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 3pso_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVLVLGDLH IPHRCNSLPA KFKKLLVPGK IQHILCTGNL CTKESYDYLK DATA SEQUENCE TLAGDVHIVR GDFDENLNYP EQKVVTVGQF KIGLIHGHQV IPWGDMASLA DATA SEQUENCE LLQRQFDVDI LISGHTHKFE AFEHENKFYI NPGSATGAYN ALETNIIPSF DATA SEQUENCE VLMDIQASTV VTYVYQLIGD DVKVERIEYK KS 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 L N 4.853 126.121 121.223 0.075 0.000 2.329 2 L HA 0.933 5.152 4.340 -0.202 0.000 0.279 2 L C -1.767 175.152 176.870 0.082 0.000 1.014 2 L CA -0.485 54.395 54.840 0.068 0.000 0.814 2 L CB 2.142 44.225 42.059 0.040 0.000 1.257 2 L HN 0.671 nan 8.230 nan 0.000 0.424 3 V N 5.764 125.727 119.914 0.082 0.000 2.444 3 V HA 0.341 4.340 4.120 -0.202 0.000 0.294 3 V C -0.531 175.602 176.094 0.065 0.000 1.022 3 V CA -0.614 61.739 62.300 0.089 0.000 0.850 3 V CB 1.563 33.430 31.823 0.073 0.000 0.992 3 V HN 0.640 nan 8.190 nan 0.000 0.426 4 L N 7.630 128.869 121.223 0.027 0.000 2.295 4 L HA 0.449 4.668 4.340 -0.202 0.000 0.288 4 L C -0.189 176.693 176.870 0.019 0.000 1.079 4 L CA 0.166 55.000 54.840 -0.011 0.000 0.830 4 L CB 0.968 42.955 42.059 -0.121 0.000 1.200 4 L HN 0.445 nan 8.230 nan 0.000 0.438 5 V N 7.730 127.687 119.914 0.071 0.000 2.318 5 V HA 0.465 4.464 4.120 -0.202 0.000 0.271 5 V C 0.409 176.558 176.094 0.090 0.000 1.030 5 V CA -0.337 62.007 62.300 0.073 0.000 0.844 5 V CB 0.651 32.530 31.823 0.094 0.000 1.015 5 V HN 0.814 nan 8.190 nan 0.000 0.460 6 L N 3.519 124.767 121.223 0.040 0.000 2.630 6 L HA 1.148 5.367 4.340 -0.202 0.000 0.249 6 L C -0.111 176.761 176.870 0.004 0.000 1.130 6 L CA -0.356 54.513 54.840 0.048 0.000 0.987 6 L CB 1.807 43.875 42.059 0.014 0.000 1.575 6 L HN 0.770 nan 8.230 nan 0.000 0.386 7 G N -1.167 107.628 108.800 -0.010 0.000 2.369 7 G HA2 0.204 4.043 3.960 -0.202 0.000 0.295 7 G HA3 0.204 4.043 3.960 -0.202 0.000 0.295 7 G C -1.381 173.469 174.900 -0.084 0.000 1.298 7 G CA -0.112 44.952 45.100 -0.060 0.000 0.940 7 G HN 1.067 nan 8.290 nan 0.000 0.536 8 D N -0.458 119.845 120.400 -0.162 0.000 2.739 8 D HA -0.145 4.373 4.640 -0.202 0.000 0.240 8 D C 1.723 177.940 176.300 -0.139 0.000 1.114 8 D CA 1.199 55.052 54.000 -0.245 0.000 0.695 8 D CB -0.940 39.620 40.800 -0.400 0.000 1.078 8 D HN 0.474 nan 8.370 nan 0.000 0.434 9 L N -0.564 120.585 121.223 -0.123 0.000 2.071 9 L HA 0.002 4.220 4.340 -0.202 0.000 0.201 9 L C 0.955 177.899 176.870 0.124 0.000 1.076 9 L CA 0.636 55.482 54.840 0.010 0.000 0.755 9 L CB -0.218 41.834 42.059 -0.012 0.000 0.915 9 L HN 0.293 nan 8.230 nan 0.000 0.445 10 H N 0.632 119.739 119.070 0.061 0.000 2.982 10 H HA -0.028 4.406 4.556 -0.203 0.000 0.336 10 H C -0.522 174.875 175.328 0.114 0.000 1.302 10 H CA 0.300 56.395 56.048 0.077 0.000 1.204 10 H CB -1.529 28.288 29.762 0.093 0.000 1.502 10 H HN 0.180 nan 8.280 nan 0.000 0.446 11 I N 2.256 122.924 120.570 0.164 0.000 2.406 11 I HA 0.259 4.307 4.170 -0.202 0.000 0.290 11 I C -2.219 173.976 176.117 0.130 0.000 0.999 11 I CA -1.607 59.774 61.300 0.134 0.000 1.124 11 I CB 2.369 40.409 38.000 0.066 0.000 1.289 11 I HN -0.059 nan 8.210 nan 0.000 0.441 12 P HA 0.459 nan 4.420 nan 0.000 0.280 12 P C -0.551 176.855 177.300 0.176 0.000 1.477 12 P CA -0.030 63.150 63.100 0.134 0.000 1.057 12 P CB 1.492 33.239 31.700 0.079 0.000 1.181 13 H N 2.570 121.702 119.070 0.104 0.000 1.719 13 H HA 0.309 4.744 4.556 -0.202 0.000 0.154 13 H C 0.825 176.227 175.328 0.124 0.000 1.014 13 H CA 0.141 56.246 56.048 0.096 0.000 1.028 13 H CB 0.972 30.789 29.762 0.092 0.000 0.866 13 H HN 0.000 nan 8.280 nan 0.000 0.314 14 R N -0.100 120.611 120.500 0.352 0.000 2.546 14 R HA 0.383 4.602 4.340 -0.202 0.000 0.320 14 R C -0.888 175.590 176.300 0.297 0.000 1.021 14 R CA 0.282 56.591 56.100 0.349 0.000 1.088 14 R CB 0.801 31.155 30.300 0.090 0.000 1.278 14 R HN 0.165 nan 8.270 nan 0.000 0.557 15 C N -1.018 118.411 119.300 0.215 0.000 2.969 15 C HA 0.070 4.408 4.460 -0.202 0.000 0.338 15 C C 0.529 175.580 174.990 0.102 0.000 1.217 15 C CA -0.842 58.261 59.018 0.142 0.000 1.146 15 C CB 1.313 29.133 27.740 0.134 0.000 1.366 15 C HN 0.403 nan 8.230 nan 0.000 0.488 16 N N 1.015 119.753 118.700 0.063 0.000 2.270 16 N HA 0.073 4.692 4.740 -0.202 0.000 0.181 16 N C 0.358 175.884 175.510 0.027 0.000 1.016 16 N CA 1.790 54.865 53.050 0.042 0.000 0.870 16 N CB 0.419 38.920 38.487 0.024 0.000 0.979 16 N HN 0.795 nan 8.380 nan 0.000 0.431 17 S N -1.550 114.160 115.700 0.016 0.000 2.683 17 S HA 0.334 4.683 4.470 -0.202 0.000 0.269 17 S C -1.784 172.804 174.600 -0.021 0.000 1.165 17 S CA -0.722 57.465 58.200 -0.020 0.000 0.840 17 S CB -0.257 62.916 63.200 -0.046 0.000 1.169 17 S HN -0.028 nan 8.310 nan 0.000 0.490 18 L N 2.878 124.056 121.223 -0.076 0.000 2.514 18 L HA 0.337 4.556 4.340 -0.202 0.000 0.280 18 L C -2.165 174.711 176.870 0.009 0.000 1.223 18 L CA -0.616 54.207 54.840 -0.028 0.000 0.864 18 L CB -0.269 41.714 42.059 -0.126 0.000 1.118 18 L HN 0.441 nan 8.230 nan 0.000 0.494 19 P HA -0.016 nan 4.420 nan 0.000 0.260 19 P C 0.053 177.346 177.300 -0.011 0.000 1.185 19 P CA 0.427 63.487 63.100 -0.067 0.000 0.763 19 P CB 0.602 32.111 31.700 -0.319 0.000 0.776 20 A N 5.868 128.679 122.820 -0.016 0.000 1.884 20 A HA -0.290 3.909 4.320 -0.202 0.000 0.219 20 A C 1.821 179.441 177.584 0.060 0.000 1.197 20 A CA 1.706 53.757 52.037 0.022 0.000 0.637 20 A CB -1.037 17.968 19.000 0.008 0.000 0.827 20 A HN 0.519 nan 8.150 nan 0.000 0.450 21 K N -1.524 118.882 120.400 0.009 0.000 2.444 21 K HA -0.145 4.054 4.320 -0.202 0.000 0.200 21 K C 1.505 178.259 176.600 0.257 0.000 1.045 21 K CA 1.359 57.679 56.287 0.056 0.000 0.934 21 K CB -0.340 32.132 32.500 -0.047 0.000 0.756 21 K HN 0.730 nan 8.250 nan 0.000 0.477 22 F N 0.950 120.970 119.950 0.116 0.000 2.298 22 F HA -0.033 4.372 4.527 -0.203 0.000 0.282 22 F C 1.937 177.790 175.800 0.089 0.000 1.045 22 F CA -0.100 58.001 58.000 0.169 0.000 1.280 22 F CB 0.161 39.276 39.000 0.191 0.000 1.114 22 F HN -0.093 nan 8.300 nan 0.000 0.546 23 K N 0.831 121.392 120.400 0.268 0.000 2.442 23 K HA -0.178 4.021 4.320 -0.202 0.000 0.200 23 K C 1.090 177.776 176.600 0.144 0.000 1.045 23 K CA 1.007 57.405 56.287 0.186 0.000 0.937 23 K CB -0.388 32.203 32.500 0.151 0.000 0.757 23 K HN 0.279 nan 8.250 nan 0.000 0.474 24 K N 0.707 121.198 120.400 0.152 0.000 