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 2vvp_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 3 G C 0.000 174.907 174.900 0.011 0.000 0.946 3 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 4 M N 0.608 120.294 119.600 0.144 0.000 2.484 4 M HA 0.507 5.023 4.480 0.061 0.000 0.289 4 M C -0.168 176.172 176.300 0.066 0.000 1.206 4 M CA -0.834 54.539 55.300 0.122 0.000 0.892 4 M CB 2.650 35.343 32.600 0.155 0.000 1.712 4 M HN 0.526 nan 8.290 nan 0.000 0.462 5 R N 1.629 122.123 120.500 -0.010 0.000 2.389 5 R HA 0.495 4.872 4.340 0.061 0.000 0.295 5 R C -1.315 174.891 176.300 -0.156 0.000 1.075 5 R CA -0.223 55.800 56.100 -0.128 0.000 1.005 5 R CB 0.665 30.862 30.300 -0.171 0.000 0.987 5 R HN 0.383 nan 8.270 nan 0.000 0.452 6 V N 4.934 124.711 119.914 -0.227 0.000 2.482 6 V HA 0.225 4.382 4.120 0.061 0.000 0.295 6 V C -1.025 174.940 176.094 -0.214 0.000 1.026 6 V CA -0.901 61.325 62.300 -0.124 0.000 0.856 6 V CB 1.234 33.029 31.823 -0.048 0.000 1.001 6 V HN 0.609 nan 8.190 nan 0.000 0.424 7 Y N 5.276 125.614 120.300 0.063 0.000 2.336 7 Y HA 0.638 5.224 4.550 0.060 0.000 0.335 7 Y C -0.040 175.895 175.900 0.058 0.000 1.046 7 Y CA -0.397 57.739 58.100 0.060 0.000 1.198 7 Y CB 1.176 39.673 38.460 0.062 0.000 1.182 7 Y HN 0.454 nan 8.280 nan 0.000 0.502 8 L N 3.060 124.380 121.223 0.161 0.000 2.346 8 L HA 0.845 5.222 4.340 0.061 0.000 0.276 8 L C 0.287 177.225 176.870 0.112 0.000 1.006 8 L CA -0.357 54.546 54.840 0.104 0.000 0.817 8 L CB 2.084 44.169 42.059 0.042 0.000 1.272 8 L HN 0.759 nan 8.230 nan 0.000 0.421 9 G N 1.351 110.211 108.800 0.100 0.000 2.620 9 G HA2 0.874 4.871 3.960 0.061 0.000 0.301 9 G HA3 0.874 4.871 3.960 0.061 0.000 0.301 9 G C -1.823 173.110 174.900 0.056 0.000 1.347 9 G CA -0.407 44.763 45.100 0.117 0.000 0.971 9 G HN 0.813 nan 8.290 nan 0.000 0.488 10 A N 1.654 124.442 122.820 -0.053 0.000 2.577 10 A HA 0.678 5.034 4.320 0.061 0.000 0.297 10 A C -0.686 176.774 177.584 -0.206 0.000 1.060 10 A CA -0.586 51.414 52.037 -0.060 0.000 0.697 10 A CB 1.492 20.464 19.000 -0.047 0.000 1.281 10 A HN 0.950 nan 8.150 nan 0.000 0.402 11 D N 0.557 120.945 120.400 -0.020 0.000 2.440 11 D HA 0.125 4.802 4.640 0.061 0.000 0.269 11 D C 1.445 177.678 176.300 -0.112 0.000 1.249 11 D CA 0.368 54.351 54.000 -0.028 0.000 1.055 11 D CB -0.083 40.759 40.800 0.070 0.000 1.104 11 D HN 0.739 nan 8.370 nan 0.000 0.561 12 H N -1.386 117.669 119.070 -0.026 0.000 2.426 12 H HA -0.113 4.480 4.556 0.062 0.000 0.298 12 H C 1.467 176.899 175.328 0.173 0.000 1.107 12 H CA 1.654 57.650 56.048 -0.086 0.000 1.298 12 H CB -0.626 28.866 29.762 -0.450 0.000 1.377 12 H HN 0.445 nan 8.280 nan 0.000 0.519 13 A N 0.982 123.599 122.820 -0.339 0.000 2.067 13 A HA 0.128 4.485 4.320 0.061 0.000 0.217 13 A C 2.578 180.171 177.584 0.015 0.000 1.156 13 A CA 0.906 52.906 52.037 -0.061 0.000 0.683 13 A CB -0.557 18.340 19.000 -0.172 0.000 0.808 13 A HN 0.597 nan 8.150 nan 0.000 0.455 14 G N -2.741 106.057 108.800 -0.004 0.000 3.159 14 G HA2 0.158 4.155 3.960 0.061 0.000 0.232 14 G HA3 0.158 4.155 3.960 0.061 0.000 0.232 14 G C 1.054 175.986 174.900 0.053 0.000 1.116 14 G CA 0.560 45.670 45.100 0.017 0.000 0.767 14 G HN 0.459 nan 8.290 nan 0.000 0.547 15 Y N 1.716 122.024 120.300 0.012 0.000 2.114 15 Y HA -0.109 4.478 4.550 0.062 0.000 0.284 15 Y C 2.539 178.460 175.900 0.035 0.000 1.143 15 Y CA 1.980 60.094 58.100 0.023 0.000 1.135 15 Y CB 0.206 38.732 38.460 0.109 0.000 0.980 15 Y HN 0.159 nan 8.280 nan 0.000 0.499 16 E N 0.119 120.316 120.200 -0.005 0.000 2.077 16 E HA -0.193 4.194 4.350 0.061 0.000 0.193 16 E C 2.195 178.709 176.600 -0.143 0.000 0.989 16 E CA 1.226 57.551 56.400 -0.126 0.000 0.800 16 E CB -0.675 29.041 29.700 0.026 0.000 0.746 16 E HN 0.482 nan 8.360 nan 0.000 0.452 17 L N 1.782 122.960 121.223 -0.074 0.000 2.056 17 L HA -0.137 4.240 4.340 0.061 0.000 0.207 17 L C 2.337 179.150 176.870 -0.095 0.000 1.078 17 L CA 1.845 56.646 54.840 -0.064 0.000 0.749 17 L CB -0.471 41.573 42.059 -0.025 0.000 0.901 17 L HN -0.039 nan 8.230 nan 0.000 0.433 18 K N -1.166 119.160 120.400 -0.123 0.000 2.044 18 K HA -0.243 4.114 4.320 0.061 0.000 0.210 18 K C 2.039 178.541 176.600 -0.164 0.000 1.049 18 K CA 1.763 57.971 