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 1bh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG YKGANVKVGI IDTGIASSHT DLKVVGGASF DATA SEQUENCE VSGESXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPNVSL YAIKVLNSSG DATA SEQUENCE SGSYSAIVSG IEWATQNGLD VINMSLGGPS GSTALKQAVD KAYASGIVVV DATA SEQUENCE AAAGNSGNSG SQNTIGYPAK YDSVIAVGAV DSNKNRASFS SVGSELEVMA DATA SEQUENCE PGVSVYSTYP SNTYTSLNGT SMASPHVAGA AALILSKYPT LSASQVRNRL DATA SEQUENCE SSTATNLGDS FYYGKGLINV EAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 Q N 0.845 120.634 119.800 -0.018 0.000 2.267 2 Q HA 0.572 4.906 4.340 -0.010 0.000 0.255 2 Q C -0.646 175.342 176.000 -0.020 0.000 0.923 2 Q CA -0.034 55.753 55.803 -0.026 0.000 0.925 2 Q CB 0.873 29.604 28.738 -0.012 0.000 1.195 2 Q HN 0.695 nan 8.270 nan 0.000 0.417 3 T N 3.154 117.696 114.554 -0.020 0.000 2.837 3 T HA 0.364 4.708 4.350 -0.010 0.000 0.285 3 T C -0.779 173.941 174.700 0.032 0.000 0.984 3 T CA -0.504 61.602 62.100 0.009 0.000 1.049 3 T CB 1.089 69.983 68.868 0.044 0.000 0.947 3 T HN 0.414 nan 8.240 nan 0.000 0.472 4 V N 6.756 126.690 119.914 0.034 0.000 2.328 4 V HA 0.306 4.420 4.120 -0.010 0.000 0.278 4 V C -2.022 174.111 176.094 0.065 0.000 1.021 4 V CA -1.889 60.436 62.300 0.041 0.000 0.838 4 V CB 0.786 32.629 31.823 0.033 0.000 0.999 4 V HN 0.743 nan 8.190 nan 0.000 0.447 5 P HA 0.065 nan 4.420 nan 0.000 0.269 5 P C 0.516 177.838 177.300 0.037 0.000 1.209 5 P CA -0.208 62.942 63.100 0.083 0.000 0.776 5 P CB 0.308 32.045 31.700 0.063 0.000 0.876 6 Y N 0.747 121.098 120.300 0.085 0.000 2.315 6 Y HA -0.090 4.453 4.550 -0.011 0.000 0.288 6 Y C 2.055 177.995 175.900 0.066 0.000 1.154 6 Y CA 1.543 59.679 58.100 0.059 0.000 1.229 6 Y CB -1.607 36.877 38.460 0.039 0.000 0.980 6 Y HN 0.364 nan 8.280 nan 0.000 0.540 7 G N 0.823 109.266 108.800 -0.594 0.000 2.443 7 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.219 7 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.219 7 G C 1.383 176.266 174.900 -0.027 0.000 1.131 7 G CA 1.167 46.035 45.100 -0.386 0.000 0.775 7 G HN 0.435 nan 8.290 nan 0.000 0.547 8 I N 1.851 122.444 120.570 0.037 0.000 2.113 8 I HA -0.054 4.109 4.170 -0.010 0.000 0.238 8 I C 0.005 176.161 176.117 0.065 0.000 1.070 8 I CA 1.202 62.544 61.300 0.070 0.000 1.332 8 I CB -0.823 37.206 38.000 0.048 0.000 1.044 8 I HN 0.100 nan 8.210 nan 0.000 0.402 9 P HA -0.124 nan 4.420 nan 0.000 0.219 9 P C 2.065 179.409 177.300 0.073 0.000 1.150 9 P CA 1.041 64.182 63.100 0.068 0.000 0.814 9 P CB -0.033 31.711 31.700 0.073 0.000 0.787 10 L N 0.772 122.052 121.223 0.095 0.000 2.079 10 L HA -0.096 4.238 4.340 -0.010 0.000 0.210 10 L C 2.010 178.914 176.870 0.056 0.000 1.081 10 L CA 1.743 56.641 54.840 0.096 0.000 0.752 10 L CB -1.191 40.968 42.059 0.167 0.000 0.896 10 L HN -0.049 nan 8.230 nan 0.000 0.433 11 I N -4.439 116.157 120.570 0.044 0.000 3.875 11 I HA 0.143 4.307 4.170 -0.010 0.000 0.329 11 I C 0.532 176.681 176.117 0.053 0.000 1.295 11 I CA -0.073 61.252 61.300 0.043 0.000 1.129 11 I CB -0.337 37.689 38.000 0.044 0.000 1.008 11 I HN 0.131 nan 8.210 nan 0.000 0.413 12 K N 0.450 120.882 120.400 0.053 0.000 3.230 12 K HA -0.225 4.089 4.320 -0.010 0.000 0.285 12 K C 1.172 177.806 176.600 0.056 0.000 1.196 12 K CA 0.562 56.880 56.287 0.051 0.000 0.838 12 K CB -1.940 30.588 32.500 0.046 0.000 1.262 12 K HN 0.637 nan 8.250 nan 0.000 0.492 13 A N 1.512 124.369 122.820 0.061 0.000 2.014 13 A HA -0.182 4.132 4.320 -0.010 0.000 0.218 13 A C 1.944 179.560 177.584 0.054 0.000 1.163 13 A CA 1.720 53.794 52.037 0.062 0.000 0.652 13 A CB -0.178 18.863 19.000 0.068 0.000 0.808 13 A HN 0.560 nan 8.150 nan 0.000 0.449 14 D N 0.543 120.972 120.400 0.048 0.000 2.144 14 D HA -0.202 4.432 4.640 -0.010 0.000 0.199 14 D C 1.383 177.706 176.300 0.039 0.000 0.984 14 D CA 1.273 55.297 54.000 0.039 0.000 0.834 14 D CB -0.415 40.407 40.800 0.036 0.000 0.955 14 D HN 0.257 nan 8.370 nan 0.000 0.465 15 K N 0.639 121.065 120.400 0.044 0.000 2.057 15 K HA -0.022 4.292 4.320 -0.010 0.000 0.207 15 K C 2.458 179.092 176.600 0.057 0.000 1.049 15 K CA 0.543 56.856 56.287 0.044 0.000 0.931 15 K CB -0.736 31.792 32.500 0.046 0.000 0.714 15 K HN 0.218 nan 8.250 nan 0.000 0.440 16 V N 1.851 121.807 119.914 0.070 0.000 2.453 16 V HA -0.200 3.913 4.120 -0.010 0.000 0.247 16 V C 2.465 178.622 176.094 0.106 0.000 1.048 16 V CA 1.481 63.844 62.300 0.105 0.000 1.049 16 V CB -0.509 31.375 31.823 0.101 0.000 0.672 16 V HN 0.336 nan 8.190 nan 0.000 0.457 17 Q N -0.047 119.792 119.800 0.066 0.000 2.124 17 Q HA -0.169 4.165 4.340 -0.010 0.000 0.202 17 Q C 2.395 178.395 176.000 0.000 0.000 0.977 17 Q CA 1.713 57.537 55.803 0.036 0.000 0.850 17 Q CB -0.375 28.378 28.738 0.026 0.000 0.901 17 Q HN 0.675 nan 8.270 nan 0.000 0.429 18 A N 0.801 123.627 122.820 0.009 0.000 2.015 18 A HA -0.203 4.111 4.320 -0.010 0.000 0.219 18 A C 1.786 179.353 177.584 -0.030 0.000 1.163 18 A CA 1.095 53.126 52.037 -0.009 0.000 0.646 18 A CB -0.275 18.729 19.000 0.006 0.000 0.806 18 A HN 0.346 nan 8.150 nan 0.000 0.448 19 Q N -1.652 118.142 119.800 -0.010 0.000 2.436 19 Q HA 0.165 4.499 4.340 -0.010 0.000 0.209 19 Q C 1.182 177.024 176.000 -0.263 0.000 0.965 19 Q CA 0.545 56.325 55.803 -0.039 0.000 0.910 19 Q CB -0.053 28.759 28.738 0.123 0.000 0.980 19 Q HN 0.897 nan 8.270 nan 0.000 0.491 20 G N -0.358 108.281 108.800 -0.268 0.000 2.159 20 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.227 20 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.227 20 G C -0.638 173.967 174.900 -0.493 0.000 0.986 20 G CA -0.497 44.376 45.100 -0.379 0.000 0.651 20 G HN 0.251 nan 8.290 nan 0.000 0.523 21 Y N 0.594 120.876 120.300 -0.030 0.000 2.385 21 Y HA 0.613 5.164 4.550 0.001 0.000 0.341 21 Y C 1.140 177.029 175.900 -0.017 0.000 0.965 21 Y CA -0.772 57.307 58.100 -0.034 0.000 1.180 21 Y CB 1.577 40.003 38.460 -0.056 0.000 1.139 21 Y HN 0.052 nan 8.280 nan 0.000 0.502 22 K N 1.793 122.257 120.400 0.106 0.000 2.536 22 K HA 0.305 4.619 4.320 -0.010 0.000 0.203 22 K C 0.853 177.490 176.600 0.062 0.000 1.063 22 K CA 0.296 56.621 56.287 0.063 0.000 1.063 22 K CB 0.967 33.481 32.500 0.023 0.000 0.843 22 K HN 0.938 nan 8.250 nan 0.000 0.521 23 G N 1.334 110.184 108.800 0.083 0.000 2.157 23 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.239 23 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.239 23 G C 0.263 175.201 174.900 0.062 0.000 0.982 23 G CA -0.003 45.137 45.100 0.066 0.000 0.650 23 G HN 0.436 nan 8.290 nan 0.000 0.527 24 A N 0.006 122.864 122.820 0.062 0.000 2.498 24 A HA 0.516 4.830 4.320 -0.010 0.000 0.239 24 A C 1.453 179.072 177.584 0.058 0.000 1.068 24 A CA 1.330 53.399 52.037 0.053 0.000 0.766 24 A CB 0.000 19.026 19.000 0.044 0.000 1.003 24 A HN 1.327 nan 8.150 nan 0.000 0.497 25 N N -1.188 117.545 118.700 0.056 0.000 2.965 25 N HA -0.150 4.584 4.740 -0.010 0.000 0.232 25 N C -0.418 175.131 175.510 0.064 0.000 0.913 25 N CA 1.286 54.370 53.050 0.057 0.000 0.981 25 N CB -1.540 36.976 38.487 0.049 0.000 1.077 25 N HN 0.507 nan 8.380 nan 0.000 0.589 26 V N 1.447 121.404 119.914 0.071 0.000 2.398 26 V HA 0.276 4.390 4.120 -0.010 0.000 0.286 26 V C 0.571 176.729 176.094 0.107 0.000 1.026 26 V CA -0.576 61.767 62.300 0.073 0.000 0.868 26 V CB 2.044 33.905 31.823 0.064 0.000 0.982 26 V HN -0.032 nan 8.190 nan 0.000 0.443 27 K N 3.682 124.147 120.400 0.108 0.000 2.253 27 K HA 0.602 4.916 4.320 -0.010 0.000 0.277 27 K C -1.035 175.649 176.600 0.140 0.000 1.053 27 K CA -0.406 55.990 56.287 0.182 0.000 0.892 27 K CB 1.753 34.288 32.500 0.058 0.000 1.102 27 K HN 0.469 nan 8.250 nan 0.000 0.469 28 V N 2.263 122.313 119.914 0.226 0.000 2.417 28 V HA 0.426 4.539 4.120 -0.010 0.000 0.291 28 V C 0.406 176.643 176.094 0.238 0.000 1.024 28 V CA -0.888 61.514 62.300 0.171 0.000 0.861 28 V CB 1.686 33.581 31.823 0.120 0.000 0.985 28 V HN 0.901 nan 8.190 nan 0.000 0.436 29 G N 5.061 113.964 108.800 0.172 0.000 2.372 29 G HA2 0.639 4.593 3.960 -0.010 0.000 0.323 29 G HA3 0.639 4.593 3.960 -0.010 0.000 0.323 29 G C -0.699 174.292 174.900 0.151 0.000 1.152 29 G CA -0.486 44.741 45.100 0.212 0.000 0.906 29 G HN 0.476 nan 8.290 nan 0.000 0.460 30 I N 3.557 124.212 120.570 0.143 0.000 2.306 30 I HA 0.270 4.434 4.170 -0.010 0.000 0.288 30 I C 0.034 176.211 176.117 0.100 0.000 1.036 30 I CA -0.704 60.656 61.300 0.100 0.000 1.221 30 I CB 1.062 39.106 38.000 0.074 0.000 1.385 30 I HN 0.310 nan 8.210 nan 0.000 0.472 31 I N 6.204 126.833 120.570 0.098 0.000 2.291 31 I HA 0.300 4.464 4.170 -0.010 0.000 0.290 31 I C 0.278 176.448 176.117 0.089 0.000 1.050 31 I CA 0.295 61.652 61.300 0.094 0.000 1.245 31 I CB 0.719 38.774 38.000 0.091 0.000 1.405 31 I HN 0.591 nan 8.210 nan 0.000 0.478 32 D N 2.456 122.908 120.400 0.086 0.000 4.052 32 D HA 0.038 4.672 4.640 -0.010 0.000 0.347 32 D C 0.653 176.994 176.300 0.068 0.000 1.574 32 D CA 0.014 54.072 54.000 0.096 0.000 0.972 32 D CB 1.117 42.003 40.800 0.143 0.000 1.472 32 D HN 0.366 nan 8.370 nan 0.000 0.623 33 T N -0.641 113.956 114.554 0.072 0.000 3.252 33 T HA 0.504 4.848 4.350 -0.010 0.000 0.250 33 T C 0.972 175.686 174.700 0.023 0.000 1.123 33 T CA 1.028 63.149 62.100 0.034 0.000 1.006 33 T CB -0.289 68.596 68.868 0.028 0.000 0.992 33 T HN 0.857 nan 8.240 nan 0.000 0.547 34 G N 0.677 109.499 108.800 0.036 0.000 2.498 34 G HA2 0.089 4.043 3.960 -0.010 0.000 0.651 34 G HA3 0.089 4.043 3.960 -0.010 0.000 0.651 34 G C -1.229 173.683 174.900 0.019 0.000 1.284 34 G CA -0.672 44.445 45.100 0.029 0.000 0.950 34 G HN 0.548 nan 8.290 nan 0.000 0.511 35 I N 0.454 