2.487 24 K HA 0.060 4.259 4.320 -0.202 0.000 0.192 24 K C 1.094 177.754 176.600 0.101 0.000 1.027 24 K CA 0.515 56.871 56.287 0.115 0.000 1.054 24 K CB 0.179 32.751 32.500 0.120 0.000 0.824 24 K HN 0.220 nan 8.250 nan 0.000 0.510 25 L N -0.454 120.826 121.223 0.094 0.000 2.993 25 L HA 0.207 4.426 4.340 -0.202 0.000 0.264 25 L C 0.271 177.105 176.870 -0.060 0.000 1.154 25 L CA -0.151 54.719 54.840 0.049 0.000 0.972 25 L CB 0.396 42.527 42.059 0.120 0.000 1.373 25 L HN -0.057 nan 8.230 nan 0.000 0.564 26 L N 1.988 123.166 121.223 -0.076 0.000 2.302 26 L HA 0.368 4.587 4.340 -0.202 0.000 0.285 26 L C -0.659 176.150 176.870 -0.101 0.000 1.090 26 L CA -0.199 54.555 54.840 -0.142 0.000 0.866 26 L CB 1.087 43.062 42.059 -0.140 0.000 1.244 26 L HN -0.103 nan 8.230 nan 0.000 0.435 27 V N 5.187 125.033 119.914 -0.113 0.000 2.555 27 V HA 0.461 4.460 4.120 -0.202 0.000 0.302 27 V C -2.000 174.014 176.094 -0.134 0.000 1.038 27 V CA -1.919 60.319 62.300 -0.102 0.000 0.887 27 V CB 2.729 34.514 31.823 -0.063 0.000 0.991 27 V HN 0.455 nan 8.190 nan 0.000 0.434 28 P HA 0.253 nan 4.420 nan 0.000 0.267 28 P C 0.564 177.797 177.300 -0.112 0.000 1.200 28 P CA 1.097 64.107 63.100 -0.150 0.000 0.772 28 P CB 0.595 32.207 31.700 -0.147 0.000 0.855 29 G N 1.344 110.078 108.800 -0.111 0.000 2.182 29 G HA2 -0.235 3.603 3.960 -0.202 0.000 0.248 29 G HA3 -0.235 3.603 3.960 -0.202 0.000 0.248 29 G C 0.728 175.582 174.900 -0.076 0.000 1.042 29 G CA 0.061 45.109 45.100 -0.087 0.000 0.775 29 G HN 0.535 nan 8.290 nan 0.000 0.501 30 K N -1.281 119.067 120.400 -0.086 0.000 2.485 30 K HA 0.252 4.451 4.320 -0.202 0.000 0.200 30 K C 0.916 177.473 176.600 -0.071 0.000 1.352 30 K CA 0.365 56.609 56.287 -0.072 0.000 0.953 30 K CB 0.584 33.038 32.500 -0.077 0.000 1.387 30 K HN 0.409 nan 8.250 nan 0.000 0.512 31 I N 2.519 123.033 120.570 -0.092 0.000 2.395 31 I HA 0.081 4.130 4.170 -0.202 0.000 0.289 31 I C 1.296 177.358 176.117 -0.091 0.000 1.023 31 I CA -0.109 61.143 61.300 -0.081 0.000 1.350 31 I CB 1.250 39.189 38.000 -0.103 0.000 1.409 31 I HN -0.049 nan 8.210 nan 0.000 0.507 32 Q N 3.332 123.093 119.800 -0.065 0.000 2.061 32 Q HA 0.140 4.359 4.340 -0.202 0.000 0.195 32 Q C 0.037 175.860 176.000 -0.296 0.000 0.967 32 Q CA 1.524 57.237 55.803 -0.150 0.000 0.829 32 Q CB 0.189 28.893 28.738 -0.057 0.000 0.900 32 Q HN 0.542 nan 8.270 nan 0.000 0.450 33 H N -1.264 117.802 119.070 -0.007 0.000 2.679 33 H HA 0.495 4.931 4.556 -0.201 0.000 0.367 33 H C -0.805 174.520 175.328 -0.006 0.000 1.162 33 H CA -0.747 55.311 56.048 0.016 0.000 1.181 33 H CB 1.582 31.385 29.762 0.069 0.000 1.693 33 H HN 0.029 nan 8.280 nan 0.000 0.538 34 I N 3.110 123.756 120.570 0.127 0.000 2.465 34 I HA 0.214 4.262 4.170 -0.202 0.000 0.291 34 I C -0.590 175.591 176.117 0.107 0.000 1.014 34 I CA -0.471 60.861 61.300 0.053 0.000 1.093 34 I CB 1.957 39.928 38.000 -0.048 0.000 1.267 34 I HN 0.152 nan 8.210 nan 0.000 0.431 35 L N 5.970 127.238 121.223 0.075 0.000 2.319 35 L HA 0.532 4.751 4.340 -0.202 0.000 0.281 35 L C -0.741 176.142 176.870 0.022 0.000 1.005 35 L CA -0.494 54.387 54.840 0.069 0.000 0.828 35 L CB 1.672 43.757 42.059 0.043 0.000 1.227 35 L HN 0.590 nan 8.230 nan 0.000 0.415 36 C N 2.264 121.565 119.300 0.001 0.000 2.322 36 C HA 0.454 4.793 4.460 -0.202 0.000 0.324 36 C C 1.525 176.481 174.990 -0.057 0.000 1.284 36 C CA -0.276 58.716 59.018 -0.044 0.000 1.606 36 C CB 1.009 28.698 27.740 -0.085 0.000 2.251 36 C HN 0.942 nan 8.230 nan 0.000 0.502 37 T N 2.220 116.748 114.554 -0.042 0.000 3.366 37 T HA 0.479 4.708 4.350 -0.202 0.000 0.249 37 T C 0.910 175.532 174.700 -0.131 0.000 1.028 37 T CA 0.612 62.711 62.100 -0.002 0.000 0.938 37 T CB -0.752 68.166 68.868 0.083 0.000 1.046 37 T HN 1.971 nan 8.240 nan 0.000 0.587 38 G N 1.956 110.611 108.800 -0.242 0.000 2.782 38 G HA2 -0.218 3.621 3.960 -0.202 0.000 0.228 38 G HA3 -0.218 3.621 3.960 -0.202 0.000 0.228 38 G C -0.034 174.605 174.900 -0.435 0.000 1.372 38 G CA -0.438 44.421 45.100 -0.401 0.000 0.862 38 G HN 0.653 nan 8.290 nan 0.000 0.547 39 N N -1.545 116.893 118.700 -0.436 0.000 2.815 39 N HA -0.194 4.425 4.740 -0.202 0.000 0.248 39 N C 1.432 176.736 175.510 -0.343 0.000 1.110 39 N CA 0.565 53.344 53.050 -0.453 0.000 0.699 39 N CB -1.043 37.034 38.487 -0.684 0.000 1.040 39 N HN 0.702 nan 8.380 nan 0.000 0.555 40 L N -1.775 119.340 121.223 -0.180 0.000 2.156 40 L HA 0.004 4.223 4.340 -0.202 0.000 0.208 40 L C 1.682 178.544 176.870 -0.013 0.000 1.095 40 L CA 0.621 55.416 54.840 -0.074 0.000 0.770 40 L CB -0.151 41.903 42.059 -0.007 0.000 0.914 40 L HN 0.485 nan 8.230 nan 0.000 0.439 41 C N -0.490 118.809 119.300 -0.002 0.000 4.400 41 C HA -0.198 4.141 4.460 -0.202 0.000 0.275 41 C C 0.891 175.935 174.990 0.090 0.000 1.391 41 C CA 1.168 60.223 59.018 0.062 0.000 1.816 41 C CB -2.734 25.068 27.740 0.104 0.000 1.404 41 C HN 0.798 nan 8.230 nan 0.000 0.754 42 T N -2.885 111.726 114.554 0.095 0.000 2.733 42 T HA 0.444 4.673 4.350 -0.202 0.000 0.312 42 T C 0.224 174.998 174.700 0.124 0.000 1.590 42 T CA -0.139 62.021 62.100 0.099 0.000 1.005 42 T CB 1.078 69.999 68.868 0.089 0.000 1.528 42 T HN -0.007 nan 8.240 nan 0.000 0.496 43 K N 0.881 121.348 120.400 0.111 0.000 2.076 43 K HA 0.238 4.436 4.320 -0.202 0.000 0.204 43 K C 1.929 178.627 176.600 0.164 0.000 1.051 43 K CA 1.717 58.088 56.287 0.139 0.000 0.949 43 K CB -0.283 32.271 32.500 0.089 0.000 0.726 43 K HN 0.656 nan 8.250 nan 0.000 0.443 44 E N -0.197 120.073 120.200 0.117 0.000 2.132 44 E HA -0.298 3.930 4.350 -0.202 0.000 0.218 44 E C 1.744 178.423 176.600 0.132 0.000 1.058 44 E CA 2.418 58.882 56.400 0.107 0.000 0.882 44 E CB -0.118 29.627 29.700 0.075 0.000 0.774 44 E HN 0.259 nan 8.360 nan 0.000 0.467 45 S N -0.474 115.297 115.700 0.119 0.000 2.356 45 S HA -0.200 4.149 4.470 -0.202 0.000 0.223 45 S C 1.682 176.374 174.600 0.154 0.000 1.032 45 S CA 1.254 59.521 58.200 0.113 0.000 1.005 45 S CB -0.582 62.654 63.200 0.059 0.000 0.867 45 S HN 0.398 nan 8.310 nan 0.000 0.449 46 Y N 2.777 123.117 120.300 0.066 0.000 2.193 46 Y HA -0.247 4.181 4.550 -0.203 0.000 0.285 46 Y C 1.786 177.719 175.900 0.054 0.000 1.166 46 Y CA 1.818 59.952 58.100 0.056 0.000 1.181 46 Y CB -0.346 38.169 38.460 0.093 0.000 0.976 46 Y HN 0.256 nan 8.280 nan 0.000 0.520 47 D N -1.538 118.936 120.400 0.122 0.000 2.183 47 D