56.287 -0.131 0.000 0.927 18 K CB -0.043 32.374 32.500 -0.138 0.000 0.713 18 K HN 0.381 nan 8.250 nan 0.000 0.443 19 Q N 0.492 120.125 119.800 -0.278 0.000 2.084 19 Q HA -0.132 4.245 4.340 0.061 0.000 0.202 19 Q C 2.126 178.056 176.000 -0.116 0.000 0.978 19 Q CA 1.430 57.093 55.803 -0.233 0.000 0.844 19 Q CB -0.300 28.232 28.738 -0.344 0.000 0.898 19 Q HN 0.385 nan 8.270 nan 0.000 0.426 20 R N 0.130 120.570 120.500 -0.100 0.000 2.091 20 R HA -0.041 4.335 4.340 0.061 0.000 0.238 20 R C 2.426 178.722 176.300 -0.005 0.000 1.136 20 R CA 1.156 57.229 56.100 -0.046 0.000 0.959 20 R CB -0.388 29.882 30.300 -0.050 0.000 0.856 20 R HN 0.253 nan 8.270 nan 0.000 0.437 21 I N 0.563 121.123 120.570 -0.017 0.000 2.315 21 I HA -0.259 3.947 4.170 0.061 0.000 0.248 21 I C 2.272 178.423 176.117 0.057 0.000 1.117 21 I CA 1.182 62.500 61.300 0.031 0.000 1.404 21 I CB -0.214 37.787 38.000 0.001 0.000 1.071 21 I HN 0.132 nan 8.210 nan 0.000 0.419 22 I N 0.678 121.253 120.570 0.008 0.000 2.163 22 I HA -0.321 3.886 4.170 0.061 0.000 0.243 22 I C 2.639 178.768 176.117 0.020 0.000 1.085 22 I CA 1.556 62.858 61.300 0.003 0.000 1.347 22 I CB -0.292 37.693 38.000 -0.025 0.000 1.044 22 I HN 0.238 nan 8.210 nan 0.000 0.408 23 E N 0.443 120.657 120.200 0.023 0.000 2.072 23 E HA -0.293 4.094 4.350 0.061 0.000 0.191 23 E C 2.080 178.716 176.600 0.061 0.000 0.985 23 E CA 1.619 58.036 56.400 0.030 0.000 0.801 23 E CB -0.252 29.461 29.700 0.021 0.000 0.750 23 E HN 0.508 nan 8.360 nan 0.000 0.452 24 H N -0.157 118.911 119.070 -0.004 0.000 2.352 24 H HA -0.032 4.559 4.556 0.060 0.000 0.299 24 H C 1.915 177.265 175.328 0.037 0.000 1.097 24 H CA 2.072 58.126 56.048 0.010 0.000 1.311 24 H CB -0.262 29.502 29.762 0.003 0.000 1.377 24 H HN 0.201 nan 8.280 nan 0.000 0.504 25 L N 0.037 121.272 121.223 0.020 0.000 2.093 25 L HA -0.157 4.220 4.340 0.061 0.000 0.208 25 L C 2.519 179.404 176.870 0.024 0.000 1.085 25 L CA 1.429 56.281 54.840 0.019 0.000 0.755 25 L CB -0.310 41.775 42.059 0.044 0.000 0.904 25 L HN 0.289 nan 8.230 nan 0.000 0.435 26 K N -0.170 120.228 120.400 -0.002 0.000 2.026 26 K HA -0.225 4.132 4.320 0.061 0.000 0.208 26 K C 2.112 178.681 176.600 -0.052 0.000 1.048 26 K CA 1.474 57.749 56.287 -0.019 0.000 0.929 26 K CB -0.171 32.321 32.500 -0.013 0.000 0.713 26 K HN 0.374 nan 8.250 nan 0.000 0.439 27 Q N -0.120 119.638 119.800 -0.070 0.000 2.291 27 Q HA -0.091 4.286 4.340 0.061 0.000 0.205 27 Q C 1.437 177.361 176.000 -0.128 0.000 0.970 27 Q CA 1.618 57.370 55.803 -0.085 0.000 0.876 27 Q CB 0.090 28.789 28.738 -0.066 0.000 0.935 27 Q HN 0.427 nan 8.270 nan 0.000 0.455 28 T N -4.261 110.189 114.554 -0.173 0.000 3.145 28 T HA 0.389 4.776 4.350 0.061 0.000 0.255 28 T C 1.078 175.648 174.700 -0.216 0.000 1.039 28 T CA 0.242 62.242 62.100 -0.166 0.000 0.928 28 T CB 0.825 69.575 68.868 -0.195 0.000 1.029 28 T HN 0.350 nan 8.240 nan 0.000 0.554 29 G N 0.902 109.581 108.800 -0.202 0.000 2.141 29 G HA2 -0.196 3.800 3.960 0.061 0.000 0.231 29 G HA3 -0.196 3.800 3.960 0.061 0.000 0.231 29 G C -0.168 174.515 174.900 -0.362 0.000 0.984 29 G CA -0.104 44.833 45.100 -0.271 0.000 0.660 29 G HN 0.735 nan 8.290 nan 0.000 0.525 30 H N -0.311 118.715 119.070 -0.074 0.000 2.523 30 H HA 0.667 5.259 4.556 0.061 0.000 0.345 30 H C 0.202 175.490 175.328 -0.065 0.000 1.261 30 H CA -0.280 55.729 56.048 -0.066 0.000 1.343 30 H CB 1.148 30.873 29.762 -0.062 0.000 1.650 30 H HN 0.164 nan 8.280 nan 0.000 0.591 31 E N 2.613 122.852 120.200 0.065 0.000 2.376 31 E HA 0.207 4.593 4.350 0.061 0.000 0.236 31 E C -2.654 173.911 176.600 -0.058 0.000 0.962 31 E CA -2.254 54.138 56.400 -0.014 0.000 0.768 31 E CB 0.519 30.195 29.700 -0.039 0.000 1.236 31 E HN 0.381 nan 8.360 nan 0.000 0.431 32 P HA 0.148 nan 4.420 nan 0.000 0.275 32 P C -0.420 176.821 177.300 -0.098 0.000 1.227 32 P CA 0.060 63.119 63.100 -0.069 0.000 0.781 32 P CB 1.109 32.794 31.700 -0.025 0.000 0.906 33 I N 2.306 122.786 120.570 -0.150 0.000 2.410 33 I HA 0.213 4.420 4.170 0.061 0.000 0.286 33 I C 0.119 176.243 176.117 0.012 0.000 1.009 33 I CA -0.616 60.621 61.300 -0.106 0.000 1.111 33 I CB 1.740 39.584 38.000 -0.260 0.000 1.262 33 I HN 0.173 nan 8.210 nan 0.000 0.443 34 D N 5.439 125.866 120.400 