121.032 120.570 0.012 0.000 2.533 35 I HA 0.596 4.759 4.170 -0.010 0.000 0.290 35 I C 0.633 176.732 176.117 -0.029 0.000 1.056 35 I CA -0.850 60.444 61.300 -0.009 0.000 1.057 35 I CB 2.234 40.237 38.000 0.004 0.000 1.240 35 I HN 1.085 nan 8.210 nan 0.000 0.423 36 A N 4.021 126.814 122.820 -0.045 0.000 2.666 36 A HA 0.256 4.570 4.320 -0.010 0.000 0.301 36 A C 1.135 178.712 177.584 -0.012 0.000 1.470 36 A CA -0.070 51.942 52.037 -0.042 0.000 1.159 36 A CB -0.085 18.885 19.000 -0.050 0.000 1.116 36 A HN 0.814 nan 8.150 nan 0.000 0.548 37 S N 1.494 117.178 115.700 -0.026 0.000 2.419 37 S HA -0.186 4.278 4.470 -0.010 0.000 0.235 37 S C 2.397 176.993 174.600 -0.005 0.000 1.019 37 S CA 1.676 59.867 58.200 -0.015 0.000 0.982 37 S CB -0.233 62.943 63.200 -0.039 0.000 0.789 37 S HN 1.128 nan 8.310 nan 0.000 0.490 38 S N 0.995 116.681 115.700 -0.023 0.000 2.420 38 S HA -0.186 4.278 4.470 -0.010 0.000 0.237 38 S C 0.775 175.354 174.600 -0.036 0.000 1.023 38 S CA 0.694 58.871 58.200 -0.039 0.000 0.991 38 S CB -0.806 62.356 63.200 -0.065 0.000 0.792 38 S HN 0.606 nan 8.310 nan 0.000 0.488 39 H N 2.881 121.905 119.070 -0.077 0.000 3.070 39 H HA 0.059 4.609 4.556 -0.011 0.000 0.313 39 H C 1.668 176.967 175.328 -0.049 0.000 0.997 39 H CA 1.393 57.391 56.048 -0.083 0.000 1.438 39 H CB 1.113 30.810 29.762 -0.108 0.000 1.455 39 H HN 0.525 nan 8.280 nan 0.000 0.575 40 T N 0.365 114.894 114.554 -0.042 0.000 2.929 40 T HA -0.163 4.181 4.350 -0.010 0.000 0.271 40 T C 1.218 176.033 174.700 0.192 0.000 1.085 40 T CA 1.267 63.405 62.100 0.063 0.000 1.125 40 T CB 0.132 69.002 68.868 0.005 0.000 0.874 40 T HN 0.391 nan 8.240 nan 0.000 0.494 41 D N 0.320 120.984 120.400 0.441 0.000 2.342 41 D HA 0.346 4.980 4.640 -0.010 0.000 0.221 41 D C -0.233 176.115 176.300 0.079 0.000 1.101 41 D CA -0.126 54.012 54.000 0.231 0.000 0.837 41 D CB -0.081 40.897 40.800 0.297 0.000 0.938 41 D HN 0.437 nan 8.370 nan 0.000 0.508 42 L N 0.186 121.453 121.223 0.073 0.000 2.388 42 L HA 0.463 4.797 4.340 -0.010 0.000 0.264 42 L C -0.321 176.555 176.870 0.009 0.000 0.998 42 L CA -0.930 53.907 54.840 -0.005 0.000 0.817 42 L CB 2.740 44.769 42.059 -0.050 0.000 1.338 42 L HN -0.350 nan 8.230 nan 0.000 0.414 43 K N 2.210 122.603 120.400 -0.012 0.000 2.559 43 K HA 0.515 4.829 4.320 -0.010 0.000 0.249 43 K C -1.644 174.930 176.600 -0.043 0.000 0.958 43 K CA -0.461 55.815 56.287 -0.019 0.000 0.901 43 K CB 1.814 34.304 32.500 -0.017 0.000 1.124 43 K HN 0.349 nan 8.250 nan 0.000 0.437 44 V N 5.325 125.213 119.914 -0.043 0.000 2.383 44 V HA 0.090 4.204 4.120 -0.010 0.000 0.275 44 V C 1.104 177.135 176.094 -0.105 0.000 1.036 44 V CA -0.454 61.805 62.300 -0.067 0.000 0.889 44 V CB 1.208 33.022 31.823 -0.016 0.000 0.985 44 V HN 0.709 nan 8.190 nan 0.000 0.459 45 V N 2.053 121.824 119.914 -0.240 0.000 3.590 45 V HA 0.731 4.845 4.120 -0.010 0.000 0.265 45 V C 0.712 176.662 176.094 -0.241 0.000 1.239 45 V CA 1.040 63.195 62.300 -0.242 0.000 1.117 45 V CB -0.079 31.564 31.823 -0.299 0.000 0.818 45 V HN 0.962 nan 8.190 nan 0.000 0.451 46 G N -1.924 106.695 108.800 -0.302 0.000 2.428 46 G HA2 0.686 4.640 3.960 -0.010 0.000 0.304 46 G HA3 0.686 4.640 3.960 -0.010 0.000 0.304 46 G C -0.470 174.394 174.900 -0.060 0.000 1.303 46 G CA 0.156 45.231 45.100 -0.040 0.000 0.825 46 G HN 1.365 nan 8.290 nan 0.000 0.484 47 G N -1.995 106.642 108.800 -0.271 0.000 2.343 47 G HA2 0.736 4.690 3.960 -0.010 0.000 0.289 47 G HA3 0.736 4.690 3.960 -0.010 0.000 0.289 47 G C -1.085 172.739 174.900 -1.793 0.000 1.295 47 G CA 0.797 45.346 45.100 -0.919 0.000 0.869 47 G HN 2.383 nan 8.290 nan 0.000 0.522 48 A N -1.089 120.704 122.820 -1.712 0.000 2.574 48 A HA 0.932 5.246 4.320 -0.010 0.000 0.297 48 A C -0.486 176.591 177.584 -0.845 0.000 1.062 48 A CA 0.462 51.652 52.037 -1.411 0.000 0.686 48 A CB 1.562 19.422 19.000 -1.900 0.000 1.285 48 A HN 2.160 nan 8.150 nan 0.000 0.403 49 S N 0.367 115.672 115.700 -0.658 0.000 2.449 49 S HA 0.710 5.174 4.470 -0.010 0.000 0.310 49 S C -0.967 173.170 174.600 -0.772 0.000 1.096 49 S CA -0.368 57.565 58.200 -0.445 0.000 1.095 49 S CB 0.100 63.227 63.200 -0.123 0.000 1.007 49 S HN 0.601 nan 8.310 nan 0.000 0.474 50 F N 3.556 123.473 119.950 -0.056 0.000 2.708 50 F HA 0.392 4.912 4.527 -0.011 0.000 0.300 50 F C -0.059 175.734 175.800 -0.013 0.000 1.118 50 F CA -0.290 57.692 58.000 -0.031 0.000 1.307 50 F CB 0.955 39.941 39.000 -0.024 0.000 0.986 50 F HN 0.298 nan 8.300 nan 0.000 0.522 51 V N 0.031 119.970 119.914 0.042 0.000 2.378 51 V HA 0.274 4.388 4.120 -0.010 0.000 0.288 51 V C 0.311 176.404 176.094 -0.003 0.000 1.016 51 V CA -0.908 61.412 62.300 0.033 0.000 0.840 51 V CB 1.460 33.294 31.823 0.018 0.000 0.994 51 V HN 0.081 nan 8.190 nan 0.000 0.431 52 S N 3.502 119.209 115.700 0.012 0.000 2.537 52 S HA 0.402 4.866 4.470 -0.010 0.000 0.286 52 S C 1.320 175.911 174.600 -0.014 0.000 1.299 52 S CA 0.954 59.153 58.200 -0.002 0.000 1.067 52 S CB 0.658 63.864 63.200 0.010 0.000 0.864 52 S HN 1.527 nan 8.310 nan 0.000 0.494 53 G N 2.984 111.769 108.800 -0.025 0.000 2.225 53 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.254 53 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.254 53 G C -0.175 174.698 174.900 -0.044 0.000 0.988 53 G CA 0.112 45.194 45.100 -0.031 0.000 0.625 53 G HN 0.641 nan 8.290 nan 0.000 0.527 54 E N 0.859 121.030 120.200 -0.048 0.000 2.183 54 E HA 0.564 4.908 4.350 -0.010 0.000 0.271 54 E C 0.327 176.877 176.600 -0.083 0.000 0.919 54 E CA -0.020 56.343 56.400 -0.061 0.000 0.781 54 E CB 1.660 31.332 29.700 -0.046 0.000 1.140 54 E HN 0.416 nan 8.360 nan 0.000 0.402 58 N N 2.262 120.755 118.700 -0.345 0.000 2.313 58 N HA 0.165 4.899 4.740 -0.010 0.000 0.207 58 N C -0.094 175.330 175.510 -0.143 0.000 1.141 58 N CA 0.881 53.814 53.050 -0.196 0.000 0.830 58 N CB -0.037 38.278 38.487 -0.288 0.000 1.008 58 N HN 0.515 nan 8.380 nan 0.000 0.481 59 T N -3.333 111.145 114.554 -0.127 0.000 2.924 59 T HA 0.509 4.853 4.350 -0.010 0.000 0.291 59 T C -1.471 173.185 174.700 -0.072 0.000 1.045 59 T CA -0.877 61.164 62.100 -0.099 0.000 1.015 59 T CB 2.396 71.201 68.868 -0.105 0.000 1.103 59 T HN -0.030 nan 8.240 nan 0.000 0.496 60 D N -0.044 120.309 120.400 -0.078 0.000 2.478 60 D HA 0.419 5.053 4.640 -0.010 0.000 0.240 60 D C 0.737 176.978 176.300 -0.100 0.000 1.364 60 D CA -0.490 53.464 54.000 -0.076 0.000 0.987 60 D CB 0.984 41.736 40.800 -0.081 0.000 1.328 60 D HN 0.796 nan 8.370 nan 0.000 0.584 61 G N 2.917 111.669 108.800 -0.079 0.000 3.141 61 G HA2 -0.098 3.856 3.960 -0.010 0.000 0.218 61 G HA3 -0.098 3.856 3.960 -0.010 0.000 0.218 61 G C 0.993 175.847 174.900 -0.076 0.000 1.170 61 G CA -0.153 44.899 45.100 -0.079 0.000 0.769 61 G HN 0.463 nan 8.290 nan 0.000 0.546 62 N N 0.287 118.942 118.700 -0.075 0.000 2.511 62 N HA 0.128 4.862 4.740 -0.010 0.000 0.190 62 N C 1.788 177.244 175.510 -0.090 0.000 1.037 62 N CA 1.645 54.668 53.050 -0.045 0.000 0.895 62 N CB 0.445 38.925 38.487 -0.013 0.000 1.149 62 N HN 0.303 nan 8.380 nan 0.000 0.437 63 G N 0.180 108.890 108.800 -0.151 0.000 2.278 63 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.210 63 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.210 63 G C 0.925 175.826 174.900 0.001 0.000 1.000 63 G CA 0.437 45.314 45.100 -0.370 0.000 0.635 63 G HN 0.546 nan 8.290 nan 0.000 0.495 64 H N 1.205 120.281 119.070 0.010 0.000 2.321 64 H HA -0.068 4.483 4.556 -0.010 0.000 0.300 64 H C 2.755 178.124 175.328 0.068 0.000 1.087 64 H CA 2.586 58.675 56.048 0.068 0.000 1.319 64 H CB -0.449 29.329 29.762 0.026 0.000 1.379 64 H HN 0.432 nan 8.280 nan 0.000 0.501 65 G N -0.799 108.095 108.800 0.158 0.000 2.422 65 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.218 65 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.218 65 G C 1.760 176.671 174.900 0.017 0.000 1.140 65 G CA 1.114 46.266 45.100 0.086 0.000 0.775 65 G HN 0.381 nan 8.290 nan 0.000 0.545 66 T N -0.426 114.121 114.554 -0.010 0.000 2.821 66 T HA -0.076 4.268 4.350 -0.010 0.000 0.267 66 T C 2.007 176.673 174.700 -0.057 0.000 1.046 66 T CA 1.059 63.121 62.100 -0.062 0.000 1.139 66 T CB -0.317 68.484 68.868 -0.111 0.000 0.871 66 T HN 0.372 nan 8.240 nan 0.000 0.454 67 H N 0.671 119.708 119.070 -0.055 0.000 2.326 67 H HA -0.011 4.540 4.556 -0.009 0.000 0.301 67 H C 2.279 177.541 175.328 -0.109 0.000 1.081 67 H CA 1.386 57.410 56.048 -0.040 0.000 1.334 67 H CB -0.306 29.482 29.762 0.042 0.000 1.385 67 H HN 0.140 nan 8.280 nan 0.000 0.504 68 V N 1.306 121.219 119.914 -0.001 0.000 2.343 68 V HA -0.265 3.848 4.120 -0.010 0.000 0.247 68 V C 3.032 179.072 176.094 -0.089 0.000 1.051 68 V CA 1.588 63.855 62.300 -0.056 0.000 1.036 68 V CB -1.175 30.614 31.823 -0.056 0.000 0.654 68 V HN 0.557 nan 8.190 nan 0.000 0.451 69 A N 0.487 123.261 122.820 -0.077 0.000 1.908 69 A HA -0.132 4.182 4.320 -0.010 0.000 0.218 69 A C 2.418 179.922 177.584 -0.132 0.000 1.181 69 A CA 2.041 54.030 52.037 -0.080 0.000 0.627 69 A CB -1.247 17.714 19.000 -0.065 0.000 0.818 69 A HN 0.543 nan 8.150 nan 0.000 0.445 70 G N -1.465 107.216 108.800 -0.199 0.000 2.422 70 G HA2 -0.104 3.849 3.960 -0.010 0.000 0.218 70 G HA3 -0.104 3.849 3.960 -0.010 0.000 0.218 70 G C 1.509 176.275 174.900 -0.223 0.000 1.140 70 G CA 1.577 46.537 45.100 -0.233 0.000 0.775 70 G HN 0.442 nan 8.290 nan 0.000 0.545 71 T N 0.692 115.089 114.554 -0.262 0.000 2.821 71 T HA -0.061 4.282 4.350 -0.010 0.000 0.267 71 T C 2.562 177.107 174.700 -0.260 0.000 1.046 71 T CA 1.107 63.019 62.100 -0.313 0.000 1.139 71 T CB -0.076 68.548 68.868 -0.407 0.000 0.871 71 T HN 0.091 