.823 -0.082 0.000 0.658 92 V HN 0.540 nan 8.190 nan 0.000 0.452 93 R N 0.133 120.666 120.500 0.055 0.000 2.092 93 R HA -0.040 4.301 4.340 0.000 0.000 0.231 93 R C 2.497 178.828 176.300 0.052 0.000 1.119 93 R CA 1.311 57.439 56.100 0.046 0.000 0.970 93 R CB -0.817 29.500 30.300 0.028 0.000 0.864 93 R HN 0.568 nan 8.270 nan 0.000 0.440 94 G N 0.455 109.292 108.800 0.063 0.000 2.433 94 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 94 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 94 G C 1.185 176.130 174.900 0.074 0.000 1.186 94 G CA 1.239 46.375 45.100 0.060 0.000 0.779 94 G HN 0.341 nan 8.290 nan 0.000 0.543 95 H N 1.231 120.303 119.070 0.003 0.000 2.353 95 H HA 0.016 4.572 4.556 0.001 0.000 0.298 95 H C 2.718 178.003 175.328 -0.072 0.000 1.103 95 H CA 1.999 58.033 56.048 -0.023 0.000 1.293 95 H CB -0.352 29.420 29.762 0.016 0.000 1.372 95 H HN 0.303 nan 8.280 nan 0.000 0.501 96 A N 0.566 123.379 122.820 -0.010 0.000 1.908 96 A HA -0.211 4.110 4.320 0.000 0.000 0.218 96 A C 2.462 179.969 177.584 -0.128 0.000 1.181 96 A CA 1.854 53.835 52.037 -0.092 0.000 0.627 96 A CB -0.537 18.471 19.000 0.013 0.000 0.818 96 A HN 0.477 nan 8.150 nan 0.000 0.445 97 R N -0.747 119.712 120.500 -0.067 0.000 2.096 97 R HA -0.056 4.285 4.340 0.000 0.000 0.235 97 R C 2.466 178.719 176.300 -0.078 0.000 1.127 97 R CA 1.192 57.261 56.100 -0.052 0.000 0.968 97 R CB -0.410 29.879 30.300 -0.018 0.000 0.861 97 R HN 0.529 nan 8.270 nan 0.000 0.440 98 A N 0.807 123.558 122.820 -0.114 0.000 1.898 98 A HA -0.213 4.107 4.320 0.000 0.000 0.216 98 A C 2.001 179.483 177.584 -0.170 0.000 1.181 98 A CA 1.209 53.175 52.037 -0.118 0.000 0.620 98 A CB -0.342 18.589 19.000 -0.116 0.000 0.819 98 A HN 0.332 nan 8.150 nan 0.000 0.442 99 Q N -0.718 118.859 119.800 -0.371 0.000 2.050 99 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 99 Q C 2.382 178.324 176.000 -0.097 0.000 0.980 99 Q CA 1.492 56.991 55.803 -0.507 0.000 0.840 99 Q CB -0.206 27.844 28.738 -1.146 0.000 0.898 99 Q HN 0.588 nan 8.270 nan 0.000 0.424 100 R N 0.448 120.892 120.500 -0.093 0.000 2.105 100 R HA -0.120 4.220 4.340 0.000 0.000 0.239 100 R C 1.970 178.289 176.300 0.031 0.000 1.135 100 R CA 1.185 57.288 56.100 0.004 0.000 0.967 100 R CB -0.188 30.106 30.300 -0.010 0.000 0.861 100 R HN 0.273 nan 8.270 nan 0.000 0.442 101 N N 0.888 119.594 118.700 0.011 0.000 2.058 101 N HA -0.159 4.581 4.740 0.000 0.000 0.191 101 N C 1.763 177.301 175.510 0.047 0.000 1.037 101 N CA 0.964 54.027 53.050 0.022 0.000 0.848 101 N CB -0.328 38.164 38.487 0.009 0.000 1.021 101 N HN 0.164 nan 8.380 nan 0.000 0.422 102 L N 0.735 122.004 121.223 0.077 0.000 1.994 102 L HA -0.131 4.210 4.340 0.000 0.000 0.208 102 L C 2.262 179.192 176.870 0.099 0.000 1.071 102 L CA 1.093 55.995 54.840 0.104 0.000 0.745 102 L CB -0.449 41.720 42.059 0.184 0.000 0.892 102 L HN 0.238 nan 8.230 nan 0.000 0.431 103 L N -0.203 121.119 121.223 0.165 0.000 2.043 103 L HA -0.313 4.027 4.340 0.000 0.000 0.212 103 L C 2.482 179.388 176.870 0.060 0.000 1.075 103 L CA 1.844 56.754 54.840 0.117 0.000 0.752 103 L CB -0.364 41.815 42.059 0.199 0.000 0.891 103 L HN 0.431 nan 8.230 nan 0.000 0.432 104 E N -0.567 119.668 120.200 0.058 0.000 2.072 104 E HA -0.248 4.103 4.350 0.000 0.000 0.191 104 E C 2.102 178.716 176.600 0.024 0.000 0.985 104 E CA 1.251 57.672 56.400 0.036 0.000 0.801 104 E CB -0.006 29.713 29.700 0.031 0.000 0.750 104 E HN 0.524 nan 8.360 nan 0.000 0.452 105 R N 0.408 120.923 120.500 0.025 0.000 2.148 105 R HA -0.071 4.269 4.340 0.000 0.000 0.223 105 R C 1.932 178.237 176.300 0.009 0.000 1.088 105 R CA 0.761 56.870 56.100 0.016 0.000 0.985 105 R CB -0.246 30.064 30.300 0.017 0.000 0.880 105 R HN 0.028 nan 8.270 nan 0.000 0.451 106 L N 1.751 122.978 121.223 0.008 0.000 2.056 106 L HA -0.058 4.282 4.340 0.000 0.000 0.207 106 L C 2.576 179.441 176.870 -0.007 0.000 1.078 106 L CA 2.148 56.983 54.840 -0.008 0.000 0.749 106 L CB -0.776 41.268 42.059 -0.024 0.000 0.901 106 L HN 0.482 nan 8.230 nan 0.000 0.433 107 E N -1.520 118.680 120.200 0.000 0.000 2.047 107 E HA -0.246 4.105 4.350 0.000 0.000 0.191 107 E C 2.144 178.745 176.600 0.002 0.000 0.987 107 E CA 1.686 58.086 56.400 0.001 0.000 0.799 107 E CB -0.309 29.397 29.700 0.009 0.000 0.752 107 E HN 0.354 nan 8.360 nan 0.000 0.449 108 T N 0.359 114.916 114.554 0.005 0.000 2.759 108 T HA -0.235 4.115 4.350 0.000 0.000 0.269 108 T C 1.730 176.431 174.700 0.002 0.000 1.042 108 T CA 1.868 63.971 62.100 0.005 0.000 1.140 108 T CB -0.437 68.435 68.868 0.007 0.000 0.864 108 T HN 0.545 nan 8.240 nan 0.000 0.455 109 E N -0.346 119.854 120.200 -0.000 0.000 2.502 109 E HA 0.056 4.406 4.350 0.000 0.000 0.194 109 E C 1.602 178.199 176.600 -0.005 0.000 1.062 109 E CA 0.157 56.556 56.400 -0.002 0.000 0.867 109 E CB -0.170 29.529 29.700 -0.003 0.000 0.888 109 E HN 0.494 nan 8.360 nan 0.000 0.510 110 L N 1.011 122.231 121.223 -0.006 0.000 2.769 110 L HA 0.389 4.729 4.340 0.000 0.000 0.240 110 L C -0.485 176.382 176.870 -0.005 0.000 1.163 110 L CA -0.061 54.774 54.840 -0.008 0.000 0.962 110 L CB 0.370 42.422 42.059 -0.012 0.000 1.258 110 L HN 0.120 nan 8.230 nan 0.000 0.513 128 P HA 0.059 nan 4.420 nan 0.000 0.212 128 P C 1.949 179.245 177.300 -0.006 0.000 1.179 128 P CA 0.638 63.735 63.100 -0.005 0.000 0.898 128 P CB 0.450 32.147 31.700 -0.005 0.000 0.775 129 I N -0.385 120.180 120.570 -0.008 0.000 2.236 129 I HA -0.240 3.930 4.170 0.000 0.000 0.249 129 I C 2.660 178.771 176.117 -0.010 0.000 1.102 129 I CA 1.413 62.707 61.300 -0.010 0.000 1.365 129 I CB -1.137 36.857 38.000 -0.011 0.000 1.051 129 I HN -0.119 nan 8.210 nan 0.000 0.420 130 L N 0.208 121.426 121.223 -0.008 0.000 2.093 130 L HA -0.199 4.141 4.340 0.000 0.000 0.208 130 L C 2.744 179.611 176.870 -0.005 0.000 1.085 130 L CA 1.379 56.214 54.840 -0.007 0.000 0.755 130 L CB -0.600 41.456 42.059 -0.005 0.000 0.904 130 L HN 0.307 nan 8.230 nan 0.000 0.435 131 Q N 0.548 120.346 119.800 -0.004 0.000 2.049 131 Q HA -0.092 4.248 4.340 0.000 0.000 0.198 131 Q C 2.083 178.081 176.000 -0.003 0.000 0.971 131 Q CA 1.973 57.775 55.803 -0.002 0.000 0.833 131 Q CB -0.680 28.057 28.738 -0.001 0.000 0.896 131 Q HN 0.365 nan 8.270 nan 0.000 0.434 132 G N 0.746 109.543 108.800 -0.005 0.000 2.446 132 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 132 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 132 G C 1.413 176.308 174.900 -0.008 0.000 1.168 132 G CA 0.922 46.019 45.100 -0.006 0.000 0.771 132 G HN 0.388 nan 8.290 nan 0.000 0.551 133 L N 0.219 121.436 121.223 -0.011 0.000 2.079 133 L HA -0.100 4.240 4.340 0.000 0.000 0.210 133 L C 2.988 179.853 176.870 -0.009 0.000 1.081 133 L CA 0.578 55.409 54.840 -0.014 0.000 0.752 133 L CB -0.492 41.556 42.059 -0.018 0.000 0.896 133 L HN 0.114 nan 