HA -0.186 4.333 4.640 -0.202 0.000 0.205 47 D C 1.846 178.129 176.300 -0.028 0.000 0.962 47 D CA 1.138 55.159 54.000 0.034 0.000 0.849 47 D CB -0.751 40.119 40.800 0.117 0.000 0.978 47 D HN 0.450 nan 8.370 nan 0.000 0.488 48 Y N 2.072 122.333 120.300 -0.064 0.000 2.069 48 Y HA -0.280 4.149 4.550 -0.203 0.000 0.278 48 Y C 2.291 178.107 175.900 -0.141 0.000 1.175 48 Y CA 1.502 59.553 58.100 -0.081 0.000 1.134 48 Y CB -0.507 37.919 38.460 -0.056 0.000 0.965 48 Y HN -0.140 nan 8.280 nan 0.000 0.498 49 L N 0.360 121.543 121.223 -0.066 0.000 2.046 49 L HA -0.238 3.981 4.340 -0.202 0.000 0.208 49 L C 2.492 179.156 176.870 -0.344 0.000 1.077 49 L CA 1.602 56.311 54.840 -0.219 0.000 0.747 49 L CB -0.546 41.397 42.059 -0.192 0.000 0.896 49 L HN 0.064 nan 8.230 nan 0.000 0.432 50 K N -0.444 119.706 120.400 -0.416 0.000 2.360 50 K HA -0.143 4.056 4.320 -0.202 0.000 0.201 50 K C 2.084 178.527 176.600 -0.262 0.000 1.046 50 K CA 1.633 57.691 56.287 -0.381 0.000 0.945 50 K CB -0.424 31.832 32.500 -0.407 0.000 0.750 50 K HN 0.574 nan 8.250 nan 0.000 0.464 51 T N -1.691 112.693 114.554 -0.282 0.000 2.851 51 T HA -0.013 4.215 4.350 -0.202 0.000 0.262 51 T C 2.116 176.656 174.700 -0.267 0.000 1.043 51 T CA 0.450 62.396 62.100 -0.257 0.000 1.140 51 T CB -0.294 68.400 68.868 -0.289 0.000 0.872 51 T HN 0.083 nan 8.240 nan 0.000 0.446 52 L N 1.216 122.237 121.223 -0.337 0.000 2.141 52 L HA 0.335 4.554 4.340 -0.202 0.000 0.209 52 L C 1.425 178.168 176.870 -0.212 0.000 1.094 52 L CA 0.765 55.434 54.840 -0.286 0.000 0.763 52 L CB -0.553 41.311 42.059 -0.325 0.000 0.908 52 L HN 0.520 nan 8.230 nan 0.000 0.437 53 A N -1.571 121.122 122.820 -0.212 0.000 2.606 53 A HA 0.615 4.813 4.320 -0.202 0.000 0.293 53 A C 0.493 177.965 177.584 -0.186 0.000 1.082 53 A CA 0.007 51.935 52.037 -0.183 0.000 0.685 53 A CB 0.833 19.731 19.000 -0.170 0.000 1.284 53 A HN 0.020 nan 8.150 nan 0.000 0.408 54 G N -0.599 108.102 108.800 -0.166 0.000 2.408 54 G HA2 0.047 3.886 3.960 -0.202 0.000 0.213 54 G HA3 0.047 3.886 3.960 -0.202 0.000 0.213 54 G C 0.369 175.172 174.900 -0.162 0.000 1.177 54 G CA 0.829 45.841 45.100 -0.148 0.000 0.802 54 G HN 0.727 nan 8.290 nan 0.000 0.533 55 D N 1.593 121.877 120.400 -0.193 0.000 2.479 55 D HA 0.134 4.652 4.640 -0.202 0.000 0.253 55 D C -0.282 175.903 176.300 -0.191 0.000 1.278 55 D CA 0.119 53.991 54.000 -0.213 0.000 1.145 55 D CB 0.049 40.667 40.800 -0.304 0.000 1.118 55 D HN -0.077 nan 8.370 nan 0.000 0.513 56 V N 5.254 125.030 119.914 -0.230 0.000 2.370 56 V HA 0.179 4.178 4.120 -0.202 0.000 0.283 56 V C 0.177 176.129 176.094 -0.237 0.000 1.023 56 V CA -0.744 61.446 62.300 -0.183 0.000 0.857 56 V CB 1.612 33.305 31.823 -0.216 0.000 0.985 56 V HN 0.396 nan 8.190 nan 0.000 0.443 57 H N 5.637 124.733 119.070 0.044 0.000 2.595 57 H HA 0.543 4.978 4.556 -0.202 0.000 0.313 57 H C -0.502 174.825 175.328 -0.002 0.000 1.023 57 H CA -0.201 55.875 56.048 0.047 0.000 1.218 57 H CB 2.231 32.021 29.762 0.048 0.000 1.403 57 H HN 0.615 nan 8.280 nan 0.000 0.477 58 I N 3.506 124.116 120.570 0.066 0.000 2.646 58 I HA 0.449 4.498 4.170 -0.202 0.000 0.299 58 I C -0.643 175.402 176.117 -0.121 0.000 1.036 58 I CA -1.065 60.171 61.300 -0.106 0.000 1.074 58 I CB 1.780 39.589 38.000 -0.319 0.000 1.258 58 I HN 0.269 nan 8.210 nan 0.000 0.430 59 V N 3.764 123.601 119.914 -0.129 0.000 2.715 59 V HA 0.598 4.597 4.120 -0.202 0.000 0.310 59 V C -0.133 175.917 176.094 -0.074 0.000 1.054 59 V CA -0.955 61.322 62.300 -0.038 0.000 0.928 59 V CB 1.564 33.400 31.823 0.022 0.000 1.007 59 V HN 0.930 nan 8.190 nan 0.000 0.437 60 R N 1.855 122.391 120.500 0.061 0.000 2.401 60 R HA 0.528 4.746 4.340 -0.202 0.000 0.299 60 R C 0.509 176.820 176.300 0.018 0.000 1.064 60 R CA 0.732 56.882 56.100 0.082 0.000 1.000 60 R CB 0.539 30.929 30.300 0.149 0.000 0.973 60 R HN 1.173 nan 8.270 nan 0.000 0.438 61 G N 1.923 110.622 108.800 -0.169 0.000 2.857 61 G HA2 0.118 3.957 3.960 -0.202 0.000 0.217 61 G HA3 0.118 3.957 3.960 -0.202 0.000 0.217 61 G C -1.139 173.495 174.900 -0.442 0.000 1.357 61 G CA -0.753 44.177 45.100 -0.283 0.000 1.033 61 G HN 0.761 nan 8.290 nan 0.000 0.571 62 D N -0.970 118.963 120.400 -0.779 0.000 2.382 62 D HA 0.214 4.732 4.640 -0.202 0.000 0.259 62 D C 0.176 176.088 176.300 -0.646 0.000 1.224 62 D CA -0.378 52.950 54.000 -1.121 0.000 0.894 62 D CB -0.142 39.998 40.800 -1.100 0.000 1.127 62 D HN 0.492 nan 8.370 nan 0.000 0.487 63 F N -1.313 118.616 119.950 -0.034 0.000 2.825 63 F HA -0.280 4.125 4.527 -0.202 0.000 0.358 63 F C 0.386 176.186 175.800 0.000 0.000 0.639 63 F CA 0.365 58.366 58.000 0.002 0.000 1.153 63 F CB -2.085 36.920 39.000 0.009 0.000 1.610 63 F HN 0.315 nan 8.300 nan 0.000 0.305 64 D N 2.121 122.560 120.400 0.064 0.000 2.502 64 D HA 0.020 4.538 4.640 -0.202 0.000 0.249 64 D C 1.481 177.833 176.300 0.087 0.000 1.188 64 D CA 0.817 54.860 54.000 0.071 0.000 0.890 64 D CB 0.439 41.267 40.800 0.046 0.000 1.140 64 D HN 0.601 nan 8.370 nan 0.000 0.505 65 E N 2.555 122.802 120.200 0.079 0.000 2.481 65 E HA -0.160 4.069 4.350 -0.202 0.000 0.195 65 E C 0.141 176.722 176.600 -0.031 0.000 1.047 65 E CA -0.056 56.366 56.400 0.037 0.000 0.867 65 E CB 0.197 29.918 29.700 0.034 0.000 0.858 65 E HN 0.222 nan 8.360 nan 0.000 0.513 66 N N 1.030 119.686 118.700 -0.075 0.000 2.499 66 N HA 0.108 4.727 4.740 -0.202 0.000 0.281 66 N C 0.264 175.613 175.510 -0.268 0.000 1.098 66 N CA -0.213 52.649 53.050 -0.314 0.000 0.979 66 N CB 1.418 39.411 38.487 -0.823 0.000 1.121 66 N HN 0.078 nan 8.380 nan 0.000 0.466 67 L N 2.365 123.440 121.223 -0.248 0.000 2.638 67 L HA 0.358 4.577 4.340 -0.202 0.000 0.232 67 L C 1.059 177.852 176.870 -0.127 0.000 1.099 67 L CA 0.049 54.814 54.840 -0.125 0.000 0.883 67 L CB -0.120 41.890 42.059 -0.082 0.000 1.136 67 L HN 0.373 nan 8.230 nan 0.000 0.492 68 N N -0.494 118.061 118.700 -0.240 0.000 2.521 68 N HA -0.011 4.608 4.740 -0.202 0.000 0.188 68 N C -0.420 175.060 175.510 -0.050 0.000 1.146 68 N CA 0.339 53.290 53.050 -0.166 0.000 0.893 68 N CB -0.150 38.214 38.487 -0.206 0.000 0.975 68 N HN 0.345 nan 8.380 nan 0.000 0.451 69 Y N 1.565 121.848 120.300 -0.028 0.000 2.452 69 Y HA 0.237 4.666 4.550 -0.201 0.000 0.348 69 Y C -1.790 174.113 175.900 0.005 0.000 0.985 69 Y CA -2.851 55.243 58.100 -0.010 0.000 1.214 69 Y CB 0.540 38.987 38.460 -0.022 0.000 