nan 8.240 nan 0.000 0.454 72 V N 0.826 120.637 119.914 -0.173 0.000 2.323 72 V HA 0.122 4.235 4.120 -0.010 0.000 0.244 72 V C 2.028 178.078 176.094 -0.074 0.000 1.041 72 V CA 1.589 63.826 62.300 -0.105 0.000 1.025 72 V CB -0.479 31.312 31.823 -0.052 0.000 0.656 72 V HN 0.515 nan 8.190 nan 0.000 0.451 73 A N -0.995 121.779 122.820 -0.076 0.000 2.569 73 A HA 0.720 5.034 4.320 -0.010 0.000 0.284 73 A C 0.667 178.218 177.584 -0.055 0.000 0.948 73 A CA 0.340 52.347 52.037 -0.050 0.000 1.007 73 A CB -0.140 18.843 19.000 -0.028 0.000 1.232 73 A HN 0.445 nan 8.150 nan 0.000 0.530 74 A N 0.607 123.381 122.820 -0.077 0.000 2.540 74 A HA 0.479 4.792 4.320 -0.010 0.000 0.239 74 A C 0.444 178.014 177.584 -0.024 0.000 1.061 74 A CA 0.097 52.097 52.037 -0.061 0.000 0.758 74 A CB -0.245 18.716 19.000 -0.065 0.000 0.991 74 A HN 0.614 nan 8.150 nan 0.000 0.502 75 L N 1.500 122.721 121.223 -0.003 0.000 2.483 75 L HA 0.061 4.395 4.340 -0.010 0.000 0.276 75 L C 0.463 177.338 176.870 0.009 0.000 1.213 75 L CA -0.122 54.722 54.840 0.007 0.000 0.843 75 L CB 0.218 42.289 42.059 0.020 0.000 1.107 75 L HN 0.703 nan 8.230 nan 0.000 0.487 76 D N 2.348 122.751 120.400 0.005 0.000 2.380 76 D HA 0.241 4.874 4.640 -0.010 0.000 0.230 76 D C -0.459 175.845 176.300 0.007 0.000 1.154 76 D CA -0.194 53.809 54.000 0.004 0.000 0.859 76 D CB 0.308 41.109 40.800 0.001 0.000 1.045 76 D HN 0.633 nan 8.370 nan 0.000 0.495 77 N N 0.230 118.936 118.700 0.010 0.000 3.680 77 N HA 0.228 4.962 4.740 -0.010 0.000 0.336 77 N C -0.213 175.303 175.510 0.011 0.000 1.502 77 N CA -0.369 52.688 53.050 0.012 0.000 0.658 77 N CB -0.100 38.400 38.487 0.021 0.000 3.070 77 N HN 0.015 nan 8.380 nan 0.000 0.554 78 T N -3.798 110.765 114.554 0.014 0.000 3.266 78 T HA 0.426 4.770 4.350 -0.010 0.000 0.278 78 T C -0.246 174.461 174.700 0.010 0.000 1.010 78 T CA -0.190 61.915 62.100 0.009 0.000 0.909 78 T CB -0.732 68.141 68.868 0.008 0.000 1.122 78 T HN 0.620 nan 8.240 nan 0.000 0.536 79 T N -0.599 113.965 114.554 0.016 0.000 2.864 79 T HA 0.622 4.966 4.350 -0.010 0.000 0.299 79 T C 0.795 175.494 174.700 -0.003 0.000 1.166 79 T CA 0.789 62.901 62.100 0.019 0.000 1.007 79 T CB 1.130 70.036 68.868 0.062 0.000 1.219 79 T HN 0.826 nan 8.240 nan 0.000 0.506 80 G N 1.249 109.993 108.800 -0.094 0.000 2.591 80 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.298 80 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.298 80 G C 0.248 174.975 174.900 -0.289 0.000 1.195 80 G CA 1.095 45.971 45.100 -0.374 0.000 0.989 80 G HN 1.799 nan 8.290 nan 0.000 0.551 81 V N -2.625 117.212 119.914 -0.129 0.000 3.139 81 V HA 0.929 5.043 4.120 -0.010 0.000 0.310 81 V C -0.235 175.846 176.094 -0.022 0.000 1.260 81 V CA -0.245 62.020 62.300 -0.058 0.000 1.064 81 V CB 1.613 33.401 31.823 -0.058 0.000 1.160 81 V HN 1.818 nan 8.190 nan 0.000 0.470 82 L N 0.948 122.160 121.223 -0.017 0.000 2.385 82 L HA 0.944 5.278 4.340 -0.010 0.000 0.273 82 L C 0.272 177.120 176.870 -0.037 0.000 0.990 82 L CA 0.310 55.139 54.840 -0.017 0.000 0.821 82 L CB 1.277 43.334 42.059 -0.003 0.000 1.279 82 L HN 1.120 nan 8.230 nan 0.000 0.412 83 G N 2.765 111.538 108.800 -0.044 0.000 2.580 83 G HA2 0.417 4.371 3.960 -0.010 0.000 0.278 83 G HA3 0.417 4.371 3.960 -0.010 0.000 0.278 83 G C 0.681 175.554 174.900 -0.045 0.000 1.212 83 G CA -0.194 44.865 45.100 -0.069 0.000 0.939 83 G HN 0.581 nan 8.290 nan 0.000 0.513 84 V N 0.496 120.372 119.914 -0.063 0.000 2.407 84 V HA 0.070 4.184 4.120 -0.010 0.000 0.248 84 V C 1.806 177.904 176.094 0.005 0.000 1.055 84 V CA 2.232 64.522 62.300 -0.016 0.000 1.049 84 V CB -0.432 31.378 31.823 -0.022 0.000 0.662 84 V HN 0.882 nan 8.190 nan 0.000 0.455 85 A N -0.366 122.453 122.820 -0.002 0.000 3.082 85 A HA 0.567 4.881 4.320 -0.010 0.000 0.328 85 A C -1.732 175.857 177.584 0.009 0.000 1.089 85 A CA -0.815 51.232 52.037 0.017 0.000 0.802 85 A CB 0.537 19.553 19.000 0.027 0.000 1.138 85 A HN 0.250 nan 8.150 nan 0.000 0.474 86 P HA -0.095 nan 4.420 nan 0.000 0.225 86 P C 0.414 177.718 177.300 0.006 0.000 1.148 86 P CA 1.192 64.291 63.100 -0.001 0.000 0.779 86 P CB 0.246 31.945 31.700 -0.001 0.000 0.780 87 N N -0.456 118.253 118.700 0.016 0.000 2.235 87 N HA 0.051 4.784 4.740 -0.010 0.000 0.209 87 N C 0.431 175.958 175.510 0.029 0.000 1.122 87 N CA -0.114 52.947 53.050 0.019 0.000 0.845 87 N CB -0.088 38.411 38.487 0.021 0.000 1.004 87 N HN 0.096 nan 8.380 nan 0.000 0.499 88 V N -1.340 118.594 119.914 0.033 0.000 3.237 88 V HA 0.252 4.366 4.120 -0.010 0.000 0.305 88 V C 0.664 176.787 176.094 0.049 0.000 1.096 88 V CA -0.578 61.753 62.300 0.051 0.000 1.130 88 V CB 0.626 32.484 31.823 0.058 0.000 1.048 88 V HN -0.005 nan 8.190 nan 0.000 0.484 89 S N 3.247 118.997 115.700 0.085 0.000 2.430 89 S HA 0.558 5.022 4.470 -0.010 0.000 0.289 89 S C -0.450 174.201 174.600 0.086 0.000 1.143 89 S CA -0.299 57.938 58.200 0.062 0.000 1.067 89 S CB 0.664 63.962 63.200 0.164 0.000 0.964 89 S HN 0.718 nan 8.310 nan 0.000 0.485 90 L N 5.023 126.214 121.223 -0.052 0.000 2.289 90 L HA 0.520 4.854 4.340 -0.010 0.000 0.285 90 L C -1.506 175.261 176.870 -0.172 0.000 1.049 90 L CA -0.229 54.606 54.840 -0.008 0.000 0.804 90 L CB 0.271 42.316 42.059 -0.023 0.000 1.195 90 L HN 0.536 nan 8.230 nan 0.000 0.428 91 Y N 3.514 123.857 120.300 0.073 0.000 2.364 91 Y HA 0.675 5.219 4.550 -0.011 0.000 0.340 91 Y C 0.289 176.210 175.900 0.033 0.000 0.975 91 Y CA -0.866 57.281 58.100 0.077 0.000 1.089 91 Y CB 1.835 40.399 38.460 0.172 0.000 1.192 91 Y HN 0.681 nan 8.280 nan 0.000 0.454 92 A N 5.215 128.090 122.820 0.091 0.000 2.279 92 A HA 0.629 4.943 4.320 -0.010 0.000 0.306 92 A C -0.589 176.968 177.584 -0.044 0.000 1.300 92 A CA -0.416 51.660 52.037 0.065 0.000 0.925 92 A CB -0.555 18.529 19.000 0.140 0.000 1.152 92 A HN 0.775 nan 8.150 nan 0.000 0.544 93 I N 3.182 123.750 120.570 -0.004 0.000 2.371 93 I HA 0.211 4.375 4.170 -0.010 0.000 0.282 93 I C 0.353 176.493 176.117 0.038 0.000 1.031 93 I CA -0.248 61.020 61.300 -0.053 0.000 1.180 93 I CB 1.241 39.273 38.000 0.054 0.000 1.336 93 I HN 0.644 nan 8.210 nan 0.000 0.467 94 K N 6.361 126.766 120.400 0.009 0.000 2.285 94 K HA 0.317 4.631 4.320 -0.010 0.000 0.286 94 K C 0.558 177.225 176.600 0.112 0.000 1.072 94 K CA -0.251 56.066 56.287 0.050 0.000 0.913 94 K CB 1.102 33.619 32.500 0.028 0.000 1.067 94 K HN 0.562 nan 8.250 nan 0.000 0.479 95 V N 2.424 122.402 119.914 0.107 0.000 3.548 95 V HA 0.307 4.421 4.120 -0.010 0.000 0.279 95 V C -0.150 175.978 176.094 0.057 0.000 1.446 95 V CA -0.313 62.059 62.300 0.120 0.000 1.023 95 V CB -0.116 31.765 31.823 0.097 0.000 0.820 95 V HN 0.510 nan 8.190 nan 0.000 0.438 96 L N 3.010 124.251 121.223 0.030 0.000 2.346 96 L HA 0.598 4.932 4.340 -0.010 0.000 0.274 96 L C -0.012 176.857 176.870 -0.001 0.000 1.007 96 L CA -0.707 54.132 54.840 -0.000 0.000 0.818 96 L CB 1.768 43.809 42.059 -0.030 0.000 1.284 96 L HN 0.397 nan 8.230 nan 0.000 0.424 97 N N -0.109 118.586 118.700 -0.009 0.000 2.364 97 N HA 0.053 4.787 4.740 -0.010 0.000 0.264 97 N C 0.871 176.368 175.510 -0.021 0.000 1.263 97 N CA -0.162 52.881 53.050 -0.012 0.000 0.959 97 N CB 0.360 38.841 38.487 -0.009 0.000 1.204 97 N HN 0.593 nan 8.380 nan 0.000 0.550 98 S N -1.746 113.940 115.700 -0.024 0.000 2.469 98 S HA -0.155 4.309 4.470 -0.010 0.000 0.238 98 S C 1.250 175.834 174.600 -0.026 0.000 0.998 98 S CA 0.794 58.977 58.200 -0.028 0.000 0.957 98 S CB -1.054 62.126 63.200 -0.032 0.000 0.764 98 S HN 0.704 nan 8.310 nan 0.000 0.514 99 S N 0.326 116.011 115.700 -0.024 0.000 2.631 99 S HA 0.468 4.932 4.470 -0.010 0.000 0.217 99 S C 1.413 175.991 174.600 -0.037 0.000 0.958 99 S CA 0.137 58.322 58.200 -0.025 0.000 0.920 99 S CB -0.642 62.546 63.200 -0.019 0.000 0.776 99 S HN 1.405 nan 8.310 nan 0.000 0.517 100 G N 0.536 109.307 108.800 -0.048 0.000 2.176 100 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.252 100 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.252 100 G C -0.052 174.807 174.900 -0.068 0.000 1.024 100 G CA 0.150 45.203 45.100 -0.078 0.000 0.755 100 G HN 0.665 nan 8.290 nan 0.000 0.507 101 S N -0.647 115.025 115.700 -0.046 0.000 2.482 101 S HA 0.872 5.336 4.470 -0.010 0.000 0.303 101 S C 0.409 174.991 174.600 -0.029 0.000 1.091 101 S CA -0.038 58.138 58.200 -0.039 0.000 1.057 101 S CB 2.240 65.427 63.200 -0.022 0.000 1.031 101 S HN 1.504 nan 8.310 nan 0.000 0.485 102 G N 0.793 109.570 108.800 -0.039 0.000 2.690 102 G HA2 0.601 4.555 3.960 -0.010 0.000 0.293 102 G HA3 0.601 4.555 3.960 -0.010 0.000 0.293 102 G C -1.134 173.743 174.900 -0.037 0.000 1.399 102 G CA -0.578 44.506 45.100 -0.026 0.000 0.890 102 G HN 0.596 nan 8.290 nan 0.000 0.485 103 S N -0.879 114.820 115.700 -0.002 0.000 2.654 103 S HA 0.356 4.820 4.470 -0.010 0.000 0.283 103 S C 0.550 175.164 174.600 0.024 0.000 1.180 103 S CA -0.418 57.808 58.200 0.043 0.000 1.021 103 S CB 1.116 64.363 63.200 0.078 0.000 1.018 103 S HN 0.489 nan 8.310 nan 0.000 0.532 104 Y N 1.687 121.987 120.300 0.001 0.000 2.224 104 Y HA -0.165 4.379 4.550 -0.010 0.000 0.289 104 Y C 2.962 178.852 175.900 -0.016 0.000 1.146 104 Y CA 1.478 59.576 58.100 -0.003 0.000 1.182 104 Y CB -0.620 37.835 38.460 -0.008 0.000 0.983 104 Y HN 0.761 nan 8.280 nan 0.000 0.524 105 S N -0.280 115.522 115.700 0.171 0.000 2.383 105 S HA -0.174 4.290 4.470 -0.010 0.000 0.227 105 S C 2.282 176.884 174.600 0.004 0.000 1.026 105 S CA 0.759 59.002 58.200 0.071 0.000 0.981 105 S CB -0.778 62.456 63.200 0.057 0.000 0.818 105 S HN 0.340 nan 8.310 nan 0.000 0.472 106 A N 2.309 125.142 122.820 0.023 0.000 1.883 