8.230 nan 0.000 0.433 134 V N -0.432 119.479 119.914 -0.004 0.000 2.427 134 V HA -0.264 3.856 4.120 0.000 0.000 0.248 134 V C 2.066 178.164 176.094 0.007 0.000 1.051 134 V CA 1.710 64.011 62.300 0.002 0.000 1.048 134 V CB -0.425 31.400 31.823 0.003 0.000 0.666 134 V HN 0.430 nan 8.190 nan 0.000 0.456 135 D N -0.307 120.097 120.400 0.006 0.000 2.219 135 D HA -0.096 4.544 4.640 0.000 0.000 0.205 135 D C 2.087 178.395 176.300 0.012 0.000 0.970 135 D CA 1.008 55.014 54.000 0.010 0.000 0.851 135 D CB 0.222 41.026 40.800 0.007 0.000 0.943 135 D HN 0.325 nan 8.370 nan 0.000 0.488 136 V N 1.305 121.222 119.914 0.005 0.000 2.535 136 V HA -0.124 3.997 4.120 0.000 0.000 0.246 136 V C 2.482 178.583 176.094 0.012 0.000 1.045 136 V CA 0.587 62.889 62.300 0.004 0.000 1.058 136 V CB 0.018 31.834 31.823 -0.012 0.000 0.689 136 V HN 0.180 nan 8.190 nan 0.000 0.461 137 I N 0.814 121.390 120.570 0.009 0.000 2.226 137 I HA -0.181 3.989 4.170 0.000 0.000 0.245 137 I C 2.577 178.720 176.117 0.043 0.000 1.100 137 I CA 1.916 63.228 61.300 0.019 0.000 1.374 137 I CB -1.259 36.748 38.000 0.012 0.000 1.057 137 I HN 0.430 nan 8.210 nan 0.000 0.413 138 G N -0.008 108.815 108.800 0.039 0.000 2.418 138 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 138 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 138 G C 1.627 176.568 174.900 0.067 0.000 1.158 138 G CA 0.294 45.424 45.100 0.049 0.000 0.771 138 G HN 0.254 nan 8.290 nan 0.000 0.545 139 Q N 0.622 120.460 119.800 0.063 0.000 2.046 139 Q HA -0.035 4.306 4.340 0.000 0.000 0.200 139 Q C 2.815 178.882 176.000 0.113 0.000 0.975 139 Q CA 1.585 57.437 55.803 0.081 0.000 0.836 139 Q CB -1.147 27.624 28.738 0.054 0.000 0.896 139 Q HN 0.391 nan 8.270 nan 0.000 0.428 140 G N 0.932 109.792 108.800 0.101 0.000 2.440 140 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 140 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 140 G C 1.539 176.546 174.900 0.179 0.000 1.154 140 G CA 0.918 46.104 45.100 0.143 0.000 0.767 140 G HN 0.321 nan 8.290 nan 0.000 0.552 141 K N 0.224 120.708 120.400 0.139 0.000 2.057 141 K HA -0.034 4.287 4.320 0.000 0.000 0.206 141 K C 2.831 179.505 176.600 0.124 0.000 1.050 141 K CA 1.150 57.511 56.287 0.123 0.000 0.935 141 K CB -0.260 32.293 32.500 0.088 0.000 0.715 141 K HN 0.303 nan 8.250 nan 0.000 0.439 142 S N 1.371 117.153 115.700 0.137 0.000 2.382 142 S HA -0.158 4.313 4.470 0.000 0.000 0.228 142 S C 1.354 176.091 174.600 0.230 0.000 1.027 142 S CA 1.588 59.882 58.200 0.156 0.000 0.991 142 S CB -0.181 63.124 63.200 0.175 0.000 0.823 142 S HN 0.195 nan 8.310 nan 0.000 0.469 143 D N 0.943 121.523 120.400 0.300 0.000 2.183 143 D HA 0.044 4.684 4.640 0.000 0.000 0.203 143 D C 1.845 178.367 176.300 0.371 0.000 0.969 143 D CA 0.672 54.940 54.000 0.447 0.000 0.842 143 D CB -0.279 40.764 40.800 0.406 0.000 0.957 143 D HN 0.445 nan 8.370 nan 0.000 0.484 144 I N 1.245 121.952 120.570 0.227 0.000 2.163 144 I HA -0.236 3.934 4.170 0.000 0.000 0.240 144 I C 1.680 177.874 176.117 0.128 0.000 1.081 144 I CA 1.126 62.510 61.300 0.140 0.000 1.353 144 I CB -0.025 37.999 38.000 0.040 0.000 1.054 144 I HN -0.137 nan 8.210 nan 0.000 0.407 145 D N 1.067 121.519 120.400 0.087 0.000 2.144 145 D HA -0.125 4.516 4.640 0.000 0.000 0.200 145 D C 2.170 178.464 176.300 -0.009 0.000 0.978 145 D CA 1.388 55.408 54.000 0.034 0.000 0.833 145 D CB -0.264 40.544 40.800 0.013 0.000 0.961 145 D HN 0.347 nan 8.370 nan 0.000 0.470 146 A N 0.230 123.028 122.820 -0.036 0.000 1.855 146 A HA -0.193 4.127 4.320 0.000 0.000 0.215 146 A C 2.109 179.553 177.584 -0.234 0.000 1.191 146 A CA 1.072 52.938 52.037 -0.285 0.000 0.613 146 A CB -1.103 17.539 19.000 -0.597 0.000 0.829 146 A HN 0.185 nan 8.150 nan 0.000 0.442 147 Y N -0.032 120.279 120.300 0.020 0.000 2.200 147 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 147 Y C 2.937 178.895 175.900 0.098 0.000 1.137 147 Y CA 0.926 59.110 58.100 0.140 0.000 1.163 147 Y CB -0.512 38.156 38.460 0.347 0.000 0.988 147 Y HN 0.337 nan 8.280 nan 0.000 0.518 148 A N -0.717 122.255 122.820 0.253 0.000 1.883 148 A HA -0.233 4.087 4.320 0.000 0.000 0.217 148 A C 2.312 179.909 177.584 0.022 0.000 1.186 148 A CA 2.463 54.578 52.037 0.130 0.000 0.624 148 A CB -1.283 17.780 19.000 0.105 0.000 0.822 148 A HN 0.411 nan 8.150 nan 0.000 0.444 149 T N 0.129 114.673 114.554 -0.017 0.000 2.708 149 T HA -0.096 4.255 4.350 0.000 0.000 0.266 149 T C 1.815 176.464 174.700 -0.084 0.000 1.037 149 T CA 1.612 63.674 62.100 -0.064 0.000 1.146 149 T CB -0.411 68.395 68.868 -0.103 0.000 0.865 149 T HN 0.410 nan 8.240 nan 0.000 0.435 150 I N 0.692 121.189 120.570 -0.121 0.000 2.179 150 I HA -0.146 4.024 4.170 0.000 0.000 0.242 150 I C 2.441 178.517 176.117 -0.068 0.000 1.088 150 I CA 0.934 62.158 61.300 -0.127 0.000 1.357 150 I CB -0.378 37.498 38.000 -0.208 0.000 1.051 150 I HN 0.072 nan 8.210 nan 0.000 0.409 151 V N 0.483 120.368 119.914 -0.048 0.000 2.490 151 V HA -0.259 3.861 4.120 0.000 0.000 0.250 151 V C 2.305 178.345 176.094 -0.090 0.000 1.061 151 V CA 1.823 64.056 62.300 -0.111 0.000 1.064 151 V CB -0.648 30.980 31.823 -0.324 0.000 0.670 151 V HN 0.434 nan 8.190 nan 0.000 0.461 152 E N 0.287 120.450 120.200 -0.062 0.000 2.072 152 E HA -0.115 4.235 4.350 0.000 0.000 0.191 152 E C 2.350 178.955 176.600 0.008 0.000 0.985 152 E CA 1.188 57.575 56.400 -0.022 0.000 0.801 152 E CB -0.504 29.187 29.700 -0.015 0.000 0.750 152 E HN 0.629 nan 8.360 nan 0.000 0.452 153 G N 1.018 109.813 108.800 -0.007 0.000 2.418 153 G HA2 -0.244 3.717 3.960 0.000 0.000 0.217 153 G HA3 -0.244 3.717 3.960 0.000 0.000 0.217 153 G C 1.509 176.441 174.900 0.053 0.000 1.158 153 G CA 0.381 45.487 45.100 0.009 0.000 0.771 153 G HN 0.087 nan 8.290 nan 0.000 0.545 154 L N 0.717 121.959 121.223 0.033 0.000 2.131 154 L HA 0.025 4.365 4.340 0.000 0.000 0.210 154 L C 3.037 180.007 176.870 0.168 0.000 1.092 154 L CA 1.827 56.721 54.840 0.090 0.000 0.759 154 L CB -0.514 41.545 42.059 0.000 0.000 0.903 154 L HN 0.156 nan 8.230 nan 0.000 0.435 155 T N -1.355 113.271 114.554 0.119 0.000 2.821 155 T HA -0.188 4.163 4.350 0.000 0.000 0.267 155 T C 1.984 176.824 174.700 0.233 0.000 1.046 155 T CA 1.218 63.442 62.100 0.206 0.000 1.139 155 T CB -0.004 68.950 68.868 0.144 0.000 0.871 155 T HN 0.192 nan 8.240 nan 0.000 0.454 156 K N -0.078 120.418 120.400 0.160 0.000 2.097 156 K HA -0.076 4.245 4.320 0.000 0.000 0.205 156 K C 2.044 178.729 176.600 0.142 0.000 1.050 156 K CA 1.124 57.484 56.287 0.122 0.000 0.938 156 K CB -0.212 32.344 32.500 0.095 0.000 0.718 156 K HN 0.515 nan 8.250 nan 0.000 0.442 157 Y N -0.479 119.857 120.300 0.059 0.000 2.163 157 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 157 Y C 1.938 177.905 175.900 0.111 0.000 1.136 157 Y CA 1.331 59.468 58.100 0.061 