1.136 69 Y HN -0.043 nan 8.280 nan 0.000 0.523 70 P HA -0.081 nan 4.420 nan 0.000 0.268 70 P C 0.278 177.633 177.300 0.093 0.000 1.208 70 P CA 0.125 63.287 63.100 0.103 0.000 0.777 70 P CB 1.122 32.874 31.700 0.087 0.000 0.875 71 E N 0.614 120.853 120.200 0.066 0.000 2.208 71 E HA -0.126 4.102 4.350 -0.202 0.000 0.193 71 E C 0.581 177.212 176.600 0.051 0.000 0.988 71 E CA 1.166 57.604 56.400 0.063 0.000 0.828 71 E CB 0.373 30.096 29.700 0.038 0.000 0.763 71 E HN 0.607 nan 8.360 nan 0.000 0.478 72 Q N 0.008 119.829 119.800 0.035 0.000 2.263 72 Q HA 0.450 4.668 4.340 -0.202 0.000 0.262 72 Q C -1.097 174.914 176.000 0.018 0.000 0.984 72 Q CA -0.631 55.186 55.803 0.023 0.000 0.813 72 Q CB 1.913 30.656 28.738 0.008 0.000 1.299 72 Q HN -0.260 nan 8.270 nan 0.000 0.428 73 K N 1.509 121.915 120.400 0.010 0.000 2.118 73 K HA 0.653 4.851 4.320 -0.202 0.000 0.254 73 K C -1.058 175.519 176.600 -0.038 0.000 0.961 73 K CA -0.870 55.410 56.287 -0.011 0.000 0.876 73 K CB 2.039 34.528 32.500 -0.018 0.000 1.077 73 K HN 0.498 nan 8.250 nan 0.000 0.440 74 V N 3.330 123.212 119.914 -0.053 0.000 2.380 74 V HA 0.233 4.232 4.120 -0.202 0.000 0.286 74 V C -0.738 175.295 176.094 -0.101 0.000 1.015 74 V CA -0.943 61.320 62.300 -0.062 0.000 0.834 74 V CB 1.478 33.281 31.823 -0.032 0.000 1.009 74 V HN 0.430 nan 8.190 nan 0.000 0.428 75 V N 2.845 122.669 119.914 -0.151 0.000 2.398 75 V HA 0.481 4.479 4.120 -0.202 0.000 0.286 75 V C 0.457 176.472 176.094 -0.132 0.000 1.026 75 V CA -0.460 61.708 62.300 -0.219 0.000 0.868 75 V CB 1.673 33.259 31.823 -0.395 0.000 0.982 75 V HN 0.795 nan 8.190 nan 0.000 0.443 76 T N 4.388 118.885 114.554 -0.094 0.000 2.817 76 T HA 0.519 4.747 4.350 -0.202 0.000 0.293 76 T C -0.166 174.483 174.700 -0.085 0.000 0.964 76 T CA -0.197 61.873 62.100 -0.049 0.000 1.085 76 T CB 1.170 70.026 68.868 -0.019 0.000 0.921 76 T HN 0.493 nan 8.240 nan 0.000 0.502 77 V N 3.309 123.193 119.914 -0.050 0.000 2.419 77 V HA 0.662 4.661 4.120 -0.202 0.000 0.287 77 V C 0.958 177.100 176.094 0.081 0.000 1.017 77 V CA -0.119 62.127 62.300 -0.090 0.000 0.844 77 V CB 0.488 32.199 31.823 -0.187 0.000 1.011 77 V HN 1.207 nan 8.190 nan 0.000 0.429 78 G N 5.251 114.099 108.800 0.080 0.000 2.574 78 G HA2 -0.313 3.526 3.960 -0.202 0.000 0.301 78 G HA3 -0.313 3.526 3.960 -0.202 0.000 0.301 78 G C 0.366 175.305 174.900 0.064 0.000 1.166 78 G CA 0.826 45.994 45.100 0.113 0.000 0.971 78 G HN 0.829 nan 8.290 nan 0.000 0.542 79 Q N -0.104 119.717 119.800 0.036 0.000 2.175 79 Q HA 0.604 4.823 4.340 -0.202 0.000 0.225 79 Q C -0.562 175.241 176.000 -0.329 0.000 0.837 79 Q CA -0.140 55.566 55.803 -0.163 0.000 1.032 79 Q CB 0.587 29.165 28.738 -0.266 0.000 1.137 79 Q HN 0.325 nan 8.270 nan 0.000 0.483 80 F N 1.466 121.400 119.950 -0.026 0.000 2.402 80 F HA 0.352 4.756 4.527 -0.204 0.000 0.355 80 F C 0.313 176.098 175.800 -0.026 0.000 1.123 80 F CA -0.977 57.015 58.000 -0.013 0.000 1.021 80 F CB 1.409 40.408 39.000 -0.002 0.000 1.160 80 F HN -0.188 nan 8.300 nan 0.000 0.451 81 K N 5.069 125.538 120.400 0.114 0.000 2.349 81 K HA 0.417 4.616 4.320 -0.202 0.000 0.289 81 K C -0.672 175.967 176.600 0.065 0.000 1.064 81 K CA 0.020 56.341 56.287 0.056 0.000 0.947 81 K CB 0.480 32.993 32.500 0.023 0.000 1.007 81 K HN 0.571 nan 8.250 nan 0.000 0.478 82 I N 3.174 123.753 120.570 0.014 0.000 2.390 82 I HA 0.192 4.241 4.170 -0.202 0.000 0.283 82 I C 0.737 176.823 176.117 -0.052 0.000 1.016 82 I CA -0.814 60.478 61.300 -0.014 0.000 1.151 82 I CB 1.677 39.661 38.000 -0.028 0.000 1.293 82 I HN 0.599 nan 8.210 nan 0.000 0.458 83 G N 6.043 114.807 108.800 -0.061 0.000 2.483 83 G HA2 0.496 4.334 3.960 -0.202 0.000 0.248 83 G HA3 0.496 4.334 3.960 -0.202 0.000 0.248 83 G C -1.083 173.780 174.900 -0.061 0.000 1.248 83 G CA -0.156 44.909 45.100 -0.058 0.000 0.838 83 G HN 0.442 nan 8.290 nan 0.000 0.566 84 L N 1.973 123.172 121.223 -0.039 0.000 2.505 84 L HA 0.770 4.989 4.340 -0.202 0.000 0.266 84 L C -1.099 175.773 176.870 0.004 0.000 0.954 84 L CA -0.726 54.100 54.840 -0.023 0.000 0.852 84 L CB 1.720 43.765 42.059 -0.023 0.000 1.282 84 L HN 0.569 nan 8.230 nan 0.000 0.403 85 I N 2.725 123.308 120.570 0.022 0.000 2.841 85 I HA 0.284 4.332 4.170 -0.202 0.000 0.298 85 I C 0.262 176.450 176.117 0.118 0.000 1.304 85 I CA -0.586 60.746 61.300 0.054 0.000 1.019 85 I CB 2.103 40.118 38.000 0.026 0.000 1.282 85 I HN 0.901 nan 8.210 nan 0.000 0.432 86 H N 5.272 124.367 119.070 0.042 0.000 2.387 86 H HA 0.007 4.442 4.556 -0.201 0.000 0.299 86 H C 1.304 176.694 175.328 0.104 0.000 1.099 86 H CA 1.960 58.052 56.048 0.073 0.000 1.315 86 H CB 0.082 29.909 29.762 0.108 0.000 1.380 86 H HN 0.844 nan 8.280 nan 0.000 0.513 87 G N -0.383 108.410 108.800 -0.012 0.000 2.141 87 G HA2 -0.314 3.525 3.960 -0.202 0.000 0.242 87 G HA3 -0.314 3.525 3.960 -0.202 0.000 0.242 87 G C 1.058 175.788 174.900 -0.284 0.000 0.982 87 G CA 0.736 45.769 45.100 -0.112 0.000 0.662 87 G HN 0.745 nan 8.290 nan 0.000 0.527 88 H N -0.982 117.652 119.070 -0.727 0.000 2.451 88 H HA 0.162 4.596 4.556 -0.203 0.000 0.294 88 H C 2.187 177.247 175.328 -0.448 0.000 1.028 88 H CA 1.290 56.712 56.048 -1.043 0.000 1.349 88 H CB -0.621 28.333 29.762 -1.347 0.000 1.444 88 H HN 0.360 nan 8.280 nan 0.000 0.538 89 Q N 1.567 120.679 119.800 -1.147 0.000 2.129 89 Q HA -0.184 4.034 4.340 -0.202 0.000 0.218 89 Q C 0.739 176.503 176.000 -0.392 0.000 1.040 89 Q CA 2.138 57.462 55.803 -0.798 0.000 0.913 89 Q CB -0.695 27.756 28.738 -0.478 0.000 1.030 89 Q HN 0.273 nan 8.270 nan 0.000 0.419 90 V N 0.362 120.125 119.914 -0.253 0.000 4.364 90 V HA -0.213 3.786 4.120 -0.202 0.000 0.463 90 V C -0.513 175.500 176.094 -0.136 0.000 0.683 90 V CA 0.425 62.645 62.300 -0.134 0.000 1.829 90 V CB -0.319 31.458 31.823 -0.076 0.000 2.191 90 V HN 0.378 nan 8.190 nan 0.000 0.495 91 I N 9.662 130.139 120.570 -0.155 0.000 2.315 91 I HA 0.462 4.511 4.170 -0.202 0.000 0.291 91 I C -1.717 174.294 176.117 -0.176 0.000 1.006 91 I CA -2.231 58.956 61.300 -0.189 0.000 1.265 91 I CB 1.723 39.572 38.000 -0.252 0.000 1.387 91 I HN 0.483 nan 8.210 nan 0.000 0.475 92 P HA -0.073 nan 4.420 nan 0.000 0.256 92 P C 0.110 177.396 177.300 -0.024 0.000 1.173 92 P CA 0.500 63.591 63.100 -0.014 0.000 0.768 92 P CB 0.145 31.839 31.700 -0.009 0.000 0.758 93 W N 3.497 124.783 121.300 -0.023 0.000 2.338 93 W