106 A HA 0.046 4.360 4.320 -0.010 0.000 0.217 106 A C 2.263 179.793 177.584 -0.089 0.000 1.186 106 A CA 1.608 53.649 52.037 0.008 0.000 0.624 106 A CB -0.899 18.152 19.000 0.085 0.000 0.822 106 A HN 0.618 nan 8.150 nan 0.000 0.444 107 I N -0.430 120.113 120.570 -0.044 0.000 2.226 107 I HA -0.205 3.958 4.170 -0.010 0.000 0.245 107 I C 2.320 178.397 176.117 -0.067 0.000 1.100 107 I CA 1.185 62.458 61.300 -0.045 0.000 1.374 107 I CB -0.482 37.494 38.000 -0.040 0.000 1.057 107 I HN 0.148 nan 8.210 nan 0.000 0.413 108 V N 0.253 120.136 119.914 -0.052 0.000 2.407 108 V HA -0.247 3.867 4.120 -0.010 0.000 0.248 108 V C 2.530 178.526 176.094 -0.163 0.000 1.055 108 V CA 2.050 64.313 62.300 -0.060 0.000 1.049 108 V CB -0.501 31.312 31.823 -0.017 0.000 0.662 108 V HN 0.365 nan 8.190 nan 0.000 0.455 109 S N 0.459 115.970 115.700 -0.315 0.000 2.383 109 S HA -0.082 4.382 4.470 -0.010 0.000 0.227 109 S C 2.081 176.207 174.600 -0.790 0.000 1.026 109 S CA 1.194 59.035 58.200 -0.598 0.000 0.981 109 S CB -0.531 62.097 63.200 -0.952 0.000 0.818 109 S HN 0.691 nan 8.310 nan 0.000 0.472 110 G N 1.755 110.127 108.800 -0.713 0.000 2.418 110 G HA2 -0.146 3.808 3.960 -0.010 0.000 0.217 110 G HA3 -0.146 3.808 3.960 -0.010 0.000 0.217 110 G C 1.315 176.240 174.900 0.041 0.000 1.158 110 G CA 0.660 45.631 45.100 -0.214 0.000 0.771 110 G HN 0.495 nan 8.290 nan 0.000 0.545 111 I N 0.411 120.974 120.570 -0.011 0.000 2.252 111 I HA -0.109 4.055 4.170 -0.010 0.000 0.245 111 I C 2.721 178.860 176.117 0.037 0.000 1.102 111 I CA 1.072 62.395 61.300 0.038 0.000 1.385 111 I CB -0.266 37.744 38.000 0.017 0.000 1.064 111 I HN 0.225 nan 8.210 nan 0.000 0.414 112 E N -0.031 120.164 120.200 -0.008 0.000 2.110 112 E HA -0.278 4.066 4.350 -0.010 0.000 0.193 112 E C 1.902 178.522 176.600 0.034 0.000 0.988 112 E CA 1.473 57.869 56.400 -0.006 0.000 0.804 112 E CB -0.221 29.460 29.700 -0.031 0.000 0.745 112 E HN 0.556 nan 8.360 nan 0.000 0.458 113 W N 1.590 122.854 121.300 -0.059 0.000 2.335 113 W HA -0.231 4.422 4.660 -0.011 0.000 0.311 113 W C 2.437 178.949 176.519 -0.013 0.000 1.213 113 W CA 2.268 59.630 57.345 0.028 0.000 1.274 113 W CB -0.303 29.279 29.460 0.204 0.000 1.148 113 W HN 0.020 nan 8.180 nan 0.000 0.498 114 A N -0.476 122.459 122.820 0.193 0.000 1.933 114 A HA -0.205 4.108 4.320 -0.010 0.000 0.218 114 A C 1.882 179.360 177.584 -0.176 0.000 1.175 114 A CA 2.468 54.495 52.037 -0.016 0.000 0.628 114 A CB -1.348 17.719 19.000 0.112 0.000 0.814 114 A HN 0.333 nan 8.150 nan 0.000 0.444 115 T N -0.124 114.366 114.554 -0.107 0.000 2.737 115 T HA -0.154 4.190 4.350 -0.010 0.000 0.265 115 T C 2.034 176.631 174.700 -0.171 0.000 1.038 115 T CA 1.667 63.702 62.100 -0.108 0.000 1.144 115 T CB -0.246 68.585 68.868 -0.061 0.000 0.866 115 T HN 0.614 nan 8.240 nan 0.000 0.434 116 Q N 0.686 120.358 119.800 -0.213 0.000 2.224 116 Q HA 0.046 4.379 4.340 -0.010 0.000 0.203 116 Q C 1.646 177.443 176.000 -0.339 0.000 0.970 116 Q CA 0.667 56.326 55.803 -0.239 0.000 0.865 116 Q CB 0.017 28.622 28.738 -0.221 0.000 0.922 116 Q HN 0.445 nan 8.270 nan 0.000 0.445 117 N N -0.554 117.829 118.700 -0.529 0.000 2.322 117 N HA 0.038 4.772 4.740 -0.010 0.000 0.194 117 N C 0.353 175.618 175.510 -0.408 0.000 1.126 117 N CA 0.734 53.425 53.050 -0.598 0.000 0.845 117 N CB 1.146 38.948 38.487 -1.141 0.000 0.976 117 N HN 0.295 nan 8.380 nan 0.000 0.475 118 G N 1.358 109.982 108.800 -0.293 0.000 2.221 118 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.265 118 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.265 118 G C -0.061 174.721 174.900 -0.196 0.000 1.041 118 G CA -0.091 44.889 45.100 -0.201 0.000 0.807 118 G HN 0.126 nan 8.290 nan 0.000 0.502 119 L N 0.133 121.214 121.223 -0.237 0.000 2.464 119 L HA 0.378 4.712 4.340 -0.010 0.000 0.264 119 L C 1.446 178.265 176.870 -0.085 0.000 1.199 119 L CA 0.271 54.992 54.840 -0.199 0.000 0.818 119 L CB 0.583 42.523 42.059 -0.198 0.000 1.102 119 L HN 0.171 nan 8.230 nan 0.000 0.473 120 D N -0.162 120.217 120.400 -0.035 0.000 2.324 120 D HA 0.118 4.752 4.640 -0.010 0.000 0.212 120 D C -0.257 176.060 176.300 0.029 0.000 0.984 120 D CA 0.821 54.822 54.000 0.002 0.000 0.885 120 D CB 0.854 41.666 40.800 0.020 0.000 0.996 120 D HN 0.172 nan 8.370 nan 0.000 0.505 121 V N 2.112 122.050 119.914 0.039 0.000 2.888 121 V HA 0.404 4.518 4.120 -0.010 0.000 0.309 121 V C -0.450 175.682 176.094 0.063 0.000 1.114 121 V CA -0.983 61.352 62.300 0.057 0.000 0.940 121 V CB 2.983 34.844 31.823 0.063 0.000 1.021 121 V HN 0.017 nan 8.190 nan 0.000 0.426 122 I N 0.775 121.385 120.570 0.068 0.000 2.647 122 I HA 0.710 4.873 4.170 -0.010 0.000 0.295 122 I C -1.084 175.075 176.117 0.069 0.000 1.078 122 I CA -0.654 60.691 61.300 0.076 0.000 1.048 122 I CB 2.290 40.338 38.000 0.080 0.000 1.239 122 I HN 0.676 nan 8.210 nan 0.000 0.421 123 N N 5.725 124.469 118.700 0.074 0.000 2.372 123 N HA 0.615 5.349 4.740 -0.010 0.000 0.285 123 N C -1.422 174.131 175.510 0.071 0.000 1.008 123 N CA -0.626 52.463 53.050 0.065 0.000 0.880 123 N CB 1.798 40.319 38.487 0.057 0.000 1.239 123 N HN 0.723 nan 8.380 nan 0.000 0.484 124 M N 2.446 122.085 119.600 0.066 0.000 2.016 124 M HA 0.231 4.705 4.480 -0.010 0.000 0.315 124 M C -0.536 175.809 176.300 0.076 0.000 0.930 124 M CA -0.413 54.929 55.300 0.070 0.000 0.899 124 M CB 1.427 34.063 32.600 0.061 0.000 1.401 124 M HN 0.431 nan 8.290 nan 0.000 0.386 125 S N 4.605 120.370 115.700 0.109 0.000 4.120 125 S HA 0.446 4.910 4.470 -0.010 0.000 0.196 125 S C -0.569 174.131 174.600 0.166 0.000 1.447 125 S CA -0.462 57.830 58.200 0.152 0.000 0.939 125 S CB -0.890 62.422 63.200 0.188 0.000 1.496 125 S HN 0.537 nan 8.310 nan 0.000 0.460 126 L N -2.071 119.194 121.223 0.071 0.000 2.775 126 L HA 1.068 5.402 4.340 -0.010 0.000 0.263 126 L C -0.392 176.473 176.870 -0.007 0.000 1.017 126 L CA -0.771 54.074 54.840 0.007 0.000 0.891 126 L CB 0.891 42.940 42.059 -0.017 0.000 1.482 126 L HN 0.174 nan 8.230 nan 0.000 0.410 127 G N -1.783 106.996 108.800 -0.035 0.000 2.356 127 G HA2 0.727 4.680 3.960 -0.010 0.000 0.294 127 G HA3 0.727 4.680 3.960 -0.010 0.000 0.294 127 G C -1.432 173.447 174.900 -0.036 0.000 1.423 127 G CA -0.044 45.041 45.100 -0.025 0.000 0.806 127 G HN 1.288 nan 8.290 nan 0.000 0.527 128 G N -1.166 107.633 108.800 -0.000 0.000 2.690 128 G HA2 0.745 4.698 3.960 -0.010 0.000 0.291 128 G HA3 0.745 4.698 3.960 -0.010 0.000 0.291 128 G C -1.834 173.128 174.900 0.104 0.000 1.403 128 G CA -0.594 44.510 45.100 0.006 0.000 0.864 128 G HN 0.453 nan 8.290 nan 0.000 0.480 129 P HA 0.007 nan 4.420 nan 0.000 0.223 129 P C 0.666 178.097 177.300 0.219 0.000 1.151 129 P CA 0.907 64.088 63.100 0.136 0.000 0.787 129 P CB 0.286 32.031 31.700 0.076 0.000 0.788 130 S N -1.814 113.962 115.700 0.127 0.000 2.570 130 S HA 0.738 5.202 4.470 -0.010 0.000 0.286 130 S C 0.114 174.571 174.600 -0.239 0.000 1.099 130 S CA -0.537 57.613 58.200 -0.084 0.000 0.913 130 S CB 2.176 65.370 63.200 -0.010 0.000 1.085 130 S HN 0.145 nan 8.310 nan 0.000 0.480 131 G N 0.572 108.902 108.800 -0.783 0.000 2.828 131 G HA2 0.795 4.749 3.960 -0.010 0.000 0.244 131 G HA3 0.795 4.749 3.960 -0.010 0.000 0.244 131 G C -0.451 174.443 174.900 -0.011 0.000 1.365 131 G CA -0.372 44.495 45.100 -0.389 0.000 1.041 131 G HN 1.738 nan 8.290 nan 0.000 0.560 132 S N -3.168 112.605 115.700 0.122 0.000 2.588 132 S HA 0.442 4.906 4.470 -0.010 0.000 0.269 132 S C 0.642 175.250 174.600 0.014 0.000 1.157 132 S CA 0.292 58.494 58.200 0.002 0.000 0.824 132 S CB 1.291 64.435 63.200 -0.094 0.000 1.126 132 S HN 0.381 nan 8.310 nan 0.000 0.464 133 T N 1.635 116.163 114.554 -0.043 0.000 2.788 133 T HA 0.001 4.345 4.350 -0.010 0.000 0.268 133 T C 2.116 176.780 174.700 -0.060 0.000 1.044 133 T CA 1.867 63.935 62.100 -0.053 0.000 1.139 133 T CB -0.808 68.028 68.868 -0.053 0.000 0.867 133 T HN 0.908 nan 8.240 nan 0.000 0.454 134 A N 1.068 123.865 122.820 -0.040 0.000 1.930 134 A HA 0.048 4.362 4.320 -0.010 0.000 0.217 134 A C 2.201 179.777 177.584 -0.013 0.000 1.175 134 A CA 1.034 53.054 52.037 -0.028 0.000 0.627 134 A CB -0.650 18.340 19.000 -0.015 0.000 0.815 134 A HN 0.408 nan 8.150 nan 0.000 0.443 135 L N 0.068 121.318 121.223 0.045 0.000 2.056 135 L HA -0.079 4.255 4.340 -0.010 0.000 0.207 135 L C 2.247 179.067 176.870 -0.083 0.000 1.078 135 L CA 2.591 57.481 54.840 0.083 0.000 0.749 135 L CB -0.578 41.637 42.059 0.260 0.000 0.901 135 L HN 0.449 nan 8.230 nan 0.000 0.433 136 K N -0.846 119.375 120.400 -0.298 0.000 2.026 136 K HA -0.233 4.081 4.320 -0.010 0.000 0.208 136 K C 2.050 178.436 176.600 -0.357 0.000 1.048 136 K CA 1.926 57.770 56.287 -0.739 0.000 0.929 136 K CB -0.141 31.880 32.500 -0.798 0.000 0.713 136 K HN 0.513 nan 8.250 nan 0.000 0.439 137 Q N -0.067 119.620 119.800 -0.189 0.000 2.084 137 Q HA -0.140 4.194 4.340 -0.010 0.000 0.202 137 Q C 2.133 178.084 176.000 -0.082 0.000 0.978 137 Q CA 1.636 57.372 55.803 -0.112 0.000 0.844 137 Q CB -0.205 28.490 28.738 -0.073 0.000 0.898 137 Q HN 0.429 nan 8.270 nan 0.000 0.426 138 A N 0.793 123.571 122.820 -0.070 0.000 1.877 138 A HA -0.171 4.143 4.320 -0.010 0.000 0.216 138 A C 2.402 179.972 177.584 -0.023 0.000 1.186 138 A CA 1.818 53.832 52.037 -0.037 0.000 0.620 138 A CB -1.031 17.955 19.000 -0.022 0.000 0.822 138 A HN 0.326 nan 8.150 nan 0.000 0.443 139 V N -1.698 118.192 119.914 -0.039 0.000 2.358 139 V HA -0.192 3.922 4.120 -0.010 0.000 0.246 139 V C 1.780 177.885 176.094 0.018 0.000 1.047 139 V CA 2.355 64.657 62.300 0.002 0.000 1.035 139 V CB -1.076 30.765 31.823 0.030 0.000 0.658 139 V HN 0.368 nan 