0.000 1.147 157 Y CB -0.237 38.250 38.460 0.044 0.000 0.987 157 Y HN -0.004 nan 8.280 nan 0.000 0.509 158 F N 1.759 121.574 119.950 -0.225 0.000 2.126 158 F HA -0.250 4.277 4.527 0.000 0.000 0.299 158 F C 2.644 178.227 175.800 -0.361 0.000 1.096 158 F CA 2.140 59.937 58.000 -0.339 0.000 1.255 158 F CB -0.929 38.023 39.000 -0.080 0.000 0.997 158 F HN 0.281 nan 8.300 nan 0.000 0.479 159 Q N -0.891 118.715 119.800 -0.322 0.000 2.119 159 Q HA -0.150 4.191 4.340 0.000 0.000 0.201 159 Q C 2.289 177.993 176.000 -0.493 0.000 0.972 159 Q CA 1.718 57.027 55.803 -0.822 0.000 0.847 159 Q CB -0.098 28.403 28.738 -0.395 0.000 0.903 159 Q HN 0.305 nan 8.270 nan 0.000 0.433 160 S N -0.473 115.085 115.700 -0.237 0.000 2.387 160 S HA -0.081 4.389 4.470 0.000 0.000 0.226 160 S C 1.870 176.385 174.600 -0.141 0.000 1.026 160 S CA 0.968 59.088 58.200 -0.133 0.000 0.972 160 S CB 0.014 63.201 63.200 -0.021 0.000 0.814 160 S HN 0.230 nan 8.310 nan 0.000 0.477 161 V N 1.903 121.705 119.914 -0.186 0.000 2.427 161 V HA -0.140 3.981 4.120 0.000 0.000 0.248 161 V C 2.568 178.595 176.094 -0.112 0.000 1.051 161 V CA 1.582 63.815 62.300 -0.113 0.000 1.048 161 V CB -1.054 30.708 31.823 -0.103 0.000 0.666 161 V HN 0.524 nan 8.190 nan 0.000 0.456 162 A N -0.474 122.222 122.820 -0.206 0.000 2.019 162 A HA -0.262 4.058 4.320 0.000 0.000 0.219 162 A C 2.070 179.530 177.584 -0.207 0.000 1.164 162 A CA 1.929 53.791 52.037 -0.292 0.000 0.644 162 A CB -0.501 18.217 19.000 -0.471 0.000 0.805 162 A HN 0.540 nan 8.150 nan 0.000 0.449 163 D N -0.142 120.150 120.400 -0.180 0.000 2.103 163 D HA -0.121 4.519 4.640 0.000 0.000 0.199 163 D C 2.241 178.522 176.300 -0.033 0.000 0.978 163 D CA 1.962 55.904 54.000 -0.095 0.000 0.829 163 D CB -0.158 40.593 40.800 -0.081 0.000 0.981 163 D HN 0.365 nan 8.370 nan 0.000 0.464 164 V N -1.066 118.837 119.914 -0.018 0.000 2.427 164 V HA -0.164 3.956 4.120 0.000 0.000 0.248 164 V C 2.317 178.449 176.094 0.063 0.000 1.051 164 V CA 1.123 63.445 62.300 0.037 0.000 1.048 164 V CB -0.697 31.160 31.823 0.057 0.000 0.666 164 V HN -0.012 nan 8.190 nan 0.000 0.456 165 M N 1.923 121.532 119.600 0.015 0.000 2.202 165 M HA -0.095 4.385 4.480 0.000 0.000 0.262 165 M C 2.187 178.499 176.300 0.019 0.000 1.063 165 M CA 2.201 57.508 55.300 0.012 0.000 1.097 165 M CB -1.000 31.515 32.600 -0.140 0.000 1.382 165 M HN 0.690 nan 8.290 nan 0.000 0.413 166 S N -1.323 114.379 115.700 0.004 0.000 2.412 166 S HA 0.043 4.513 4.470 0.000 0.000 0.223 166 S C 1.902 176.537 174.600 0.060 0.000 1.048 166 S CA 0.376 58.588 58.200 0.020 0.000 0.954 166 S CB -0.167 63.032 63.200 -0.000 0.000 0.840 166 S HN 0.328 nan 8.310 nan 0.000 0.503 167 K N 2.100 122.542 120.400 0.071 0.000 2.057 167 K HA 0.057 4.377 4.320 0.000 0.000 0.207 167 K C 2.213 178.936 176.600 0.205 0.000 1.049 167 K CA 1.211 57.569 56.287 0.118 0.000 0.931 167 K CB -0.612 31.957 32.500 0.114 0.000 0.714 167 K HN 0.443 nan 8.250 nan 0.000 0.440 168 L N 0.226 121.563 121.223 0.190 0.000 2.263 168 L HA -0.253 4.087 4.340 0.000 0.000 0.216 168 L C 1.528 178.562 176.870 0.273 0.000 1.111 168 L CA 1.520 56.505 54.840 0.241 0.000 0.773 168 L CB -0.408 41.748 42.059 0.162 0.000 0.906 168 L HN 0.246 nan 8.230 nan 0.000 0.439 169 Q N 0.218 120.129 119.800 0.186 0.000 2.437 169 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 169 Q C 1.126 177.188 176.000 0.104 0.000 0.972 169 Q CA 1.261 57.155 55.803 0.152 0.000 0.903 169 Q CB -0.043 28.763 28.738 0.114 0.000 0.967 169 Q HN 0.633 nan 8.270 nan 0.000 0.486 170 D N -0.643 119.786 120.400 0.048 0.000 2.347 170 D HA -0.088 4.552 4.640 0.000 0.000 0.215 170 D C 0.323 176.413 176.300 -0.351 0.000 0.976 170 D CA 0.916 54.804 54.000 -0.186 0.000 0.884 170 D CB 0.126 40.722 40.800 -0.339 0.000 0.915 170 D HN 0.366 nan 8.370 nan 0.000 0.526 171 Y N -0.280 120.015 120.300 -0.008 0.000 2.555 171 Y HA 0.383 4.933 4.550 0.000 0.000 0.259 171 Y C 0.341 176.206 175.900 -0.059 0.000 1.179 171 Y CA -0.286 57.788 58.100 -0.045 0.000 1.230 171 Y CB 0.437 38.863 38.460 -0.056 0.000 1.146 171 Y HN -0.205 nan 8.280 nan 0.000 0.526 172 I N 1.120 121.745 120.570 0.092 0.000 2.439 172 I HA 0.361 4.531 4.170 0.000 0.000 0.283 172 I C -0.425 175.746 176.117 0.091 0.000 1.023 172 I CA -0.455 60.892 61.300 0.079 0.000 1.100 172 I CB 1.277 39.383 38.000 0.175 0.000 1.238 172 I HN -0.009 nan 8.210 nan 0.000 0.445 173 S N 4.418 120.102 115.700 -0.026 0.000 2.661 173 S HA 0.885 5.356 4.470 0.000 0.000 0.285 173 S C -0.568 173.884 174.600 -0.247 0.000 1.138 173 S CA -0.934 57.144 58.200 -0.204 0.000 0.855 173 S CB 1.911 64.945 63.200 -0.275 0.000 1.136 173 S HN 0.602 nan 8.310 nan 0.000 0.484 174 A N 1.072 123.561 122.820 -0.552 0.000 2.363 174 A HA 0.660 4.981 4.320 0.000 0.000 0.270 174 A C 0.685 178.141 177.584 -0.214 0.000 1.121 174 A CA -0.527 51.342 52.037 -0.280 0.000 0.800 174 A CB 0.432 19.248 19.000 -0.308 0.000 1.052 174 A HN 0.753 nan 8.150 nan 0.000 0.493 175 K N 0.746 121.074 120.400 -0.119 0.000 2.409 175 K HA 0.138 4.458 4.320 0.000 0.000 0.237 175 K C 0.252 176.812 176.600 -0.067 0.000 1.083 175 K CA 0.270 56.499 56.287 -0.097 0.000 0.914 175 K CB -0.243 32.211 32.500 -0.078 0.000 1.300 175 K HN 0.817 nan 8.250 nan 0.000 0.454 176 D N 1.384 121.760 120.400 -0.039 0.000 2.315 176 D HA -0.034 4.606 4.640 0.000 0.000 0.275 176 D C 0.877 177.168 176.300 -0.015 0.000 1.218 176 D CA 0.339 54.325 54.000 -0.023 0.000 1.040 176 D CB 0.247 41.043 40.800 -0.007 0.000 1.123 176 D HN 0.179 nan 8.370 nan 0.000 0.541 177 D N -0.413 119.985 120.400 -0.003 0.000 2.317 177 D HA -0.062 4.578 4.640 0.000 0.000 0.211 177 D C 0.270 176.581 176.300 0.019 0.000 0.966 177 D CA 0.780 54.784 54.000 0.006 0.000 0.876 177 D CB 0.167 40.971 40.800 0.006 0.000 0.927 177 D HN 0.093 nan 8.370 nan 0.000 0.519 178 K N -0.354 120.058 120.400 0.021 0.000 3.446 178 K HA 0.262 4.582 4.320 0.000 0.000 0.168 178 K C -1.299 175.325 176.600 0.039 0.000 1.108 178 K CA -0.154 56.153 56.287 0.034 0.000 0.738 178 K CB 0.553 33.074 32.500 0.035 0.000 0.912 178 K HN -0.067 nan 8.250 nan 0.000 0.541 179 N N 0.542 119.259 118.700 0.028 0.000 2.329 179 N HA 0.469 5.209 4.740 0.000 0.000 0.282 179 N C -1.586 173.924 175.510 0.000 0.000 1.198 179 N CA -0.805 52.264 53.050 0.032 0.000 0.790 179 N CB 1.683 40.183 38.487 0.022 0.000 1.579 179 N HN -0.045 nan 8.380 nan 0.000 0.475 180 M N 1.866 121.467 119.600 0.001 0.000 2.383 180 M HA 0.329 4.809 4.480 0.000 0.000 0.325 180 M C -0.898 175.342 176.300 -0.101 0.000 1.092 180 M CA -0.437 54.807 55.300 -0.094 0.000 0.961 180 M CB 1.367 33.795 32.600 -0.286 0.000 1.672 180 M HN 0.137 nan 8.290 nan 0.000 0.438 181 K N 5.014 125.329 120.400 -0.141 0.000 2.265 181 K HA 0.528 4.848 4.320 0.000 0.000 0.267 181 K C -1.813 174.671 176.600 -0.194 0.000 0.994 181 K CA -0.350 55.836 56.287 -0.169 0.000 0.860 181 K CB 0.956 33.371 32.500 -0.142 0.000 1.099 181 K HN 0.908 nan 8.250 nan 0.000 0.448 182 I N 3.136 123.529 120.570 -0.296 0.000 2.478 182 I HA 0.224 4.394 4.170 0.000 0.000 0.287 182 I C -0.934 174.997 176.117 -0.311 0.000 1.042 182 I CA -0.577 60.530 61.300 -0.321 0.000 1.067 182 I CB 1.517 39.207 38.000 -0.517 0.000 1.233 182 I HN 0.425 nan 8.210 nan 0.000 0.431 183 D N 6.517 126.821 120.400 -0.160 0.000 2.631 183 D HA 0.212 4.852 4.640 0.000 0.000 0.227 183 D C 1.305 177.490 176.300 -0.192 0.000 1.146 183 D CA 0.128 54.056 54.000 -0.121 0.000 1.009 183 D CB 1.279 42.115 40.800 0.060 0.000 1.057 183 D HN 0.836 nan 8.370 nan 0.000 0.509 184 G N 1.212 109.850 108.800 -0.272 0.000 2.469 184 G HA2 -0.275 3.686 3.960 0.000 0.000 0.220 184 G HA3 -0.275 3.686 3.960 0.000 0.000 0.220 184 G C 1.601 176.398 174.900 -0.173 0.000 1.136 184 G CA 0.856 45.805 45.100 -0.252 0.000 0.759 184 G HN 0.504 nan 8.290 nan 0.000 0.562 185 G N 0.827 109.535 108.800 -0.154 0.000 2.446 185 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 185 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 185 G C 1.821 176.626 174.900 -0.159 0.000 1.168 185 G CA 1.151 46.178 45.100 -0.121 0.000 0.771 185 G HN 0.481 nan 8.290 nan 0.000 0.551 186 K N -0.039 120.218 120.400 -0.238 0.000 2.097 186 K HA 0.065 4.386 4.320 0.000 0.000 0.205 186 K C 2.452 178.762 176.600 -0.483 0.000 1.050 186 K CA 0.799 56.845 56.287 -0.402 0.000 0.938 186 K CB -0.186 31.931 32.500 -0.639 0.000 0.718 186 K HN 0.368 nan 8.250 nan 0.000 0.442 187 I N 1.271 121.594 120.570 -0.411 0.000 2.286 187 I HA -0.236 3.934 4.170 0.000 0.000 0.245 187 I C 2.614 178.673 176.117 -0.096 0.000 1.104 187 I CA 1.018 62.171 61.300 -0.244 0.000 1.397 187 I CB -0.240 37.677 38.000 -0.139 0.000 1.072 187 I HN 0.145 nan 8.210 nan 0.000 0.417 188 K N 1.589 121.945 120.400 -0.075 0.000 2.063 188 K HA -0.220 4.100 4.320 0.000 0.000 0.208 188 K C 2.181 178.763 176.600 -0.030 0.000 1.048 188 K CA 1.655 57.935 56.287 -0.013 0.000 0.928 188 K CB -0.100 32.391 32.500 -0.016 0.000 0.713 188 K HN 0.303 nan 8.250 nan 0.000 0.442 189 A N 1.386 124.162 122.820 -0.073 0.000 1.933 189 A HA -0.134 4.186 4.320 0.000 0.000 0.218 189 A C 2.082 179.630 177.584 -0.061 0.000 1.175 189 A CA 1.076 53.072 52.037 -0.067 0.000 0.628 189 A CB -0.468 18.483 19.000 -0.082 0.000 0.814 189 A HN 0.417 nan 8.150 nan 0.000 0.444 190 L N -0.773 120.408 121.223 -0.071 0.000 2.109 190 L HA -0.054 4.286 4.340 0.000 0.000 0.207 190 L C 2.327 179.188 176.870 -0.014 0.000 1.086 190 L CA 1.247 56.061 54.840 -0.043 0.000 0.760 190 L CB -0.257 41.774 42.059 -0.047 0.000 0.910 190 L HN 0.400 nan 8.230 nan 0.000 0.437 191 I N -0.281 120.297 120.570 0.014 0.000 2.315 191 I HA -0.306 3.864 4.170 0.000 0.000 0.248 191 I C 2.506 178.629 176.117 0.009 0.000 1.117 191 I CA 0.892 62.217 61.300 0.042 0.000 1.404 191 I CB -0.094 37.967 38.000 0.102 0.000 1.071 191 I HN 0.320 nan 8.210 nan 0.000 0.419 192 Q N 0.951 120.745 119.800 -0.011 0.000 2.170 192 Q HA -0.278 4.062 4.340 0.000 0.000 0.203 192 Q C 2.047 177.990 176.000 -0.095 0.000 0.976 192 Q CA 1.813 57.595 55.803 -0.035 0.000 0.858 192 Q CB -0.253 28.465 28.738 -0.033 0.000 0.907 192 Q HN 0.545 nan 8.270 nan 0.000 0.433 193 Q N -1.065 118.665 119.800 -0.117 0.000 2.079 193 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 193 Q C 1.835 177.677 176.000 -0.262 0.000 0.974 193 Q CA 1.778 57.438 55.803 -0.239 0.000 0.840 193 Q CB -0.079 28.576 28.738 -0.138 0.000 0.898 193 Q HN 0.306 nan 8.270 nan 0.000 0.430 194 V N 0.861 120.720 119.914 -0.091 0.000 2.407 194 V HA -0.276 3.844 4.120 0.000 0.000 0.248 194 V C 2.240 178.336 176.094 0.004 0.000 1.055 194 V CA 1.771 64.064 62.300 -0.013 0.000 1.049 194 V CB -0.503 31.338 31.823 0.029 0.000 0.662 194 V HN 0.423 nan 8.190 nan 0.000 0.455 195 I N -0.050 120.509 120.570 -0.018 0.000 2.202 195 I HA -0.210 3.960 4.170 0.000 0.000 0.242 195 I C 2.297 178.396 176.117 -0.031 0.000 1.091 195 I CA 1.568 62.868 61.300 -0.000 0.000 1.368 195 I CB -0.533 37.467 38.000 -0.001 0.000 1.058 195 I HN 0.295 nan 8.210 nan 0.000 0.410 196 D N 0.071 120.397 120.400 -0.123 0.000 2.149 196 D HA -0.177 4.464 4.640 0.000 0.000 0.198 196 D C 1.594 177.916 176.300 0.037 0.000 0.990 196 D CA 1.407 55.332 54.000 -0.124 0.000 0.839 196 D CB -0.290 40.334 40.800 -0.294 0.000 0.948 196 D HN 0.430 nan 8.370 nan 0.000 0.460 197 H N -0.282 118.803 119.070 0.025 0.000 2.505 197 H HA 0.270 4.826 4.556 0.001 0.000 0.289 197 H C 0.529 175.875 175.328 0.030 0.000 1.052 197 H CA -0.417 55.645 56.048 0.023 0.000 1.156 197 H CB -0.478 29.297 29.762 0.023 0.000 1.507 197 H HN 0.104 nan 8.280 nan 0.000 0.548 198 L N 3.503 124.801 121.223 0.125 0.000 2.543 198 L HA -0.008 4.333 4.340 0.000 0.000 0.285 198 L C -1.410 175.494 176.870 0.056 0.000 1.236 198 L CA -1.070 53.822 54.840 0.087 0.000 0.871 198 L CB 0.236 42.311 42.059 0.027 0.000 1.121 198 L HN 0.078 nan 8.230 nan 0.000 0.501 199 P HA 0.115 nan 4.420 nan 0.000 0.274 199 P C -0.678 176.610 177.300 -0.021 0.000 1.237 199 P CA -0.352 62.760 63.100 0.019 0.000 0.793 199 P CB 1.107 32.825 31.700 0.031 0.000 0.977 200 T N 1.776 116.314 114.554 -0.026 0.000 2.848 200 T HA 0.613 4.963 4.350 0.000 0.000 0.285 200 T C -0.639 174.027 174.700 -0.057 0.000 0.995 200 T CA -0.461 61.612 62.100 -0.046 0.000 0.970 200 T CB 0.246 69.093 68.868 -0.036 0.000 0.976 200 T HN 0.201 nan 8.240 nan 0.000 0.441 201 M N 3.673 123.225 119.600 -0.080 0.000 2.243 201 M HA 0.470 4.951 4.480 0.000 0.000 0.324 201 M C -0.482 175.748 176.300 -0.117 0.000 1.031 201 M CA -0.729 54.512 55.300 -0.099 0.000 0.949 201 M CB 1.938 34.465 32.600 -0.121 0.000 1.615 201 M HN 0.369 nan 8.290 nan 0.000 0.430 202 Q N 2.981 122.715 119.800 -0.109 0.000 2.278 202 Q HA 0.592 4.933 4.340 0.000 0.000 0.257 202 Q C -1.428 174.478 176.000 -0.156 0.000 0.928 202 Q CA -0.129 55.607 55.803 -0.112 0.000 0.932 202 Q CB 0.880 29.572 28.738 -0.078 0.000 1.221 202 Q HN 0.778 nan 8.270 nan 0.000 0.434 203 L N 5.891 126.999 121.223 -0.191 0.000 2.464 203 L HA 0.430 4.770 4.340 0.000 0.000 0.264 203 L C -1.701 175.073 176.870 -0.161 0.000 1.199 203 L CA -1.951 52.731 54.840 -0.265 0.000 0.818 203 L CB 0.354 42.211 42.059 -0.336 0.000 1.102 203 L HN 0.700 nan 8.230 nan 0.000 0.473 204 P HA 0.034 nan 4.420 nan 0.000 0.269 204 P C -1.035 176.247 177.300 -0.030 0.000 1.215 204 P CA -0.390 62.672 63.100 -0.064 0.000 0.780 204 P CB 0.494 32.176 31.700 -0.030 0.000 0.898 205 K N 1.010 121.403 120.400 -0.012 0.000 2.484 205 K HA 0.262 4.582 4.320 0.000 0.000 0.280 205 K C 0.855 177.469 176.600 0.023 0.000 1.013 205 K CA 1.384 57.672 56.287 0.002 0.000 1.029 205 K CB -0.618 31.884 32.500 