HA -0.133 4.402 4.660 -0.208 0.000 0.304 93 W C 2.427 178.930 176.519 -0.027 0.000 1.212 93 W CA 2.040 59.370 57.345 -0.024 0.000 1.264 93 W CB -0.590 28.862 29.460 -0.014 0.000 1.142 93 W HN 0.468 nan 8.180 nan 0.000 0.512 94 G N -1.300 107.645 108.800 0.243 0.000 2.598 94 G HA2 -0.175 3.664 3.960 -0.202 0.000 0.215 94 G HA3 -0.175 3.664 3.960 -0.202 0.000 0.215 94 G C 0.006 174.950 174.900 0.074 0.000 1.131 94 G CA 0.344 45.537 45.100 0.155 0.000 0.785 94 G HN 0.041 nan 8.290 nan 0.000 0.539 95 D N 0.896 121.312 120.400 0.027 0.000 2.470 95 D HA 0.148 4.667 4.640 -0.202 0.000 0.226 95 D C 1.935 178.208 176.300 -0.046 0.000 1.196 95 D CA -0.337 53.653 54.000 -0.017 0.000 0.979 95 D CB 0.122 40.896 40.800 -0.042 0.000 1.059 95 D HN -0.101 nan 8.370 nan 0.000 0.515 96 M N 2.052 121.642 119.600 -0.018 0.000 2.149 96 M HA -0.120 4.239 4.480 -0.202 0.000 0.261 96 M C 2.029 178.290 176.300 -0.066 0.000 1.064 96 M CA 0.902 56.184 55.300 -0.029 0.000 1.102 96 M CB -1.391 31.212 32.600 0.005 0.000 1.369 96 M HN 0.454 nan 8.290 nan 0.000 0.408 97 A N 0.119 122.906 122.820 -0.055 0.000 1.851 97 A HA -0.171 4.028 4.320 -0.202 0.000 0.216 97 A C 2.561 180.089 177.584 -0.093 0.000 1.195 97 A CA 2.442 54.441 52.037 -0.063 0.000 0.622 97 A CB -1.129 17.843 19.000 -0.046 0.000 0.831 97 A HN 0.469 nan 8.150 nan 0.000 0.444 98 S N -0.573 115.065 115.700 -0.104 0.000 2.380 98 S HA -0.179 4.169 4.470 -0.202 0.000 0.229 98 S C 1.815 176.292 174.600 -0.205 0.000 1.043 98 S CA 1.700 59.816 58.200 -0.139 0.000 1.038 98 S CB -0.461 62.655 63.200 -0.140 0.000 0.872 98 S HN 0.366 nan 8.310 nan 0.000 0.456 99 L N 1.256 122.333 121.223 -0.243 0.000 2.042 99 L HA -0.064 4.155 4.340 -0.202 0.000 0.210 99 L C 2.528 179.223 176.870 -0.291 0.000 1.076 99 L CA 1.814 56.444 54.840 -0.349 0.000 0.749 99 L CB -1.101 40.751 42.059 -0.346 0.000 0.893 99 L HN 0.316 nan 8.230 nan 0.000 0.432 100 A N -1.191 121.517 122.820 -0.188 0.000 2.015 100 A HA -0.079 4.120 4.320 -0.202 0.000 0.219 100 A C 2.042 179.539 177.584 -0.146 0.000 1.163 100 A CA 1.101 53.050 52.037 -0.147 0.000 0.646 100 A CB -0.648 18.297 19.000 -0.092 0.000 0.806 100 A HN 0.391 nan 8.150 nan 0.000 0.448 101 L N -0.714 120.420 121.223 -0.147 0.000 2.599 101 L HA 0.066 4.284 4.340 -0.202 0.000 0.230 101 L C 1.408 178.189 176.870 -0.149 0.000 1.141 101 L CA -0.007 54.761 54.840 -0.120 0.000 0.877 101 L CB 0.052 42.053 42.059 -0.096 0.000 1.009 101 L HN 0.191 nan 8.230 nan 0.000 0.447 102 L N -0.997 120.079 121.223 -0.245 0.000 2.515 102 L HA 0.089 4.308 4.340 -0.202 0.000 0.223 102 L C 2.184 178.817 176.870 -0.395 0.000 1.079 102 L CA 0.978 55.608 54.840 -0.350 0.000 0.857 102 L CB -0.586 41.125 42.059 -0.581 0.000 1.050 102 L HN 0.263 nan 8.230 nan 0.000 0.476 103 Q N -0.385 119.232 119.800 -0.304 0.000 2.541 103 Q HA -0.149 4.070 4.340 -0.202 0.000 0.215 103 Q C 1.912 177.887 176.000 -0.041 0.000 0.977 103 Q CA 0.518 56.216 55.803 -0.174 0.000 0.934 103 Q CB 0.044 28.711 28.738 -0.119 0.000 0.988 103 Q HN 0.473 nan 8.270 nan 0.000 0.521 104 R N 0.133 120.605 120.500 -0.045 0.000 2.090 104 R HA -0.037 4.182 4.340 -0.202 0.000 0.219 104 R C 1.818 178.148 176.300 0.050 0.000 1.100 104 R CA 0.532 56.632 56.100 -0.001 0.000 0.991 104 R CB 0.388 30.674 30.300 -0.022 0.000 0.893 104 R HN 0.055 nan 8.270 nan 0.000 0.443 105 Q N -0.535 119.322 119.800 0.095 0.000 2.311 105 Q HA -0.043 4.175 4.340 -0.202 0.000 0.203 105 Q C 1.270 177.480 176.000 0.351 0.000 0.954 105 Q CA 0.969 56.890 55.803 0.196 0.000 0.885 105 Q CB 0.226 29.107 28.738 0.238 0.000 0.963 105 Q HN 0.289 nan 8.270 nan 0.000 0.471 106 F N 0.037 119.957 119.950 -0.050 0.000 2.698 106 F HA 0.062 4.472 4.527 -0.195 0.000 0.295 106 F C 0.952 176.736 175.800 -0.026 0.000 1.124 106 F CA -0.368 57.612 58.000 -0.035 0.000 1.426 106 F CB 0.058 39.056 39.000 -0.003 0.000 1.120 106 F HN -0.063 nan 8.300 nan 0.000 0.583 107 D N 1.568 122.068 120.400 0.168 0.000 2.896 107 D HA 0.288 4.807 4.640 -0.202 0.000 0.240 107 D C -0.306 176.022 176.300 0.046 0.000 1.193 107 D CA 0.182 54.235 54.000 0.088 0.000 0.983 107 D CB -0.209 40.629 40.800 0.064 0.000 1.074 107 D HN 0.026 nan 8.370 nan 0.000 0.496 108 V N -1.544 118.382 119.914 0.020 0.000 3.160 108 V HA 0.549 4.548 4.120 -0.202 0.000 0.310 108 V C 0.409 176.503 176.094 -0.000 0.000 1.181 108 V CA -0.758 61.542 62.300 -0.001 0.000 1.047 108 V CB 2.160 33.963 31.823 -0.035 0.000 1.068 108 V HN -0.093 nan 8.190 nan 0.000 0.441 109 D N 0.476 120.911 120.400 0.059 0.000 2.269 109 D HA 0.246 4.765 4.640 -0.202 0.000 0.220 109 D C 0.292 176.657 176.300 0.108 0.000 0.962 109 D CA 1.271 55.369 54.000 0.163 0.000 0.884 109 D CB 0.489 41.483 40.800 0.322 0.000 1.023 109 D HN 0.478 nan 8.370 nan 0.000 0.484 110 I N 1.275 121.895 120.570 0.083 0.000 2.354 110 I HA 0.187 4.235 4.170 -0.202 0.000 0.292 110 I C -0.427 175.578 176.117 -0.186 0.000 0.989 110 I CA -0.366 60.912 61.300 -0.038 0.000 1.188 110 I CB 1.859 39.890 38.000 0.052 0.000 1.342 110 I HN -0.232 nan 8.210 nan 0.000 0.457 111 L N 7.498 128.489 121.223 -0.388 0.000 2.287 111 L HA 0.562 4.781 4.340 -0.202 0.000 0.287 111 L C -0.641 176.063 176.870 -0.277 0.000 1.022 111 L CA -0.029 54.584 54.840 -0.379 0.000 0.814 111 L CB 0.816 42.502 42.059 -0.622 0.000 1.217 111 L HN 0.443 nan 8.230 nan 0.000 0.420 112 I N 2.817 123.289 120.570 -0.164 0.000 2.474 112 I HA 0.635 4.684 4.170 -0.202 0.000 0.294 112 I C -0.051 176.023 176.117 -0.072 0.000 1.005 112 I CA -0.129 61.105 61.300 -0.110 0.000 1.113 112 I CB 2.049 40.015 38.000 -0.056 0.000 1.289 112 I HN 0.650 nan 8.210 nan 0.000 0.436 113 S N 3.475 119.143 115.700 -0.054 0.000 2.688 113 S HA 0.940 5.289 4.470 -0.202 0.000 0.275 113 S C -0.598 174.018 174.600 0.027 0.000 1.175 113 S CA -0.063 58.136 58.200 -0.001 0.000 0.818 113 S CB 1.979 65.167 63.200 -0.019 0.000 1.157 113 S HN 0.835 nan 8.310 nan 0.000 0.482 114 G N -0.531 108.316 108.800 0.078 0.000 3.198 114 G HA2 0.508 4.347 3.960 -0.202 0.000 0.166 114 G HA3 0.508 4.347 3.960 -0.202 0.000 0.166 114 G C 0.243 175.216 174.900 0.121 0.000 1.134 114 G CA 1.144 46.300 45.100 0.094 0.000 0.941 114 G HN 1.979 nan 8.290 nan 0.000 0.639 115 H N -1.683 117.390 119.070 0.005 0.000 4.796 115 H HA -0.346 4.088 4.556 -0.204 0.000 0.086 115 H C 1.917 177.409 175.328 0.273 0.000 