0.045 0.000 2.339 34 D HA 0.185 4.862 4.640 0.061 0.000 0.241 34 D C 0.536 176.908 176.300 0.120 0.000 1.183 34 D CA -0.281 53.760 54.000 0.068 0.000 0.859 34 D CB 1.223 42.050 40.800 0.045 0.000 1.067 34 D HN 0.539 nan 8.370 nan 0.000 0.484 35 C N 3.196 122.590 119.300 0.157 0.000 2.562 35 C HA 0.511 5.008 4.460 0.061 0.000 0.266 35 C C 1.260 176.394 174.990 0.240 0.000 1.382 35 C CA 0.439 59.580 59.018 0.205 0.000 1.742 35 C CB -1.453 26.427 27.740 0.233 0.000 1.812 35 C HN 0.859 nan 8.230 nan 0.000 0.559 36 G N -0.048 108.826 108.800 0.123 0.000 2.555 36 G HA2 0.358 4.354 3.960 0.061 0.000 0.686 36 G HA3 0.358 4.354 3.960 0.061 0.000 0.686 36 G C -0.473 174.097 174.900 -0.550 0.000 1.275 36 G CA -0.526 44.555 45.100 -0.031 0.000 0.871 36 G HN 0.807 nan 8.290 nan 0.000 0.603 37 A N -0.305 121.878 122.820 -1.062 0.000 2.462 37 A HA 0.614 4.971 4.320 0.061 0.000 0.243 37 A C 1.578 179.134 177.584 -0.046 0.000 1.076 37 A CA 0.409 52.060 52.037 -0.643 0.000 0.773 37 A CB 0.238 18.887 19.000 -0.586 0.000 1.010 37 A HN 1.336 nan 8.150 nan 0.000 0.493 38 L N 1.156 122.399 121.223 0.032 0.000 2.558 38 L HA 0.142 4.519 4.340 0.061 0.000 0.225 38 L C 1.215 178.167 176.870 0.137 0.000 1.128 38 L CA 0.517 55.435 54.840 0.130 0.000 0.868 38 L CB -0.616 41.504 42.059 0.101 0.000 1.006 38 L HN 0.922 nan 8.230 nan 0.000 0.454 39 R N -2.309 118.133 120.500 -0.096 0.000 2.733 39 R HA 0.215 4.591 4.340 0.061 0.000 0.272 39 R C -1.431 174.377 176.300 -0.820 0.000 1.029 39 R CA -0.872 55.021 56.100 -0.345 0.000 0.888 39 R CB 0.859 31.091 30.300 -0.113 0.000 1.251 39 R HN -0.205 nan 8.270 nan 0.000 0.464 40 Y N 1.702 121.427 120.300 -0.957 0.000 2.436 40 Y HA 0.212 4.798 4.550 0.061 0.000 0.336 40 Y C -0.808 174.932 175.900 -0.266 0.000 1.049 40 Y CA 0.411 58.128 58.100 -0.639 0.000 1.294 40 Y CB 0.846 39.085 38.460 -0.368 0.000 1.179 40 Y HN 0.644 nan 8.280 nan 0.000 0.520 41 D N 5.205 125.230 120.400 -0.624 0.000 2.473 41 D HA 0.294 4.971 4.640 0.061 0.000 0.253 41 D C 0.412 176.310 176.300 -0.670 0.000 1.233 41 D CA -0.038 53.694 54.000 -0.448 0.000 0.908 41 D CB 1.448 42.131 40.800 -0.194 0.000 1.170 41 D HN 0.712 nan 8.370 nan 0.000 0.558 42 A N 3.491 125.853 122.820 -0.765 0.000 2.076 42 A HA -0.149 4.207 4.320 0.061 0.000 0.220 42 A C 1.231 178.283 177.584 -0.887 0.000 1.160 42 A CA 1.288 52.834 52.037 -0.818 0.000 0.653 42 A CB 0.034 18.868 19.000 -0.276 0.000 0.801 42 A HN 0.557 nan 8.150 nan 0.000 0.455 43 D N -0.105 120.011 120.400 -0.474 0.000 2.369 43 D HA 0.049 4.725 4.640 0.061 0.000 0.211 43 D C -0.163 176.076 176.300 -0.102 0.000 1.077 43 D CA 0.162 53.998 54.000 -0.272 0.000 0.842 43 D CB -0.059 40.655 40.800 -0.144 0.000 0.947 43 D HN 0.661 nan 8.370 nan 0.000 0.509 44 D N 0.553 120.944 120.400 -0.015 0.000 2.360 44 D HA 0.064 4.741 4.640 0.061 0.000 0.242 44 D C -0.150 176.314 176.300 0.273 0.000 1.184 44 D CA 0.006 54.103 54.000 0.161 0.000 0.930 44 D CB 0.861 41.804 40.800 0.238 0.000 1.161 44 D HN -0.286 nan 8.370 nan 0.000 0.447 45 D N 0.056 120.559 120.400 0.172 0.000 2.381 45 D HA 0.073 4.750 4.640 0.061 0.000 0.235 45 D C 0.603 176.920 176.300 0.027 0.000 1.068 45 D CA -0.491 53.532 54.000 0.038 0.000 0.832 45 D CB 0.795 41.528 40.800 -0.112 0.000 1.101 45 D HN 0.545 nan 8.370 nan 0.000 0.515 46 Y N 2.286 122.672 120.300 0.143 0.000 2.207 46 Y HA -0.041 4.546 4.550 0.062 0.000 0.287 46 Y C -1.126 174.829 175.900 0.093 0.000 1.156 46 Y CA 0.841 59.056 58.100 0.192 0.000 1.182 46 Y CB -1.995 36.526 38.460 0.103 0.000 0.979 46 Y HN 0.262 nan 8.280 nan 0.000 0.521 47 P HA -0.234 nan 4.420 nan 0.000 0.215 47 P C 1.814 179.045 177.300 -0.115 0.000 1.157 47 P CA 2.736 65.719 63.100 -0.196 0.000 0.874 47 P CB -0.235 31.265 31.700 -0.332 0.000 0.790 48 A N -1.320 121.339 122.820 -0.270 0.000 1.908 48 A HA -0.202 4.155 4.320 0.061 0.000 0.218 48 A C 2.027 179.472 177.584 -0.233 0.000 1.181 48 A CA 1.624 53.473 52.037 -0.314 0.000 0.627 48 A CB -1.865 16.835 19.000 -0.500 0.000 0.818 48 A HN 0.150 nan 8.150 nan 0.000 0.445 49 F N -0.540 119.434 119.950 0.039 0.000 2.186 49 F HA -0.193 4.371 4.527 0.061 0.000 0.299 49 F C 2.614 178.455 175.800 0.068 0.000 1.090 49 F CA 0.940 58.977 58.000 0.062 0.000 