0.004 0.000 0.902 205 K HN 0.832 nan 8.250 nan 0.000 0.481 206 G N 1.815 110.632 108.800 0.028 0.000 2.438 206 G HA2 -0.059 3.901 3.960 0.000 0.000 0.272 206 G HA3 -0.059 3.901 3.960 0.000 0.000 0.272 206 G C -0.488 174.460 174.900 0.080 0.000 0.991 206 G CA 0.033 45.160 45.100 0.046 0.000 1.348 206 G HN 0.726 nan 8.290 nan 0.000 0.483 207 A N 1.498 124.378 122.820 0.101 0.000 2.393 207 A HA 0.674 4.994 4.320 0.000 0.000 0.306 207 A C 0.012 177.731 177.584 0.225 0.000 1.050 207 A CA -0.419 51.740 52.037 0.204 0.000 0.724 207 A CB 1.380 20.493 19.000 0.189 0.000 1.248 207 A HN 0.480 nan 8.150 nan 0.000 0.424 208 D N 3.235 123.775 120.400 0.233 0.000 2.422 208 D HA 0.038 4.678 4.640 0.000 0.000 0.263 208 D C 1.361 177.799 176.300 0.229 0.000 1.334 208 D CA 0.040 54.126 54.000 0.144 0.000 1.105 208 D CB -0.054 40.762 40.800 0.027 0.000 1.107 208 D HN 0.470 nan 8.370 nan 0.000 0.522 209 I N 2.106 122.789 120.570 0.189 0.000 2.248 209 I HA -0.344 3.826 4.170 0.000 0.000 0.248 209 I C 2.240 178.442 176.117 0.143 0.000 1.107 209 I CA 0.980 62.386 61.300 0.178 0.000 1.373 209 I CB -0.506 37.547 38.000 0.088 0.000 1.055 209 I HN 0.340 nan 8.210 nan 0.000 0.418 210 A N 2.115 124.983 122.820 0.081 0.000 1.865 210 A HA -0.264 4.056 4.320 0.000 0.000 0.217 210 A C 2.388 179.985 177.584 0.021 0.000 1.191 210 A CA 2.313 54.375 52.037 0.041 0.000 0.623 210 A CB -0.683 18.328 19.000 0.018 0.000 0.826 210 A HN 0.531 nan 8.150 nan 0.000 0.444 211 R N -1.476 119.009 120.500 -0.026 0.000 2.081 211 R HA -0.160 4.180 4.340 0.000 0.000 0.235 211 R C 1.806 178.010 176.300 -0.160 0.000 1.131 211 R CA 1.888 57.905 56.100 -0.138 0.000 0.960 211 R CB -0.991 29.155 30.300 -0.255 0.000 0.856 211 R HN 0.609 nan 8.270 nan 0.000 0.436 212 W N 0.877 122.165 121.300 -0.020 0.000 2.425 212 W HA 0.111 4.771 4.660 0.000 0.000 0.277 212 W C 2.340 178.835 176.519 -0.040 0.000 1.231 212 W CA 0.702 58.022 57.345 -0.043 0.000 1.248 212 W CB 0.043 29.463 29.460 -0.066 0.000 1.117 212 W HN 0.073 nan 8.180 nan 0.000 0.568 213 R N 0.281 120.880 120.500 0.166 0.000 2.075 213 R HA -0.115 4.225 4.340 0.000 0.000 0.232 213 R C 2.113 178.446 176.300 0.055 0.000 1.126 213 R CA 0.994 57.148 56.100 0.091 0.000 0.963 213 R CB -0.295 30.040 30.300 0.058 0.000 0.858 213 R HN -0.026 nan 8.270 nan 0.000 0.435 214 K N 0.811 121.228 120.400 0.028 0.000 2.097 214 K HA -0.084 4.236 4.320 0.000 0.000 0.205 214 K C 1.874 178.482 176.600 0.013 0.000 1.050 214 K CA 1.037 57.328 56.287 0.006 0.000 0.938 214 K CB -0.100 32.388 32.500 -0.020 0.000 0.718 214 K HN 0.280 nan 8.250 nan 0.000 0.442 215 E N 0.802 121.013 120.200 0.017 0.000 2.017 215 E HA -0.096 4.255 4.350 0.000 0.000 0.193 215 E C 2.152 178.820 176.600 0.112 0.000 0.997 215 E CA 0.955 57.383 56.400 0.046 0.000 0.804 215 E CB -0.087 29.613 29.700 -0.000 0.000 0.757 215 E HN 0.193 nan 8.360 nan 0.000 0.448 216 L N -0.158 121.149 121.223 0.141 0.000 2.141 216 L HA -0.037 4.303 4.340 0.000 0.000 0.209 216 L C 1.488 178.395 176.870 0.062 0.000 1.094 216 L CA 0.730 55.637 54.840 0.112 0.000 0.763 216 L CB -0.721 41.391 42.059 0.087 0.000 0.908 216 L HN 0.267 nan 8.230 nan 0.000 0.437 217 G N -0.212 108.614 108.800 0.045 0.000 2.627 217 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 217 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 217 G C -0.016 174.889 174.900 0.008 0.000 1.331 217 G CA -0.062 45.052 45.100 0.022 0.000 0.891 217 G HN 0.082 nan 8.290 nan 0.000 0.539 218 D N 0.204 120.604 120.400 0.001 0.000 2.117 218 D HA 0.014 4.654 4.640 0.000 0.000 0.198 218 D C 2.771 179.060 176.300 -0.018 0.000 0.982 218 D CA 1.660 55.656 54.000 -0.007 0.000 0.828 218 D CB -0.386 40.411 40.800 -0.005 0.000 0.967 218 D HN 0.833 nan 8.370 nan 0.000 0.464 219 A N 0.636 123.443 122.820 -0.021 0.000 2.186 219 A HA -0.001 4.319 4.320 0.000 0.000 0.219 219 A C 1.156 178.695 177.584 -0.074 0.000 1.159 219 A CA 0.745 52.758 52.037 -0.040 0.000 0.680 219 A CB 0.146 19.126 19.000 -0.032 0.000 0.787 219 A HN 0.094 nan 8.150 nan 0.000 0.467 220 V N -1.907 117.973 119.914 -0.057 0.000 3.141 220 V HA 0.676 4.796 4.120 0.000 0.000 0.312 220 V C -0.378 175.687 176.094 -0.047 0.000 1.157 220 V CA -0.450 61.807 62.300 -0.071 0.000 1.041 220 V CB 2.402 34.184 31.823 -0.068 0.000 1.071 220 V HN 0.167 nan 8.190 nan 0.000 0.441 221 S N 1.382 117.050 115.700 -0.052 0.000 2.564 221 S HA 0.751 5.221 4.470 0.000 0.000 0.274 221 S C -1.334 173.245 174.600 -0.036 0.000 1.124 221 S CA -0.430 57.749 58.200 -0.035 0.000 0.869 221 S CB 1.635 64.813 63.200 -0.036 0.000 1.105 221 S HN 0.487 nan 8.310 nan 0.000 0.472 222 I N 1.724 122.283 120.570 -0.019 0.000 2.466 222 I HA 0.388 4.558 4.170 0.000 0.000 0.289 222 I C 0.039 176.148 176.117 -0.014 0.000 1.026 222 I CA -0.574 60.714 61.300 -0.021 0.000 1.078 222 I CB 2.109 40.108 38.000 -0.002 0.000 1.249 222 I HN 0.393 nan 8.210 nan 0.000 0.429 223 S N 3.074 118.760 115.700 -0.024 0.000 2.603 223 S HA 0.070 4.541 4.470 0.000 0.000 0.268 223 S C 0.736 175.330 174.600 -0.009 0.000 1.317 223 S CA -0.486 57.703 58.200 -0.017 0.000 1.012 223 S CB 0.802 63.988 63.200 -0.023 0.000 0.926 223 S HN 0.573 nan 8.310 nan 0.000 0.539 224 D N 1.305 121.703 120.400 -0.004 0.000 2.350 224 D HA -0.046 4.594 4.640 0.000 0.000 0.216 224 D C 1.317 177.616 176.300 -0.002 0.000 0.968 224 D CA 0.797 54.798 54.000 0.002 0.000 0.894 224 D CB -0.168 40.634 40.800 0.003 0.000 0.909 224 D HN 0.473 nan 8.370 nan 0.000 0.520 225 S N -0.884 114.810 115.700 -0.010 0.000 2.593 225 S HA 0.316 4.787 4.470 0.000 0.000 0.217 225 S C 1.675 176.259 174.600 -0.026 0.000 0.966 225 S CA 0.248 58.438 58.200 -0.015 0.000 0.914 225 S CB 0.664 63.853 63.200 -0.017 0.000 0.776 225 S HN 0.307 nan 8.310 nan 0.000 0.523 226 G N 0.974 109.756 108.800 -0.030 0.000 2.136 226 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 226 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 226 G C -0.048 174.801 174.900 -0.084 0.000 0.989 226 G CA -0.033 45.033 45.100 -0.057 0.000 0.682 226 G HN 0.518 nan 8.290 nan 0.000 0.522 227 V N 1.158 121.033 119.914 -0.065 0.000 2.368 227 V HA 0.534 4.654 4.120 0.000 0.000 0.266 227 V C 0.855 176.902 176.094 -0.079 0.000 1.045 227 V CA -0.222 62.034 62.300 -0.073 0.000 0.899 227 V CB 1.492 33.284 31.823 -0.053 0.000 1.006 227 V HN 0.754 nan 8.190 nan 0.000 0.470 228 V N 6.204 126.054 119.914 -0.106 0.000 2.432 228 V HA 0.712 4.832 4.120 0.000 0.000 0.275 228 V C 0.413 176.448 176.094 -0.098 0.000 1.043 228 V CA 0.300 62.537 62.300 -0.106 0.000 0.925 228 V CB 1.560 33.297 31.823 -0.143 0.000 0.985 228 V HN 1.044 nan 8.190 nan 0.000 0.466 229 T N 4.599 119.099 114.554 -0.090 0.000 2.932 229 T HA 0.693 5.044 4.350 0.000 0.000 0.289 229 T C -0.392 174.229 174.700 -0.133 0.000 1.039 