0.585 115 H CA 3.777 59.830 56.048 0.009 0.000 1.116 115 H CB -1.578 27.891 29.762 -0.488 0.000 0.488 115 H HN 0.893 nan 8.280 nan 0.000 0.720 116 T N -2.968 111.650 114.554 0.107 0.000 2.951 116 T HA -0.123 4.105 4.350 -0.202 0.000 0.268 116 T C 1.241 176.075 174.700 0.223 0.000 1.073 116 T CA 1.587 63.736 62.100 0.081 0.000 1.134 116 T CB -0.393 68.520 68.868 0.075 0.000 0.884 116 T HN 0.851 nan 8.240 nan 0.000 0.479 117 H N 0.292 119.380 119.070 0.030 0.000 4.392 117 H HA -0.114 4.319 4.556 -0.204 0.000 0.131 117 H C -0.278 175.116 175.328 0.109 0.000 0.736 117 H CA 1.465 57.562 56.048 0.082 0.000 1.251 117 H CB -1.287 28.515 29.762 0.066 0.000 0.781 117 H HN 0.466 nan 8.280 nan 0.000 0.503 118 K N 1.952 122.469 120.400 0.194 0.000 2.316 118 K HA 0.150 4.349 4.320 -0.202 0.000 0.289 118 K C 0.483 177.172 176.600 0.148 0.000 1.070 118 K CA -0.137 56.249 56.287 0.165 0.000 0.928 118 K CB 0.551 33.113 32.500 0.104 0.000 1.039 118 K HN 0.075 nan 8.250 nan 0.000 0.480 119 F N 2.496 122.488 119.950 0.070 0.000 2.646 119 F HA -0.051 4.363 4.527 -0.189 0.000 0.321 119 F C 0.107 175.931 175.800 0.041 0.000 1.241 119 F CA 0.441 58.472 58.000 0.050 0.000 1.365 119 F CB 0.510 39.543 39.000 0.055 0.000 1.143 119 F HN 0.693 nan 8.300 nan 0.000 0.601 120 E N 1.271 120.606 120.200 -1.441 0.000 3.097 120 E HA 0.519 4.748 4.350 -0.202 0.000 0.325 120 E C -2.188 173.948 176.600 -0.774 0.000 1.093 120 E CA -0.326 55.446 56.400 -1.048 0.000 0.893 120 E CB 0.678 30.134 29.700 -0.406 0.000 1.209 120 E HN 1.133 nan 8.360 nan 0.000 0.462 121 A N 3.036 125.517 122.820 -0.565 0.000 2.540 121 A HA 0.860 5.059 4.320 -0.202 0.000 0.297 121 A C -1.657 175.770 177.584 -0.263 0.000 1.056 121 A CA -0.414 51.356 52.037 -0.445 0.000 0.700 121 A CB 0.633 19.583 19.000 -0.084 0.000 1.280 121 A HN 0.928 nan 8.150 nan 0.000 0.398 122 F N -0.902 118.638 119.950 -0.683 0.000 2.829 122 F HA 0.680 5.187 4.527 -0.033 0.000 0.319 122 F C -1.096 174.517 175.800 -0.312 0.000 1.153 122 F CA -0.686 57.110 58.000 -0.340 0.000 0.912 122 F CB 0.648 39.524 39.000 -0.207 0.000 1.292 122 F HN 0.690 nan 8.300 nan 0.000 0.447 123 E N 0.978 121.459 120.200 0.468 0.000 2.248 123 E HA 0.404 4.633 4.350 -0.202 0.000 0.272 123 E C -1.606 175.276 176.600 0.471 0.000 1.008 123 E CA -0.627 56.040 56.400 0.445 0.000 0.856 123 E CB 0.962 30.910 29.700 0.413 0.000 1.120 123 E HN 0.765 nan 8.360 nan 0.000 0.397 124 H N 3.559 122.800 119.070 0.284 0.000 3.267 124 H HA 0.043 4.457 4.556 -0.237 0.000 0.319 124 H C -1.155 174.302 175.328 0.214 0.000 1.191 124 H CA -0.179 55.969 56.048 0.167 0.000 1.562 124 H CB 0.372 30.127 29.762 -0.012 0.000 2.076 124 H HN 0.729 nan 8.280 nan 0.000 0.429 125 E N 3.079 123.229 120.200 -0.083 0.000 2.340 125 E HA -0.251 3.977 4.350 -0.202 0.000 0.240 125 E C 0.165 176.857 176.600 0.153 0.000 1.154 125 E CA 0.919 57.317 56.400 -0.004 0.000 0.717 125 E CB -1.505 28.192 29.700 -0.005 0.000 1.250 125 E HN 0.882 nan 8.360 nan 0.000 0.386 126 N N -0.402 118.422 118.700 0.206 0.000 2.747 126 N HA -0.189 4.429 4.740 -0.202 0.000 0.249 126 N C -1.182 174.536 175.510 0.346 0.000 1.107 126 N CA 1.688 54.915 53.050 0.296 0.000 0.707 126 N CB -0.136 38.468 38.487 0.195 0.000 1.054 126 N HN 0.344 nan 8.380 nan 0.000 0.555 127 K N -0.099 120.474 120.400 0.289 0.000 2.469 127 K HA 0.397 4.595 4.320 -0.202 0.000 0.254 127 K C -0.902 175.662 176.600 -0.061 0.000 0.939 127 K CA -0.585 55.781 56.287 0.133 0.000 0.812 127 K CB 1.388 33.928 32.500 0.066 0.000 1.301 127 K HN 0.012 nan 8.250 nan 0.000 0.433 128 F N 1.759 121.322 119.950 -0.645 0.000 2.421 128 F HA 0.408 4.817 4.527 -0.197 0.000 0.337 128 F C -0.757 174.740 175.800 -0.505 0.000 1.105 128 F CA -0.746 56.868 58.000 -0.643 0.000 1.049 128 F CB 0.730 39.170 39.000 -0.933 0.000 1.139 128 F HN 0.380 nan 8.300 nan 0.000 0.479 129 Y N 5.507 125.139 120.300 -1.114 0.000 2.409 129 Y HA 0.712 5.166 4.550 -0.160 0.000 0.339 129 Y C -0.282 174.971 175.900 -1.078 0.000 1.033 129 Y CA -1.020 56.467 58.100 -1.023 0.000 1.094 129 Y CB 1.686 39.346 38.460 -1.333 0.000 1.210 129 Y HN 0.255 nan 8.280 nan 0.000 0.456 130 I N 2.806 123.068 120.570 -0.513 0.000 2.649 130 I HA 0.172 4.221 4.170 -0.202 0.000 0.289 130 I C -1.329 174.667 176.117 -0.201 0.000 1.222 130 I CA -0.767 60.320 61.300 -0.355 0.000 1.046 130 I CB 2.060 39.955 38.000 -0.176 0.000 1.272 130 I HN 0.604 nan 8.210 nan 0.000 0.425 131 N N 8.050 126.649 118.700 -0.168 0.000 2.446 131 N HA 0.370 4.988 4.740 -0.202 0.000 0.265 131 N C -2.174 173.365 175.510 0.048 0.000 0.975 131 N CA -1.898 51.116 53.050 -0.060 0.000 0.928 131 N CB 2.589 41.036 38.487 -0.068 0.000 1.160 131 N HN 0.280 nan 8.380 nan 0.000 0.495 132 P HA 0.111 nan 4.420 nan 0.000 0.247 132 P C 0.760 178.178 177.300 0.196 0.000 1.225 132 P CA 0.389 63.589 63.100 0.167 0.000 0.768 132 P CB -0.148 31.629 31.700 0.127 0.000 1.020 133 G N 0.592 109.494 108.800 0.171 0.000 2.682 133 G HA2 -0.243 3.596 3.960 -0.202 0.000 0.256 133 G HA3 -0.243 3.596 3.960 -0.202 0.000 0.256 133 G C -0.401 174.548 174.900 0.082 0.000 1.333 133 G CA -0.103 45.095 45.100 0.163 0.000 0.904 133 G HN 0.436 nan 8.290 nan 0.000 0.569 134 S N -0.100 115.651 115.700 0.086 0.000 2.452 134 S HA 0.602 4.951 4.470 -0.202 0.000 0.284 134 S C 1.468 176.186 174.600 0.196 0.000 1.171 134 S CA 0.576 58.813 58.200 0.061 0.000 1.064 134 S CB 1.030 64.280 63.200 0.084 0.000 0.967 134 S HN 2.006 nan 8.310 nan 0.000 0.484 135 A N 3.808 126.741 122.820 0.189 0.000 1.972 135 A HA -0.024 4.175 4.320 -0.202 0.000 0.219 135 A C 2.080 179.899 177.584 0.392 0.000 1.169 135 A CA 1.916 54.138 52.037 0.308 0.000 0.635 135 A CB -1.004 18.100 19.000 0.172 0.000 0.810 135 A HN 1.006 nan 8.150 nan 0.000 0.446 136 T N -3.891 110.810 114.554 0.245 0.000 3.163 136 T HA 0.395 4.623 4.350 -0.202 0.000 0.252 136 T C 1.172 175.991 174.700 0.198 0.000 1.056 136 T CA 0.930 63.154 62.100 0.206 0.000 0.947 136 T CB -0.482 68.479 68.868 0.156 0.000 1.016 136 T HN 1.621 nan 8.240 nan 0.000 0.554 137 G N 1.463 110.402 108.800 0.232 0.000 2.341 137 G HA2 -0.069 3.770 3.960 -0.202 0.000 0.292 137 G HA3 -0.069 3.770 3.960 -0.202 0.000 0.292 137 G C 0.402 175.446 174.900 0.240 0.000 1.021 137 G CA 0.087 45.316 45.100 0.215 0.000 0.905 137 G HN 1.209 nan 8.290 nan 0.000 0.508 138 A N -0.484 122.520 