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 1icu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N 1.368 121.763 120.400 -0.009 0.000 2.224 2 D HA 0.038 4.678 4.640 0.000 0.000 0.205 2 D C 1.636 177.928 176.300 -0.013 0.000 0.965 2 D CA 1.048 55.041 54.000 -0.011 0.000 0.852 2 D CB 0.295 41.088 40.800 -0.013 0.000 0.947 2 D HN 0.303 nan 8.370 nan 0.000 0.494 3 I N 0.154 120.716 120.570 -0.014 0.000 2.614 3 I HA -0.156 4.014 4.170 0.000 0.000 0.258 3 I C 1.606 177.715 176.117 -0.014 0.000 1.189 3 I CA 0.638 61.928 61.300 -0.017 0.000 1.462 3 I CB 0.011 38.001 38.000 -0.017 0.000 1.092 3 I HN -0.110 nan 8.210 nan 0.000 0.442 4 I N -0.099 120.465 120.570 -0.009 0.000 2.353 4 I HA -0.194 3.976 4.170 0.000 0.000 0.248 4 I C 2.545 178.658 176.117 -0.007 0.000 1.119 4 I CA 1.201 62.497 61.300 -0.007 0.000 1.417 4 I CB -0.806 37.192 38.000 -0.004 0.000 1.078 4 I HN 0.095 nan 8.210 nan 0.000 0.421 5 S N 0.025 115.720 115.700 -0.008 0.000 2.359 5 S HA -0.152 4.318 4.470 0.000 0.000 0.224 5 S C 2.230 176.825 174.600 -0.009 0.000 1.035 5 S CA 1.466 59.662 58.200 -0.008 0.000 1.018 5 S CB -0.530 62.665 63.200 -0.008 0.000 0.876 5 S HN 0.274 nan 8.310 nan 0.000 0.448 6 V N 2.150 122.056 119.914 -0.014 0.000 2.332 6 V HA -0.230 3.890 4.120 0.000 0.000 0.248 6 V C 2.673 178.757 176.094 -0.018 0.000 1.055 6 V CA 1.771 64.060 62.300 -0.019 0.000 1.038 6 V CB -1.280 30.526 31.823 -0.030 0.000 0.651 6 V HN 0.560 nan 8.190 nan 0.000 0.450 7 A N -0.449 122.362 122.820 -0.015 0.000 1.930 7 A HA -0.094 4.226 4.320 0.000 0.000 0.217 7 A C 2.167 179.748 177.584 -0.004 0.000 1.175 7 A CA 1.591 53.621 52.037 -0.011 0.000 0.627 7 A CB -0.449 18.546 19.000 -0.008 0.000 0.815 7 A HN 0.527 nan 8.150 nan 0.000 0.443 8 L N -1.421 119.800 121.223 -0.003 0.000 2.341 8 L HA -0.034 4.306 4.340 0.000 0.000 0.214 8 L C 2.240 179.111 176.870 0.001 0.000 1.115 8 L CA 0.987 55.827 54.840 0.000 0.000 0.820 8 L CB -0.175 41.883 42.059 -0.002 0.000 0.944 8 L HN 0.329 nan 8.230 nan 0.000 0.452 9 K N -0.533 119.868 120.400 0.002 0.000 2.308 9 K HA 0.052 4.372 4.320 0.000 0.000 0.197 9 K C 1.066 177.684 176.600 0.030 0.000 1.049 9 K CA -0.275 56.015 56.287 0.006 0.000 0.991 9 K CB 0.318 32.819 32.500 0.002 0.000 0.836 9 K HN 0.087 nan 8.250 nan 0.000 0.500 10 R N 2.233 122.746 120.500 0.021 0.000 2.756 10 R HA -0.047 4.293 4.340 0.000 0.000 0.264 10 R C -0.589 175.753 176.300 0.069 0.000 1.026 10 R CA 0.783 56.894 56.100 0.019 0.000 1.121 10 R CB 0.322 30.604 30.300 -0.029 0.000 0.999 10 R HN 0.250 nan 8.270 nan 0.000 0.449 11 H N -1.113 117.901 119.070 -0.093 0.000 2.981 11 H HA 0.209 4.765 4.556 0.000 0.000 0.327 11 H C -1.674 173.591 175.328 -0.106 0.000 1.342 11 H CA -0.744 55.245 56.048 -0.098 0.000 1.123 11 H CB 1.029 30.713 29.762 -0.130 0.000 1.851 11 H HN 0.444 nan 8.280 nan 0.000 0.531 12 S N 1.421 117.012 115.700 -0.181 0.000 2.422 12 S HA 0.186 4.656 4.470 0.000 0.000 0.283 12 S C -0.192 174.230 174.600 -0.295 0.000 1.163 12 S CA -0.299 57.773 58.200 -0.213 0.000 1.054 12 S CB 0.059 63.232 63.200 -0.044 0.000 0.967 12 S HN 0.514 nan 8.310 nan 0.000 0.499 13 T N 5.045 119.304 114.554 -0.492 0.000 2.834 13 T HA 0.108 4.458 4.350 0.000 0.000 0.298 13 T C 1.183 175.674 174.700 -0.348 0.000 0.966 13 T CA -0.319 61.479 62.100 -0.505 0.000 1.141 13 T CB 0.458 68.803 68.868 -0.873 0.000 0.905 13 T HN 0.388 nan 8.240 nan 0.000 0.535 14 K N 1.258 121.454 120.400 -0.339 0.000 2.352 14 K HA 0.376 4.696 4.320 0.000 0.000 0.194 14 K C 0.515 177.028 176.600 -0.144 0.000 1.038 14 K CA 0.112 56.238 56.287 -0.270 0.000 1.023 14 K CB 0.702 32.823 32.500 -0.632 0.000 0.840 14 K HN 0.648 nan 8.250 nan 0.000 0.519 15 A N 0.859 123.550 122.820 -0.215 0.000 2.488 15 A HA 0.648 4.968 4.320 0.000 0.000 0.295 15 A C -1.362 176.135 177.584 -0.146 0.000 1.045 15 A CA -0.705 51.302 52.037 -0.050 0.000 0.703 15 A CB 0.660 19.669 19.000 0.014 0.000 1.271 15 A HN 0.006 nan 8.150 nan 0.000 0.400 16 F N 0.928 120.907 119.950 0.049 0.000 2.470 16 F HA 0.450 4.977 4.527 0.000 0.000 0.329 16 F C 0.508 176.336 175.800 0.046 0.000 1.072 16 F CA -0.364 57.670 58.000 0.056 0.000 0.989 16 F CB 1.510 40.531 39.000 0.036 0.000 1.193 16 F HN 0.558 nan 8.300 nan 0.000 0.481 17 D N 1.644 122.183 120.400 0.231 0.000 2.365 17 D HA 0.269 4.909 4.640 0.000 0.000 0.237 17 D C 0.788 177.173 176.300 0.141 0.000 1.190 17 D CA 0.036 54.114 54.000 0.131 0.000 0.867 17 D CB 1.465 42.306 40.800 0.068 0.000 1.050 17 D HN 0.643 nan 8.370 nan 0.000 0.491 18 A N 3.007 125.890 122.820 0.106 0.000 2.178 18 A HA -0.148 4.172 4.320 0.000 0.000 0.218 18 A C 1.936 179.553 177.584 0.055 0.000 1.157 18 A CA 1.599 53.680 52.037 0.073 0.000 0.689 18 A CB -0.250 18.781 19.000 0.052 0.000 0.787 18 A HN 0.549 nan 8.150 nan 0.000 0.465 19 S N -1.188 114.543 115.700 0.051 0.000 2.548 19 S HA 0.164 4.634 4.470 0.000 0.000 0.215 19 S C 0.559 175.183 174.600 0.039 0.000 0.976 19 S CA -0.189 58.031 58.200 0.033 0.000 0.908 19 S CB -0.019 63.191 63.200 0.016 0.000 0.781 19 S HN 0.464 nan 8.310 nan 0.000 0.519 20 K N 1.810 122.253 120.400 0.073 0.000 2.240 20 K HA 0.456 4.776 4.320 0.000 0.000 0.271 20 K C -0.646 176.063 176.600 0.182 0.000 1.018 20 K CA -0.593 55.754 56.287 0.100 0.000 0.874 20 K CB 0.985 33.544 32.500 0.097 0.000 1.098 20 K HN 0.059 nan 8.250 nan 0.000 0.458 21 K N 2.201 122.695 120.400 0.158 0.000 2.350 21 K HA 0.401 4.721 4.320 0.000 0.000 0.241 21 K C -0.262 176.445 176.600 0.178 0.000 0.994 21 K CA -1.203 55.184 56.287 0.166 0.000 0.839 21 K CB 1.362 33.931 32.500 0.115 0.000 1.244 21 K HN 0.233 nan 8.250 nan 0.000 0.443 22 L N 1.301 122.610 121.223 0.142 0.000 2.467 22 L HA 0.110 4.450 4.340 0.000 0.000 0.270 22 L C 1.039 177.930 176.870 0.036 0.000 1.205 22 L CA 0.499 55.358 54.840 0.031 0.000 0.828 22 L CB 0.183 42.119 42.059 -0.206 0.000 1.101 22 L HN 0.783 nan 8.230 nan 0.000 0.479 23 T N -0.129 114.431 114.554 0.011 0.000 2.868 23 T HA 0.272 4.622 4.350 0.000 0.000 0.292 23 T C -1.736 172.953 174.700 -0.018 0.000 1.028 23 T CA -1.436 60.668 62.100 0.007 0.000 1.059 23 T CB 0.904 69.772 68.868 0.000 0.000 0.991 23 T HN 0.534 nan 8.240 nan 0.000 0.531 24 P HA -0.126 nan 4.420 nan 0.000 0.219 24 P C 1.238 178.518 177.300 -0.033 0.000 1.146 24 P CA 1.065 64.160 63.100 -0.009 0.000 0.808 24 P CB 0.183 31.886 31.700 0.004 0.000 0.779 25 E N 0.547 120.727 120.200 -0.033 0.000 2.072 25 E HA -0.208 4.142 4.350 0.000 0.000 0.191 25 E C 2.145 178.706 176.600 -0.065 0.000 0.985 25 E CA 1.008 57.383 56.400 -0.042 0.000 0.801 25 E CB -0.266 29.413 29.700 -0.034 0.000 0.750 25 E HN 0.240 nan 8.360 nan 0.000 0.452 26 Q N 0.023 119.777 119.800 -0.077 0.000 2.084 26 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 26 Q C 2.230 178.131 176.000 -0.166 0.000 0.978 26 Q CA 1.313 57.048 55.803 -0.113 0.000 0.844 26 Q CB -0.156 28.516 28.738 -0.110 0.000 0.898 26 Q HN 0.362 nan 8.270 nan 0.000 0.426 27 A N 1.017 123.717 122.820 -0.199 0.000 1.972 27 A HA -0.247 4.073 4.320 0.000 0.000 0.219 27 A C 1.953 179.453 177.584 -0.140 0.000 1.169 27 A CA 1.764 53.639 52.037 -0.269 0.000 0.635 27 A CB -0.364 18.519 19.000 -0.196 0.000 0.810 27 A HN 0.281 nan 8.150 nan 0.000 0.446 28 E N 0.071 120.217 120.200 -0.091 0.000 2.072 28 E HA -0.142 4.208 4.350 0.000 0.000 0.190 28 E C 2.087 178.647 176.600 -0.068 0.000 0.982 28 E CA 1.553 57.916 56.400 -0.063 0.000 0.803 28 E CB -0.386 29.288 29.700 -0.044 0.000 0.755 28 E HN 0.696 nan 8.360 nan 0.000 0.453 29 Q N -0.000 119.752 119.800 -0.080 0.000 2.124 29 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 29 Q C 2.398 178.352 176.000 -0.077 0.000 0.977 29 Q CA 1.757 57.513 55.803 -0.079 0.000 0.850 29 Q CB -0.395 28.289 28.738 -0.090 0.000 0.901 29 Q HN 0.602 nan 8.270 nan 0.000 0.429 30 I N -2.068 118.450 120.570 -0.086 0.000 2.676 30 I HA -0.153 4.017 4.170 0.000 0.000 0.259 30 I C 1.663 177.780 176.117 -0.000 0.000 1.194 30 I CA 1.143 62.438 61.300 -0.010 0.000 1.473 30 I CB -0.138 37.873 38.000 0.019 0.000 1.096 30 I HN -0.040 nan 8.210 nan 0.000 0.443 31 K N 1.070 121.417 120.400 -0.087 0.000 2.116 31 K HA -0.017 4.304 4.320 0.000 0.000 0.203 31 K C 2.070 178.600 176.600 -0.117 0.000 1.052 31 K CA 1.691 57.883 56.287 -0.159 0.000 0.952 31 K CB -0.187 32.239 32.500 -0.123 0.000 0.729 31 K HN 0.337 nan 8.250 nan 0.000 0.446 32 T N 2.180 116.715 114.554 -0.031 0.000 2.777 32 T HA -0.073 4.277 4.350 0.000 0.000 0.266 32 T C 1.862 176.618 174.700 0.093 0.000 1.040 32 T CA 0.888 63.030 62.100 0.070 0.000 1.141 32 T CB -0.130 68.749 68.868 0.019 0.000 0.868 32 T HN 0.098 nan 8.240 nan 0.000 0.444 33 L N 0.248 121.484 121.223 0.021 0.000 2.042 33 L HA -0.107 4.233 4.340 0.000 0.000 0.210 33 L C 2.386 179.245 176.870 -0.019 0.000 1.076 33 L CA 0.803 55.673 54.840 0.049 0.000 0.749 33 L CB -0.503 41.605 42.059 0.083 0.000 0.893 33 L HN 0.221 nan 8.230 nan 0.000 0.432 34 L N -0.325 120.762 121.223 -0.227 0.000 2.017 34 L HA -0.265 4.075 4.340 0.000 0.000 0.208 34 L C 2.612 179.118 176.870 -0.607 0.000 1.073 34 L CA 1.775 56.163 54.840 -0.755 0.000 0.745 34 L CB -1.035 40.183 42.059 -1.402 0.000 0.894 34 L HN 0.358 nan 8.230 nan 0.000 0.432 35 Q N -1.579 118.036 119.800 -0.307 0.000 2.079 35 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 35 Q C 1.484 177.426 176.000 -0.096 0.000 0.974 35 Q CA 1.602 57.329 55.803 -0.126 0.000 0.840 35 Q CB -0.142 28.528 28.738 -0.113 0.000 0.898 35 Q HN 0.522 nan 8.270 nan 0.000 0.430 36 Y N 0.583 120.898 120.300 0.025 0.000 2.462 36 Y HA 0.203 4.753 4.550 0.000 0.000 0.293 36 Y C 0.639 176.606 175.900 0.111 0.000 1.195 36 Y CA -0.092 58.054 58.100 0.078 0.000 1.276 36 Y CB 0.416 38.897 38.460 0.034 0.000 1.082 36 Y HN -0.006 nan 8.280 nan 0.000 0.514 37 S N 2.489 118.306 115.700 0.196 0.000 2.572 37 S HA 0.166 4.636 4.470 0.000 0.000 0.279 37 S C -1.999 172.813 174.600 0.353 0.000 1.341 37 S CA -1.377 56.949 58.200 0.209 0.000 1.043 37 S CB 0.417 63.658 63.200 0.069 0.000 0.887 37 S HN 0.112 nan 8.310 nan 0.000 0.516 38 P HA 0.381 nan 4.420 nan 0.000 0.277 38 P C -1.180 176.292 177.300 0.286 0.000 1.271 38 P CA -0.459 62.783 63.100 0.236 0.000 0.795 38 P CB 0.924 32.717 31.700 0.155 0.000 1.101 39 S N -2.210 113.577 115.700 0.145 0.000 2.565 39 S HA 0.251 4.721 4.470 0.000 0.000 0.274 39 S C -0.639 173.952 174.600 -0.015 0.000 1.144 39 S CA -0.866 57.355 58.200 0.035 0.000 0.849 39 S CB 0.534 63.628 63.200 -0.176 0.000 1.103 39 S HN 0.427 nan 8.310 nan 0.000 0.455 40 S N 2.090 117.760 115.700 -0.049 0.000 2.546 40 S HA 0.350 4.820 4.470 0.000 0.000 0.290 40 S C 1.391 176.039 174.600 0.081 0.000 1.262 40 S CA 1.276 59.506 58.200 0.049 0.000 1.083 40 S CB -1.046 62.264 63.200 0.184 0.000 0.859 40 S HN 2.474 nan 8.310 nan 0.000 0.495 41 T N 2.069 116.687 114.554 0.108 0.000 5.060 41 T HA -0.326 4.024 4.350 0.000 0.000 0.309 41 T C 0.351 175.110 174.700 0.098 0.000 1.248 41 T CA 1.607 63.794 62.100 0.146 0.000 2.322 41 T CB -2.691 66.345 68.868 0.280 0.000 1.982 41 T HN 1.330 nan 8.240 nan 0.000 0.955 42 N N -0.276 118.446 118.700 0.037 0.000 2.747 42 N HA -0.236 4.504 4.740 0.000 0.000 0.249 42 N C 1.046 176.525 175.510 -0.050 0.000 1.107 42 N CA 2.077 55.126 53.050 -0.002 0.000 0.707 42 N CB -1.511 36.993 38.487 0.029 0.000 1.054 42 N HN 1.270 nan 8.380 nan 0.000 0.555 43 S N -0.724 114.922 115.700 -0.089 0.000 2.419 43 S HA -0.177 4.293 4.470 0.000 0.000 0.233 43 S C 0.711 175.208 174.600 -0.173 0.000 1.016 43 S CA 1.162 59.314 58.200 -0.080 0.000 0.974 43 S CB -0.305 62.795 63.200 -0.167 0.000 0.786 43 S HN 0.537 nan 8.310 nan 0.000 0.492 44 Q N 1.509 120.961 119.800 -0.580 0.000 2.417 44 Q HA -0.116 4.224 4.340 0.000 0.000 0.350 44 Q C -2.230 173.200 176.000 -0.950 0.000 1.364 44 Q CA 0.480 55.520 55.803 -1.271 0.000 1.024 44 Q CB -1.595 26.821 28.738 -0.536 0.000 1.235 44 Q HN 0.597 nan 8.270 nan 0.000 0.388 45 P HA 0.028 nan 4.420 nan 0.000 0.218 45 P C -0.965 176.154 177.300 -0.302 0.000 1.793 45 P CA 0.309 63.073 63.100 -0.559 0.000 0.941 45 P CB -0.692 30.706 31.700 -0.504 0.000 1.919 46 W N -0.280 120.969 121.300 -0.085 0.000 3.042 46 W HA 0.692 5.352 4.660 0.000 0.000 0.342 46 W C -1.779 174.509 176.519 -0.385 0.000 1.240 46 W CA -1.460 55.743 57.345 -0.237 0.000 1.166 46 W CB 0.214 29.439 29.460 -0.392 0.000 1.469 46 W HN 0.023 nan 8.180 nan 0.000 0.579 47 H N -0.084 118.666 119.070 -0.534 0.000 2.974 47 H HA 0.671 5.227 4.556 0.000 0.000 0.366 47 H C -1.896 172.838 175.328 -0.990 0.000 1.155 47 H CA -1.143 54.435 56.048 -0.784 0.000 1.186 47 H CB 1.486 30.592 29.762 -1.094 0.000 1.799 47 H HN 0.303 nan 8.280 nan 0.000 0.541 48 F N 4.176 123.658 119.950 -0.779 0.000 2.532 48 F HA 0.466 4.994 4.527 0.000 0.000 0.321 48 F C -0.571 174.876 175.800 -0.588 0.000 1.089 48 F CA -0.988 56.604 58.000 -0.680 0.000 0.926 48 F CB 1.482 40.026 39.000 -0.760 0.000 1.168 48 F HN 0.277 nan 8.300 nan 0.000 0.459 49 I N 3.958 124.333 120.570 -0.324 0.000 2.382 49 I HA 0.301 4.471 4.170 0.000 0.000 0.285 49 I C -0.672 175.255 176.117 -0.317 0.000 1.007 49 I CA -0.666 60.432 61.300 -0.337 0.000 1.142 49 I CB 1.335 39.023 38.000 -0.520 0.000 1.289 49 I HN 0.256 nan 8.210 nan 0.000 0.453 50 V N 6.083 125.853 119.914 -0.240 0.000 2.294 50 V HA 0.522 4.642 4.120 0.000 0.000 0.272 50 V C 0.656 176.660 176.094 -0.150 0.000 1.027 50 V CA -0.641 61.544 62.300 -0.191 0.000 0.823 50 V CB 1.209 32.949 31.823 -0.139 0.000 1.030 50 V HN 0.813 nan 8.190 nan 0.000 0.457 51 A N 3.762 126.483 122.820 -0.164 0.000 2.274 51 A HA 0.680 5.000 4.320 0.000 0.000 0.309 51 A C 0.862 178.318 177.584 -0.213 0.000 1.226 51 A CA 0.178 52.129 52.037 -0.144 0.000 0.853 51 A CB 0.919 19.855 19.000 -0.107 0.000 1.146 51 A HN 0.998 nan 8.150 nan 0.000 0.518 52 S N 0.672 116.219 115.700 -0.255 0.000 2.653 52 S HA 0.107 4.577 4.470 0.000 0.000 0.259 52 S C 0.818 175.268 174.600 -0.249 0.000 1.076 52 S CA 0.598 58.545 58.200 -0.422 0.000 1.051 52 S CB -0.596 62.158 63.200 -0.743 0.000 0.994 52 S HN 1.094 nan 8.310 nan 0.000 0.552 53 T N 0.666 115.129 114.554 -0.151 0.000 2.882 53 T HA 0.437 4.787 4.350 0.000 0.000 0.287 53 T C 0.826 175.481 174.700 -0.074 0.000 1.014 53 T CA -0.503 61.540 62.100 -0.094 0.000 1.049 53 T CB 0.935 69.768 68.868 -0.059 0.000 1.001 53 T HN -0.054 nan 8.240 nan 0.000 0.525 54 E N 0.776 120.943 120.200 -0.055 0.000 2.118 54 E HA -0.195 4.155 4.350 0.000 0.000 0.195 54 E C 1.858 178.440 176.600 -0.031 0.000 0.992 54 E CA 1.566 57.941 56.400 -0.041 0.000 0.804 54 E CB -0.214 29.468 29.700 -0.029 0.000 0.741 54 E HN 0.967 nan 8.360 nan 0.000 0.458 55 E N 0.214 120.399 120.200 -0.026 0.000 2.047 55 E HA -0.131 4.219 4.350 0.000 0.000 0.191 55 E C 2.158 178.755 176.600 -0.005 0.000 0.987 55 E CA 1.177 57.567 56.400 -0.017 0.000 0.799 55 E CB -0.277 29.413 29.700 -0.016 0.000 0.752 55 E HN 0.225 nan 8.360 nan 0.000 0.449 56 G N 1.088 109.887 108.800 -0.002 0.000 2.459 56 G HA2 -0.297 3.664 3.960 0.000 0.000 0.217 56 G HA3 -0.297 3.664 3.960 0.000 0.000 