1.307 49 F CB -0.566 38.483 39.000 0.082 0.000 1.019 49 F HN 0.245 nan 8.300 nan 0.000 0.489 50 C N 0.170 119.619 119.300 0.248 0.000 2.486 50 C HA -0.039 4.457 4.460 0.061 0.000 0.279 50 C C 2.708 177.759 174.990 0.103 0.000 1.302 50 C CA 0.200 59.325 59.018 0.179 0.000 1.720 50 C CB -0.986 26.876 27.740 0.203 0.000 2.030 50 C HN 0.412 nan 8.230 nan 0.000 0.490 51 I N 1.864 122.473 120.570 0.065 0.000 2.226 51 I HA -0.223 3.983 4.170 0.061 0.000 0.245 51 I C 2.773 178.897 176.117 0.012 0.000 1.100 51 I CA 1.628 62.942 61.300 0.023 0.000 1.374 51 I CB -0.529 37.465 38.000 -0.009 0.000 1.057 51 I HN 0.288 nan 8.210 nan 0.000 0.413 52 A N 0.765 123.601 122.820 0.026 0.000 1.858 52 A HA -0.183 4.173 4.320 0.061 0.000 0.216 52 A C 2.565 180.156 177.584 0.012 0.000 1.190 52 A CA 1.971 54.023 52.037 0.024 0.000 0.617 52 A CB -0.976 18.066 19.000 0.071 0.000 0.827 52 A HN 0.421 nan 8.150 nan 0.000 0.443 53 A N -0.241 122.621 122.820 0.071 0.000 1.877 53 A HA 0.134 4.491 4.320 0.061 0.000 0.216 53 A C 2.521 180.101 177.584 -0.007 0.000 1.186 53 A CA 2.312 54.394 52.037 0.075 0.000 0.620 53 A CB -1.051 18.036 19.000 0.144 0.000 0.822 53 A HN 1.078 nan 8.150 nan 0.000 0.443 54 A N -1.213 121.612 122.820 0.009 0.000 1.873 54 A HA -0.051 4.306 4.320 0.061 0.000 0.215 54 A C 2.316 179.865 177.584 -0.058 0.000 1.186 54 A CA 2.232 54.266 52.037 -0.006 0.000 0.616 54 A CB -1.272 17.737 19.000 0.016 0.000 0.823 54 A HN 0.422 nan 8.150 nan 0.000 0.442 55 T N -0.155 114.359 114.554 -0.066 0.000 2.708 55 T HA -0.155 4.232 4.350 0.061 0.000 0.266 55 T C 2.079 176.683 174.700 -0.160 0.000 1.037 55 T CA 1.722 63.771 62.100 -0.085 0.000 1.146 55 T CB -0.245 68.585 68.868 -0.065 0.000 0.865 55 T HN 0.517 nan 8.240 nan 0.000 0.435 56 R N 0.439 120.777 120.500 -0.270 0.000 2.075 56 R HA -0.036 4.341 4.340 0.061 0.000 0.232 56 R C 2.788 178.670 176.300 -0.697 0.000 1.126 56 R CA 1.550 57.327 56.100 -0.538 0.000 0.963 56 R CB -0.640 29.205 30.300 -0.758 0.000 0.858 56 R HN 0.301 nan 8.270 nan 0.000 0.435 57 T N 0.662 114.902 114.554 -0.523 0.000 2.708 57 T HA -0.099 4.288 4.350 0.061 0.000 0.266 57 T C 1.975 176.631 174.700 -0.074 0.000 1.037 57 T CA 1.343 63.334 62.100 -0.183 0.000 1.146 57 T CB -0.155 68.734 68.868 0.035 0.000 0.865 57 T HN -0.009 nan 8.240 nan 0.000 0.435 58 V N 1.613 121.480 119.914 -0.078 0.000 2.490 58 V HA -0.103 4.053 4.120 0.061 0.000 0.250 58 V C 2.751 178.819 176.094 -0.043 0.000 1.061 58 V CA 1.546 63.820 62.300 -0.042 0.000 1.064 58 V CB -1.005 30.795 31.823 -0.037 0.000 0.670 58 V HN 0.526 nan 8.190 nan 0.000 0.461 59 A N -0.676 122.100 122.820 -0.073 0.000 2.168 59 A HA -0.073 4.284 4.320 0.061 0.000 0.215 59 A C 1.145 178.716 177.584 -0.022 0.000 1.152 59 A CA 0.999 53.004 52.037 -0.052 0.000 0.716 59 A CB -0.206 18.750 19.000 -0.073 0.000 0.794 59 A HN 0.508 nan 8.150 nan 0.000 0.465 60 D N 0.061 120.457 120.400 -0.006 0.000 2.464 60 D HA 0.399 5.075 4.640 0.061 0.000 0.243 60 D C -3.041 173.306 176.300 0.078 0.000 1.104 60 D CA -2.457 51.584 54.000 0.069 0.000 0.883 60 D CB 1.006 41.915 40.800 0.182 0.000 1.050 60 D HN -0.031 nan 8.370 nan 0.000 0.524 61 P HA 0.227 nan 4.420 nan 0.000 0.264 61 P C 0.900 178.232 177.300 0.054 0.000 1.193 61 P CA 0.394 63.520 63.100 0.044 0.000 0.763 61 P CB 0.923 32.644 31.700 0.035 0.000 0.810 62 G N 1.870 110.698 108.800 0.046 0.000 2.199 62 G HA2 -0.250 3.747 3.960 0.061 0.000 0.254 62 G HA3 -0.250 3.747 3.960 0.061 0.000 0.254 62 G C 0.432 175.362 174.900 0.051 0.000 0.982 62 G CA 0.347 45.474 45.100 0.043 0.000 0.632 62 G HN 0.808 nan 8.290 nan 0.000 0.529 63 S N -0.234 115.520 115.700 0.090 0.000 2.632 63 S HA 0.841 5.348 4.470 0.061 0.000 0.267 63 S C 0.210 174.877 174.600 0.113 0.000 1.276 63 S CA -0.461 57.817 58.200 0.129 0.000 0.998 63 S CB 2.004 65.387 63.200 0.304 0.000 0.953 63 S HN 0.735 nan 8.310 nan 0.000 0.547 64 L N 0.023 121.319 121.223 0.122 0.000 2.257 64 L HA 0.858 5.235 4.340 0.061 0.000 0.257 64 L C 0.438 177.480 176.870 0.286 0.000 1.033 64 L CA -0.965 53.970 54.840 0.159 0.000 0.835 64 L CB 2.256 44.310 42.059 -0.009 0.000 1.398 64 L HN 0.944 nan 8.230 nan 0.000 0.429 65 G N 0.315 109.326 108.800 0.351 0.000 2.660 65 G HA2 0.802 