122.820 0.308 0.000 2.366 138 A HA 0.654 4.853 4.320 -0.202 0.000 0.250 138 A C 0.334 178.116 177.584 0.329 0.000 1.099 138 A CA 0.251 52.495 52.037 0.345 0.000 0.794 138 A CB 0.312 19.542 19.000 0.384 0.000 1.056 138 A HN 1.684 nan 8.150 nan 0.000 0.499 139 Y N 0.439 120.782 120.300 0.071 0.000 2.376 139 Y HA 0.675 5.104 4.550 -0.203 0.000 0.325 139 Y C 0.037 175.812 175.900 -0.208 0.000 1.199 139 Y CA -1.102 56.972 58.100 -0.044 0.000 1.206 139 Y CB 0.940 39.386 38.460 -0.024 0.000 1.229 139 Y HN 0.786 nan 8.280 nan 0.000 0.480 140 N N 1.382 119.881 118.700 -0.335 0.000 3.091 140 N HA 0.490 5.109 4.740 -0.202 0.000 0.329 140 N C 0.568 175.985 175.510 -0.155 0.000 1.430 140 N CA -0.506 52.274 53.050 -0.450 0.000 0.755 140 N CB 0.515 38.649 38.487 -0.588 0.000 1.626 140 N HN 0.830 nan 8.380 nan 0.000 0.614 141 A N -0.342 122.400 122.820 -0.129 0.000 1.927 141 A HA -0.132 4.067 4.320 -0.202 0.000 0.220 141 A C 1.727 179.318 177.584 0.011 0.000 1.185 141 A CA 2.225 54.248 52.037 -0.024 0.000 0.639 141 A CB -1.395 17.598 19.000 -0.011 0.000 0.820 141 A HN 0.613 nan 8.150 nan 0.000 0.451 142 L N -0.204 121.012 121.223 -0.011 0.000 1.842 142 L HA 0.021 4.240 4.340 -0.202 0.000 0.229 142 L C 1.575 178.465 176.870 0.033 0.000 1.096 142 L CA 1.283 56.129 54.840 0.011 0.000 0.859 142 L CB -1.296 40.765 42.059 0.003 0.000 0.897 142 L HN 0.604 nan 8.230 nan 0.000 0.445 143 E N -1.436 118.785 120.200 0.035 0.000 3.837 143 E HA 0.259 4.488 4.350 -0.202 0.000 0.280 143 E C 0.470 177.114 176.600 0.074 0.000 1.282 143 E CA -0.019 56.409 56.400 0.047 0.000 1.431 143 E CB 0.631 30.356 29.700 0.043 0.000 1.509 143 E HN 0.344 nan 8.360 nan 0.000 0.728 144 T N -1.804 112.787 114.554 0.062 0.000 3.211 144 T HA 0.077 4.305 4.350 -0.202 0.000 0.261 144 T C -0.339 174.399 174.700 0.064 0.000 0.880 144 T CA -0.299 61.842 62.100 0.068 0.000 0.903 144 T CB -0.140 68.725 68.868 -0.004 0.000 1.264 144 T HN 0.248 nan 8.240 nan 0.000 0.532 145 N N 2.468 121.197 118.700 0.048 0.000 2.498 145 N HA 0.371 4.990 4.740 -0.202 0.000 0.277 145 N C -1.165 174.388 175.510 0.071 0.000 1.208 145 N CA 0.392 53.471 53.050 0.048 0.000 1.029 145 N CB -0.285 38.222 38.487 0.034 0.000 1.403 145 N HN 0.547 nan 8.380 nan 0.000 0.500 146 I N 2.725 123.350 120.570 0.091 0.000 2.512 146 I HA 0.299 4.348 4.170 -0.202 0.000 0.287 146 I C -0.072 176.119 176.117 0.123 0.000 1.069 146 I CA -0.691 60.683 61.300 0.123 0.000 1.056 146 I CB 1.883 39.980 38.000 0.162 0.000 1.229 146 I HN 0.118 nan 8.210 nan 0.000 0.429 147 I N 8.195 128.835 120.570 0.118 0.000 2.505 147 I HA 0.121 4.170 4.170 -0.202 0.000 0.287 147 I C -2.054 174.151 176.117 0.148 0.000 1.104 147 I CA -1.408 59.953 61.300 0.101 0.000 1.387 147 I CB 0.240 38.283 38.000 0.072 0.000 1.404 147 I HN 0.156 nan 8.210 nan 0.000 0.528 148 P HA 0.055 nan 4.420 nan 0.000 0.267 148 P C -0.862 176.692 177.300 0.424 0.000 1.205 148 P CA 0.201 63.471 63.100 0.283 0.000 0.765 148 P CB 0.665 32.471 31.700 0.176 0.000 0.828 149 S N 2.192 118.123 115.700 0.385 0.000 2.638 149 S HA 0.891 5.240 4.470 -0.202 0.000 0.274 149 S C -0.931 173.738 174.600 0.114 0.000 1.157 149 S CA -0.755 57.554 58.200 0.182 0.000 0.826 149 S CB 1.494 64.703 63.200 0.014 0.000 1.139 149 S HN 0.424 nan 8.310 nan 0.000 0.474 150 F N -1.962 117.923 119.950 -0.108 0.000 2.745 150 F HA 0.905 5.312 4.527 -0.200 0.000 0.316 150 F C -1.934 173.866 175.800 -0.000 0.000 1.155 150 F CA -1.288 56.653 58.000 -0.099 0.000 0.937 150 F CB 0.756 39.599 39.000 -0.261 0.000 1.361 150 F HN 0.519 nan 8.300 nan 0.000 0.472 151 V N 2.230 122.337 119.914 0.322 0.000 2.735 151 V HA 0.604 4.603 4.120 -0.202 0.000 0.310 151 V C -0.663 175.635 176.094 0.341 0.000 1.061 151 V CA -0.722 61.735 62.300 0.262 0.000 0.913 151 V CB 1.987 33.943 31.823 0.222 0.000 1.005 151 V HN 0.759 nan 8.190 nan 0.000 0.428 152 L N 4.645 126.073 121.223 0.341 0.000 2.330 152 L HA 0.696 4.915 4.340 -0.202 0.000 0.271 152 L C -0.492 176.547 176.870 0.282 0.000 1.013 152 L CA -0.498 54.503 54.840 0.268 0.000 0.816 152 L CB 2.026 44.220 42.059 0.225 0.000 1.287 152 L HN 0.453 nan 8.230 nan 0.000 0.435 153 M N 1.738 121.451 119.600 0.189 0.000 2.263 153 M HA 0.268 4.626 4.480 -0.202 0.000 0.295 153 M C -1.593 174.773 176.300 0.110 0.000 1.028 153 M CA -0.646 54.734 55.300 0.133 0.000 0.921 153 M CB 2.190 34.816 32.600 0.043 0.000 1.601 153 M HN 0.368 nan 8.290 nan 0.000 0.440 154 D N 4.265 124.741 120.400 0.126 0.000 2.317 154 D HA 0.376 4.895 4.640 -0.202 0.000 0.234 154 D C -0.974 175.313 176.300 -0.023 0.000 1.112 154 D CA -0.210 53.840 54.000 0.083 0.000 0.840 154 D CB 0.797 41.687 40.800 0.150 0.000 1.078 154 D HN 0.423 nan 8.370 nan 0.000 0.486 155 I N 3.873 124.422 120.570 -0.034 0.000 2.321 155 I HA 0.327 4.375 4.170 -0.202 0.000 0.291 155 I C 0.049 176.177 176.117 0.019 0.000 0.998 155 I CA -0.503 60.743 61.300 -0.090 0.000 1.227 155 I CB 1.049 39.004 38.000 -0.074 0.000 1.368 155 I HN 0.433 nan 8.210 nan 0.000 0.466 156 Q N 4.420 124.247 119.800 0.045 0.000 2.340 156 Q HA 0.561 4.780 4.340 -0.202 0.000 0.276 156 Q C -0.011 176.060 176.000 0.118 0.000 1.048 156 Q CA -0.036 55.817 55.803 0.084 0.000 0.832 156 Q CB 2.866 31.634 28.738 0.050 0.000 1.373 156 Q HN 0.851 nan 8.270 nan 0.000 0.409 157 A N 1.490 124.369 122.820 0.097 0.000 5.395 157 A HA -0.318 3.881 4.320 -0.202 0.000 0.324 157 A C 0.473 178.122 177.584 0.109 0.000 1.813 157 A CA 1.930 54.006 52.037 0.065 0.000 0.714 157 A CB -2.130 16.887 19.000 0.030 0.000 1.374 157 A HN 1.360 nan 8.150 nan 0.000 0.390 158 S N -0.942 114.786 115.700 0.048 0.000 2.537 158 S HA 0.531 4.880 4.470 -0.202 0.000 0.246 158 S C 0.036 174.731 174.600 0.158 0.000 1.036 158 S CA 0.641 58.852 58.200 0.018 0.000 1.041 158 S CB -0.037 63.076 63.200 -0.144 0.000 0.799 158 S HN 1.093 nan 8.310 nan 0.000 0.456 159 T N 1.578 116.229 114.554 0.162 0.000 2.824 159 T HA 0.574 4.803 4.350 -0.202 0.000 0.282 159 T C -0.927 173.704 174.700 -0.114 0.000 0.993 159 T CA -0.485 61.613 62.100 -0.003 0.000 0.967 159 T CB 1.913 70.760 68.868 -0.034 0.000 0.960 159 T HN 0.113 nan 8.240 nan 0.000 0.441 160 V N 4.014 123.755 119.914 -0.289 0.000 2.444 160 V HA 0.455 4.454 4.120 -0.202 0.000 0.294 160 V C -0.391 175.541 176.094 -0.269 0.000 1.022 160 V CA -0.604 61.481 62.300 -0.359 0.000 0.850 160 V CB 