8.190 nan 0.000 0.452 140 D N 0.514 120.896 120.400 -0.030 0.000 2.178 140 D HA -0.125 4.509 4.640 -0.010 0.000 0.202 140 D C 2.117 178.451 176.300 0.056 0.000 0.974 140 D CA 1.759 55.778 54.000 0.030 0.000 0.841 140 D CB -0.216 40.568 40.800 -0.027 0.000 0.953 140 D HN 0.592 nan 8.370 nan 0.000 0.478 141 K N 0.421 120.829 120.400 0.013 0.000 2.103 141 K HA -0.012 4.302 4.320 -0.010 0.000 0.204 141 K C 1.966 178.578 176.600 0.021 0.000 1.052 141 K CA 0.963 57.253 56.287 0.005 0.000 0.945 141 K CB 0.054 32.545 32.500 -0.016 0.000 0.722 141 K HN 0.013 nan 8.250 nan 0.000 0.443 142 A N 0.439 123.283 122.820 0.040 0.000 1.877 142 A HA -0.203 4.111 4.320 -0.010 0.000 0.216 142 A C 2.057 179.707 177.584 0.110 0.000 1.186 142 A CA 1.384 53.453 52.037 0.053 0.000 0.620 142 A CB -0.898 18.138 19.000 0.060 0.000 0.822 142 A HN 0.540 nan 8.150 nan 0.000 0.443 143 Y N 0.627 120.920 120.300 -0.012 0.000 2.200 143 Y HA -0.026 4.517 4.550 -0.011 0.000 0.290 143 Y C 2.650 178.542 175.900 -0.012 0.000 1.137 143 Y CA 0.857 58.953 58.100 -0.006 0.000 1.163 143 Y CB -0.671 37.791 38.460 0.003 0.000 0.988 143 Y HN 0.299 nan 8.280 nan 0.000 0.518 144 A N -0.607 122.201 122.820 -0.020 0.000 1.972 144 A HA -0.164 4.149 4.320 -0.010 0.000 0.219 144 A C 2.373 179.885 177.584 -0.121 0.000 1.169 144 A CA 1.884 53.844 52.037 -0.128 0.000 0.635 144 A CB -1.202 17.771 19.000 -0.045 0.000 0.810 144 A HN 0.542 nan 8.150 nan 0.000 0.446 145 S N -1.839 113.819 115.700 -0.070 0.000 2.561 145 S HA 0.345 4.808 4.470 -0.010 0.000 0.225 145 S C 1.314 175.868 174.600 -0.076 0.000 0.977 145 S CA 1.141 59.301 58.200 -0.066 0.000 0.926 145 S CB -0.294 62.877 63.200 -0.049 0.000 0.769 145 S HN 1.927 nan 8.310 nan 0.000 0.533 146 G N 0.580 109.320 108.800 -0.100 0.000 2.138 146 G HA2 -0.152 3.802 3.960 -0.010 0.000 0.193 146 G HA3 -0.152 3.802 3.960 -0.010 0.000 0.193 146 G C -0.131 174.754 174.900 -0.026 0.000 0.998 146 G CA -0.144 44.899 45.100 -0.095 0.000 0.668 146 G HN 0.549 nan 8.290 nan 0.000 0.516 147 I N 1.280 121.864 120.570 0.023 0.000 2.365 147 I HA 0.358 4.522 4.170 -0.010 0.000 0.291 147 I C 0.853 177.071 176.117 0.169 0.000 1.004 147 I CA -1.040 60.302 61.300 0.069 0.000 1.311 147 I CB 1.709 39.740 38.000 0.052 0.000 1.401 147 I HN -0.138 nan 8.210 nan 0.000 0.491 148 V N 7.455 127.449 119.914 0.134 0.000 2.439 148 V HA 0.086 4.200 4.120 -0.010 0.000 0.271 148 V C 0.208 176.367 176.094 0.108 0.000 1.040 148 V CA -0.330 62.064 62.300 0.157 0.000 1.002 148 V CB 0.981 32.870 31.823 0.109 0.000 1.000 148 V HN 0.388 nan 8.190 nan 0.000 0.477 149 V N 6.593 126.557 119.914 0.083 0.000 2.347 149 V HA 0.443 4.557 4.120 -0.010 0.000 0.280 149 V C -0.057 176.040 176.094 0.005 0.000 1.021 149 V CA -0.460 61.862 62.300 0.038 0.000 0.847 149 V CB 1.469 33.308 31.823 0.026 0.000 0.990 149 V HN 0.598 nan 8.190 nan 0.000 0.444 150 V N 3.629 123.558 119.914 0.025 0.000 2.555 150 V HA 0.961 5.075 4.120 -0.010 0.000 0.302 150 V C 0.202 176.313 176.094 0.027 0.000 1.038 150 V CA -0.428 61.884 62.300 0.020 0.000 0.887 150 V CB 1.687 33.532 31.823 0.036 0.000 0.991 150 V HN 1.019 nan 8.190 nan 0.000 0.434 151 A N 2.794 125.623 122.820 0.016 0.000 2.539 151 A HA 0.937 5.251 4.320 -0.010 0.000 0.296 151 A C -0.228 177.366 177.584 0.017 0.000 1.073 151 A CA -0.338 51.712 52.037 0.021 0.000 0.700 151 A CB 1.618 20.624 19.000 0.011 0.000 1.296 151 A HN 1.522 nan 8.150 nan 0.000 0.405 152 A N 0.484 123.323 122.820 0.033 0.000 2.488 152 A HA 0.529 4.843 4.320 -0.010 0.000 0.249 152 A C 1.320 178.903 177.584 -0.001 0.000 1.083 152 A CA 0.384 52.444 52.037 0.038 0.000 0.768 152 A CB -0.013 19.030 19.000 0.072 0.000 1.017 152 A HN 2.155 nan 8.150 nan 0.000 0.496 153 A N 2.322 125.132 122.820 -0.017 0.000 1.969 153 A HA 0.452 4.766 4.320 -0.010 0.000 0.218 153 A C 1.391 178.938 177.584 -0.063 0.000 1.169 153 A CA 1.570 53.566 52.037 -0.069 0.000 0.635 153 A CB -0.659 18.288 19.000 -0.088 0.000 0.810 153 A HN 2.746 nan 8.150 nan 0.000 0.445 154 G N -1.852 106.944 108.800 -0.006 0.000 2.375 154 G HA2 0.146 4.100 3.960 -0.010 0.000 0.663 154 G HA3 0.146 4.100 3.960 -0.010 0.000 0.663 154 G C -0.998 173.943 174.900 0.070 0.000 1.391 154 G CA -0.340 44.763 45.100 0.005 0.000 0.949 154 G HN 0.128 nan 8.290 nan 0.000 0.646 155 N N 0.197 118.946 118.700 0.081 0.000 2.535 155 N HA 0.303 5.037 4.740 -0.010 0.000 0.294 155 N C 0.926 176.514 175.510 0.129 0.000 1.408 155 N CA 0.127 53.278 53.050 0.169 0.000 0.927 155 N CB 1.259 39.764 38.487 0.029 0.000 1.276 155 N HN 0.347 nan 8.380 nan 0.000 0.505 156 S N -0.661 115.088 115.700 0.083 0.000 2.540 156 S HA 0.316 4.780 4.470 -0.010 0.000 0.218 156 S C 1.238 175.873 174.600 0.058 0.000 0.977 156 S CA 0.097 58.330 58.200 0.055 0.000 0.918 156 S CB 0.465 63.675 63.200 0.017 0.000 0.806 156 S HN 0.667 nan 8.310 nan 0.000 0.496 157 G N 3.023 111.863 108.800 0.065 0.000 2.569 157 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.259 157 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.259 157 G C -0.466 174.456 174.900 0.036 0.000 1.263 157 G CA -0.002 45.126 45.100 0.048 0.000 0.928 157 G HN 0.604 nan 8.290 nan 0.000 0.572 158 N N -1.233 117.513 118.700 0.078 0.000 2.469 158 N HA 0.658 5.391 4.740 -0.010 0.000 0.286 158 N C -1.020 174.556 175.510 0.110 0.000 1.275 158 N CA 0.038 53.157 53.050 0.115 0.000 0.790 158 N CB 2.114 40.745 38.487 0.239 0.000 1.446 158 N HN 1.267 nan 8.380 nan 0.000 0.501 159 S N -0.533 115.239 115.700 0.120 0.000 2.385 159 S HA 0.503 4.966 4.470 -0.010 0.000 0.191 159 S C 0.543 175.198 174.600 0.091 0.000 1.196 159 S CA 0.422 58.674 58.200 0.086 0.000 1.178 159 S CB -0.955 62.282 63.200 0.062 0.000 1.258 159 S HN 1.245 nan 8.310 nan 0.000 0.430 160 G N 3.830 112.687 108.800 0.095 0.000 2.601 160 G HA2 -0.376 3.578 3.960 -0.010 0.000 0.306 160 G HA3 -0.376 3.578 3.960 -0.010 0.000 0.306 160 G C 1.133 176.074 174.900 0.069 0.000 1.172 160 G CA 1.044 46.187 45.100 0.071 0.000 0.966 160 G HN 1.758 nan 8.290 nan 0.000 0.542 161 S N 0.453 116.165 115.700 0.020 0.000 2.517 161 S HA 0.360 4.824 4.470 -0.010 0.000 0.214 161 S C 0.956 175.603 174.600 0.079 0.000 0.991 161 S CA 1.119 59.283 58.200 -0.060 0.000 0.906 161 S CB 0.364 63.528 63.200 -0.061 0.000 0.789 161 S HN 0.820 nan 8.310 nan 0.000 0.513 162 Q N 2.598 122.476 119.800 0.129 0.000 2.330 162 Q HA 0.108 4.442 4.340 -0.010 0.000 0.279 162 Q C -0.469 175.662 176.000 0.217 0.000 1.024 162 Q CA -0.147 55.739 55.803 0.139 0.000 0.900 162 Q CB 0.391 29.180 28.738 0.085 0.000 1.221 162 Q HN 0.335 nan 8.270 nan 0.000 0.396 163 N N 1.845 120.626 118.700 0.136 0.000 2.422 163 N HA 0.039 4.772 4.740 -0.010 0.000 0.264 163 N C -0.283 175.184 175.510 -0.071 0.000 1.063 163 N CA 0.147 53.189 53.050 -0.013 0.000 0.959 163 N CB 1.085 39.565 38.487 -0.013 0.000 1.087 163 N HN 0.656 nan 8.380 nan 0.000 0.483 164 T N 1.053 115.527 114.554 -0.134 0.000 3.174 164 T HA 0.320 4.664 4.350 -0.010 0.000 0.269 164 T C 1.038 175.652 174.700 -0.144 0.000 1.017 164 T CA -0.387 61.654 62.100 -0.099 0.000 0.899 164 T CB -0.444 68.388 68.868 -0.059 0.000 1.077 164 T HN 0.381 nan 8.240 nan 0.000 0.552 165 I N 2.583 123.025 120.570 -0.213 0.000 2.618 165 I HA 0.376 4.540 4.170 -0.010 0.000 0.284 165 I C 1.377 177.322 176.117 -0.288 0.000 1.146 165 I CA -0.339 60.811 61.300 -0.250 0.000 1.425 165 I CB 0.535 38.353 38.000 -0.304 0.000 1.383 165 I HN 0.343 nan 8.210 nan 0.000 0.562 166 G N 5.352 114.011 108.800 -0.236 0.000 2.580 166 G HA2 0.353 4.306 3.960 -0.010 0.000 0.278 166 G HA3 0.353 4.306 3.960 -0.010 0.000 0.278 166 G C -1.239 173.429 174.900 -0.386 0.000 1.212 166 G CA -0.299 44.677 45.100 -0.206 0.000 0.939 166 G HN 0.428 nan 8.290 nan 0.000 0.513 167 Y N -0.182 120.017 120.300 -0.168 0.000 2.387 167 Y HA 0.364 4.908 4.550 -0.010 0.000 0.336 167 Y C -1.172 174.654 175.900 -0.123 0.000 1.067 167 Y CA -1.968 55.980 58.100 -0.253 0.000 1.114 167 Y CB 2.719 41.017 38.460 -0.269 0.000 1.208 167 Y HN 0.332 nan 8.280 nan 0.000 0.458 168 P HA 0.050 nan 4.420 nan 0.000 0.255 168 P C 0.771 178.029 177.300 -0.071 0.000 1.248 168 P CA 0.734 63.883 63.100 0.082 0.000 0.807 168 P CB 0.285 32.148 31.700 0.270 0.000 1.150 169 A N 1.463 124.201 122.820 -0.136 0.000 1.948 169 A HA -0.210 4.104 4.320 -0.010 0.000 0.220 169 A C 2.328 179.767 177.584 -0.242 0.000 1.177 169 A CA 1.778 53.726 52.037 -0.148 0.000 0.636 169 A CB -1.174 17.734 19.000 -0.153 0.000 0.815 169 A HN 0.137 nan 8.150 nan 0.000 0.449 170 K N -1.694 118.416 120.400 -0.483 0.000 2.283 170 K HA -0.078 4.236 4.320 -0.010 0.000 0.202 170 K C -0.465 175.955 176.600 -0.300 0.000 1.048 170 K CA 0.191 56.168 56.287 -0.516 0.000 0.948 170 K CB -0.193 31.703 32.500 -1.007 0.000 0.742 170 K HN 0.506 nan 8.250 nan 0.000 0.458 171 Y N 1.666 121.925 120.300 -0.068 0.000 2.497 171 Y HA -0.096 4.447 4.550 -0.011 0.000 0.334 171 Y C 1.228 177.094 175.900 -0.056 0.000 1.199 171 Y CA -0.295 57.806 58.100 0.001 0.000 1.425 171 Y CB 0.384 38.874 38.460 0.049 0.000 1.291 171 Y HN 0.034 nan 8.280 nan 0.000 0.562 172 D N 0.337 120.821 120.400 0.139 0.000 2.264 172 D HA -0.125 4.509 4.640 -0.010 0.000 0.208 172 D C 1.653 177.905 176.300 -0.079 0.000 0.966 172 D CA 1.466 55.481 54.000 0.026 0.000 0.864 172 D CB -0.074 40.753 40.800 0.045 0.000 0.933 172 D HN 0.559 nan 8.370 nan 0.000 0.499 173 S N -0.612 115.038 115.700 -0.084 0.000 2.593 173 S HA 0.109 4.573 4.470 -0.010 0.000 0.217 173 S C 0.657 174.989 174.600 -0.447 0.000 0.966 173 S CA -0.362 57.613 58.200 -0.375 0.000 0.914 173 S CB 0.358 63.503 