0.217 56 G C 1.537 176.463 174.900 0.043 0.000 1.183 56 G CA 1.067 46.190 45.100 0.037 0.000 0.776 56 G HN 0.203 nan 8.290 nan 0.000 0.552 57 K N 0.587 120.976 120.400 -0.018 0.000 2.209 57 K HA 0.116 4.436 4.320 0.000 0.000 0.204 57 K C 2.790 179.385 176.600 -0.009 0.000 1.048 57 K CA 0.848 57.115 56.287 -0.035 0.000 0.940 57 K CB -0.129 32.326 32.500 -0.075 0.000 0.729 57 K HN 0.294 nan 8.250 nan 0.000 0.451 58 A N 1.289 124.107 122.820 -0.003 0.000 1.929 58 A HA -0.125 4.195 4.320 0.000 0.000 0.216 58 A C 1.938 179.527 177.584 0.007 0.000 1.176 58 A CA 1.053 53.089 52.037 -0.002 0.000 0.628 58 A CB -0.231 18.762 19.000 -0.010 0.000 0.816 58 A HN 0.179 nan 8.150 nan 0.000 0.444 59 R N -0.628 119.882 120.500 0.016 0.000 2.092 59 R HA -0.058 4.282 4.340 0.000 0.000 0.231 59 R C 1.949 178.304 176.300 0.091 0.000 1.119 59 R CA 1.394 57.482 56.100 -0.020 0.000 0.970 59 R CB -0.474 29.753 30.300 -0.121 0.000 0.864 59 R HN 0.388 nan 8.270 nan 0.000 0.440 60 V N 0.962 120.985 119.914 0.181 0.000 2.323 60 V HA -0.141 3.979 4.120 0.000 0.000 0.244 60 V C 2.276 178.404 176.094 0.056 0.000 1.041 60 V CA 1.793 64.190 62.300 0.161 0.000 1.025 60 V CB -0.571 31.272 31.823 0.034 0.000 0.656 60 V HN 0.371 nan 8.190 nan 0.000 0.451 61 A N -0.503 122.331 122.820 0.023 0.000 2.225 61 A HA -0.183 4.137 4.320 0.000 0.000 0.215 61 A C 2.141 179.751 177.584 0.045 0.000 1.164 61 A CA 1.274 53.319 52.037 0.014 0.000 0.710 61 A CB -0.501 18.499 19.000 0.001 0.000 0.780 61 A HN 0.567 nan 8.150 nan 0.000 0.473 62 K N 0.334 120.766 120.400 0.054 0.000 2.283 62 K HA -0.099 4.221 4.320 0.000 0.000 0.202 62 K C 2.113 178.775 176.600 0.103 0.000 1.048 62 K CA 1.353 57.676 56.287 0.061 0.000 0.948 62 K CB -0.097 32.424 32.500 0.035 0.000 0.742 62 K HN 0.686 nan 8.250 nan 0.000 0.458 63 S N 0.549 116.330 115.700 0.135 0.000 2.489 63 S HA 0.026 4.496 4.470 0.000 0.000 0.228 63 S C 1.556 176.305 174.600 0.248 0.000 0.995 63 S CA 0.400 58.730 58.200 0.217 0.000 0.934 63 S CB 0.073 63.458 63.200 0.307 0.000 0.771 63 S HN 0.191 nan 8.310 nan 0.000 0.522 64 A N 1.406 124.329 122.820 0.171 0.000 2.916 64 A HA 0.738 5.058 4.320 0.000 0.000 0.254 64 A C 0.789 178.492 177.584 0.198 0.000 1.544 64 A CA 0.008 52.149 52.037 0.174 0.000 1.224 64 A CB -1.264 17.771 19.000 0.058 0.000 1.012 64 A HN 0.729 nan 8.150 nan 0.000 0.636 65 A N -0.836 122.128 122.820 0.241 0.000 2.298 65 A HA 0.829 5.150 4.320 0.000 0.000 0.302 65 A C 1.410 179.069 177.584 0.125 0.000 1.177 65 A CA 0.185 52.319 52.037 0.163 0.000 0.912 65 A CB -0.366 18.712 19.000 0.129 0.000 1.331 65 A HN 2.070 nan 8.150 nan 0.000 0.504 66 G N 0.294 109.120 108.800 0.043 0.000 2.660 66 G HA2 -0.367 3.593 3.960 0.000 0.000 0.321 66 G HA3 -0.367 3.593 3.960 0.000 0.000 0.321 66 G C 0.784 175.635 174.900 -0.083 0.000 1.246 66 G CA 0.728 45.799 45.100 -0.049 0.000 1.000 66 G HN 0.815 nan 8.290 nan 0.000 0.550 67 N N 0.151 118.677 118.700 -0.290 0.000 2.459 67 N HA -0.011 4.729 4.740 0.000 0.000 0.181 67 N C 1.538 177.085 175.510 0.061 0.000 1.046 67 N CA 1.380 54.299 53.050 -0.218 0.000 0.904 67 N CB -0.066 38.198 38.487 -0.371 0.000 0.964 67 N HN 0.562 nan 8.380 nan 0.000 0.444 68 Y N -0.124 120.358 120.300 0.303 0.000 2.461 68 Y HA 0.133 4.683 4.550 0.000 0.000 0.277 68 Y C 1.984 177.941 175.900 0.095 0.000 1.182 68 Y CA -0.666 57.598 58.100 0.273 0.000 1.276 68 Y CB -0.738 37.793 38.460 0.117 0.000 1.087 68 Y HN -0.191 nan 8.280 nan 0.000 0.519 69 V N 1.218 121.318 119.914 0.309 0.000 2.568 69 V HA -0.322 3.798 4.120 0.000 0.000 0.253 69 V C 2.150 178.363 176.094 0.199 0.000 1.072 69 V CA 2.083 64.505 62.300 0.203 0.000 1.084 69 V CB -0.705 31.222 31.823 0.174 0.000 0.676 69 V HN 0.505 nan 8.190 nan 0.000 0.469 70 F N 0.654 120.689 119.950 0.143 0.000 2.494 70 F HA 0.037 4.564 4.527 0.000 0.000 0.298 70 F C 1.580 177.472 175.800 0.153 0.000 1.106 70 F CA 1.139 59.223 58.000 0.141 0.000 1.452 70 F CB -1.057 38.029 39.000 0.143 0.000 1.085 70 F HN 0.246 nan 8.300 nan 0.000 0.569 71 N N 0.441 118.855 118.700 -0.476 0.000 2.205 71 N HA -0.005 4.735 4.740 0.000 0.000 0.201 71 N C 1.487 176.929 175.510 -0.113 0.000 1.128 71 N CA 0.252 53.091 53.050 -0.351 0.000 0.867 71 N CB -0.000 38.178 38.487 -0.515 0.000 0.996 71 N HN 0.547 nan 8.380 nan 0.000 0.503 72 E N 1.037 121.216 120.200 -0.036 0.000 2.028 72 E HA -0.072 4.278 4.350 0.000 0.000 0.191 72 E C 1.578 178.188 176.600 0.017 0.000 0.988 72 E CA 0.821 57.224 56.400 0.006 0.000 0.799 72 E CB 0.291 30.015 29.700 0.040 0.000 0.755 72 E HN 0.026 nan 8.360 nan 0.000 0.447 73 R N 0.922 121.451 120.500 0.049 0.000 2.103 73 R HA -0.156 4.184 4.340 0.000 0.000 0.242 73 R C 2.187 178.533 176.300 0.077 0.000 1.142 73 R CA 1.397 57.538 56.100 0.069 0.000 0.960 73 R CB -0.459 29.902 30.300 0.101 0.000 0.858 73 R HN 0.192 nan 8.270 nan 0.000 0.439 74 K N -0.119 120.339 120.400 0.096 0.000 2.074 74 K HA -0.130 4.190 4.320 0.000 0.000 0.209 74 K C 2.229 178.787 176.600 -0.070 0.000 1.048 74 K CA 1.905 58.278 56.287 0.144 0.000 0.926 74 K CB -0.170 32.424 32.500 0.156 0.000 0.713 74 K HN 0.162 nan 8.250 nan 0.000 0.444 75 M N -0.079 119.472 119.600 -0.081 0.000 2.254 75 M HA -0.107 4.373 4.480 0.000 0.000 0.265 75 M C 1.723 177.948 176.300 -0.124 0.000 1.066 75 M CA 0.937 56.156 55.300 -0.136 0.000 1.123 75 M CB -0.051 32.487 32.600 -0.102 0.000 1.388 75 M HN 0.046 nan 8.290 nan 0.000 0.425 76 L N 0.325 121.508 121.223 -0.066 0.000 2.072 76 L HA -0.140 4.200 4.340 0.000 0.000 0.205 76 L C 1.829 178.669 176.870 -0.051 0.000 1.079 76 L CA 1.819 56.632 54.840 -0.046 0.000 0.752 76 L CB -0.881 41.173 42.059 -0.008 0.000 0.906 76 L HN 0.224 nan 8.230 nan 0.000 0.436 77 D N -0.438 119.945 120.400 -0.029 0.000 2.289 77 D HA 0.080 4.720 4.640 0.000 0.000 0.207 77 D C 1.114 177.379 176.300 -0.058 0.000 0.966 77 D CA 0.554 54.560 54.000 0.010 0.000 0.868 77 D CB 0.104 40.977 40.800 0.122 0.000 0.943 77 D HN 0.229 nan 8.370 nan 0.000 0.514 78 A N 0.538 123.167 122.820 -0.319 0.000 2.386 78 A HA 0.188 4.508 4.320 0.000 0.000 0.246 78 A C 1.656 179.103 177.584 -0.229 0.000 1.089 78 A CA 0.209 51.910 52.037 -0.560 0.000 0.790 78 A CB 0.718 19.061 19.000 -1.095 0.000 1.042 78 A HN 0.064 nan 8.150 nan 0.000 0.497 79 S N -0.450 115.179 115.700 -0.118 0.000 2.336 79 S HA -0.018 4.452 4.470 0.000 0.000 0.216 79 S C 0.424 175.013 174.600 -0.018 0.000 1.032 79 S CA 1.208 59.427 58.200 0.030 0.000 0.973 79 S CB -0.374 62.945 63.200 0.197 0.000 0.888 79 S HN 0.771 nan 8.310 nan 0.000 0.455 80 H N -0.396 118.589 119.070 -0.141 0.000 2.609 80 H HA 0.576 5.132 4.556 0.000 0.000 0.344 80 H C -1.249 173.982 175.328 -0.161 0.000 1.040 80 H CA -0.557 55.415 56.048 -0.128 0.000 1.216 80 H CB 1.725 31.433 29.762 -0.090 0.000 1.529 80 H HN 0.038 nan 8.280 nan 0.000 0.519 81 V N 4.595 124.448 119.914 -0.101 0.000 2.347 81 V HA 0.272 4.392 4.120 0.000 0.000 0.280 81 V C -0.205 175.787 176.094 -0.170 0.000 1.021 81 V CA -0.753 61.458 62.300 -0.147 0.000 0.847 81 V CB 1.403 33.118 31.823 -0.180 0.000 0.990 81 V HN 0.501 nan 8.190 nan 0.000 0.444 82 V N 5.875 125.678 119.914 -0.184 0.000 2.407 82 V HA 0.404 4.524 4.120 0.000 0.000 0.278 82 V C 0.004 175.906 176.094 -0.321 0.000 1.037 82 V CA -0.542 61.558 62.300 -0.334 0.000 0.900 82 V CB 1.832 33.314 31.823 -0.569 0.000 0.983 82 V HN 0.600 nan 8.190 nan 0.000 0.459 83 V N 5.705 125.394 119.914 -0.375 0.000 2.328 83 V HA 0.410 4.530 4.120 0.000 0.000 0.278 83 V C -0.368 175.551 176.094 -0.290 0.000 1.021 