4.798 3.960 0.061 0.000 0.294 65 G HA3 0.802 4.798 3.960 0.061 0.000 0.294 65 G C -1.608 173.403 174.900 0.185 0.000 1.369 65 G CA -0.401 44.868 45.100 0.281 0.000 0.912 65 G HN 0.381 nan 8.290 nan 0.000 0.479 66 I N 0.632 121.261 120.570 0.100 0.000 2.571 66 I HA 0.416 4.623 4.170 0.061 0.000 0.289 66 I C -0.488 175.632 176.117 0.005 0.000 1.115 66 I CA -1.210 60.075 61.300 -0.024 0.000 1.045 66 I CB 2.393 40.374 38.000 -0.031 0.000 1.238 66 I HN 0.433 nan 8.210 nan 0.000 0.424 67 V N 4.849 124.748 119.914 -0.025 0.000 2.540 67 V HA 0.684 4.840 4.120 0.061 0.000 0.302 67 V C -1.049 175.033 176.094 -0.019 0.000 1.035 67 V CA -0.578 61.728 62.300 0.011 0.000 0.873 67 V CB 1.881 33.727 31.823 0.038 0.000 0.992 67 V HN 0.424 nan 8.190 nan 0.000 0.428 68 L N 4.613 125.831 121.223 -0.009 0.000 2.381 68 L HA 1.058 5.435 4.340 0.061 0.000 0.268 68 L C 0.553 177.400 176.870 -0.037 0.000 0.997 68 L CA 0.216 55.040 54.840 -0.027 0.000 0.818 68 L CB 1.241 43.285 42.059 -0.024 0.000 1.310 68 L HN 1.103 nan 8.230 nan 0.000 0.416 69 G N 0.131 108.891 108.800 -0.067 0.000 2.815 69 G HA2 0.486 4.483 3.960 0.061 0.000 0.305 69 G HA3 0.486 4.483 3.960 0.061 0.000 0.305 69 G C 0.489 175.335 174.900 -0.091 0.000 1.277 69 G CA 0.133 45.168 45.100 -0.108 0.000 0.795 69 G HN 0.679 nan 8.290 nan 0.000 0.528 70 G N -0.061 108.673 108.800 -0.110 0.000 2.459 70 G HA2 -0.018 3.978 3.960 0.061 0.000 0.217 70 G HA3 -0.018 3.978 3.960 0.061 0.000 0.217 70 G C 1.886 176.741 174.900 -0.075 0.000 1.183 70 G CA 2.840 47.897 45.100 -0.070 0.000 0.776 70 G HN 1.505 nan 8.290 nan 0.000 0.552 71 S N -1.817 113.823 115.700 -0.101 0.000 2.524 71 S HA 0.399 4.906 4.470 0.061 0.000 0.222 71 S C 1.932 176.484 174.600 -0.080 0.000 1.040 71 S CA 0.967 59.111 58.200 -0.094 0.000 0.915 71 S CB 0.456 63.594 63.200 -0.104 0.000 0.831 71 S HN 1.650 nan 8.310 nan 0.000 0.492 72 G N 2.012 110.746 108.800 -0.111 0.000 2.205 72 G HA2 -0.326 3.671 3.960 0.061 0.000 0.261 72 G HA3 -0.326 3.671 3.960 0.061 0.000 0.261 72 G C 0.932 175.763 174.900 -0.115 0.000 0.980 72 G CA 0.495 45.536 45.100 -0.097 0.000 0.632 72 G HN 0.462 nan 8.290 nan 0.000 0.533 73 N N 0.831 119.451 118.700 -0.133 0.000 2.173 73 N HA -0.016 4.761 4.740 0.061 0.000 0.184 73 N C 2.430 177.862 175.510 -0.130 0.000 1.025 73 N CA 1.775 54.763 53.050 -0.105 0.000 0.852 73 N CB -0.833 37.603 38.487 -0.085 0.000 0.998 73 N HN 0.492 nan 8.380 nan 0.000 0.427 74 G N 1.025 109.674 108.800 -0.252 0.000 2.442 74 G HA2 -0.230 3.767 3.960 0.061 0.000 0.219 74 G HA3 -0.230 3.767 3.960 0.061 0.000 0.219 74 G C 1.479 176.237 174.900 -0.236 0.000 1.141 74 G CA 0.841 45.755 45.100 -0.311 0.000 0.763 74 G HN 0.302 nan 8.290 nan 0.000 0.554 75 E N 0.658 120.654 120.200 -0.340 0.000 2.051 75 E HA -0.123 4.263 4.350 0.061 0.000 0.192 75 E C 2.626 179.231 176.600 0.009 0.000 0.991 75 E CA 1.643 57.988 56.400 -0.092 0.000 0.799 75 E CB -0.353 29.282 29.700 -0.108 0.000 0.748 75 E HN 0.699 nan 8.360 nan 0.000 0.449 76 Q N 0.588 120.372 119.800 -0.026 0.000 2.167 76 Q HA -0.072 4.305 4.340 0.061 0.000 0.202 76 Q C 1.951 177.965 176.000 0.024 0.000 0.970 76 Q CA 1.357 57.160 55.803 -0.001 0.000 0.855 76 Q CB -0.579 28.151 28.738 -0.013 0.000 0.911 76 Q HN 0.309 nan 8.270 nan 0.000 0.438 77 I N 1.170 121.757 120.570 0.029 0.000 2.179 77 I HA -0.294 3.913 4.170 0.061 0.000 0.242 77 I C 2.473 178.636 176.117 0.076 0.000 1.088 77 I CA 1.255 62.586 61.300 0.051 0.000 1.357 77 I CB -0.575 37.458 38.000 0.056 0.000 1.051 77 I HN 0.420 nan 8.210 nan 0.000 0.409 78 A N 0.657 123.549 122.820 0.120 0.000 1.877 78 A HA -0.185 4.172 4.320 0.061 0.000 0.216 78 A C 2.555 180.186 177.584 0.079 0.000 1.186 78 A CA 1.919 54.030 52.037 0.123 0.000 0.620 78 A CB -1.012 18.110 19.000 0.204 0.000 0.822 78 A HN 0.431 nan 8.150 nan 0.000 0.443 79 A N 0.231 123.096 122.820 0.074 0.000 1.917 79 A HA -0.233 4.124 4.320 0.061 0.000 0.219 79 A C 1.874 179.481 177.584 0.040 0.000 1.182 79 A CA 1.853 53.920 52.037 0.051 0.000 0.633 79 A CB -0.694 18.332 19.000 0.043 0.000 0.819 79 A HN 0.558 nan 8.150 nan 0.000 0.448 80 N N -0.293 118.432 118.700 0.042 0.000 2.453 80 N HA -0.075 4.702 4.740 0.061 0.000 0.183 80 N C 1.159 176.698 175.510 0.047 