63.200 -0.092 0.000 0.776 173 S HN -0.124 nan 8.310 nan 0.000 0.523 174 V N 2.197 121.998 119.914 -0.188 0.000 2.495 174 V HA 0.436 4.550 4.120 -0.010 0.000 0.298 174 V C -0.171 175.851 176.094 -0.119 0.000 1.031 174 V CA -1.011 61.215 62.300 -0.123 0.000 0.871 174 V CB 1.646 33.473 31.823 0.006 0.000 0.988 174 V HN 0.378 nan 8.190 nan 0.000 0.432 175 I N 4.070 124.579 120.570 -0.103 0.000 2.452 175 I HA 0.383 4.547 4.170 -0.010 0.000 0.287 175 I C 0.789 176.876 176.117 -0.050 0.000 1.079 175 I CA 0.264 61.523 61.300 -0.069 0.000 1.387 175 I CB 1.015 38.992 38.000 -0.038 0.000 1.404 175 I HN 0.725 nan 8.210 nan 0.000 0.522 176 A N 7.322 130.104 122.820 -0.062 0.000 2.260 176 A HA 0.633 4.947 4.320 -0.010 0.000 0.308 176 A C -0.427 177.128 177.584 -0.048 0.000 1.254 176 A CA -0.415 51.580 52.037 -0.070 0.000 0.874 176 A CB 0.591 19.523 19.000 -0.113 0.000 1.153 176 A HN 0.483 nan 8.150 nan 0.000 0.527 177 V N 2.947 122.846 119.914 -0.025 0.000 2.448 177 V HA 0.656 4.769 4.120 -0.010 0.000 0.295 177 V C 0.934 177.027 176.094 -0.002 0.000 1.025 177 V CA -0.103 62.196 62.300 -0.001 0.000 0.859 177 V CB 1.446 33.288 31.823 0.033 0.000 0.988 177 V HN 1.094 nan 8.190 nan 0.000 0.431 178 G N 2.708 111.499 108.800 -0.016 0.000 2.511 178 G HA2 0.743 4.697 3.960 -0.010 0.000 0.316 178 G HA3 0.743 4.697 3.960 -0.010 0.000 0.316 178 G C -0.602 174.297 174.900 -0.001 0.000 1.210 178 G CA -0.286 44.795 45.100 -0.032 0.000 0.969 178 G HN 1.092 nan 8.290 nan 0.000 0.492 179 A N -0.697 122.106 122.820 -0.027 0.000 2.342 179 A HA 0.760 5.074 4.320 -0.010 0.000 0.323 179 A C -0.159 177.386 177.584 -0.066 0.000 1.125 179 A CA -0.460 51.577 52.037 -0.000 0.000 0.785 179 A CB 1.476 20.524 19.000 0.080 0.000 1.221 179 A HN 1.818 nan 8.150 nan 0.000 0.463 180 V N -0.050 119.868 119.914 0.007 0.000 3.046 180 V HA 0.835 4.949 4.120 -0.010 0.000 0.316 180 V C -0.411 175.726 176.094 0.071 0.000 1.104 180 V CA -0.783 61.532 62.300 0.026 0.000 1.006 180 V CB 1.746 33.619 31.823 0.083 0.000 1.058 180 V HN 0.950 nan 8.190 nan 0.000 0.440 181 D N 0.761 121.189 120.400 0.048 0.000 2.539 181 D HA 0.291 4.925 4.640 -0.010 0.000 0.276 181 D C 1.359 177.648 176.300 -0.018 0.000 1.206 181 D CA 0.126 54.154 54.000 0.047 0.000 1.081 181 D CB 0.765 41.556 40.800 -0.016 0.000 1.142 181 D HN 0.774 nan 8.370 nan 0.000 0.595 182 S N -1.212 114.288 115.700 -0.334 0.000 2.507 182 S HA -0.146 4.318 4.470 -0.010 0.000 0.235 182 S C 0.759 175.236 174.600 -0.204 0.000 0.988 182 S CA 0.765 58.633 58.200 -0.553 0.000 0.944 182 S CB -0.874 61.694 63.200 -1.053 0.000 0.762 182 S HN 0.528 nan 8.310 nan 0.000 0.526 183 N N 1.143 119.769 118.700 -0.122 0.000 2.230 183 N HA 0.275 5.008 4.740 -0.010 0.000 0.202 183 N C -0.307 175.189 175.510 -0.023 0.000 1.119 183 N CA -0.230 52.781 53.050 -0.065 0.000 0.851 183 N CB 0.083 38.534 38.487 -0.060 0.000 0.990 183 N HN 0.326 nan 8.380 nan 0.000 0.497 184 K N -0.906 119.495 120.400 0.002 0.000 3.391 184 K HA -0.191 4.122 4.320 -0.010 0.000 0.307 184 K C -1.069 175.578 176.600 0.078 0.000 1.304 184 K CA 0.422 56.733 56.287 0.041 0.000 0.904 184 K CB -2.099 30.412 32.500 0.019 0.000 1.293 184 K HN 0.397 nan 8.250 nan 0.000 0.470 185 N N 1.568 120.300 118.700 0.053 0.000 2.530 185 N HA 0.078 4.812 4.740 -0.010 0.000 0.273 185 N C 0.015 175.572 175.510 0.079 0.000 1.173 185 N CA -0.633 52.467 53.050 0.083 0.000 0.967 185 N CB 0.733 39.231 38.487 0.020 0.000 1.109 185 N HN 0.151 nan 8.380 nan 0.000 0.453 186 R N 1.825 122.385 120.500 0.099 0.000 2.522 186 R HA 0.166 4.499 4.340 -0.010 0.000 0.284 186 R C -0.422 175.761 176.300 -0.195 0.000 1.032 186 R CA -0.455 55.563 56.100 -0.136 0.000 1.049 186 R CB 0.267 30.315 30.300 -0.420 0.000 0.956 186 R HN 0.633 nan 8.270 nan 0.000 0.422 187 A N 3.694 126.319 122.820 -0.326 0.000 2.462 187 A HA 0.072 4.385 4.320 -0.010 0.000 0.243 187 A C 1.152 178.412 177.584 -0.539 0.000 1.076 187 A CA -0.005 51.704 52.037 -0.547 0.000 0.773 187 A CB 0.625 18.930 19.000 -1.159 0.000 1.010 187 A HN 0.986 nan 8.150 nan 0.000 0.493 188 S N 0.849 116.346 115.700 -0.339 0.000 2.400 188 S HA -0.178 4.286 4.470 -0.010 0.000 0.232 188 S C 1.282 175.809 174.600 -0.122 0.000 1.025 188 S CA 2.172 60.276 58.200 -0.159 0.000 0.993 188 S CB -0.552 62.633 63.200 -0.025 0.000 0.808 188 S HN 0.926 nan 8.310 nan 0.000 0.478 189 F N 1.227 121.179 119.950 0.003 0.000 2.710 189 F HA 0.415 4.936 4.527 -0.011 0.000 0.298 189 F C 0.936 176.727 175.800 -0.014 0.000 1.137 189 F CA -0.557 57.443 58.000 -0.000 0.000 1.444 189 F CB -0.851 38.152 39.000 0.005 0.000 1.111 189 F HN -0.082 nan 8.300 nan 0.000 0.580 190 S N 1.423 116.949 115.700 -0.291 0.000 2.498 190 S HA 0.176 4.640 4.470 -0.010 0.000 0.281 190 S C 0.494 175.049 174.600 -0.076 0.000 1.265 190 S CA -0.458 57.668 58.200 -0.123 0.000 1.071 190 S CB -0.095 62.931 63.200 -0.290 0.000 0.894 190 S HN 0.371 nan 8.310 nan 0.000 0.491 191 S N 2.938 118.615 115.700 -0.038 0.000 2.566 191 S HA 0.304 4.768 4.470 -0.010 0.000 0.280 191 S C 0.085 174.549 174.600 -0.228 0.000 1.343 191 S CA -0.295 57.841 58.200 -0.106 0.000 1.036 191 S CB 0.600 63.737 63.200 -0.105 0.000 0.866 191 S HN 0.854 nan 8.310 nan 0.000 0.526 192 V N -0.741 118.970 119.914 -0.338 0.000 3.001 192 V HA 1.100 5.213 4.120 -0.010 0.000 0.314 192 V C 0.116 175.628 176.094 -0.970 0.000 1.099 192 V CA -0.200 61.693 62.300 -0.679 0.000 0.989 192 V CB 1.398 32.764 31.823 -0.760 0.000 1.040 192 V HN 1.185 nan 8.190 nan 0.000 0.434 193 G N 1.147 109.077 108.800 -1.449 0.000 2.339 193 G HA2 0.416 4.370 3.960 -0.010 0.000 0.302 193 G HA3 0.416 4.370 3.960 -0.010 0.000 0.302 193 G C 0.143 174.647 174.900 -0.660 0.000 1.425 193 G CA 0.137 44.581 45.100 -1.093 0.000 0.899 193 G HN 1.811 nan 8.290 nan 0.000 0.619 194 S N -0.968 114.591 115.700 -0.234 0.000 2.481 194 S HA -0.013 4.451 4.470 -0.010 0.000 0.231 194 S C 1.387 175.924 174.600 -0.105 0.000 0.996 194 S CA 1.738 59.900 58.200 -0.064 0.000 0.942 194 S CB 0.061 63.289 63.200 0.047 0.000 0.768 194 S HN 0.551 nan 8.310 nan 0.000 0.520 195 E N 0.808 120.914 120.200 -0.156 0.000 2.481 195 E HA 0.258 4.602 4.350 -0.010 0.000 0.195 195 E C 0.169 176.686 176.600 -0.139 0.000 1.047 195 E CA -0.224 56.097 56.400 -0.132 0.000 0.867 195 E CB -0.248 29.358 29.700 -0.156 0.000 0.858 195 E HN 0.404 nan 8.360 nan 0.000 0.513 196 L N 1.276 122.390 121.223 -0.182 0.000 2.559 196 L HA -0.047 4.287 4.340 -0.010 0.000 0.274 196 L C 1.019 177.837 176.870 -0.087 0.000 1.205 196 L CA 0.916 55.660 54.840 -0.158 0.000 0.907 196 L CB 0.647 42.572 42.059 -0.223 0.000 1.153 196 L HN 0.007 nan 8.230 nan 0.000 0.490 197 E N 3.475 123.639 120.200 -0.060 0.000 2.279 197 E HA 0.214 4.557 4.350 -0.010 0.000 0.199 197 E C -0.369 176.232 176.600 0.000 0.000 0.893 197 E CA 0.609 56.993 56.400 -0.027 0.000 0.978 197 E CB 0.652 30.332 29.700 -0.033 0.000 0.964 197 E HN 0.537 nan 8.360 nan 0.000 0.486 198 V N -1.309 118.607 119.914 0.004 0.000 3.181 198 V HA 0.577 4.691 4.120 -0.010 0.000 0.308 198 V C -0.696 175.416 176.094 0.030 0.000 1.214 198 V CA -1.219 61.098 62.300 0.029 0.000 1.053 198 V CB 1.866 33.709 31.823 0.032 0.000 1.069 198 V HN -0.017 nan 8.190 nan 0.000 0.441 199 M N 1.400 121.031 119.600 0.051 0.000 2.598 199 M HA 0.961 5.435 4.480 -0.010 0.000 0.317 199 M C -0.183 176.139 176.300 0.037 0.000 1.179 199 M CA -0.414 54.916 55.300 0.051 0.000 0.936 199 M CB 1.703 34.364 32.600 0.101 0.000 1.713 199 M HN 1.332 nan 8.290 nan 0.000 0.460 200 A N 1.954 124.785 122.820 0.018 0.000 2.610 200 A HA 0.879 5.192 4.320 -0.010 0.000 0.291 200 A C -2.884 174.647 177.584 -0.087 0.000 1.086 200 A CA -1.360 50.649 52.037 -0.048 0.000 0.677 200 A CB 1.206 20.201 19.000 -0.008 0.000 1.278 200 A HN 0.509 nan 8.150 nan 0.000 0.414 201 P HA 0.253 nan 4.420 nan 0.000 0.262 201 P C 0.656 177.946 177.300 -0.016 0.000 1.199 201 P CA 0.965 63.969 63.100 -0.160 0.000 0.763 201 P CB 0.625 32.046 31.700 -0.465 0.000 0.790 202 G N 1.969 110.863 108.800 0.157 0.000 3.815 202 G HA2 0.255 4.209 3.960 -0.010 0.000 0.265 202 G HA3 0.255 4.209 3.960 -0.010 0.000 0.265 202 G C -0.550 174.559 174.900 0.348 0.000 1.026 202 G CA 0.063 45.315 45.100 0.253 0.000 0.868 202 G HN 0.395 nan 8.290 nan 0.000 0.476 203 V N 1.146 121.262 119.914 0.337 0.000 2.448 203 V HA 0.472 4.586 4.120 -0.010 0.000 0.295 203 V C 0.403 176.701 176.094 0.340 0.000 1.025 203 V CA -0.516 61.982 62.300 0.329 0.000 0.859 203 V CB 1.236 33.201 31.823 0.237 0.000 0.988 203 V HN 0.371 nan 8.190 nan 0.000 0.431 204 S N 2.254 118.111 115.700 0.262 0.000 3.524 204 S HA -0.127 4.337 4.470 -0.010 0.000 0.377 204 S C -0.061 174.746 174.600 0.344 0.000 0.949 204 S CA 0.201 58.553 58.200 0.254 0.000 1.264 204 S CB -1.002 62.328 63.200 0.217 0.000 0.918 204 S HN 0.636 nan 8.310 nan 0.000 0.517 205 V N 2.692 122.786 119.914 0.300 0.000 2.385 205 V HA 0.301 4.415 4.120 -0.010 0.000 0.269 205 V C 0.115 176.427 176.094 0.364 0.000 1.043 205 V CA -0.475 61.992 62.300 0.278 0.000 0.906 205 V CB 0.644 32.636 31.823 0.280 0.000 0.995 205 V HN 0.539 nan 8.190 nan 0.000 0.467 206 Y N 4.915 125.299 120.300 0.138 0.000 2.336 206 Y HA 0.584 5.127 4.550 -0.012 0.000 0.335 206 Y C 0.438 176.338 175.900 0.001 0.000 1.046 206 Y CA 0.572 58.748 58.100 0.127 0.000 1.198 206 Y CB 1.292 39.807 38.460 0.091 0.000 1.182 206 Y HN 0.709 nan 8.280 nan 0.000 0.502 207 S N 2.420 117.870 115.700 -0.416 0.000 2.757 207 S HA 0.458 4.921 4.470 -0.010 0.000 0.285 207 S C -0.993 173.368 174.600 -0.397 0.000 1.196 207 S CA -0.352 57.517 58.200 -0.551 0.000 0.856 207 S CB 0.388 63.000 63.200 -0.980 0.000 1.212 207 S HN 0.824 nan 8.310 nan 0.000 0.516 208 T N 0.525 114.869 114.554 -0.351 0.000 2.932 208 T HA 0.488 4.831 4.350 -0.010 0.000 0.312 208 T C -0.873 173.744 174.700 -0.138 0.000 1.071 208 T CA 0.176 62.018 62.100 -0.430 0.000 1.128 208 T CB 0.337 68.742 68.868 -0.772 0.000 0.984 208 T HN 0.560 nan 8.240 nan 0.000 0.549 209 Y N 1.974 122.129 120.300 -0.242 0.000 2.544 209 Y HA 0.474 5.017 4.550 -0.011 0.000 0.342 209 Y C -2.785 173.118 175.900 0.006 0.000 1.062 209 Y CA -2.529 55.535 58.100 -0.059 0.000 1.023 209 Y CB 2.258 40.705 38.460 -0.022 0.000 1.308 209 Y HN 0.526 nan 8.280 nan 0.000 0.457 210 P HA 0.197 nan 4.420 nan 0.000 0.271 210 P C -0.201 177.031 177.300 -0.113 0.000 1.218 210 P CA 0.311 63.302 63.100 -0.182 0.000 0.780 210 P CB 1.137 32.682 31.700 -0.259 0.000 0.901 211 S N 0.763 116.406 115.700 -0.094 0.000 2.456 211 S HA -0.006 4.458 4.470 -0.010 0.000 0.224 211 S C 0.973 175.459 174.600 -0.190 0.000 1.035 211 S CA 0.844 58.977 58.200 -0.111 0.000 0.940 211 S CB -0.422 62.716 63.200 -0.104 0.000 0.799 211 S HN 0.574 nan 8.310 nan 0.000 0.508 212 N N 0.649 119.179 118.700 -0.282 0.000 2.604 212 N HA 0.195 4.929 4.740 -0.010 0.000 0.284 212 N C -0.614 174.578 175.510 -0.529 0.000 1.716 212 N CA 0.032 52.677 53.050 -0.675 0.000 0.859 212 N CB 0.815 39.043 38.487 -0.431 0.000 1.403 212 N HN 0.074 nan 8.380 nan 0.000 0.501 213 T N -1.137 113.213 114.554 -0.340 0.000 2.676 213 T HA 0.619 4.962 4.350 -0.010 0.000 0.269 213 T C -1.723 172.583 174.700 -0.657 0.000 0.952 213 T CA -0.105 61.815 62.100 -0.301 0.000 1.040 213 T CB 0.589 69.450 68.868 -0.012 0.000 1.352 213 T HN 0.021 nan 8.240 nan 0.000 0.554 214 Y N -0.376 119.988 120.300 0.108 0.000 2.534 214 Y HA 0.674 5.219 4.550 -0.009 0.000 0.345 214 Y C 0.223 176.064 175.900 -0.098 0.000 1.031 214 Y CA -0.703 57.324 58.100 -0.121 0.000 1.022 214 Y CB 2.524 40.699 38.460 -0.477 0.000 1.292 214 Y HN 0.681 nan 8.280 nan 0.000 0.459 215 T N 0.260 114.783 114.554 -0.052 0.000 2.786 215 T HA 0.496 4.839 4.350 -0.010 0.000 0.316 215 T C -1.495 173.311 174.700 0.177 0.000 1.503 215 T CA -0.648 61.466 62.100 0.023 0.000 1.019 215 T CB 1.134 69.788 68.868 -0.357 0.000 1.415 215 T HN 0.501 nan 8.240 nan 0.000 0.496 216 S N 2.095 117.916 115.700 0.203 0.000 2.480 216 S HA 0.763 5.227 4.470 -0.010 0.000 0.286 216 S C -0.731 173.877 174.600 0.014 0.000 1.180 216 S CA -0.601 57.742 58.200 0.237 0.000 1.075 216 S CB 0.266 63.609 63.200 0.238 0.000 0.996 216 S HN 0.464 nan 8.310 nan 0.000 0.487 217 L N 3.040 124.223 121.223 -0.067 0.000 2.333 217 L HA 0.607 4.941 4.340 -0.010 0.000 0.263 217 L C -0.600 176.228 176.870 -0.070 0.000 1.014 217 L CA -1.079 53.628 54.840 -0.222 0.000 0.820 217 L CB 1.831 43.516 42.059 -0.623 0.000 1.352 217 L HN 0.486 nan 8.230 nan 0.000 0.421 218 N N 0.763 119.402 118.700 -0.100 0.000 2.314 218 N HA 0.796 5.530 4.740 -0.010 0.000 0.304 218 N C -0.476 174.882 175.510 -0.254 0.000 1.073 218 N CA -0.355 52.656 53.050 -0.064 0.000 0.822 218 N CB 2.453 40.871 38.487 -0.116 0.000 1.280 218 N HN 0.812 nan 8.380 nan 0.000 0.489 219 G N -0.993 107.744 108.800 -0.104 0.000 2.358 219 G HA2 0.071 4.024 3.960 -0.010 0.000 0.301 219 G HA3 0.071 4.024 3.960 -0.010 0.000 0.301 219 G C 0.411 175.445 174.900 0.224 0.000 1.539 219 G CA -0.287 44.722 45.100 -0.152 0.000 0.893 219 G HN 0.394 nan 8.290 nan 0.000 0.636 220 T N -1.725 112.989 114.554 0.266 0.000 3.007 220 T HA -0.003 4.341 4.350 -0.010 0.000 0.270 220 T C 2.272 177.057 174.700 0.141 0.000 1.107 220 T CA 2.045 64.274 62.100 0.216 0.000 1.118 220 T CB -0.046 68.920 68.868 0.163 0.000 0.889 220 T HN 0.418 nan 8.240 nan 0.000 0.506 221 S N 1.370 117.140 115.700 0.117 0.000 2.419 221 S HA 0.011 4.475 4.470 -0.010 0.000 0.233 221 S C 1.740 176.369 174.600 0.049 0.000 1.016 221 S CA 1.224 59.477 58.200 0.089 0.000 0.974 221 S CB -0.394 62.835 63.200 0.048 0.000 0.786 221 S HN 0.384 nan 8.310 nan 0.000 0.492 222 M N 0.761 120.416 119.600 0.091 0.000 2.388 222 M HA 0.245 4.719 4.480 -0.010 0.000 0.265 222 M C 2.114 178.565 176.300 0.251 0.000 1.088 222 M CA 0.697 56.089 55.300 0.154 0.000 1.134 222 M CB -0.691 32.026 32.600 0.195 0.000 1.384 222 M HN 0.289 nan 8.290 nan 0.000 0.447 223 A N -1.092 121.863 122.820 0.224 0.000 1.854 223 A HA -0.108 4.205 4.320 -0.010 0.000 0.214 223 A C 2.335 180.050 177.584 0.219 0.000 1.192 223 A CA 1.851 54.029 52.037 0.235 0.000 0.611 223 A CB -1.190 17.892 19.000 0.137 0.000 0.832 223 A HN 0.399 nan 8.150 nan 0.000 0.442 224 S N 0.153 115.935 115.700 0.137 0.000 2.378 224 S HA -0.143 4.321 4.470 -0.010 0.000 0.229 224 S C -0.073 174.579 174.600 0.086 0.000 1.052 224 S CA 2.030 60.287 58.200 0.095 0.000 1.084 224 S CB -0.921 62.322 63.200 0.073 0.000 0.950 224 S HN 0.499 nan 8.310 nan 0.000 0.440 225 P HA -0.096 nan 4.420 nan 0.000 0.219 225 P C 0.558 177.825 177.300 -0.056 0.000 1.146 225 P CA 1.451 64.537 63.100 -0.024 0.000 0.808 225 P CB -0.330 31.319 31.700 -0.087 0.000 0.779 226 H N -0.786 118.290 119.070 0.009 0.000 2.423 226 H HA -0.047 4.503 4.556 -0.011 0.000 0.297 226 H C 1.984 177.322 175.328 0.018 0.000 1.075 226 H CA 1.146 57.197 56.048 0.005 0.000 1.342 226 H CB -0.597 29.167 29.762 0.003 0.000 1.395 226 H HN -0.087 nan 8.280 nan 0.000 0.530 227 V N 0.270 120.275 119.914 0.152 0.000 2.407 227 V HA -0.170 3.944 4.120 -0.010 0.000 0.245 227 V C 2.519 178.654 176.094 0.068 0.000 1.041 227 V CA 1.444 63.801 62.300 0.095 0.000 1.040 227 V CB -0.827 31.042 31.823 0.076 0.000 0.671 227 V HN 0.548 nan 8.190 nan 0.000 0.455 228 A N 0.713 123.566 122.820 0.056 0.000 1.933 228 A HA -0.069 4.245 4.320 -0.010 0.000 0.218 228 A C 2.389 179.998 177.584 0.042 0.000 1.175 228 A CA 1.915 53.980 52.037 0.048 0.000 0.628 228 A CB -1.143 17.883 19.000 0.042 0.000 0.814 228 A HN 0.516 nan 8.150 nan 0.000 0.444 229 G N -0.528 108.288 108.800 0.027 0.000 2.402 229 G HA2 0.035 3.989 3.960 -0.010 0.000 0.216 229 G HA3 0.035 3.989 3.960 -0.010 0.000 0.216 229 G C 1.753 176.679 174.900 0.043 0.000 1.162 229 G CA 1.343 46.456 45.100 0.021 0.000 0.777 229 G HN 0.779 nan 8.290 nan 0.000 0.539 230 A N 1.276 124.131 122.820 0.058 0.000 1.908 230 A HA 0.184 4.498 4.320 -0.010 0.000 0.218 230 A C 2.815 180.433 177.584 0.058 0.000 1.181 230 A CA 2.381 54.456 52.037 0.063 0.000 0.627 230 A CB -0.811 18.232 19.000 0.072 0.000 0.818 230 A HN 0.808 nan 8.150 nan 0.000 0.445 231 A N -0.230 122.624 122.820 0.057 0.000 1.902 231 A HA 0.146 4.460 4.320 -0.010 0.000 0.217 231 A C 2.500 180.117 177.584 0.055 0.000 1.181 231 A CA 2.135 54.207 52.037 0.058 0.000 0.623 231 A CB -0.985 18.051 19.000 0.060 0.000 0.818 231 A HN 1.091 nan 8.150 nan 0.000 0.443 232 A N -0.357 122.494 122.820 0.052 0.000 1.930 232 A HA 0.012 4.326 4.320 -0.010 0.000 0.217 232 A C 2.160 179.773 177.584 0.048 0.000 1.175 232 A CA 1.375 53.443 52.037 0.051 0.000 0.627 232 A CB -0.541 18.490 19.000 0.052 0.000 0.815 232 A HN 0.473 nan 8.150 nan 0.000 0.443 233 L N -0.665 120.587 121.223 0.049 0.000 2.017 233 L HA -0.187 4.147 4.340 -0.010 0.000 0.208 233 L C 2.500 179.374 176.870 0.008 0.000 1.073 233 L CA 1.328 56.197 54.840 0.049 0.000 0.745 233 L CB -0.576 41.518 42.059 0.059 0.000 0.894 233 L HN 0.371 nan 8.230 nan 0.000 0.432 234 I N -0.167 120.417 120.570 0.022 0.000 2.127 234 I HA -0.346 3.818 4.170 -0.010 0.000 0.241 234 I C 2.434 178.566 176.117 0.025 0.000 1.075 234 I CA 1.529 62.849 61.300 0.033 0.000 1.334 234 I CB -0.259 37.790 38.000 0.081 0.000 1.040 234 I HN 0.209 nan 8.210 nan 0.000 0.405 235 L N 0.346 121.593 121.223 0.038 0.000 2.191 235 L HA -0.175 4.159 4.340 -0.010 0.000 0.212 235 L C 2.706 179.579 176.870 0.005 0.000 1.103 235 L CA 1.431 56.294 54.840 0.039 0.000 0.769 235 L CB -0.558 41.528 42.059 0.045 0.000 0.908 235 L HN 0.392 nan 8.230 nan 0.000 0.438 236 S N -0.651 115.046 115.700 -0.005 0.000 2.428 236 S HA -0.208 4.256 4.470 -0.010 0.000 0.230 236 S C 1.939 176.481 174.600 -0.097 0.000 1.014 236 S CA 0.957 59.167 58.200 0.018 0.000 0.957 236 S CB -0.106 63.152 63.200 0.097 0.000 0.784 236 S HN 0.411 nan 8.310 nan 0.000 0.499 237 K N -0.185 119.968 120.400 -0.411 0.000 2.128 237 K HA 0.090 4.403 4.320 -0.010 0.000 0.202 237 K C -0.553 175.577 176.600 -0.784 0.000 1.050 237 K CA 0.543 56.212 56.287 -1.031 0.000 0.966 237 K CB 0.148 31.778 32.500 -1.450 0.000 0.759 237 K HN 0.428 nan 8.250 nan 0.000 0.454 238 Y N 0.414 120.609 120.300 -0.175 0.000 2.787 238 Y HA 0.305 4.852 4.550 -0.006 0.000 0.352 238 Y C -2.213 173.655 175.900 -0.054 0.000 1.027 238 Y CA -2.787 55.254 58.100 -0.097 0.000 1.219 238 Y CB 1.534 39.941 38.460 -0.087 0.000 1.110 238 Y HN 0.117 nan 8.280 nan 0.000 0.614 239 P HA -0.140 nan 4.420 nan 0.000 0.219 239 P C 1.345 178.675 177.300 0.050 0.000 1.146 239 P CA 1.766 64.897 63.100 0.052 0.000 0.808 239 P CB 0.234 31.957 31.700 0.038 0.000 0.779 240 T N -4.966 109.623 114.554 0.057 0.000 3.069 240 T HA 0.205 4.549 4.350 -0.010 0.000 0.252 240 T C 0.642 175.351 174.700 0.016 0.000 1.053 240 T CA -0.236 61.881 62.100 0.029 0.000 0.964 240 T CB -0.694 68.188 68.868 0.024 0.000 1.005 240 T HN -0.086 nan 8.240 nan 0.000 0.532 241 L N 3.296 124.536 121.223 0.028 0.000 2.483 241 L HA 0.264 4.598 4.340 -0.010 0.000 0.276 241 L C 1.150 178.015 176.870 -0.008 0.000 1.213 241 L CA -0.502 54.338 54.840 -0.000 0.000 0.843 241 L CB 0.414 42.480 42.059 0.012 0.000 1.107 241 L HN 0.417 nan 8.230 nan 0.000 0.487 242 S N 1.534 117.218 115.700 -0.026 0.000 2.632 242 S HA 0.354 