83 V CA -0.414 61.705 62.300 -0.301 0.000 0.838 83 V CB 0.920 32.532 31.823 -0.353 0.000 0.999 83 V HN 0.654 nan 8.190 nan 0.000 0.447 84 F N 3.746 123.565 119.950 -0.218 0.000 2.444 84 F HA 0.418 4.945 4.527 0.000 0.000 0.360 84 F C 0.686 176.396 175.800 -0.150 0.000 1.106 84 F CA -0.043 57.853 58.000 -0.174 0.000 1.170 84 F CB 0.640 39.526 39.000 -0.189 0.000 1.113 84 F HN 0.407 nan 8.300 nan 0.000 0.521 85 C N 2.593 121.854 119.300 -0.066 0.000 2.529 85 C HA 0.922 5.382 4.460 0.000 0.000 0.329 85 C C 0.145 175.179 174.990 0.074 0.000 1.194 85 C CA -0.942 58.080 59.018 0.006 0.000 1.779 85 C CB 1.008 28.712 27.740 -0.060 0.000 2.322 85 C HN 0.909 nan 8.230 nan 0.000 0.500 86 A N 1.697 124.607 122.820 0.150 0.000 2.374 86 A HA 0.692 5.012 4.320 0.000 0.000 0.317 86 A C -0.540 177.111 177.584 0.112 0.000 1.094 86 A CA -0.591 51.526 52.037 0.133 0.000 0.765 86 A CB 0.633 19.686 19.000 0.087 0.000 1.268 86 A HN 0.881 nan 8.150 nan 0.000 0.438 87 K N 0.397 120.749 120.400 -0.081 0.000 2.380 87 K HA 0.162 4.482 4.320 0.000 0.000 0.267 87 K C 1.139 177.579 176.600 -0.265 0.000 0.990 87 K CA 0.753 56.785 56.287 -0.426 0.000 0.946 87 K CB 0.470 32.580 32.500 -0.651 0.000 0.937 87 K HN 0.841 nan 8.250 nan 0.000 0.491 88 T N -1.681 112.695 114.554 -0.297 0.000 3.054 88 T HA 0.189 4.539 4.350 0.000 0.000 0.259 88 T C 0.472 175.095 174.700 -0.129 0.000 1.092 88 T CA 0.047 62.053 62.100 -0.156 0.000 1.121 88 T CB 0.268 69.058 68.868 -0.131 0.000 0.912 88 T HN 0.573 nan 8.240 nan 0.000 0.489 89 A N 0.869 123.579 122.820 -0.183 0.000 2.566 89 A HA 0.661 4.981 4.320 0.000 0.000 0.297 89 A C -0.857 176.639 177.584 -0.148 0.000 1.059 89 A CA -0.884 51.083 52.037 -0.117 0.000 0.691 89 A CB 1.193 20.142 19.000 -0.084 0.000 1.282 89 A HN 0.154 nan 8.150 nan 0.000 0.401 90 M N 2.951 122.514 119.600 -0.062 0.000 2.105 90 M HA 0.263 4.743 4.480 0.000 0.000 0.350 90 M C -0.515 175.790 176.300 0.007 0.000 1.308 90 M CA -0.149 55.131 55.300 -0.033 0.000 1.108 90 M CB -0.123 32.540 32.600 0.104 0.000 1.622 90 M HN 0.899 nan 8.290 nan 0.000 0.468 91 D N 1.425 121.836 120.400 0.019 0.000 2.326 91 D HA 0.293 4.933 4.640 0.000 0.000 0.248 91 D C 0.125 176.497 176.300 0.121 0.000 1.001 91 D CA -0.630 53.404 54.000 0.057 0.000 0.961 91 D CB 1.192 42.016 40.800 0.040 0.000 1.183 91 D HN 0.422 nan 8.370 nan 0.000 0.502 92 D N 0.480 120.933 120.400 0.088 0.000 2.269 92 D HA -0.092 4.548 4.640 0.000 0.000 0.208 92 D C 2.008 178.368 176.300 0.100 0.000 0.963 92 D CA 0.575 54.628 54.000 0.089 0.000 0.864 92 D CB 0.200 41.031 40.800 0.052 0.000 0.936 92 D HN 0.209 nan 8.370 nan 0.000 0.505 93 V N 0.741 120.720 119.914 0.109 0.000 2.515 93 V HA -0.173 3.947 4.120 0.000 0.000 0.250 93 V C 2.082 178.252 176.094 0.126 0.000 1.058 93 V CA 1.067 63.426 62.300 0.099 0.000 1.064 93 V CB -0.284 31.599 31.823 0.099 0.000 0.675 93 V HN 0.405 nan 8.190 nan 0.000 0.461 94 W N -0.071 121.229 121.300 -0.001 0.000 2.409 94 W HA -0.093 4.567 4.660 0.000 0.000 0.299 94 W C 2.010 178.532 176.519 0.006 0.000 1.203 94 W CA 0.960 58.302 57.345 -0.004 0.000 1.298 94 W CB -0.123 29.322 29.460 -0.024 0.000 1.127 94 W HN 0.242 nan 8.180 nan 0.000 0.528 95 L N 1.440 122.792 121.223 0.215 0.000 2.042 95 L HA -0.225 4.116 4.340 0.000 0.000 0.210 95 L C 2.545 179.440 176.870 0.042 0.000 1.076 95 L CA 2.138 57.060 54.840 0.137 0.000 0.749 95 L CB -1.473 40.672 42.059 0.145 0.000 0.893 95 L HN -0.115 nan 8.230 nan 0.000 0.432 96 K N -0.513 119.904 120.400 0.029 0.000 2.057 96 K HA -0.213 4.107 4.320 0.000 0.000 0.207 96 K C 2.188 178.760 176.600 -0.047 0.000 1.049 96 K CA 1.265 57.554 56.287 0.003 0.000 0.931 96 K CB -0.233 32.273 32.500 0.009 0.000 0.714 96 K HN 0.111 nan 8.250 nan 0.000 0.440 97 L N 0.912 122.062 121.223 -0.120 0.000 2.012 97 L HA -0.190 4.150 4.340 0.000 0.000 0.210 97 L C 2.037 178.772 176.870 -0.224 0.000 1.073 97 L CA 1.510 56.218 54.840 -0.219 0.000 0.748 97 L CB -0.429 41.376 42.059 -0.424 0.000 0.891 97 L HN 0.005 nan 8.230 nan 0.000 0.431 98 V N -1.467 118.295 119.914 -0.252 0.000 2.261 98 V HA -0.270 3.850 4.120 0.000 0.000 0.246 98 V C 2.490 178.565 176.094 -0.031 0.000 1.047 98 V CA 1.742 63.942 62.300 -0.166 0.000 1.015 98 V CB -0.616 31.139 31.823 -0.114 0.000 0.642 98 V HN 0.419 nan 8.190 nan 0.000 0.446 99 V N 0.154 120.089 119.914 0.036 0.000 2.427 99 V HA -0.234 3.886 4.120 0.000 0.000 0.248 99 V C 2.178 178.371 176.094 0.164 0.000 1.051 99 V CA 2.402 64.792 62.300 0.150 0.000 1.048 99 V CB -0.486 31.416 31.823 0.131 0.000 0.666 99 V HN 0.590 nan 8.190 nan 0.000 0.456 100 D N -0.693 119.745 120.400 0.064 0.000 2.178 100 D HA -0.165 4.475 4.640 0.000 0.000 0.202 100 D C 2.079 178.395 176.300 0.027 0.000 0.974 100 D CA 1.429 55.460 54.000 0.052 0.000 0.841 100 D CB -0.121 40.682 40.800 0.005 0.000 0.953 100 D HN 0.537 nan 8.370 nan 0.000 0.478 101 Q N 1.026 120.815 119.800 -0.019 0.000 2.083 101 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 101 Q C 1.769 177.735 176.000 -0.056 0.000 0.969 101 Q CA 1.355 57.129 55.803 -0.048 0.000 0.838 101 Q CB -0.067 28.618 28.738 -0.088 0.000 0.900 101 Q HN 0.276 nan 8.270 nan 0.000 0.436 102 E N -0.093 120.072 120.200 -0.059 0.000 2.110 102 E HA -0.207 4.143 4.350 0.000 0.000 0.193 102 E C 1.457 177.868 176.600 -0.315 0.000 0.988 102 E CA 1.249 57.531 56.400 -0.196 0.000 0.804 102 E CB -0.098 29.469 29.700 -0.222 0.000 0.745 102 E HN 0.471 nan 8.360 nan 0.000 0.458 103 D N 0.324 120.680 120.400 -0.072 0.000 2.117 103 D HA -0.086 4.554 4.640 0.000 0.000 0.198 103 D C 1.871 178.168 176.300 -0.004 0.000 0.982 103 D CA 1.324 55.358 54.000 0.057 0.000 0.828 103 D CB -0.024 40.967 40.800 0.318 0.000 0.967 103 D HN 0.119 nan 8.370 nan 0.000 0.464 104 A N 0.185 123.001 122.820 -0.007 0.000 1.972 104 A HA -0.141 4.179 4.320 0.000 0.000 0.219 104 A C 1.764 179.328 177.584 -0.033 0.000 1.169 104 A CA 1.592 53.622 52.037 -0.012 0.000 0.635 104 A CB -0.370 18.622 19.000 -0.013 0.000 0.810 104 A HN 0.195 nan 8.150 nan 0.000 0.446 105 D N -1.310 119.050 120.400 -0.067 0.000 2.355 105 D HA 0.213 4.853 4.640 0.000 0.000 0.218 105 D C 1.250 177.501 176.300 -0.081 0.000 1.004 105 D CA 1.114 55.074 54.000 -0.066 0.000 0.880 105 D CB 0.116 40.873 40.800 -0.071 0.000 0.911 105 D HN 0.604 nan 8.370 nan 0.000 0.528 106 G N 1.551 110.288 108.800 -0.105 0.000 2.142 106 G HA2 -0.314 3.646 3.960 0.000 0.000 0.225 106 G HA3 -0.314 3.646 3.960 0.000 0.000 0.225 106 G C 1.020 175.829 174.900 -0.152 0.000 1.015 106 G CA -0.109 44.936 45.100 -0.092 0.000 0.716 106 G HN 0.302 nan 8.290 nan 0.000 0.508 107 R N -1.077 119.221 120.500 -0.338 0.000 2.240 107 R HA 0.264 4.604 4.340 0.000 0.000 0.203 107 R C 0.322 176.401 176.300 -0.368 0.000 1.011 107 R CA 0.467 56.310 56.100 -0.427 0.000 1.007 107 R CB 0.153 30.072 30.300 -0.635 0.000 0.911 107 R HN 0.457 nan 8.270 nan 0.000 0.468 108 F N -0.866 119.092 119.950 0.015 0.000 2.444 108 F HA 0.353 4.880 4.527 0.000 0.000 0.342 108 F C 1.037 176.844 175.800 0.011 0.000 1.121 108 F CA -1.009 56.999 58.000 0.013 0.000 0.997 108 F CB 1.633 40.640 39.000 0.012 0.000 1.130 108 F HN -0.126 nan 8.300 nan 0.000 0.454 109 A N 1.796 124.738 122.820 0.203 0.000 2.072 109 A HA 0.155 4.476 4.320 0.000 0.000 0.216 109 A C 0.831 178.471 177.584 0.093 0.000 1.156 109 A CA 1.213 53.317 52.037 0.112 0.000 0.701 109 A CB -0.325 18.723 19.000 0.080 0.000 0.816 109 A HN 0.741 nan 8.150 nan 0.000 0.458 110 T N -6.087 108.526 114.554 0.098 0.000 2.843 110 T HA 