0.000 1.041 80 N CA 0.722 53.797 53.050 0.041 0.000 0.900 80 N CB -0.087 38.423 38.487 0.039 0.000 0.961 80 N HN 0.345 nan 8.380 nan 0.000 0.443 81 K N 0.536 120.964 120.400 0.047 0.000 2.365 81 K HA 0.083 4.440 4.320 0.061 0.000 0.199 81 K C 0.341 176.963 176.600 0.037 0.000 1.045 81 K CA 0.020 56.334 56.287 0.046 0.000 0.962 81 K CB -0.204 32.320 32.500 0.040 0.000 0.759 81 K HN -0.018 nan 8.250 nan 0.000 0.469 82 V N 4.281 124.211 119.914 0.028 0.000 2.521 82 V HA 0.035 4.192 4.120 0.061 0.000 0.286 82 V C -2.209 173.894 176.094 0.015 0.000 1.034 82 V CA -1.414 60.894 62.300 0.014 0.000 1.045 82 V CB 0.407 32.233 31.823 0.004 0.000 0.974 82 V HN 0.040 nan 8.190 nan 0.000 0.480 83 P HA 0.171 nan 4.420 nan 0.000 0.262 83 P C 0.974 178.273 177.300 -0.001 0.000 1.182 83 P CA 1.449 64.551 63.100 0.004 0.000 0.761 83 P CB 0.493 32.186 31.700 -0.012 0.000 0.795 84 G N 2.085 110.888 108.800 0.005 0.000 2.205 84 G HA2 -0.216 3.781 3.960 0.061 0.000 0.261 84 G HA3 -0.216 3.781 3.960 0.061 0.000 0.261 84 G C 0.435 175.331 174.900 -0.006 0.000 0.980 84 G CA 0.030 45.128 45.100 -0.003 0.000 0.632 84 G HN 0.858 nan 8.290 nan 0.000 0.533 85 A N 0.136 122.958 122.820 0.004 0.000 2.354 85 A HA 0.780 5.136 4.320 0.061 0.000 0.269 85 A C 0.577 178.167 177.584 0.010 0.000 1.109 85 A CA 0.020 52.060 52.037 0.006 0.000 0.800 85 A CB 0.401 19.408 19.000 0.013 0.000 1.045 85 A HN 0.487 nan 8.150 nan 0.000 0.489 86 R N 1.244 121.747 120.500 0.005 0.000 2.422 86 R HA 0.386 4.763 4.340 0.061 0.000 0.307 86 R C -1.560 174.752 176.300 0.019 0.000 1.004 86 R CA -0.221 55.883 56.100 0.005 0.000 0.882 86 R CB 1.502 31.789 30.300 -0.023 0.000 1.164 86 R HN 0.648 nan 8.270 nan 0.000 0.489 87 C N 3.556 122.867 119.300 0.018 0.000 2.293 87 C HA 0.699 5.196 4.460 0.061 0.000 0.323 87 C C 0.622 175.611 174.990 -0.001 0.000 1.240 87 C CA -0.303 58.719 59.018 0.007 0.000 1.497 87 C CB -0.194 27.549 27.740 0.005 0.000 2.171 87 C HN 0.920 nan 8.230 nan 0.000 0.465 88 A N 5.824 128.637 122.820 -0.013 0.000 2.304 88 A HA 0.597 4.954 4.320 0.061 0.000 0.271 88 A C -0.367 177.202 177.584 -0.026 0.000 1.091 88 A CA -0.406 51.627 52.037 -0.007 0.000 0.812 88 A CB 0.416 19.415 19.000 -0.000 0.000 1.056 88 A HN 0.911 nan 8.150 nan 0.000 0.489 89 L N 1.979 123.217 121.223 0.025 0.000 2.255 89 L HA 0.573 4.950 4.340 0.061 0.000 0.289 89 L C 0.178 177.113 176.870 0.108 0.000 1.046 89 L CA -0.009 54.865 54.840 0.057 0.000 0.816 89 L CB 0.328 42.442 42.059 0.093 0.000 1.197 89 L HN 0.763 nan 8.230 nan 0.000 0.427 90 A N 7.236 130.068 122.820 0.020 0.000 2.252 90 A HA 0.458 4.815 4.320 0.061 0.000 0.309 90 A C 0.245 177.875 177.584 0.077 0.000 1.285 90 A CA -0.680 51.333 52.037 -0.039 0.000 0.900 90 A CB 0.135 19.037 19.000 -0.162 0.000 1.157 90 A HN 0.898 nan 8.150 nan 0.000 0.536 91 W N 2.338 123.624 121.300 -0.023 0.000 2.714 91 W HA 0.390 5.095 4.660 0.075 0.000 0.353 91 W C -0.226 176.297 176.519 0.006 0.000 0.999 91 W CA 0.335 57.723 57.345 0.072 0.000 1.629 91 W CB -0.992 28.544 29.460 0.126 0.000 1.106 91 W HN 0.890 nan 8.180 nan 0.000 0.545 92 S N -1.276 114.165 115.700 -0.432 0.000 2.587 92 S HA 0.348 4.855 4.470 0.061 0.000 0.269 92 S C 0.151 174.542 174.600 -0.348 0.000 1.154 92 S CA -0.394 57.544 58.200 -0.435 0.000 0.824 92 S CB 2.320 65.075 63.200 -0.741 0.000 1.118 92 S HN -0.202 nan 8.310 nan 0.000 0.462 93 V N 1.624 121.393 119.914 -0.242 0.000 2.332 93 V HA -0.208 3.949 4.120 0.061 0.000 0.248 93 V C 2.912 178.895 176.094 -0.185 0.000 1.055 93 V CA 2.550 64.749 62.300 -0.170 0.000 1.038 93 V CB -0.979 30.775 31.823 -0.115 0.000 0.651 93 V HN 0.985 nan 8.190 nan 0.000 0.450 94 Q N 0.227 119.881 119.800 -0.243 0.000 2.050 94 Q HA -0.239 4.138 4.340 0.061 0.000 0.202 94 Q C 2.312 178.156 176.000 -0.260 0.000 0.980 94 Q CA 2.573 58.238 55.803 -0.231 0.000 0.840 94 Q CB -0.206 28.382 28.738 -0.251 0.000 0.898 94 Q HN 0.819 nan 8.270 nan 0.000 0.424 95 T N -2.080 112.238 114.554 -0.393 0.000 2.904 95 T HA 0.099 4.486 4.350 0.061 0.000 0.267 95 T C 1.885 176.471 174.700 -0.189 0.000 1.059 95 T CA 0.826 62.721 62.100 -0.341 0.000 1.137 95 T CB -0.348 68.184 68.868 -0.560 0.000 0.879 95 T HN 0.349 nan 8.240 nan 0.000 0.467 96 A N 2.072 