229 T CA -0.773 61.269 62.100 -0.097 0.000 1.024 229 T CB 1.522 70.346 68.868 -0.072 0.000 1.090 229 T HN 0.589 nan 8.240 nan 0.000 0.496 230 I N 2.546 123.008 120.570 -0.180 0.000 2.325 230 I HA 0.241 4.411 4.170 0.000 0.000 0.291 230 I C 0.769 176.752 176.117 -0.224 0.000 1.019 230 I CA -0.596 60.530 61.300 -0.290 0.000 1.302 230 I CB 0.727 38.398 38.000 -0.547 0.000 1.401 230 I HN 0.676 nan 8.210 nan 0.000 0.485 231 N N 8.532 127.123 118.700 -0.181 0.000 2.447 231 N HA 0.052 4.792 4.740 0.000 0.000 0.263 231 N C -1.682 173.774 175.510 -0.090 0.000 1.226 231 N CA -0.928 52.059 53.050 -0.105 0.000 0.906 231 N CB 0.753 39.199 38.487 -0.069 0.000 1.060 231 N HN 0.455 nan 8.380 nan 0.000 0.468 232 P HA 0.071 nan 4.420 nan 0.000 0.257 232 P C -0.282 177.028 177.300 0.017 0.000 1.281 232 P CA 0.290 63.389 63.100 -0.002 0.000 0.826 232 P CB 0.377 32.076 31.700 -0.001 0.000 1.237 233 D N 1.591 121.994 120.400 0.005 0.000 2.154 233 D HA -0.222 4.418 4.640 0.000 0.000 0.190 233 D C 1.792 178.102 176.300 0.017 0.000 1.003 233 D CA 1.766 55.772 54.000 0.009 0.000 0.849 233 D CB -0.466 40.335 40.800 0.002 0.000 0.942 233 D HN 0.247 nan 8.370 nan 0.000 0.446 234 K N -0.236 120.181 120.400 0.028 0.000 2.103 234 K HA 0.079 4.399 4.320 0.000 0.000 0.204 234 K C 2.181 178.781 176.600 0.001 0.000 1.052 234 K CA 0.386 56.682 56.287 0.014 0.000 0.945 234 K CB -0.068 32.452 32.500 0.034 0.000 0.722 234 K HN 0.113 nan 8.250 nan 0.000 0.443 235 L N 0.637 121.886 121.223 0.043 0.000 2.131 235 L HA -0.160 4.180 4.340 0.000 0.000 0.210 235 L C 2.160 179.051 176.870 0.035 0.000 1.092 235 L CA 1.003 55.867 54.840 0.040 0.000 0.759 235 L CB -0.300 41.813 42.059 0.091 0.000 0.903 235 L HN 0.189 nan 8.230 nan 0.000 0.435 236 I N -0.600 119.991 120.570 0.035 0.000 2.202 236 I HA -0.258 3.913 4.170 0.000 0.000 0.242 236 I C 2.592 178.738 176.117 0.048 0.000 1.091 236 I CA 1.113 62.437 61.300 0.039 0.000 1.368 236 I CB -0.245 37.773 38.000 0.030 0.000 1.058 236 I HN 0.127 nan 8.210 nan 0.000 0.410 237 K N 0.336 120.754 120.400 0.031 0.000 2.063 237 K HA -0.184 4.136 4.320 0.000 0.000 0.208 237 K C 2.123 178.761 176.600 0.063 0.000 1.048 237 K CA 1.685 57.994 56.287 0.036 0.000 0.928 237 K CB -0.329 32.173 32.500 0.004 0.000 0.713 237 K HN 0.359 nan 8.250 nan 0.000 0.442 238 M N 0.185 119.791 119.600 0.010 0.000 2.086 238 M HA -0.152 4.329 4.480 0.000 0.000 0.261 238 M C 2.391 178.877 176.300 0.310 0.000 1.067 238 M CA 1.424 56.747 55.300 0.038 0.000 1.116 238 M CB -0.303 32.126 32.600 -0.285 0.000 1.348 238 M HN 0.058 nan 8.290 nan 0.000 0.407 239 R N 0.721 121.337 120.500 0.193 0.000 2.096 239 R HA -0.166 4.174 4.340 0.000 0.000 0.235 239 R C 0.778 177.183 176.300 0.175 0.000 1.127 239 R CA 1.831 58.041 56.100 0.185 0.000 0.968 239 R CB -0.479 29.884 30.300 0.105 0.000 0.861 239 R HN 0.295 nan 8.270 nan 0.000 0.440 240 D N -0.013 120.477 120.400 0.150 0.000 2.363 240 D HA -0.055 4.586 4.640 0.000 0.000 0.220 240 D C 1.618 178.028 176.300 0.183 0.000 0.994 240 D CA 1.086 55.166 54.000 0.133 0.000 0.890 240 D CB 0.274 41.132 40.800 0.096 0.000 0.906 240 D HN 0.375 nan 8.370 nan 0.000 0.530 241 S N -0.681 115.186 115.700 0.278 0.000 2.486 241 S HA 0.032 4.502 4.470 0.000 0.000 0.220 241 S C 0.887 175.747 174.600 0.434 0.000 1.011 241 S CA -0.325 58.108 58.200 0.388 0.000 0.921 241 S CB 0.195 63.698 63.200 0.505 0.000 0.785 241 S HN -0.072 nan 8.310 nan 0.000 0.517 242 L N 3.472 124.894 121.223 0.330 0.000 2.467 242 L HA 0.446 4.787 4.340 0.000 0.000 0.270 242 L C -1.840 175.049 176.870 0.032 0.000 1.205 242 L CA -1.452 53.464 54.840 0.126 0.000 0.828 242 L CB -0.583 41.515 42.059 0.065 0.000 1.101 242 L HN 0.239 nan 8.230 nan 0.000 0.479 243 P HA 0.494 nan 4.420 nan 0.000 0.286 243 P C -2.838 174.353 177.300 -0.181 0.000 1.292 243 P CA -1.948 61.062 63.100 -0.150 0.000 0.842 243 P CB 0.573 32.019 31.700 -0.424 0.000 1.207 244 P HA 0.106 nan 4.420 nan 0.000 0.272 244 P C -0.301 176.895 177.300 -0.173 0.000 1.240 244 P CA 0.067 63.093 63.100 -0.122 0.000 0.791 244 P CB 0.241 31.892 31.700 -0.081 0.000 0.978 245 D N -0.389 119.932 120.400 -0.132 0.000 2.400 245 D HA 0.251 4.891 4.640 0.000 0.000 0.238 245 D C 1.599 177.819 176.300 -0.133 0.000 1.157 245 D CA 1.690 55.612 54.000 -0.129 0.000 0.889 245 D CB -0.190 40.560 40.800 -0.082 0.000 1.199 245 D HN 0.695 nan 8.370 nan 0.000 0.436 246 G N 1.329 110.047 108.800 -0.138 0.000 2.184 246 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 246 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 246 G C 0.604 175.397 174.900 -0.178 0.000 0.975 246 G CA 0.582 45.603 45.100 -0.131 0.000 0.642 246 G HN 0.601 nan 8.290 nan 0.000 0.536 247 T N 0.581 114.974 114.554 -0.269 0.000 2.928 247 T HA 0.417 4.767 4.350 0.000 0.000 0.305 247 T C 0.442 174.902 174.700 -0.401 0.000 1.035 247 T CA 0.775 62.645 62.100 -0.383 0.000 1.145 247 T CB 1.898 70.381 68.868 -0.641 0.000 0.963 247 T HN 1.496 nan 8.240 nan 0.000 0.545 248 V N 3.591 123.332 119.914 -0.288 0.000 2.443 248 V HA 0.694 4.814 4.120 0.000 0.000 0.293 248 V C -1.595 174.510 176.094 0.018 0.000 1.021 248 V CA -0.879 61.325 62.300 -0.160 0.000 0.848 248 V CB 1.095 32.872 31.823 -0.076 0.000 0.998 248 V HN 0.786 nan 8.190 nan 0.000 0.424 249 W N 3.650 124.939 121.300 -0.019 0.000 2.639 249 W HA 0.579 5.239 4.660 0.001 0.000 0.347 249 W C 0.123 176.661 176.519 0.031 0.000 1.067 249 W CA -0.815 56.542 57.345 0.020 0.000 1.218 249 W CB 1.867 31.367 29.460 0.067 0.000 1.393 249 W HN 0.873 nan 8.180 nan 0.000 0.557 250 D N -0.191 120.368 120.400 0.264 0.000 2.398 250 D HA 0.068 4.709 4.640 0.000 0.000 0.247 250 D C 0.968 177.372 176.300 0.174 0.000 1.227 250 D CA -0.066 54.027 54.000 0.155 0.000 0.980 250 D CB 0.312 41.169 40.800 0.095 0.000 1.106 250 D HN 0.175 nan 8.370 nan 0.000 0.493 251 T N 0.604 115.236 114.554 0.131 0.000 2.580 251 T HA -0.201 4.150 4.350 0.000 0.000 0.265 251 T C 1.940 176.737 174.700 0.162 0.000 1.063 251 T CA 2.676 64.868 62.100 0.152 0.000 1.170 251 T CB -0.690 68.240 68.868 0.103 0.000 0.863 251 T HN 0.643 nan 8.240 nan 0.000 0.418 252 A N 1.597 124.471 122.820 0.089 0.000 1.917 252 A HA -0.214 4.107 4.320 0.000 0.000 0.219 252 A C 2.248 179.835 177.584 0.005 0.000 1.182 252 A CA 2.388 54.452 52.037 0.045 0.000 0.633 252 A CB -0.623 18.387 19.000 0.015 0.000 0.819 252 A HN 0.355 nan 8.150 nan 0.000 0.448 253 R N -1.340 119.138 120.500 -0.037 0.000 2.073 253 R HA -0.162 4.178 4.340 0.000 0.000 0.234 253 R C 1.988 178.148 176.300 -0.233 0.000 1.134 253 R CA 2.170 58.122 56.100 -0.248 0.000 0.952 253 R CB -1.138 28.911 30.300 -0.418 0.000 0.850 253 R HN 0.616 nan 8.270 nan 0.000 0.433 254 Y N 1.173 121.467 120.300 -0.011 0.000 2.181 254 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 