0.491 4.842 4.350 0.000 0.000 0.302 110 T C -2.649 172.064 174.700 0.021 0.000 1.232 110 T CA -0.877 61.254 62.100 0.050 0.000 1.009 110 T CB 1.848 70.731 68.868 0.025 0.000 1.254 110 T HN -0.113 nan 8.240 nan 0.000 0.504 111 P HA -0.051 nan 4.420 nan 0.000 0.223 111 P C 1.082 178.328 177.300 -0.090 0.000 1.151 111 P CA 0.975 64.051 63.100 -0.041 0.000 0.787 111 P CB 0.202 31.890 31.700 -0.020 0.000 0.788 112 E N 0.974 121.135 120.200 -0.065 0.000 2.072 112 E HA -0.105 4.245 4.350 0.000 0.000 0.191 112 E C 2.172 178.700 176.600 -0.120 0.000 0.985 112 E CA 1.277 57.632 56.400 -0.075 0.000 0.801 112 E CB -1.363 28.313 29.700 -0.041 0.000 0.750 112 E HN 0.187 nan 8.360 nan 0.000 0.452 113 A N 2.191 124.944 122.820 -0.111 0.000 1.933 113 A HA -0.215 4.105 4.320 0.000 0.000 0.218 113 A C 2.238 179.539 177.584 -0.471 0.000 1.175 113 A CA 2.004 53.958 52.037 -0.140 0.000 0.628 113 A CB -0.539 18.473 19.000 0.020 0.000 0.814 113 A HN 0.249 nan 8.150 nan 0.000 0.444 114 K N -0.337 119.649 120.400 -0.689 0.000 2.025 114 K HA -0.055 4.265 4.320 0.000 0.000 0.207 114 K C 2.151 178.381 176.600 -0.617 0.000 1.049 114 K CA 1.199 56.737 56.287 -1.247 0.000 0.933 114 K CB -0.344 31.738 32.500 -0.697 0.000 0.714 114 K HN 0.341 nan 8.250 nan 0.000 0.438 115 A N 1.053 123.680 122.820 -0.323 0.000 1.933 115 A HA -0.098 4.222 4.320 0.000 0.000 0.218 115 A C 2.307 179.803 177.584 -0.147 0.000 1.175 115 A CA 1.826 53.755 52.037 -0.180 0.000 0.628 115 A CB -0.751 18.181 19.000 -0.113 0.000 0.814 115 A HN 0.499 nan 8.150 nan 0.000 0.444 116 A N 0.240 122.967 122.820 -0.156 0.000 1.902 116 A HA -0.221 4.099 4.320 0.000 0.000 0.217 116 A C 1.960 179.504 177.584 -0.067 0.000 1.181 116 A CA 2.073 54.055 52.037 -0.091 0.000 0.623 116 A CB -0.784 18.174 19.000 -0.071 0.000 0.818 116 A HN 0.653 nan 8.150 nan 0.000 0.443 117 N N -0.115 118.509 118.700 -0.126 0.000 2.084 117 N HA -0.202 4.538 4.740 0.000 0.000 0.190 117 N C 1.503 177.030 175.510 0.027 0.000 1.030 117 N CA 1.927 54.969 53.050 -0.013 0.000 0.849 117 N CB -0.319 38.164 38.487 -0.008 0.000 1.012 117 N HN 0.515 nan 8.380 nan 0.000 0.423 118 D N -0.169 120.206 120.400 -0.041 0.000 2.117 118 D HA -0.171 4.469 4.640 0.000 0.000 0.197 118 D C 1.882 178.203 176.300 0.036 0.000 0.987 118 D CA 1.049 55.056 54.000 0.012 0.000 0.829 118 D CB -0.035 40.749 40.800 -0.027 0.000 0.961 118 D HN 0.249 nan 8.370 nan 0.000 0.460 119 K N -0.522 119.882 120.400 0.008 0.000 2.057 119 K HA -0.087 4.233 4.320 0.000 0.000 0.207 119 K C 2.127 178.758 176.600 0.052 0.000 1.049 119 K CA 1.428 57.726 56.287 0.019 0.000 0.931 119 K CB -0.401 32.095 32.500 -0.008 0.000 0.714 119 K HN 0.223 nan 8.250 nan 0.000 0.440 120 G N 1.064 109.903 108.800 0.064 0.000 2.433 120 G HA2 -0.292 3.669 3.960 0.000 0.000 0.216 120 G HA3 -0.292 3.669 3.960 0.000 0.000 0.216 120 G C 1.548 176.595 174.900 0.246 0.000 1.186 120 G CA 0.847 46.017 45.100 0.115 0.000 0.779 120 G HN 0.325 nan 8.290 nan 0.000 0.543 121 R N 0.201 120.858 120.500 0.262 0.000 2.091 121 R HA -0.102 4.238 4.340 0.000 0.000 0.238 121 R C 2.509 178.973 176.300 0.272 0.000 1.136 121 R CA 1.702 57.999 56.100 0.329 0.000 0.959 121 R CB -0.184 30.265 30.300 0.248 0.000 0.856 121 R HN 0.175 nan 8.270 nan 0.000 0.437 122 K N -0.133 120.364 120.400 0.162 0.000 2.103 122 K HA -0.162 4.158 4.320 0.000 0.000 0.207 122 K C 1.614 178.233 176.600 0.031 0.000 1.048 122 K CA 1.610 57.952 56.287 0.092 0.000 0.930 122 K CB -0.536 31.993 32.500 0.049 0.000 0.716 122 K HN 0.167 nan 8.250 nan 0.000 0.444 123 F N -0.036 119.806 119.950 -0.179 0.000 2.043 123 F HA -0.225 4.302 4.527 0.000 0.000 0.297 123 F C 1.588 177.102 175.800 -0.476 0.000 1.121 123 F CA 1.727 59.482 58.000 -0.408 0.000 1.199 123 F CB -0.367 38.225 39.000 -0.679 0.000 0.968 123 F HN -0.000 nan 8.300 nan 0.000 0.478 124 F N 0.029 120.131 119.950 0.253 0.000 2.325 124 F HA 0.044 4.571 4.527 0.000 0.000 0.299 124 F C 2.466 178.147 175.800 -0.199 0.000 1.090 124 F CA 0.663 58.676 58.000 0.022 0.000 1.392 124 F CB -1.249 37.846 39.000 0.158 0.000 1.053 124 F HN 0.076 nan 8.300 nan 0.000 0.521 125 A N 0.357 123.237 122.820 0.100 0.000 1.877 125 A HA -0.177 4.143 4.320 0.000 0.000 0.216 125 A C 1.978 179.519 177.584 -0.071 0.000 1.186 125 A CA 2.007 54.093 52.037 0.082 0.000 0.620 125 A CB -0.755 18.371 19.000 0.209 0.000 0.822 125 A HN 0.240 nan 8.150 nan 0.000 0.443 126 D N -0.703 119.608 120.400 -0.148 0.000 2.144 126 D HA -0.153 4.487 4.640 0.000 0.000 0.199 126 D C 1.837 177.945 176.300 -0.319 0.000 0.984 126 D CA 1.372 55.241 54.000 -0.218 0.000 0.834 126 D CB -0.378 40.271 40.800 -0.251 0.000 0.955 126 D HN 0.519 nan 8.370 nan 0.000 0.465 127 M N 0.026 119.354 119.600 -0.454 0.000 2.346 127 M HA -0.190 4.291 4.480 0.000 0.000 0.263 127 M C 1.445 177.405 176.300 -0.567 0.000 1.064 127 M CA 1.470 56.443 55.300 -0.545 0.000 1.083 127 M CB 0.125 32.349 32.600 -0.628 0.000 1.399 127 M HN 0.065 nan 8.290 nan 0.000 0.435 128 H N -0.803 118.064 119.070 -0.340 0.000 2.506 128 H HA 0.092 4.648 4.556 0.000 0.000 0.289 128 H C 2.014 177.227 175.328 -0.192 0.000 1.009 128 H CA 1.273 57.144 56.048 -0.294 0.000 1.303 128 H CB -0.040 29.441 29.762 -0.468 0.000 1.453 128 H HN 0.515 nan 8.280 nan 0.000 0.526 129 R N 1.233 121.688 120.500 -0.074 0.000 2.062 129 R HA 0.045 4.385 4.340 0.000 0.000 0.226 129 R C 1.747 177.868 176.300 -0.297 0.000 1.125 129 R CA 0.983 57.014 56.100 -0.115 0.000 0.966 129 R CB -0.068 30.196 30.300 -0.059 0.000 0.861 129 R HN 0.086 nan 8.270 nan 0.000 0.433 130 K N 0.184 120.405 120.400 -0.298 0.000 2.128 130 K HA 0.056 4.376 4.320 0.000 0.000 0.202 130 K C 1.311 177.667 176.600 -0.407 0.000 1.050 130 K CA 1.074 57.147 56.287 -0.357 0.000 0.966 130 K CB 0.176 32.541 32.500 -0.225 0.000 0.759 130 K HN 0.184 nan 8.250 nan 0.000 0.454 131 D N 1.208 121.436 120.400 -0.286 0.000 2.255 131 D HA -0.027 4.613 4.640 0.000 0.000 0.224 131 D C 1.975 178.288 176.300 0.020 0.000 0.997 131 D CA 0.997 54.911 54.000 -0.144 0.000 0.906 131 D CB -0.166 40.526 40.800 -0.180 0.000 1.047 131 D HN 0.029 nan 8.370 nan 0.000 0.458 132 L N -0.300 120.907 121.223 -0.028 0.000 2.418 132 L HA 0.031 4.371 4.340 0.000 0.000 0.218 132 L C -0.036 176.979 176.870 0.240 0.000 1.125 132 L CA 0.264 55.162 54.840 0.096 0.000 0.835 132 L CB -0.671 41.398 42.059 0.016 0.000 0.953 132 L HN 0.156 nan 8.230 nan 0.000 0.454 133 H N 0.051 119.117 119.070 -0.008 0.000 2.741 133 H HA -0.172 4.384 4.556 0.000 0.000 0.305 133 H C 0.280 175.632 175.328 0.040 0.000 1.169 133 H CA 0.836 56.891 56.048 0.012 0.000 1.144 133 H CB -1.720 28.042 29.762 0.000 0.000 1.397 133 H HN 0.640 nan 8.280 nan 0.000 0.409 134 D N -0.791 119.700 120.400 0.152 0.000 2.540 134 D HA -0.004 4.636 4.640 0.000 0.000 0.229 134 D C 1.272 177.670 176.300 0.163 0.000 1.250 134 D CA 0.438 54.529 54.000 0.150 0.000 0.817 134 D CB -0.025 40.870 40.800 0.157 0.000 1.060 134 D HN 0.431 nan 8.370 nan 0.000 0.508 135 D N 1.517 122.017 120.400 0.167 0.000 2.221 135 D HA -0.217 4.423 4.640 0.000 0.000 0.204 135 D C 1.697 178.115 176.300 0.196 0.000 0.982 135 D CA 1.241 55.386 54.000 0.242 0.000 0.857 135 D CB -0.252 40.682 40.800 0.223 0.000 0.934 135 D HN 0.263 nan 8.370 nan 0.000 0.475 136 A N 1.242 124.129 122.820 0.112 0.000 1.858 136 A HA -0.244 4.076 4.320 0.000 0.000 0.216 136 A C 2.256 179.880 177.584 0.068 0.000 1.190 136 A CA 1.893 53.967 52.037 0.062 0.000 0.617 136 A CB -0.872 18.156 19.000 0.046 0.000 0.827 136 A HN 0.387 nan 