124.792 122.820 -0.167 0.000 1.877 96 A HA 0.287 4.644 4.320 0.061 0.000 0.216 96 A C 2.827 180.442 177.584 0.051 0.000 1.186 96 A CA 1.946 53.965 52.037 -0.029 0.000 0.620 96 A CB -1.447 17.544 19.000 -0.015 0.000 0.822 96 A HN 0.725 nan 8.150 nan 0.000 0.443 97 A N -0.369 122.439 122.820 -0.019 0.000 1.877 97 A HA -0.028 4.328 4.320 0.061 0.000 0.216 97 A C 2.177 179.754 177.584 -0.011 0.000 1.186 97 A CA 1.501 53.535 52.037 -0.005 0.000 0.620 97 A CB -0.640 18.338 19.000 -0.037 0.000 0.822 97 A HN 0.463 nan 8.150 nan 0.000 0.443 98 L N -0.717 120.454 121.223 -0.087 0.000 2.131 98 L HA -0.186 4.190 4.340 0.061 0.000 0.210 98 L C 3.079 179.921 176.870 -0.047 0.000 1.092 98 L CA 0.846 55.589 54.840 -0.162 0.000 0.759 98 L CB -0.534 41.343 42.059 -0.302 0.000 0.903 98 L HN 0.453 nan 8.230 nan 0.000 0.435 99 A N 0.018 122.840 122.820 0.003 0.000 1.917 99 A HA -0.220 4.137 4.320 0.061 0.000 0.219 99 A C 2.400 180.055 177.584 0.118 0.000 1.182 99 A CA 1.556 53.634 52.037 0.068 0.000 0.633 99 A CB -0.362 18.697 19.000 0.097 0.000 0.819 99 A HN 0.270 nan 8.150 nan 0.000 0.448 100 R N -0.676 119.909 120.500 0.141 0.000 2.055 100 R HA -0.051 4.326 4.340 0.061 0.000 0.226 100 R C 2.188 178.644 176.300 0.261 0.000 1.135 100 R CA 1.368 57.556 56.100 0.147 0.000 0.959 100 R CB -0.946 29.400 30.300 0.077 0.000 0.854 100 R HN 0.824 nan 8.270 nan 0.000 0.431 101 E N 0.118 120.445 120.200 0.212 0.000 2.051 101 E HA -0.182 4.205 4.350 0.061 0.000 0.192 101 E C 1.736 178.525 176.600 0.315 0.000 0.991 101 E CA 1.206 57.763 56.400 0.262 0.000 0.799 101 E CB 0.083 29.900 29.700 0.195 0.000 0.748 101 E HN 0.528 nan 8.360 nan 0.000 0.449 102 H N -1.208 117.823 119.070 -0.065 0.000 2.418 102 H HA 0.117 4.684 4.556 0.017 0.000 0.300 102 H C 1.207 176.482 175.328 -0.088 0.000 1.041 102 H CA 0.924 56.711 56.048 -0.436 0.000 1.364 102 H CB 0.310 29.856 29.762 -0.360 0.000 1.439 102 H HN 0.206 nan 8.280 nan 0.000 0.540 103 N N 0.595 119.363 118.700 0.113 0.000 2.254 103 N HA -0.069 4.707 4.740 0.061 0.000 0.190 103 N C 0.120 175.525 175.510 -0.176 0.000 1.107 103 N CA -0.090 52.965 53.050 0.009 0.000 0.869 103 N CB 0.412 38.915 38.487 0.026 0.000 0.983 103 N HN 0.116 nan 8.380 nan 0.000 0.487 104 N N 1.155 119.701 118.700 -0.256 0.000 2.716 104 N HA -0.219 4.557 4.740 0.061 0.000 0.250 104 N C -0.795 174.565 175.510 -0.251 0.000 1.033 104 N CA 0.518 53.250 53.050 -0.531 0.000 0.727 104 N CB -1.164 36.429 38.487 -1.491 0.000 0.950 104 N HN 0.390 nan 8.380 nan 0.000 0.541 105 A N 0.396 123.186 122.820 -0.051 0.000 2.492 105 A HA 0.181 4.538 4.320 0.061 0.000 0.254 105 A C 1.215 178.869 177.584 0.115 0.000 1.091 105 A CA 0.150 52.212 52.037 0.042 0.000 0.768 105 A CB 0.302 19.369 19.000 0.112 0.000 1.028 105 A HN 0.518 nan 8.150 nan 0.000 0.498 106 Q N 1.417 121.265 119.800 0.080 0.000 2.389 106 Q HA 0.258 4.635 4.340 0.061 0.000 0.204 106 Q C -0.479 175.704 176.000 0.305 0.000 0.944 106 Q CA 0.838 56.718 55.803 0.129 0.000 0.908 106 Q CB -0.137 28.636 28.738 0.058 0.000 1.002 106 Q HN 0.688 nan 8.270 nan 0.000 0.493 107 L N 0.231 121.597 121.223 0.237 0.000 2.371 107 L HA 0.563 4.940 4.340 0.061 0.000 0.262 107 L C -0.758 176.034 176.870 -0.131 0.000 1.006 107 L CA -1.081 53.834 54.840 0.125 0.000 0.818 107 L CB 2.065 44.156 42.059 0.053 0.000 1.354 107 L HN 0.044 nan 8.230 nan 0.000 0.415 108 I N -1.544 118.732 120.570 -0.490 0.000 2.689 108 I HA 0.912 5.119 4.170 0.061 0.000 0.299 108 I C 0.143 176.099 176.117 -0.269 0.000 1.059 108 I CA -0.721 60.298 61.300 -0.469 0.000 1.055 108 I CB 2.032 39.559 38.000 -0.789 0.000 1.243 108 I HN 0.533 nan 8.210 nan 0.000 0.425 109 G N 5.250 113.958 108.800 -0.153 0.000 2.377 109 G HA2 0.719 4.716 3.960 0.061 0.000 0.299 109 G HA3 0.719 4.716 3.960 0.061 0.000 0.299 109 G C -0.780 174.075 174.900 -0.076 0.000 1.150 109 G CA -0.667 44.377 45.100 -0.094 0.000 0.847 109 G HN 0.620 nan 8.290 nan 0.000 0.501 110 I N 0.813 121.354 120.570 -0.048 0.000 2.533 110 I HA 0.376 4.583 4.170 0.061 0.000 0.290 110 I C 0.519 176.661 176.117 0.041 0.000 1.056 110 I CA -1.019 60.290 61.300 0.014 0.000 1.057 110 I CB 2.563 40.551 38.000 -0.020 0.000 1.240 110 I HN 0.579 nan 8.210 nan 0.000 0.423 111 G N 3.299 