4.818 4.470 -0.010 0.000 0.267 242 S C 1.031 175.618 174.600 -0.022 0.000 1.276 242 S CA -0.247 57.929 58.200 -0.040 0.000 0.998 242 S CB 1.598 64.758 63.200 -0.066 0.000 0.953 242 S HN 0.690 nan 8.310 nan 0.000 0.547 243 A N 1.703 124.499 122.820 -0.040 0.000 1.917 243 A HA -0.101 4.213 4.320 -0.010 0.000 0.219 243 A C 2.470 180.116 177.584 0.103 0.000 1.182 243 A CA 2.307 54.366 52.037 0.036 0.000 0.633 243 A CB -1.729 17.277 19.000 0.010 0.000 0.819 243 A HN 1.394 nan 8.150 nan 0.000 0.448 244 S N -0.798 114.907 115.700 0.008 0.000 2.428 244 S HA -0.176 4.288 4.470 -0.010 0.000 0.230 244 S C 1.902 176.536 174.600 0.056 0.000 1.014 244 S CA 1.179 59.435 58.200 0.094 0.000 0.957 244 S CB -0.442 62.781 63.200 0.037 0.000 0.784 244 S HN 0.688 nan 8.310 nan 0.000 0.499 245 Q N 0.741 120.549 119.800 0.013 0.000 2.046 245 Q HA -0.017 4.317 4.340 -0.010 0.000 0.200 245 Q C 2.376 178.384 176.000 0.014 0.000 0.975 245 Q CA 1.635 57.436 55.803 -0.003 0.000 0.836 245 Q CB -0.492 28.224 28.738 -0.035 0.000 0.896 245 Q HN 0.494 nan 8.270 nan 0.000 0.428 246 V N 1.031 120.965 119.914 0.034 0.000 2.295 246 V HA -0.297 3.817 4.120 -0.010 0.000 0.246 246 V C 2.342 178.472 176.094 0.060 0.000 1.049 246 V CA 2.101 64.431 62.300 0.050 0.000 1.024 246 V CB -0.619 31.242 31.823 0.064 0.000 0.648 246 V HN 0.327 nan 8.190 nan 0.000 0.447 247 R N 0.483 121.033 120.500 0.084 0.000 2.073 247 R HA -0.230 4.104 4.340 -0.010 0.000 0.234 247 R C 2.209 178.543 176.300 0.056 0.000 1.134 247 R CA 2.267 58.415 56.100 0.080 0.000 0.952 247 R CB -0.391 29.984 30.300 0.124 0.000 0.850 247 R HN 0.600 nan 8.270 nan 0.000 0.433 248 N N 0.253 118.984 118.700 0.051 0.000 2.244 248 N HA -0.125 4.609 4.740 -0.010 0.000 0.183 248 N C 1.635 177.159 175.510 0.023 0.000 1.016 248 N CA 1.250 54.320 53.050 0.033 0.000 0.866 248 N CB 0.073 38.576 38.487 0.026 0.000 0.980 248 N HN 0.193 nan 8.380 nan 0.000 0.430 249 R N -0.296 120.216 120.500 0.020 0.000 2.096 249 R HA -0.011 4.323 4.340 -0.010 0.000 0.235 249 R C 2.019 178.337 176.300 0.029 0.000 1.127 249 R CA 1.057 57.168 56.100 0.018 0.000 0.968 249 R CB -0.275 30.036 30.300 0.018 0.000 0.861 249 R HN 0.297 nan 8.270 nan 0.000 0.440 250 L N 0.111 121.356 121.223 0.036 0.000 2.109 250 L HA -0.116 4.218 4.340 -0.010 0.000 0.207 250 L C 2.466 179.357 176.870 0.034 0.000 1.086 250 L CA 1.355 56.219 54.840 0.039 0.000 0.760 250 L CB -0.266 41.819 42.059 0.044 0.000 0.910 250 L HN 0.285 nan 8.230 nan 0.000 0.437 251 S N -1.621 114.097 115.700 0.030 0.000 2.439 251 S HA -0.105 4.359 4.470 -0.010 0.000 0.224 251 S C 2.079 176.694 174.600 0.025 0.000 1.029 251 S CA 0.605 58.822 58.200 0.027 0.000 0.946 251 S CB -0.270 62.945 63.200 0.024 0.000 0.797 251 S HN 0.447 nan 8.310 nan 0.000 0.504 252 S N 2.143 117.856 115.700 0.022 0.000 2.453 252 S HA -0.068 4.396 4.470 -0.010 0.000 0.231 252 S C 1.696 176.307 174.600 0.018 0.000 1.005 252 S CA 1.167 59.377 58.200 0.018 0.000 0.949 252 S CB -1.057 62.151 63.200 0.013 0.000 0.774 252 S HN 0.764 nan 8.310 nan 0.000 0.510 253 T N -1.177 113.390 114.554 0.021 0.000 3.092 253 T HA 0.663 5.007 4.350 -0.010 0.000 0.258 253 T C 0.520 175.234 174.700 0.023 0.000 1.031 253 T CA 0.063 62.175 62.100 0.022 0.000 0.925 253 T CB 0.073 68.956 68.868 0.025 0.000 1.036 253 T HN 0.526 nan 8.240 nan 0.000 0.544 254 A N 1.656 124.491 122.820 0.025 0.000 2.483 254 A HA 0.488 4.802 4.320 -0.010 0.000 0.238 254 A C 0.562 178.158 177.584 0.019 0.000 1.070 254 A CA -0.166 51.888 52.037 0.027 0.000 0.770 254 A CB -0.136 18.884 19.000 0.032 0.000 1.008 254 A HN 0.369 nan 8.150 nan 0.000 0.497 255 T N 3.363 117.926 114.554 0.016 0.000 2.737 255 T HA 0.089 4.432 4.350 -0.010 0.000 0.296 255 T C 0.590 175.284 174.700 -0.011 0.000 0.922 255 T CA -0.246 61.855 62.100 0.002 0.000 1.079 255 T CB -0.271 68.598 68.868 0.002 0.000 0.892 255 T HN 0.683 nan 8.240 nan 0.000 0.514 256 N N 3.661 122.349 118.700 -0.020 0.000 2.411 256 N HA 0.017 4.751 4.740 -0.010 0.000 0.261 256 N C 0.361 175.806 175.510 -0.108 0.000 1.248 256 N CA 0.273 53.299 53.050 -0.040 0.000 0.885 256 N CB 0.470 38.938 38.487 -0.031 0.000 1.062 256 N HN 0.598 nan 8.380 nan 0.000 0.471 257 L N 2.490 123.595 121.223 -0.198 0.000 2.817 257 L HA 0.368 4.702 4.340 -0.010 0.000 0.248 257 L C 1.075 177.531 176.870 -0.690 0.000 1.133 257 L CA -0.121 54.449 54.840 -0.449 0.000 0.935 257 L CB 0.391 42.108 42.059 -0.570 0.000 1.266 257 L HN 0.745 nan 8.230 nan 0.000 0.535 258 G N -0.701 107.872 108.800 -0.377 0.000 2.352 258 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.283 258 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.283 258 G C -1.753 173.198 174.900 0.085 0.000 1.308 258 G CA -0.822 44.150 45.100 -0.214 0.000 0.892 258 G HN -0.147 nan 8.290 nan 0.000 0.504 259 D N 0.506 121.049 120.400 0.238 0.000 2.520 259 D HA 0.228 4.861 4.640 -0.010 0.000 0.243 259 D C 2.018 178.545 176.300 0.378 0.000 1.160 259 D CA 0.846 55.035 54.000 0.315 0.000 0.877 259 D CB 1.148 42.216 40.800 0.446 0.000 1.150 259 D HN 0.691 nan 8.370 nan 0.000 0.494 260 S N 3.458 119.302 115.700 0.240 0.000 2.474 260 S HA -0.190 4.273 4.470 -0.010 0.000 0.235 260 S C 1.898 176.572 174.600 0.124 0.000 0.997 260 S CA 0.100 58.407 58.200 0.179 0.000 0.949 260 S CB -0.423 62.843 63.200 0.110 0.000 0.766 260 S HN 0.578 nan 8.310 nan 0.000 0.517 261 F N 1.343 121.273 119.950 -0.034 0.000 2.293 261 F HA 0.075 4.596 4.527 -0.010 0.000 0.300 261 F C 1.568 177.088 175.800 -0.467 0.000 1.086 261 F CA 0.876 58.719 58.000 -0.262 0.000 1.375 261 F CB -0.112 38.676 39.000 -0.353 0.000 1.045 261 F HN 0.161 nan 8.300 nan 0.000 0.516 262 Y N -2.928 117.434 120.300 0.103 0.000 2.479 262 Y HA 0.062 4.605 4.550 -0.011 0.000 0.283 262 Y C 0.903 176.594 175.900 -0.348 0.000 1.109 262 Y CA 0.812 58.834 58.100 -0.129 0.000 1.239 262 Y CB -0.194 38.203 38.460 -0.105 0.000 1.108 262 Y HN -0.027 nan 8.280 nan 0.000 0.548 263 Y N -0.703 119.657 120.300 0.100 0.000 2.626 263 Y HA 0.406 4.949 4.550 -0.011 0.000 0.248 263 Y C 1.487 177.393 175.900 0.009 0.000 1.147 263 Y CA -0.268 57.860 58.100 0.047 0.000 1.219 263 Y CB 0.566 39.067 38.460 0.068 0.000 1.279 263 Y HN 0.126 nan 8.280 nan 0.000 0.541 264 G N 1.179 110.043 108.800 0.107 0.000 2.614 264 G HA2 -0.367 3.586 3.960 -0.010 0.000 0.303 264 G HA3 -0.367 3.586 3.960 -0.010 0.000 0.303 264 G C 1.086 176.039 174.900 0.090 0.000 1.270 264 G CA 0.590 45.724 45.100 0.056 0.000 0.988 264 G HN 0.184 nan 8.290 nan 0.000 0.551 265 K N 2.500 122.937 120.400 0.062 0.000 2.487 265 K HA 0.370 4.684 4.320 -0.010 0.000 0.192 265 K C 1.379 178.014 176.600 0.059 0.000 1.027 265 K CA 1.490 57.809 56.287 0.054 0.000 1.054 265 K CB -0.359 32.163 32.500 0.037 0.000 0.824 265 K HN 2.063 nan 8.250 nan 0.000 0.510 266 G N 1.007 109.861 108.800 0.091 0.000 2.409 266 G HA2 -0.188 3.766 3.960 -0.010 0.000 0.421 266 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.421 266 G C -1.550 173.397 174.900 0.079 0.000 1.259 266 G CA -0.693 44.460 45.100 0.088 0.000 1.011 266 G HN 0.123 nan 8.290 nan 0.000 0.497 267 L N 1.512 122.772 121.223 0.062 0.000 2.319 267 L HA 0.652 4.986 4.340 -0.010 0.000 0.280 267 L C 1.270 178.163 176.870 0.039 0.000 1.099 267 L CA -0.526 54.345 54.840 0.052 0.000 0.828 267 L CB 0.274 42.359 42.059 0.044 0.000 1.150 267 L HN 0.811 nan 8.230 nan 0.000 0.442 268 I N 2.033 122.627 120.570 0.039 0.000 2.892 268 I HA 0.234 4.398 4.170 -0.010 0.000 0.287 268 I C 0.039 176.179 176.117 0.039 0.000 1.205 268 I CA 0.107 61.431 61.300 0.040 0.000 1.409 268 I CB 0.305 38.334 38.000 0.048 0.000 1.367 268 I HN 0.727 nan 8.210 nan 0.000 0.597 269 N N 4.605 123.329 118.700 0.040 0.000 2.609 269 N HA 0.241 4.975 4.740 -0.010 0.000 0.268 269 N C 0.154 175.691 175.510 0.046 0.000 1.106 269 N CA -0.608 52.466 53.050 0.040 0.000 0.823 269 N CB 1.687 40.194 38.487 0.034 0.000 1.263 269 N HN 0.590 nan 8.380 nan 0.000 0.533 270 V N 2.182 122.128 119.914 0.052 0.000 2.626 270 V HA -0.121 3.993 4.120 -0.010 0.000 0.252 270 V C 2.210 178.338 176.094 0.056 0.000 1.067 270 V CA 1.569 63.903 62.300 0.056 0.000 1.081 270 V CB -0.488 31.372 31.823 0.062 0.000 0.686 270 V HN 0.681 nan 8.190 nan 0.000 0.468 271 E N 0.838 121.070 120.200 0.053 0.000 2.077 271 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 271 E C 2.265 178.897 176.600 0.053 0.000 0.989 271 E CA 1.432 57.864 56.400 0.054 0.000 0.800 271 E CB -0.195 29.534 29.700 0.049 0.000 0.746 271 E HN 0.571 nan 8.360 nan 0.000 0.452 272 A N 1.141 123.989 122.820 0.046 0.000 1.898 272 A HA -0.049 4.265 4.320 -0.010 0.000 0.216 272 A C 2.380 179.993 177.584 0.048 0.000 1.181 272 A CA 1.669 53.732 52.037 0.043 0.000 0.620 272 A CB -0.703 18.317 19.000 0.034 0.000 0.819 272 A HN 0.404 nan 8.150 nan 0.000 0.442 273 A N -0.405 122.445 122.820 0.049 0.000 1.972 273 A HA 0.234 4.547 4.320 -0.010 0.000 0.219 273 A C 2.219 179.848 177.584 0.076 0.000 1.169 273 A CA 1.781 53.849 52.037 0.052 0.000 0.635 273 A CB -0.653 18.378 19.000 0.051 0.000 0.810 273 A HN 1.075 nan 8.150 nan 0.000 0.446 274 A N -0.956 121.917 122.820 0.087 0.000 2.251 274 A HA 0.207 4.521 4.320 -0.010 0.000 0.209 274 A C 1.169 178.861 177.584 0.180 0.000 1.187 274 A CA -0.218 51.893 52.037 0.123 0.000 0.823 274 A CB -0.192 18.832 19.000 0.041 0.000 0.846 274 A HN 0.645 nan 8.150 nan 0.000 0.486 275 Q N 0.000 119.879 119.800 0.131 0.000 2.315 275 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 275 Q CA 0.000 55.881 55.803 0.131 0.000 1.022 275 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481