8.150 nan 0.000 0.443 137 E N -1.822 118.431 120.200 0.088 0.000 2.150 137 E HA -0.223 4.127 4.350 0.000 0.000 0.193 137 E C 1.759 178.419 176.600 0.101 0.000 0.985 137 E CA 1.133 57.579 56.400 0.076 0.000 0.814 137 E CB -0.266 29.477 29.700 0.072 0.000 0.752 137 E HN 0.749 nan 8.360 nan 0.000 0.466 138 W N 1.237 122.469 121.300 -0.113 0.000 2.354 138 W HA -0.167 4.493 4.660 0.000 0.000 0.315 138 W C 1.947 178.392 176.519 -0.125 0.000 1.206 138 W CA 1.802 59.020 57.345 -0.212 0.000 1.290 138 W CB -0.400 28.753 29.460 -0.512 0.000 1.152 138 W HN 0.045 nan 8.180 nan 0.000 0.489 139 M N 0.266 119.743 119.600 -0.206 0.000 2.229 139 M HA -0.120 4.360 4.480 0.000 0.000 0.264 139 M C 2.254 178.467 176.300 -0.145 0.000 1.063 139 M CA 1.778 56.864 55.300 -0.357 0.000 1.114 139 M CB -0.957 31.495 32.600 -0.246 0.000 1.387 139 M HN 0.124 nan 8.290 nan 0.000 0.420 140 A N 0.825 123.631 122.820 -0.024 0.000 1.969 140 A HA -0.148 4.172 4.320 0.000 0.000 0.218 140 A C 2.126 179.795 177.584 0.141 0.000 1.169 140 A CA 1.520 53.612 52.037 0.092 0.000 0.635 140 A CB -0.448 18.612 19.000 0.099 0.000 0.810 140 A HN 0.431 nan 8.150 nan 0.000 0.445 141 K N -0.560 119.862 120.400 0.037 0.000 2.097 141 K HA -0.144 4.176 4.320 0.000 0.000 0.206 141 K C 2.178 178.829 176.600 0.085 0.000 1.049 141 K CA 1.328 57.645 56.287 0.049 0.000 0.933 141 K CB -0.132 32.380 32.500 0.019 0.000 0.717 141 K HN 0.409 nan 8.250 nan 0.000 0.442 142 Q N 0.443 120.235 119.800 -0.012 0.000 2.124 142 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 142 Q C 2.280 178.459 176.000 0.299 0.000 0.977 142 Q CA 1.077 56.916 55.803 0.060 0.000 0.850 142 Q CB -0.481 28.166 28.738 -0.152 0.000 0.901 142 Q HN 0.150 nan 8.270 nan 0.000 0.429 143 V N 0.069 120.158 119.914 0.292 0.000 2.358 143 V HA -0.241 3.880 4.120 0.000 0.000 0.246 143 V C 1.944 178.103 176.094 0.109 0.000 1.047 143 V CA 1.507 63.993 62.300 0.310 0.000 1.035 143 V CB -0.732 31.243 31.823 0.253 0.000 0.658 143 V HN 0.221 nan 8.190 nan 0.000 0.452 144 Y N -0.337 119.970 120.300 0.012 0.000 2.274 144 Y HA -0.197 4.354 4.550 0.000 0.000 0.290 144 Y C 2.249 178.122 175.900 -0.046 0.000 1.145 144 Y CA 1.663 59.728 58.100 -0.059 0.000 1.203 144 Y CB -0.249 38.195 38.460 -0.027 0.000 0.984 144 Y HN 0.160 nan 8.280 nan 0.000 0.533 145 L N -0.217 121.105 121.223 0.165 0.000 2.093 145 L HA -0.255 4.085 4.340 0.000 0.000 0.208 145 L C 2.123 179.041 176.870 0.080 0.000 1.085 145 L CA 1.808 56.721 54.840 0.123 0.000 0.755 145 L CB -0.424 41.724 42.059 0.148 0.000 0.904 145 L HN 0.267 nan 8.230 nan 0.000 0.435 146 N N -1.180 117.570 118.700 0.083 0.000 2.120 146 N HA -0.203 4.537 4.740 0.000 0.000 0.188 146 N C 1.747 177.214 175.510 -0.071 0.000 1.024 146 N CA 1.499 54.551 53.050 0.004 0.000 0.852 146 N CB 0.053 38.477 38.487 -0.106 0.000 1.003 146 N HN 0.178 nan 8.380 nan 0.000 0.424 147 V N 0.213 119.920 119.914 -0.345 0.000 2.343 147 V HA -0.148 3.973 4.120 0.000 0.000 0.247 147 V C 2.333 178.326 176.094 -0.168 0.000 1.051 147 V CA 2.028 63.978 62.300 -0.583 0.000 1.036 147 V CB -1.113 30.178 31.823 -0.886 0.000 0.654 147 V HN 0.541 nan 8.190 nan 0.000 0.451 148 G N -0.088 108.663 108.800 -0.082 0.000 2.408 148 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 148 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 148 G C 1.528 176.436 174.900 0.014 0.000 1.150 148 G CA 0.885 45.978 45.100 -0.013 0.000 0.776 148 G HN 0.522 nan 8.290 nan 0.000 0.542 149 N N 0.160 118.883 118.700 0.038 0.000 2.084 149 N HA -0.128 4.612 4.740 0.000 0.000 0.190 149 N C 2.040 177.589 175.510 0.064 0.000 1.030 149 N CA 1.081 54.162 53.050 0.052 0.000 0.849 149 N CB -0.311 38.220 38.487 0.073 0.000 1.012 149 N HN 0.315 nan 8.380 nan 0.000 0.423 150 F N 1.753 121.667 119.950 -0.060 0.000 2.095 150 F HA -0.097 4.430 4.527 0.000 0.000 0.298 150 F C 2.334 178.101 175.800 -0.055 0.000 1.104 150 F CA 1.112 59.085 58.000 -0.045 0.000 1.232 150 F CB -0.198 38.828 39.000 0.043 0.000 0.987 150 F HN -0.002 nan 8.300 nan 0.000 0.475 151 L N -0.253 120.965 121.223 -0.008 0.000 2.079 151 L HA -0.258 4.082 4.340 0.000 0.000 0.210 151 L C 2.479 179.259 176.870 -0.149 0.000 1.081 151 L CA 1.032 55.811 54.840 -0.101 0.000 0.752 151 L CB -0.688 41.351 42.059 -0.034 0.000 0.896 151 L HN 0.308 nan 8.230 nan 0.000 0.433 152 L N -0.609 120.550 121.223 -0.107 0.000 2.095 152 L HA -0.060 4.280 4.340 0.000 0.000 0.204 152 L C 2.501 179.290 176.870 -0.135 0.000 1.080 152 L CA 1.285 56.069 54.840 -0.095 0.000 0.759 152 L CB -0.617 41.410 42.059 -0.052 0.000 0.914 152 L HN 0.285 nan 8.230 nan 0.000 0.439 153 G N -0.223 108.475 108.800 -0.170 0.000 2.446 153 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 153 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 153 G C 1.576 176.312 174.900 -0.272 0.000 1.168 153 G CA 1.275 46.255 45.100 -0.200 0.000 0.771 153 G HN 0.398 nan 8.290 nan 0.000 0.551 154 V N -1.008 118.647 119.914 -0.432 0.000 2.515 154 V HA 0.160 4.280 4.120 0.000 0.000 0.250 154 V C 2.877 178.824 176.094 -0.245 0.000 1.058 154 V CA 1.852 63.907 62.300 -0.408 0.000 1.064 154 V CB -0.884 30.588 31.823 -0.585 0.000 0.675 154 V HN 0.402 nan 8.190 nan 0.000 0.461 155 A N 0.748 123.446 122.820 -0.203 0.000 1.930 155 A HA 0.197 4.517 4.320 0.000 0.000 0.217 155 A C 2.428 179.953 177.584 -0.099 0.000 1.175 155 A CA 1.883 53.841 52.037 -0.131 0.000 0.627 155 A CB -0.929 18.007 19.000 -0.108 0.000 0.815 155 A HN 0.977 nan 8.150 nan 0.000 0.443 156 A N -1.159 121.596 122.820 -0.107 0.000 2.119 156 A HA 0.143 4.463 4.320 0.000 0.000 0.217 156 A C 1.748 179.285 177.584 -0.079 0.000 1.153 156 A CA 1.140 53.129 52.037 -0.080 0.000 0.692 156 A CB -0.294 18.658 19.000 -0.079 0.000 0.799 156 A HN 0.365 nan 8.150 nan 0.000 0.458 157 L N -1.367 119.793 121.223 -0.105 0.000 2.492 157 L HA 0.220 4.560 4.340 0.000 0.000 0.223 157 L C 1.712 178.544 176.870 -0.063 0.000 1.132 157 L CA 1.191 55.974 54.840 -0.095 0.000 0.850 157 L CB -0.645 41.332 42.059 -0.136 0.000 0.966 157 L HN 0.650 nan 8.230 nan 0.000 0.454 158 G N -0.679 108.087 108.800 -0.056 0.000 2.132 158 G HA2 -0.226 3.734 3.960 0.000 0.000 0.234 158 G HA3 -0.226 3.734 3.960 0.000 0.000 0.234 158 G C 0.166 175.058 174.900 -0.015 0.000 0.989 158 G CA 0.139 45.233 45.100 -0.011 0.000 0.676 158 G HN 0.250 nan 8.290 nan 0.000 0.522 159 L N 0.505 121.668 121.223 -0.100 0.000 2.331 159 L HA 0.557 4.898 4.340 0.000 0.000 0.275 159 L C -0.116 176.666 176.870 -0.148 0.000 1.022 159 L CA -1.173 53.554 54.840 -0.189 0.000 0.812 159 L CB 1.178 43.099 42.059 -0.230 0.000 1.257 159 L HN -0.025 nan 8.230 nan 0.000 0.435 160 D N 1.183 121.502 120.400 -0.135 0.000 2.312 160 D HA 0.715 5.356 4.640 0.000 0.000 0.248 160 D C -0.399 175.906 176.300 0.008 0.000 1.086 160 D CA 0.095 54.035 54.000 -0.100 0.000 0.948 160 D CB 2.179 42.930 40.800 -0.080 0.000 1.162 160 D HN 0.642 nan 8.370 nan 0.000 0.446 161 A N 0.346 123.143 122.820 -0.039 0.000 2.566 161 A HA 0.594 4.914 4.320 0.000 0.000 0.290 161 A C -1.779 175.837 177.584 0.054 0.000 1.071 161 A CA -0.624 51.491 52.037 0.130 0.000 0.658 161 A CB 1.674 20.694 19.000 0.033 0.000 1.285 161 A HN 0.336 nan 8.150 nan 0.000 0.427 162 V N 1.884 121.889 119.914 0.152 0.000 2.697 162 V HA 0.670 4.790 4.120 0.000 0.000 0.300 162 V C -2.832 173.300 176.094 0.064 0.000 1.115 162 V CA -1.678 60.666 62.300 0.074 0.000 0.912 162 V CB 2.661 34.550 31.823 0.111 0.000 1.024 162 V HN 0.806 nan 8.190 nan 0.000 0.431 163 P HA 0.458 nan 