1.870 33.341 31.823 -0.588 0.000 0.992 160 V HN 0.748 nan 8.190 nan 0.000 0.426 161 V N 4.725 124.525 119.914 -0.190 0.000 2.439 161 V HA 0.494 4.493 4.120 -0.202 0.000 0.282 161 V C 0.276 176.219 176.094 -0.252 0.000 1.039 161 V CA -0.333 61.818 62.300 -0.249 0.000 0.913 161 V CB 1.918 33.608 31.823 -0.222 0.000 0.983 161 V HN 0.920 nan 8.190 nan 0.000 0.460 162 T N 4.800 119.162 114.554 -0.320 0.000 2.791 162 T HA 0.557 4.785 4.350 -0.202 0.000 0.288 162 T C -0.876 173.702 174.700 -0.203 0.000 0.999 162 T CA -0.258 61.779 62.100 -0.105 0.000 0.952 162 T CB 0.341 69.273 68.868 0.107 0.000 0.938 162 T HN 0.397 nan 8.240 nan 0.000 0.444 163 Y N 1.520 121.909 120.300 0.148 0.000 2.326 163 Y HA 0.475 4.907 4.550 -0.198 0.000 0.337 163 Y C 0.175 176.168 175.900 0.154 0.000 1.023 163 Y CA -1.134 57.052 58.100 0.143 0.000 1.143 163 Y CB 1.074 39.706 38.460 0.288 0.000 1.183 163 Y HN 0.343 nan 8.280 nan 0.000 0.485 164 V N 5.030 124.992 119.914 0.080 0.000 2.294 164 V HA 0.207 4.205 4.120 -0.202 0.000 0.272 164 V C -0.835 175.100 176.094 -0.264 0.000 1.027 164 V CA -1.156 61.112 62.300 -0.053 0.000 0.823 164 V CB -0.648 31.088 31.823 -0.144 0.000 1.030 164 V HN 0.509 nan 8.190 nan 0.000 0.457 165 Y N 3.746 123.714 120.300 -0.553 0.000 2.316 165 Y HA 0.573 5.001 4.550 -0.203 0.000 0.331 165 Y C 0.664 176.331 175.900 -0.390 0.000 1.083 165 Y CA -0.636 57.108 58.100 -0.592 0.000 1.206 165 Y CB 0.968 38.696 38.460 -1.220 0.000 1.195 165 Y HN 0.641 nan 8.280 nan 0.000 0.497 166 Q N 2.928 122.724 119.800 -0.006 0.000 2.289 166 Q HA 0.466 4.685 4.340 -0.202 0.000 0.270 166 Q C -1.518 174.569 176.000 0.146 0.000 1.038 166 Q CA -0.874 54.995 55.803 0.109 0.000 0.812 166 Q CB 2.699 31.372 28.738 -0.110 0.000 1.300 166 Q HN 0.664 nan 8.270 nan 0.000 0.427 167 L N 4.575 125.869 121.223 0.119 0.000 2.268 167 L HA 0.430 4.649 4.340 -0.202 0.000 0.289 167 L C -0.848 175.994 176.870 -0.047 0.000 1.064 167 L CA -0.521 54.274 54.840 -0.074 0.000 0.824 167 L CB 0.310 42.137 42.059 -0.387 0.000 1.202 167 L HN 0.672 nan 8.230 nan 0.000 0.433 168 I N 4.116 124.668 120.570 -0.030 0.000 2.479 168 I HA 0.457 4.506 4.170 -0.202 0.000 0.279 168 I C 1.001 177.104 176.117 -0.024 0.000 1.102 168 I CA -0.211 61.076 61.300 -0.022 0.000 1.196 168 I CB 0.021 38.010 38.000 -0.017 0.000 1.427 168 I HN 0.813 nan 8.210 nan 0.000 0.503 169 G N 5.363 114.144 108.800 -0.030 0.000 2.720 169 G HA2 -0.351 3.488 3.960 -0.202 0.000 0.293 169 G HA3 -0.351 3.488 3.960 -0.202 0.000 0.293 169 G C 0.318 175.197 174.900 -0.034 0.000 1.256 169 G CA 0.915 45.998 45.100 -0.028 0.000 0.974 169 G HN 0.511 nan 8.290 nan 0.000 0.551 170 D N 1.441 121.827 120.400 -0.024 0.000 2.144 170 D HA 0.258 4.777 4.640 -0.202 0.000 0.207 170 D C 1.107 177.397 176.300 -0.017 0.000 0.970 170 D CA 1.081 55.069 54.000 -0.020 0.000 0.853 170 D CB -0.281 40.512 40.800 -0.012 0.000 1.007 170 D HN 0.454 nan 8.370 nan 0.000 0.469 171 D N -0.537 119.856 120.400 -0.012 0.000 2.393 171 D HA 0.276 4.795 4.640 -0.202 0.000 0.246 171 D C -0.534 175.767 176.300 0.002 0.000 1.275 171 D CA -0.022 53.976 54.000 -0.003 0.000 0.979 171 D CB 0.943 41.739 40.800 -0.006 0.000 1.101 171 D HN -0.247 nan 8.370 nan 0.000 0.505 172 V N 1.509 121.436 119.914 0.021 0.000 2.509 172 V HA 0.215 4.214 4.120 -0.202 0.000 0.289 172 V C -0.633 175.461 176.094 -0.000 0.000 1.026 172 V CA -0.801 61.533 62.300 0.056 0.000 0.872 172 V CB 1.397 33.312 31.823 0.154 0.000 1.017 172 V HN 0.310 nan 8.190 nan 0.000 0.436 173 K N 3.529 123.902 120.400 -0.044 0.000 2.185 173 K HA 0.660 4.859 4.320 -0.202 0.000 0.269 173 K C -0.715 175.770 176.600 -0.191 0.000 0.987 173 K CA -0.633 55.596 56.287 -0.096 0.000 0.865 173 K CB 2.638 35.096 32.500 -0.070 0.000 1.090 173 K HN 0.353 nan 8.250 nan 0.000 0.450 174 V N 2.527 122.301 119.914 -0.234 0.000 2.328 174 V HA 0.145 4.143 4.120 -0.202 0.000 0.278 174 V C 0.189 176.171 176.094 -0.186 0.000 1.021 174 V CA -0.729 61.358 62.300 -0.356 0.000 0.838 174 V CB 1.088 32.608 31.823 -0.504 0.000 0.999 174 V HN 0.669 nan 8.190 nan 0.000 0.447 175 E N 5.206 125.303 120.200 -0.172 0.000 2.152 175 E HA 0.351 4.580 4.350 -0.202 0.000 0.285 175 E C 0.013 176.577 176.600 -0.061 0.000 1.043 175 E CA -0.567 55.784 56.400 -0.082 0.000 0.839 175 E CB 0.717 30.380 29.700 -0.061 0.000 1.069 175 E HN 0.620 nan 8.360 nan 0.000 0.399 176 R N 5.195 125.656 120.500 -0.064 0.000 2.346 176 R HA 0.452 4.671 4.340 -0.202 0.000 0.311 176 R C -0.949 175.265 176.300 -0.144 0.000 0.983 176 R CA -0.418 55.567 56.100 -0.193 0.000 0.880 176 R CB 0.671 30.881 30.300 -0.150 0.000 1.100 176 R HN 0.534 nan 8.270 nan 0.000 0.453 177 I N 2.926 123.376 120.570 -0.200 0.000 2.499 177 I HA 0.219 4.268 4.170 -0.202 0.000 0.288 177 I C -0.588 175.437 176.117 -0.155 0.000 1.048 177 I CA -0.675 60.582 61.300 -0.070 0.000 1.062 177 I CB 2.280 40.352 38.000 0.120 0.000 1.238 177 I HN 0.619 nan 8.210 nan 0.000 0.426 178 E N 5.099 125.244 120.200 -0.091 0.000 1.986 178 E HA 0.126 4.354 4.350 -0.202 0.000 0.264 178 E C -1.347 175.206 176.600 -0.079 0.000 1.023 178 E CA -0.571 55.766 56.400 -0.105 0.000 0.834 178 E CB 0.531 30.198 29.700 -0.055 0.000 1.111 178 E HN 0.380 nan 8.360 nan 0.000 0.417 179 Y N 4.013 124.072 120.300 -0.402 0.000 2.404 179 Y HA 0.265 4.698 4.550 -0.195 0.000 0.344 179 Y C -0.637 175.156 175.900 -0.180 0.000 0.995 179 Y CA -0.925 56.928 58.100 -0.412 0.000 1.201 179 Y CB 0.359 38.243 38.460 -0.959 0.000 1.151 179 Y HN 0.208 nan 8.280 nan 0.000 0.517 180 K N 6.057 126.274 120.400 -0.306 0.000 2.259 180 K HA 0.437 4.635 4.320 -0.202 0.000 0.252 180 K C -1.401 174.912 176.600 -0.479 0.000 0.936 180 K CA -0.878 55.171 56.287 -0.397 0.000 0.810 180 K CB 1.083 33.498 32.500 -0.142 0.000 1.143 180 K HN 0.625 nan 8.250 nan 0.000 0.427 181 K N 3.088 123.229 120.400 -0.432 0.000 2.274 181 K HA 0.319 4.518 4.320 -0.202 0.000 0.262 181 K C -0.763 175.768 176.600 -0.115 0.000 0.961 181 K CA -0.540 55.611 56.287 -0.227 0.000 0.833 181 K CB 1.485 33.856 32.500 -0.215 0.000 1.102 181 K HN 0.769 nan 8.250 nan 0.000 0.436 182 S N 0.000 115.677 115.700 -0.038 0.000 2.498 182 S HA 0.000 4.349 4.470 -0.202 0.000 0.327 182 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 182 S CB 0.000 63.201 63.200 0.002 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517