254 Y C 1.912 177.976 175.900 0.273 0.000 1.146 254 Y CA 2.019 60.285 58.100 0.277 0.000 1.164 254 Y CB -0.054 38.622 38.460 0.359 0.000 0.982 254 Y HN 0.206 nan 8.280 nan 0.000 0.515 255 Q N -0.055 119.861 119.800 0.193 0.000 2.170 255 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 255 Q C 2.513 178.495 176.000 -0.030 0.000 0.976 255 Q CA 1.243 57.087 55.803 0.069 0.000 0.858 255 Q CB -0.415 28.388 28.738 0.107 0.000 0.907 255 Q HN 0.637 nan 8.270 nan 0.000 0.433 256 A N 0.699 123.496 122.820 -0.037 0.000 1.877 256 A HA -0.187 4.133 4.320 0.000 0.000 0.216 256 A C 1.785 179.340 177.584 -0.047 0.000 1.186 256 A CA 1.274 53.274 52.037 -0.061 0.000 0.620 256 A CB -1.030 17.910 19.000 -0.099 0.000 0.822 256 A HN 0.631 nan 8.150 nan 0.000 0.443 257 W N 1.213 122.365 121.300 -0.246 0.000 2.381 257 W HA -0.173 4.487 4.660 0.000 0.000 0.301 257 W C 1.802 178.249 176.519 -0.120 0.000 1.205 257 W CA 1.664 58.913 57.345 -0.159 0.000 1.285 257 W CB -0.256 29.137 29.460 -0.111 0.000 1.133 257 W HN 0.393 nan 8.180 nan 0.000 0.521 258 N N -0.155 118.330 118.700 -0.360 0.000 2.104 258 N HA -0.183 4.557 4.740 0.000 0.000 0.190 258 N C 1.630 176.918 175.510 -0.370 0.000 1.024 258 N CA 2.554 55.245 53.050 -0.599 0.000 0.853 258 N CB -0.780 37.474 38.487 -0.388 0.000 1.008 258 N HN 0.163 nan 8.380 nan 0.000 0.424 259 T N -0.003 114.419 114.554 -0.219 0.000 2.746 259 T HA -0.037 4.313 4.350 0.000 0.000 0.267 259 T C 1.817 176.428 174.700 -0.148 0.000 1.039 259 T CA 1.490 63.507 62.100 -0.140 0.000 1.142 259 T CB -0.521 68.296 68.868 -0.084 0.000 0.866 259 T HN 0.415 nan 8.240 nan 0.000 0.444 260 A N 0.735 123.455 122.820 -0.168 0.000 1.873 260 A HA 0.033 4.353 4.320 0.000 0.000 0.215 260 A C 2.021 179.501 177.584 -0.175 0.000 1.186 260 A CA 1.154 53.110 52.037 -0.135 0.000 0.616 260 A CB -1.000 17.949 19.000 -0.085 0.000 0.823 260 A HN 0.438 nan 8.150 nan 0.000 0.442 261 F N 1.283 120.918 119.950 -0.526 0.000 2.069 261 F HA -0.174 4.353 4.527 0.000 0.000 0.298 261 F C 2.674 178.269 175.800 -0.343 0.000 1.113 261 F CA 2.075 59.748 58.000 -0.545 0.000 1.214 261 F CB -0.273 38.060 39.000 -1.113 0.000 0.978 261 F HN 0.194 nan 8.300 nan 0.000 0.474 262 S N -0.167 115.437 115.700 -0.159 0.000 2.419 262 S HA -0.106 4.365 4.470 0.000 0.000 0.233 262 S C 2.248 176.782 174.600 -0.110 0.000 1.016 262 S CA 0.912 59.040 58.200 -0.120 0.000 0.974 262 S CB -0.992 62.150 63.200 -0.097 0.000 0.786 262 S HN 0.600 nan 8.310 nan 0.000 0.492 263 G N 1.151 109.881 108.800 -0.118 0.000 2.408 263 G HA2 -0.173 3.788 3.960 0.000 0.000 0.217 263 G HA3 -0.173 3.788 3.960 0.000 0.000 0.217 263 G C 1.418 176.270 174.900 -0.079 0.000 1.150 263 G CA 0.415 45.468 45.100 -0.079 0.000 0.776 263 G HN 0.356 nan 8.290 nan 0.000 0.542 264 Q N 0.280 119.994 119.800 -0.144 0.000 2.083 264 Q HA -0.011 4.330 4.340 0.000 0.000 0.198 264 Q C 2.392 178.335 176.000 -0.095 0.000 0.969 264 Q CA 1.047 56.766 55.803 -0.139 0.000 0.838 264 Q CB -0.364 28.233 28.738 -0.235 0.000 0.900 264 Q HN 0.556 nan 8.270 nan 0.000 0.436 265 K N 0.883 121.201 120.400 -0.137 0.000 2.063 265 K HA -0.187 4.133 4.320 0.000 0.000 0.208 265 K C 1.187 177.900 176.600 0.190 0.000 1.048 265 K CA 1.594 57.891 56.287 0.017 0.000 0.928 265 K CB 0.116 32.569 32.500 -0.079 0.000 0.713 265 K HN 0.024 nan 8.250 nan 0.000 0.442 266 D N 0.620 121.078 120.400 0.096 0.000 2.178 266 D HA -0.123 4.517 4.640 0.000 0.000 0.201 266 D C 1.643 178.002 176.300 0.099 0.000 0.980 266 D CA 0.804 54.878 54.000 0.123 0.000 0.842 266 D CB -0.304 40.529 40.800 0.056 0.000 0.948 266 D HN 0.237 nan 8.370 nan 0.000 0.472 267 N N 0.400 119.132 118.700 0.054 0.000 2.188 267 N HA -0.053 4.687 4.740 0.000 0.000 0.184 267 N C 1.994 177.535 175.510 0.052 0.000 1.018 267 N CA 0.379 53.451 53.050 0.037 0.000 0.858 267 N CB -0.161 38.334 38.487 0.013 0.000 0.989 267 N HN 0.286 nan 8.380 nan 0.000 0.426 268 I N 1.012 121.631 120.570 0.082 0.000 2.286 268 I HA -0.264 3.906 4.170 0.000 0.000 0.248 268 I C 2.523 178.644 176.117 0.006 0.000 1.115 268 I CA 0.983 62.333 61.300 0.084 0.000 1.392 268 I CB -0.245 37.821 38.000 0.111 0.000 1.065 268 I HN 0.225 nan 8.210 nan 0.000 0.418 269 Q N 1.058 120.898 119.800 0.065 0.000 2.124 269 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 269 Q C 1.856 177.834 176.000 -0.035 0.000 0.977 269 Q CA 1.564 57.385 55.803 0.030 0.000 0.850 269 Q CB 0.088 28.982 28.738 0.260 0.000 0.901 269 Q HN 0.491 nan 8.270 nan 0.000 0.429 270 N N 1.024 119.726 118.700 0.004 0.000 2.142 270 N HA -0.125 4.616 4.740 0.000 0.000 0.186 270 N C 1.182 176.667 175.510 -0.043 0.000 1.023 270 N CA 1.357 54.401 53.050 -0.010 0.000 0.852 270 N CB -0.344 38.149 38.487 0.009 0.000 0.998 270 N HN 0.298 nan 8.380 nan 0.000 0.424 271 D N 0.631 121.005 120.400 -0.043 0.000 2.087 271 D HA -0.102 4.538 4.640 0.000 0.000 0.192 271 D C 2.112 178.348 176.300 -0.106 0.000 0.993 271 D CA 0.804 54.776 54.000 -0.046 0.000 0.828 271 D CB -0.542 40.255 40.800 -0.005 0.000 0.968 271 D HN -0.020 nan 8.370 nan 0.000 0.448 272 V N 0.729 120.503 119.914 -0.234 0.000 2.287 272 V HA -0.287 3.833 4.120 0.000 0.000 0.248 272 V C 2.600 178.528 176.094 -0.277 0.000 1.053 272 V CA 1.889 63.948 62.300 -0.402 0.000 1.027 272 V CB -0.582 30.599 31.823 -1.071 0.000 0.646 272 V HN 0.146 nan 8.190 nan 0.000 0.447 273 Q N 0.155 119.824 119.800 -0.218 0.000 2.077 273 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 273 Q C 2.187 178.156 176.000 -0.051 0.000 0.989 273 Q CA 2.859 58.598 55.803 -0.106 0.000 0.853 273 Q CB -0.679 28.028 28.738 -0.051 0.000 0.907 273 Q HN 0.649 nan 8.270 nan 0.000 0.418 274 T N 0.930 115.460 114.554 -0.040 0.000 2.684 274 T HA -0.133 4.217 4.350 0.000 0.000 0.267 274 T C 1.504 176.218 174.700 0.023 0.000 1.036 274 T CA 1.257 63.353 62.100 -0.006 0.000 1.148 274 T CB -0.255 68.610 68.868 -0.005 0.000 0.863 274 T HN 0.147 nan 8.240 nan 0.000 0.436 275 L N 1.020 122.252 121.223 0.015 0.000 2.083 275 L HA -0.046 4.295 4.340 0.000 0.000 0.209 275 L C 2.668 179.608 176.870 0.116 0.000 1.083 275 L CA 1.306 56.192 54.840 0.076 0.000 0.752 275 L CB -1.538 40.539 42.059 0.031 0.000 0.899 275 L HN 0.185 nan 8.230 nan 0.000 0.433 276 V N -0.225 119.713 119.914 0.040 0.000 2.295 276 V HA -0.273 3.847 4.120 0.000 0.000 0.246 276 V C 2.438 178.610 176.094 0.129 0.000 1.049 276 V CA 1.524 63.870 62.300 0.077 0.000 1.024 276 V CB -0.477 31.343 31.823 -0.004 0.000 0.648 276 V HN 0.457 nan 8.190 nan 0.000 0.447 277 E N -0.071 120.172 120.200 0.072 0.000 2.118 277 E HA -0.245 4.105 4.350 0.000 0.000 0.195 277 E C 2.273 178.917 176.600 0.074 0.000 0.992 277 E CA 1.252 57.687 56.400 0.058 0.000 0.804 277 E CB -0.172 29.544 29.700 0.027 0.000 0.741 277 E HN 0.576 nan 8.360 nan 0.000 0.458 278 K N -0.004 120.458 120.400 0.103 0.000 2.097 278 K HA -0.171 4.150 4.320 0.000 0.000 0.205 278 K C 2.101 178.707 176.600 0.010 0.000 1.050 278 K CA 1.176 57.538 56.287 0.126 0.000 0.938 278 K CB -0.203 32.443 32.500 0.242 0.000 0.718 278 K HN 0.174 nan 8.250 nan 0.000 0.442 279 Y N 1.671 121.915 120.300 -0.093 0.000 2.163 279 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 279 Y C 2.541 178.301 175.900 -0.232 0.000 1.136 279 Y CA 1.816 59.735 58.100 -0.302 0.000 1.147 279 Y CB -0.513 37.922 38.460 -0.041 0.000 0.987 279 Y HN 0.066 nan 8.280 nan 0.000 0.509 280 S N -0.772 114.824 115.700 -0.174 0.000 2.419 280 S HA -0.274 4.196 4.470 0.000 0.000 0.233 280 S C 2.178 176.664 174.600 -0.190 0.000 1.016 280 S CA 1.395 59.451 58.200 -0.239 0.000 0.974 280 S CB -1.093 62.082 63.200 -0.042 0.000 0.786 280 S HN 0.791 nan 8.310 nan 0.000 0.492 281 H N 0.155 119.105 119.070 -0.200 0.000 2.462 281 H HA 0.070 4.627 4.556 0.000 0.000 0.292 281 H C 2.222 177.438 175.328 -0.186 0.000 1.049 281 H CA 1.354 57.314 56.048 -0.148 0.000 1.334 281 H CB -0.191 29.516 29.762 -0.092 0.000 1.404 281 H HN 0.452 nan 8.280 nan 0.000 0.544 282 Q N 0.913 120.489 119.800 -0.374 0.000 2.083 282 Q HA -0.106 4.235 4.340 0.000 0.000 0.198 282 Q C 1.619 177.442 176.000 -0.295 0.000 0.969 282 Q CA 0.784 56.349 55.803 -0.395 0.000 0.838 282 Q CB 0.002 28.355 28.738 -0.642 0.000 0.900 282 Q HN 0.473 nan 8.270 nan 0.000 0.436 283 N N 0.138 118.614 118.700 -0.374 0.000 2.205 283 N HA -0.124 4.616 4.740 0.000 0.000 0.186 283 N C 1.714 177.189 175.510 -0.059 0.000 1.015 283 N CA 1.373 54.302 53.050 -0.201 0.000 0.862 283 N CB -0.368 37.938 38.487 -0.302 0.000 0.986 283 N HN 0.179 nan 8.380 nan 0.000 0.429 284 S N 0.632 116.237 115.700 -0.158 0.000 2.371 284 S HA -0.010 4.461 4.470 0.000 0.000 0.224 284 S C 1.618 176.137 174.600 -0.136 0.000 1.029 284 S CA 0.762 58.885 58.200 -0.128 0.000 0.978 284 S CB -0.108 62.993 63.200 -0.165 0.000 0.833 284 S HN 0.198 nan 8.310 nan 0.000 0.466 285 N N 0.733 119.295 118.700 -0.228 0.000 2.223 285 N HA -0.039 4.701 4.740 0.000 0.000 0.185 285 N C 1.327 176.802 175.510 -0.059 0.000 1.016 285 N CA 1.194 54.139 53.050 -0.174 0.000 0.863 285 N CB -0.681 37.677 38.487 -0.215 0.000 0.983 285 N HN 0.589 nan 8.380 nan 0.000 0.429 286 F N 1.858 121.732 119.950 -0.128 0.000 2.146 286 F HA -0.115 4.413 4.527 0.000 0.000 0.298 286 F C 1.635 177.395 175.800 -0.066 0.000 1.096 286 F CA 1.249 59.201 58.000 -0.080 0.000 1.275 286 F CB -0.114 38.842 39.000 -0.074 0.000 1.008 286 F HN -0.112 nan 8.300 nan 0.000 0.480 287 D N 0.331 120.751 120.400 0.033 0.000 2.149 287 D HA -0.181 4.459 4.640 0.000 0.000 0.198 287 D C 1.879 178.086 176.300 -0.155 0.000 0.990 287 D CA 1.157 55.127 54.000 -0.049 0.000 0.839 287 D CB -0.489 40.338 40.800 0.045 0.000 0.948 287 D HN 0.306 nan 8.370 nan 0.000 0.460 288 N N 0.488 119.108 118.700 -0.134 0.000 2.142 288 N HA -0.082 4.658 4.740 0.000 0.000 0.186 288 N C 1.987 177.398 175.510 -0.165 0.000 1.023 288 N CA 0.186 53.161 53.050 -0.124 0.000 0.852 288 N CB -0.503 37.926 38.487 -0.097 0.000 0.998 288 N HN 0.228 nan 8.380 nan 0.000 0.424 289 L N 0.754 121.845 121.223 -0.219 0.000 2.012 289 L HA -0.172 4.168 4.340 0.000 0.000 0.210 289 L C 1.989 178.692 176.870 -0.279 0.000 1.073 289 L CA 1.209 55.910 54.840 -0.233 0.000 0.748 289 L CB -0.295 41.604 42.059 -0.266 0.000 0.891 289 L HN -0.068 nan 8.230 nan 0.000 0.431 290 V N 0.129 119.780 119.914 -0.439 0.000 2.332 290 V HA -0.333 3.787 4.120 0.000 0.000 0.248 290 V C 2.537 178.511 176.094 -0.200 0.000 1.055 290 V CA 2.146 64.220 62.300 -0.377 0.000 1.038 290 V CB -0.470 31.050 31.823 -0.505 0.000 0.651 290 V HN 0.469 nan 8.190 nan 0.000 0.450 291 K N -0.202 120.098 120.400 -0.166 0.000 2.025 291 K HA -0.148 4.173 4.320 0.000 0.000 0.207 291 K C 2.110 178.658 176.600 -0.086 0.000 1.049 291 K CA 1.687 57.913 56.287 -0.102 0.000 0.933 291 K CB -0.482 31.969 32.500 -0.081 0.000 0.714 291 K HN 0.534 nan 8.250 nan 0.000 0.438 292 V N 1.124 120.982 119.914 -0.093 0.000 2.237 292 V HA -0.202 3.918 4.120 0.000 0.000 0.245 292 V C 1.991 178.045 176.094 -0.067 0.000 1.046 292 V CA 1.613 63.870 62.300 -0.072 0.000 1.007 292 V CB -0.843 30.939 31.823 -0.068 0.000 0.638 292 V HN 0.241 nan 8.190 nan 0.000 0.445 293 L N 1.950 123.124 121.223 -0.082 0.000 2.275 293 L HA 0.071 4.411 4.340 0.000 0.000 0.215 293 L C 2.595 179.430 176.870 -0.058 0.000 1.119 293 L CA 2.140 56.940 54.840 -0.067 0.000 0.790 293 L CB -2.266 39.749 42.059 -0.074 0.000 0.919 293 L HN 0.550 nan 8.230 nan 0.000 0.443 294 S N 0.235 115.896 115.700 -0.066 0.000 2.414 294 S HA 0.034 4.504 4.470 0.000 0.000 0.227 294 S C 2.007 176.584 174.600 -0.039 0.000 1.022 294 S CA 0.674 58.843 58.200 -0.051 0.000 0.958 294 S CB -0.880 62.286 63.200 -0.056 0.000 0.797 294 S HN 0.517 nan 8.310 nan 0.000 0.493 295 G N 0.741 109.516 108.800 -0.040 0.000 2.408 295 G HA2 0.201 4.161 3.960 0.000 0.000 0.215 295 G HA3 0.201 4.161 3.960 0.000 0.000 0.215 295 G C 1.695 176.578 174.900 -0.027 0.000 1.156 295 G CA 0.577 45.658 45.100 -0.031 0.000 0.793 295 G HN 0.723 nan 8.290 nan 0.000 0.535 296 A N 0.861 123.662 122.820 -0.031 0.000 1.933 296 A HA 0.044 4.365 4.320 0.000 0.000 0.218 296 A C 2.354 179.925 177.584 -0.022 0.000 1.175 296 A CA 1.115 53.137 52.037 -0.026 0.000 0.628 296 A CB -0.331 18.652 19.000 -0.028 0.000 0.814 296 A HN 0.375 nan 8.150 nan 0.000 0.444 297 I N -0.464 120.092 120.570 -0.024 0.000 2.226 297 I HA -0.213 3.957 4.170 0.000 0.000 0.245 297 I C 2.875 178.983 176.117 -0.016 0.000 1.100 297 I CA 1.631 62.920 61.300 -0.019 0.000 1.374 297 I CB -0.235 37.752 38.000 -0.020 0.000 1.057 297 I HN 0.489 nan 8.210 nan 0.000 0.413 298 S N -0.134 115.555 115.700 -0.017 0.000 2.402 298 S HA -0.160 4.310 4.470 0.000 0.000 0.229 298 S C 2.011 176.603 174.600 -0.013 0.000 1.021 298 S CA 1.977 60.168 58.200 -0.014 0.000 0.974 298 S CB -0.303 62.889 63.200 -0.015 0.000 0.800 298 S HN 0.372 nan 8.310 nan 0.000 0.484 299 T N 2.135 116.681 114.554 -0.014 0.000 2.857 299 T HA 0.123 4.473 4.350 0.000 0.000 0.266 299 T C 0.878 175.572 174.700 -0.011 0.000 1.048 299 T CA 0.846 62.938 62.100 -0.013 0.000 1.139 299 T CB -0.219 68.641 68.868 -0.014 0.000 0.874 299 T HN 0.227 nan 8.240 nan 0.000 0.455 300 L N 1.815 123.031 121.223 -0.012 0.000 2.715 300 L HA 0.341 4.681 4.340 0.000 0.000 0.238 300 L C 0.474 177.339 176.870 -0.008 0.000 1.212 300 L CA 0.545 55.380 54.840 -0.010 0.000 1.017 300 L CB -1.259 40.794 42.059 -0.010 0.000 1.269 300 L HN 0.165 nan 8.230 nan 0.000 0.452 301 T N 0.000 114.549 114.554 -0.008 0.000 3.816 301 T HA 0.000 4.350 4.350 0.000 0.000 0.228 301 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 301 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658