4.420 nan 0.000 0.279 163 P C -0.957 176.355 177.300 0.019 0.000 1.239 163 P CA -0.125 62.975 63.100 -0.000 0.000 0.789 163 P CB 1.320 33.003 31.700 -0.029 0.000 0.933 164 I N 2.445 123.017 120.570 0.003 0.000 2.447 164 I HA 0.242 4.412 4.170 0.000 0.000 0.287 164 I C 1.076 177.282 176.117 0.148 0.000 1.023 164 I CA -0.261 61.064 61.300 0.042 0.000 1.083 164 I CB 2.482 40.467 38.000 -0.026 0.000 1.245 164 I HN 0.339 nan 8.210 nan 0.000 0.434 165 E N 3.452 123.760 120.200 0.179 0.000 2.473 165 E HA 0.139 4.490 4.350 0.000 0.000 0.204 165 E C 1.193 177.801 176.600 0.013 0.000 0.994 165 E CA -0.167 56.348 56.400 0.193 0.000 0.945 165 E CB 0.749 30.532 29.700 0.138 0.000 0.990 165 E HN 0.789 nan 8.360 nan 0.000 0.493 166 G N 1.824 110.639 108.800 0.025 0.000 2.985 166 G HA2 0.346 4.306 3.960 0.000 0.000 0.282 166 G HA3 0.346 4.306 3.960 0.000 0.000 0.282 166 G C -0.503 174.076 174.900 -0.534 0.000 0.791 166 G CA -0.037 44.920 45.100 -0.239 0.000 1.934 166 G HN 0.123 nan 8.290 nan 0.000 0.563 167 F N -1.067 118.227 119.950 -1.093 0.000 2.741 167 F HA 0.551 5.078 4.527 0.000 0.000 0.313 167 F C -1.400 174.095 175.800 -0.507 0.000 1.153 167 F CA -2.123 55.486 58.000 -0.651 0.000 0.931 167 F CB 1.451 40.301 39.000 -0.250 0.000 1.335 167 F HN 0.038 nan 8.300 nan 0.000 0.460 168 D N 1.581 121.993 120.400 0.021 0.000 2.428 168 D HA 0.403 5.043 4.640 0.000 0.000 0.221 168 D C 0.944 177.283 176.300 0.064 0.000 1.123 168 D CA 0.270 54.305 54.000 0.058 0.000 0.869 168 D CB 1.787 42.730 40.800 0.239 0.000 1.032 168 D HN 0.863 nan 8.370 nan 0.000 0.506 169 A N 3.767 126.478 122.820 -0.183 0.000 2.019 169 A HA -0.070 4.250 4.320 0.000 0.000 0.219 169 A C 2.067 179.719 177.584 0.113 0.000 1.164 169 A CA 1.665 53.725 52.037 0.038 0.000 0.644 169 A CB -0.175 18.773 19.000 -0.088 0.000 0.805 169 A HN 0.620 nan 8.150 nan 0.000 0.449 170 A N 0.661 123.525 122.820 0.073 0.000 1.855 170 A HA -0.039 4.281 4.320 0.000 0.000 0.215 170 A C 2.101 179.745 177.584 0.099 0.000 1.191 170 A CA 1.702 53.785 52.037 0.078 0.000 0.613 170 A CB -0.709 18.328 19.000 0.061 0.000 0.829 170 A HN 1.108 nan 8.150 nan 0.000 0.442 171 I N -2.112 118.527 120.570 0.115 0.000 2.353 171 I HA -0.086 4.084 4.170 0.000 0.000 0.248 171 I C 1.996 178.197 176.117 0.140 0.000 1.119 171 I CA 1.462 62.827 61.300 0.109 0.000 1.417 171 I CB -0.427 37.638 38.000 0.108 0.000 1.078 171 I HN 0.162 nan 8.210 nan 0.000 0.421 172 L N 1.295 122.645 121.223 0.212 0.000 2.046 172 L HA -0.153 4.187 4.340 0.000 0.000 0.208 172 L C 1.944 178.981 176.870 0.279 0.000 1.077 172 L CA 1.890 56.895 54.840 0.275 0.000 0.747 172 L CB -1.053 41.207 42.059 0.335 0.000 0.896 172 L HN 0.259 nan 8.230 nan 0.000 0.432 173 D N -0.340 120.186 120.400 0.211 0.000 2.117 173 D HA -0.146 4.494 4.640 0.000 0.000 0.197 173 D C 2.178 178.565 176.300 0.145 0.000 0.987 173 D CA 1.527 55.632 54.000 0.175 0.000 0.829 173 D CB -0.148 40.730 40.800 0.129 0.000 0.961 173 D HN 0.475 nan 8.370 nan 0.000 0.460 174 A N 0.682 123.563 122.820 0.102 0.000 1.897 174 A HA -0.157 4.164 4.320 0.000 0.000 0.215 174 A C 2.099 179.687 177.584 0.007 0.000 1.181 174 A CA 1.646 53.714 52.037 0.052 0.000 0.620 174 A CB -0.475 18.546 19.000 0.036 0.000 0.821 174 A HN 0.127 nan 8.150 nan 0.000 0.443 175 E N -0.673 119.514 120.200 -0.022 0.000 2.160 175 E HA -0.159 4.191 4.350 0.000 0.000 0.195 175 E C 0.781 177.120 176.600 -0.435 0.000 0.991 175 E CA 1.452 57.713 56.400 -0.233 0.000 0.810 175 E CB -0.352 29.175 29.700 -0.289 0.000 0.742 175 E HN 0.601 nan 8.360 nan 0.000 0.466 176 F N -1.081 118.874 119.950 0.007 0.000 2.661 176 F HA 0.374 4.901 4.527 0.000 0.000 0.306 176 F C 1.288 177.086 175.800 -0.003 0.000 1.094 176 F CA 0.215 58.212 58.000 -0.004 0.000 1.254 176 F CB 0.887 39.879 39.000 -0.013 0.000 1.040 176 F HN 0.103 nan 8.300 nan 0.000 0.562 177 G N 1.188 110.057 108.800 0.114 0.000 2.356 177 G HA2 -0.308 3.652 3.960 0.000 0.000 0.296 177 G HA3 -0.308 3.652 3.960 0.000 0.000 0.296 177 G C 0.920 175.878 174.900 0.096 0.000 1.022 177 G CA 0.311 45.459 45.100 0.080 0.000 0.961 177 G HN 0.271 nan 8.290 nan 0.000 0.510 178 L N -0.277 121.020 121.223 0.123 0.000 2.056 178 L HA 0.025 4.365 4.340 0.000 0.000 0.207 178 L C 2.859 179.793 176.870 0.106 0.000 1.078 178 L CA 2.212 57.126 54.840 0.123 0.000 0.749 178 L CB -0.525 41.615 42.059 0.136 0.000 0.901 178 L HN 0.243 nan 8.230 nan 0.000 0.433 179 K N 0.325 120.770 120.400 0.074 0.000 2.015 179 K HA -0.194 4.126 4.320 0.000 0.000 0.216 179 K C 1.837 178.448 176.600 0.017 0.000 1.052 179 K CA 1.657 57.967 56.287 0.039 0.000 0.937 179 K CB -0.597 31.922 32.500 0.033 0.000 0.719 179 K HN 0.489 nan 8.250 nan 0.000 0.446 180 E N 0.881 121.096 120.200 0.025 0.000 2.338 180 E HA -0.155 4.195 4.350 0.000 0.000 0.197 180 E C 1.432 178.042 176.600 0.015 0.000 1.007 180 E CA 0.998 57.406 56.400 0.014 0.000 0.849 180 E CB -0.207 29.504 29.700 0.019 0.000 0.774 180 E HN 0.341 nan 8.360 nan 0.000 0.506 181 K N -0.030 120.395 120.400 0.042 0.000 2.361 181 K HA 0.118 4.438 4.320 0.000 0.000 0.196 181 K C 0.831 177.434 176.600 0.005 0.000 1.039 181 K CA 0.579 56.910 56.287 0.073 0.000 1.001 181 K CB 0.402 32.978 32.500 0.128 0.000 0.795 181 K HN 0.289 nan 8.250 nan 0.000 0.495 182 G N 0.666 109.412 108.800 -0.090 0.000 2.145 182 G HA2 -0.216 3.744 3.960 0.000 0.000 0.176 182 G HA3 -0.216 3.744 3.960 0.000 0.000 0.176 182 G C -0.607 173.904 174.900 -0.648 0.000 1.013 182 G CA -0.429 44.456 45.100 -0.359 0.000 0.689 182 G HN 0.187 nan 8.290 nan 0.000 0.506 183 Y N -1.353 118.893 120.300 -0.091 0.000 2.677 183 Y HA 0.848 5.399 4.550 0.000 0.000 0.334 183 Y C 0.331 176.210 175.900 -0.033 0.000 1.154 183 Y CA -0.392 57.657 58.100 -0.085 0.000 1.070 183 Y CB 2.013 40.409 38.460 -0.107 0.000 1.294 183 Y HN 0.315 nan 8.280 nan 0.000 0.475 184 T N 0.568 115.229 114.554 0.178 0.000 2.982 184 T HA 0.462 4.812 4.350 0.000 0.000 0.321 184 T C -1.299 173.486 174.700 0.143 0.000 1.229 184 T CA -0.803 61.376 62.100 0.130 0.000 1.044 184 T CB 0.601 69.523 68.868 0.089 0.000 1.184 184 T HN 0.774 nan 8.240 nan 0.000 0.477 185 S N 3.958 119.756 115.700 0.164 0.000 2.565 185 S HA 0.517 4.987 4.470 0.000 0.000 0.276 185 S C 0.469 175.246 174.600 0.295 0.000 1.326 185 S CA -0.552 57.771 58.200 0.204 0.000 1.045 185 S CB 1.032 64.382 63.200 0.249 0.000 0.918 185 S HN 0.532 nan 8.310 nan 0.000 0.505 186 L N 2.648 124.044 121.223 0.289 0.000 2.641 186 L HA 0.467 4.807 4.340 0.000 0.000 0.207 186 L C -0.113 176.966 176.870 0.347 0.000 1.049 186 L CA 0.437 55.455 54.840 0.297 0.000 0.866 186 L CB -0.060 42.126 42.059 0.211 0.000 1.264 186 L HN 0.630 nan 8.230 nan 0.000 0.483 187 V N -0.360 119.645 119.914 0.150 0.000 2.971 187 V HA 0.575 4.695 4.120 0.000 0.000 0.309 187 V C -1.026 174.999 176.094 -0.114 0.000 1.130 187 V CA -0.832 61.475 62.300 0.012 0.000 0.964 187 V CB 2.906 34.538 31.823 -0.319 0.000 1.029 187 V HN -0.256 nan 8.190 nan 0.000 0.427 188 V N 3.653 123.415 119.914 -0.253 0.000 2.495 188 V HA 0.577 4.697 4.120 0.000 0.000 0.298 188 V C -0.611 175.417 176.094 -0.109 0.000 1.031 188 V CA -0.549 61.583 62.300 -0.281 0.000 0.871 188 V CB 2.057 33.552 31.823 -0.547 0.000 0.988 188 V HN 0.617 nan 8.190 nan 0.000 0.432 189 V N 7.013 126.917 119.914 -0.016 0.000 2.357 189 V HA 0.368 4.488 4.120 0.000 0.000 0.281 189 V C -2.612 173.495 176.094 0.021 0.000 1.015 189 V CA -1.780 60.557 62.300 0.061 0.000 0.827 189 V CB 1.689 33.661 31.823 0.248 0.000 1.018 189 V HN 0.711 nan 8.190 nan 0.000 0.432 190 P HA 0.395 nan 4.420 nan 0.000 0.280 190 P C -0.812 176.393 177.300 -0.158 0.000 1.244 190 P CA -0.090 62.870 63.100 -0.234 0.000 0.784 190 P CB 1.349 32.783 31.700 -0.443 0.000 0.913 191 V N 2.574 122.382 119.914 -0.177 0.000 2.735 191 V HA 0.906 5.027 4.120 0.000 0.000 0.310 191 V C 0.609 176.668 176.094 -0.058 0.000 1.061 191 V CA 0.040 62.326 62.300 -0.024 0.000 0.913 191 V CB 1.571 33.401 31.823 0.012 0.000 1.005 191 V HN 0.888 nan 8.190 nan 0.000 0.428 192 G N 2.532 111.379 108.800 0.078 0.000 2.600 192 G HA2 0.276 4.236 3.960 0.000 0.000 0.103 192 G HA3 0.276 4.236 3.960 0.000 0.000 0.103 192 G C -1.362 173.443 174.900 -0.159 0.000 1.090 192 G CA -0.501 44.612 45.100 0.020 0.000 1.090 192 G HN 0.616 nan 8.290 nan 0.000 0.500 193 H N 1.142 120.400 119.070 0.314 0.000 2.782 193 H HA 0.363 4.919 4.556 0.000 0.000 0.347 193 H C -0.399 174.986 175.328 0.095 0.000 1.038 193 H CA -0.403 55.738 56.048 0.156 0.000 1.255 193 H CB 1.466 31.263 29.762 0.058 0.000 1.623 193 H HN 0.809 nan 8.280 nan 0.000 0.525 194 H N 1.344 120.421 119.070 0.011 0.000 2.757 194 H HA 0.239 4.795 4.556 0.000 0.000 0.370 194 H C -0.265 175.057 175.328 -0.011 0.000 1.172 194 H CA -0.247 55.723 56.048 -0.130 0.000 1.426 194 H CB 0.863 30.535 29.762 -0.149 0.000 1.438 194 H HN 0.540 nan 8.280 nan 0.000 0.612 195 S N 0.844 116.520 115.700 -0.040 0.000 2.747 195 S HA 0.261 4.731 4.470 0.000 0.000 0.300 195 S C 1.467 176.074 174.600 0.012 0.000 1.121 195 S CA -0.313 57.855 58.200 -0.053 0.000 0.995 195 S CB 1.147 64.360 63.200 0.021 0.000 1.113 195 S HN 0.727 nan 8.310 nan 0.000 0.547 196 V N -1.519 118.399 119.914 0.006 0.000 3.026 196 V HA -0.002 4.118 4.120 0.000 0.000 0.265 196 V C 1.413 177.551 176.094 0.075 0.000 1.121 196 V CA 1.388 63.716 62.300 0.046 0.000 1.142 196 V CB -1.161 30.678 31.823 0.027 0.000 0.730 196 V HN 0.792 nan 8.190 nan 0.000 0.503 197 E N 0.885 121.128 120.200 0.073 0.000 2.502 197 E HA 0.032 4.382 4.350 0.000 0.000 0.194 197 E C 0.411 177.062 176.600 0.085 0.000 1.062 197 E CA 0.369 56.826 56.400 0.094 0.000 0.867 197 E CB -0.142 29.613 29.700 0.092 0.000 0.888 197 E HN 0.748 nan 8.360 nan 0.000 0.510 198 D N 0.850 121.275 120.400 0.041 0.000 2.470 198 D HA -0.031 4.610 4.640 0.000 0.000 0.226 198 D C 0.981 177.207 176.300 -0.124 0.000 1.196 198 D CA -0.475 53.463 54.000 -0.104 0.000 0.979 198 D CB -0.335 40.437 40.800 -0.047 0.000 1.059 198 D HN -0.039 nan 8.370 nan 0.000 0.515 199 F N 2.490 122.452 119.950 0.019 0.000 2.333 199 F HA -0.069 4.458 4.527 0.000 0.000 0.300 199 F C 1.543 177.321 175.800 -0.037 0.000 1.083 199 F CA 0.503 58.501 58.000 -0.002 0.000 1.395 199 F CB -0.912 38.097 39.000 0.014 0.000 1.056 199 F HN 0.211 nan 8.300 nan 0.000 0.529 200 N N 0.935 119.402 118.700 -0.388 0.000 2.457 200 N HA 0.035 4.775 4.740 0.000 0.000 0.180 200 N C 1.770 177.075 175.510 -0.341 0.000 1.050 200 N CA 0.883 53.822 53.050 -0.183 0.000 0.906 200 N CB -0.291 38.067 38.487 -0.215 0.000 0.968 200 N HN 0.361 nan 8.380 nan 0.000 0.445 201 A N -0.806 121.701 122.820 -0.521 0.000 2.067 201 A HA -0.068 4.252 4.320 0.000 0.000 0.219 201 A C 1.911 179.217 177.584 -0.464 0.000 1.158 201 A CA 1.846 53.345 52.037 -0.896 0.000 0.661 201 A CB -0.694 17.830 19.000 -0.793 0.000 0.801 201 A HN 0.485 nan 8.150 nan 0.000 0.452 202 T N -2.930 111.489 114.554 -0.225 0.000 3.023 202 T HA 0.472 4.822 4.350 0.000 0.000 0.253 202 T C 0.440 175.098 174.700 -0.070 0.000 1.038 202 T CA -0.327 61.704 62.100 -0.115 0.000 0.962 202 T CB -0.246 68.596 68.868 -0.043 0.000 1.018 202 T HN 0.177 nan 8.240 nan 0.000 0.521 203 L N 3.228 124.414 121.223 -0.061 0.000 2.395 203 L HA 0.427 4.767 4.340 0.000 0.000 0.269 203 L C -1.694 175.158 176.870 -0.031 0.000 1.133 203 L CA -2.209 52.623 54.840 -0.013 0.000 0.812 203 L CB 0.339 42.423 42.059 0.043 0.000 1.125 203 L HN 0.088 nan 8.230 nan 0.000 0.452 204 P HA 0.093 nan 4.420 nan 0.000 0.272 204 P C -1.051 176.249 177.300 0.000 0.000 1.223 204 P CA -0.505 62.588 63.100 -0.011 0.000 0.784 204 P CB 1.029 32.727 31.700 -0.003 0.000 0.923 205 K N 0.837 121.237 120.400 0.001 0.000 2.237 205 K HA 0.338 4.658 4.320 0.000 0.000 0.270 205 K C -0.288 176.321 176.600 0.016 0.000 1.015 205 K CA -0.364 55.930 56.287 0.013 0.000 0.949 205 K CB 0.404 32.912 32.500 0.013 0.000 0.976 205 K HN 0.432 nan 8.250 nan 0.000 0.472 206 S N 3.053 118.766 115.700 0.022 0.000 2.594 206 S HA 0.549 5.019 4.470 0.000 0.000 0.296 206 S C -1.436 173.177 174.600 0.022 0.000 1.124 206 S CA -0.919 57.294 58.200 0.021 0.000 1.011 206 S CB 0.713 63.927 63.200 0.024 0.000 1.016 206 S HN 0.583 nan 8.310 nan 0.000 0.485 207 R N 2.601 123.112 120.500 0.018 0.000 2.698 207 R HA 0.454 4.794 4.340 0.000 0.000 0.275 207 R C -1.353 174.957 176.300 0.016 0.000 1.001 207 R CA -0.897 55.214 56.100 0.019 0.000 0.896 207 R CB 0.913 31.223 30.300 0.017 0.000 1.218 207 R HN 0.534 nan 8.270 nan 0.000 0.462 208 L N 2.715 123.948 121.223 0.016 0.000 2.483 208 L HA 0.232 4.572 4.340 0.000 0.000 0.275 208 L C -1.711 175.166 176.870 0.013 0.000 1.220 208 L CA -1.132 53.717 54.840 0.014 0.000 0.833 208 L CB -0.576 41.492 42.059 0.015 0.000 1.102 208 L HN 0.391 nan 8.230 nan 0.000 0.490 209 P HA 0.122 nan 4.420 nan 0.000 0.272 209 P C 0.034 177.340 177.300 0.010 0.000 1.223 209 P CA -0.308 62.798 63.100 0.010 0.000 0.784 209 P CB 0.391 32.096 31.700 0.009 0.000 0.923 210 Q N 1.256 121.062 119.800 0.010 0.000 2.291 210 Q HA -0.165 4.175 4.340 0.000 0.000 0.205 210 Q C 1.289 177.294 176.000 0.009 0.000 0.970 210 Q CA 1.315 57.123 55.803 0.010 0.000 0.876 210 Q CB -0.437 28.306 28.738 0.009 0.000 0.935 210 Q HN 0.568 nan 8.270 nan 0.000 0.455 211 N N 0.085 118.791 118.700 0.009 0.000 2.512 211 N HA -0.104 4.636 4.740 0.000 0.000 0.183 211 N C 1.162 176.677 175.510 0.009 0.000 1.073 211 N CA 0.979 54.034 53.050 0.008 0.000 0.911 211 N CB -0.083 38.408 38.487 0.007 0.000 0.964 211 N HN 0.281 nan 8.380 nan 0.000 0.447 212 I N -0.510 120.066 120.570 0.009 0.000 2.947 212 I HA -0.034 4.136 4.170 0.000 0.000 0.263 212 I C 1.682 177.806 176.117 0.011 0.000 1.130 212 I CA 1.164 62.470 61.300 0.010 0.000 1.448 212 I CB -0.117 37.889 38.000 0.010 0.000 1.222 212 I HN 0.293 nan 8.210 nan 0.000 0.453 213 T N -1.210 113.351 114.554 0.012 0.000 3.065 213 T HA 0.219 4.569 4.350 0.000 0.000 0.252 213 T C 0.347 175.055 174.700 0.013 0.000 1.099 213 T CA 0.057 62.164 62.100 0.013 0.000 1.063 213 T CB 0.078 68.955 68.868 0.014 0.000 0.948 213 T HN 0.092 nan 8.240 nan 0.000 0.506 214 L N 1.351 122.581 121.223 0.012 0.000 2.410 214 L HA 0.635 4.975 4.340 0.000 0.000 0.270 214 L C -1.479 175.397 176.870 0.011 0.000 0.983 214 L CA -0.437 54.410 54.840 0.012 0.000 0.822 214 L CB 2.339 44.406 42.059 0.012 0.000 1.285 214 L HN -0.020 nan 8.230 nan 0.000 0.409 215 T N 2.971 117.532 114.554 0.012 0.000 2.812 215 T HA 0.394 4.744 4.350 0.000 0.000 0.282 215 T C -0.910 173.797 174.700 0.011 0.000 0.990 215 T CA -0.518 61.588 62.100 0.011 0.000 0.960 215 T CB 1.431 70.305 68.868 0.011 0.000 0.948 215 T HN 0.533 nan 8.240 nan 0.000 0.438 216 E N 2.103 122.309 120.200 0.010 0.000 2.156 216 E HA 0.548 4.898 4.350 0.000 0.000 0.279 216 E C 0.014 176.620 176.600 0.009 0.000 0.965 216 E CA -0.747 55.659 56.400 0.010 0.000 0.789 216 E CB 1.428 31.133 29.700 0.009 0.000 1.098 216 E HN 0.495 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.306 62.300 0.009 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556