112.162 108.800 0.105 0.000 2.448 111 G HA2 0.353 4.350 3.960 0.061 0.000 0.309 111 G HA3 0.353 4.350 3.960 0.061 0.000 0.309 111 G C 0.961 175.894 174.900 0.056 0.000 1.027 111 G CA -0.135 44.982 45.100 0.029 0.000 1.104 111 G HN 0.938 nan 8.290 nan 0.000 0.428 112 G N 2.414 111.230 108.800 0.027 0.000 2.475 112 G HA2 -0.236 3.761 3.960 0.061 0.000 0.220 112 G HA3 -0.236 3.761 3.960 0.061 0.000 0.220 112 G C 1.654 176.559 174.900 0.008 0.000 1.125 112 G CA 0.275 45.394 45.100 0.032 0.000 0.755 112 G HN 0.614 nan 8.290 nan 0.000 0.565 113 R N -0.599 119.885 120.500 -0.027 0.000 2.313 113 R HA 0.216 4.593 4.340 0.061 0.000 0.199 113 R C 1.580 177.817 176.300 -0.104 0.000 0.958 113 R CA 0.258 56.331 56.100 -0.044 0.000 1.047 113 R CB 0.050 30.328 30.300 -0.036 0.000 0.955 113 R HN 0.296 nan 8.270 nan 0.000 0.481 114 M N -0.565 118.913 119.600 -0.204 0.000 2.337 114 M HA 0.170 4.686 4.480 0.061 0.000 0.256 114 M C -0.191 175.749 176.300 -0.601 0.000 1.075 114 M CA 0.652 55.692 55.300 -0.434 0.000 1.024 114 M CB 0.313 32.537 32.600 -0.628 0.000 1.429 114 M HN 0.004 nan 8.290 nan 0.000 0.497 115 H N -0.450 118.625 119.070 0.008 0.000 2.961 115 H HA 0.344 4.937 4.556 0.062 0.000 0.371 115 H C -0.097 175.229 175.328 -0.004 0.000 1.190 115 H CA -0.687 55.366 56.048 0.009 0.000 1.138 115 H CB 1.182 30.949 29.762 0.008 0.000 1.816 115 H HN 0.032 nan 8.280 nan 0.000 0.551 116 T N -1.668 112.962 114.554 0.126 0.000 2.802 116 T HA 0.119 4.506 4.350 0.061 0.000 0.305 116 T C 1.628 176.353 174.700 0.042 0.000 1.053 116 T CA -0.527 61.608 62.100 0.059 0.000 1.058 116 T CB 0.569 69.458 68.868 0.035 0.000 0.988 116 T HN 0.263 nan 8.240 nan 0.000 0.539 117 V N 2.182 122.100 119.914 0.007 0.000 2.287 117 V HA -0.176 3.981 4.120 0.061 0.000 0.248 117 V C 3.123 179.182 176.094 -0.059 0.000 1.053 117 V CA 2.377 64.661 62.300 -0.026 0.000 1.027 117 V CB -1.753 30.050 31.823 -0.034 0.000 0.646 117 V HN 1.101 nan 8.190 nan 0.000 0.447 118 A N -0.351 122.441 122.820 -0.047 0.000 1.892 118 A HA -0.303 4.054 4.320 0.061 0.000 0.218 118 A C 2.173 179.713 177.584 -0.074 0.000 1.188 118 A CA 2.223 54.222 52.037 -0.064 0.000 0.631 118 A CB -0.567 18.412 19.000 -0.035 0.000 0.822 118 A HN 0.644 nan 8.150 nan 0.000 0.447 119 E N -0.449 119.725 120.200 -0.043 0.000 2.051 119 E HA -0.123 4.263 4.350 0.061 0.000 0.192 119 E C 2.357 178.868 176.600 -0.149 0.000 0.991 119 E CA 1.040 57.401 56.400 -0.064 0.000 0.799 119 E CB -0.315 29.394 29.700 0.014 0.000 0.748 119 E HN 0.631 nan 8.360 nan 0.000 0.449 120 A N 1.154 123.898 122.820 -0.127 0.000 1.902 120 A HA -0.167 4.190 4.320 0.061 0.000 0.217 120 A C 2.198 179.684 177.584 -0.164 0.000 1.181 120 A CA 1.119 53.058 52.037 -0.164 0.000 0.623 120 A CB -0.669 18.287 19.000 -0.074 0.000 0.818 120 A HN 0.140 nan 8.150 nan 0.000 0.443 121 L N -0.887 120.221 121.223 -0.191 0.000 2.131 121 L HA -0.181 4.196 4.340 0.061 0.000 0.210 121 L C 3.047 179.804 176.870 -0.189 0.000 1.092 121 L CA 0.951 55.609 54.840 -0.303 0.000 0.759 121 L CB -0.602 41.123 42.059 -0.557 0.000 0.903 121 L HN 0.454 nan 8.230 nan 0.000 0.435 122 A N 0.415 123.153 122.820 -0.137 0.000 1.930 122 A HA -0.151 4.206 4.320 0.061 0.000 0.217 122 A C 2.216 179.756 177.584 -0.073 0.000 1.175 122 A CA 1.289 53.278 52.037 -0.080 0.000 0.627 122 A CB -0.530 18.424 19.000 -0.076 0.000 0.815 122 A HN 0.317 nan 8.150 nan 0.000 0.443 123 I N -0.471 120.027 120.570 -0.120 0.000 2.127 123 I HA -0.239 3.967 4.170 0.061 0.000 0.241 123 I C 2.381 178.479 176.117 -0.032 0.000 1.075 123 I CA 1.313 62.541 61.300 -0.121 0.000 1.334 123 I CB -0.380 37.489 38.000 -0.218 0.000 1.040 123 I HN 0.157 nan 8.210 nan 0.000 0.405 124 V N 0.832 120.732 119.914 -0.023 0.000 2.287 124 V HA -0.328 3.829 4.120 0.061 0.000 0.248 124 V C 2.107 178.273 176.094 0.120 0.000 1.053 124 V CA 2.108 64.451 62.300 0.073 0.000 1.027 124 V CB -0.726 31.131 31.823 0.057 0.000 0.646 124 V HN 0.420 nan 8.190 nan 0.000 0.447 125 D N 0.404 120.861 120.400 0.095 0.000 2.104 125 D HA -0.154 4.523 4.640 0.061 0.000 0.194 125 D C 2.241 178.580 176.300 0.064 0.000 0.994 125 D CA 1.771 55.834 54.000 0.106 0.000 0.830 125 D CB -0.431 40.440 40.800 0.117 0.000 0.959 125 D HN 0.452 nan 8.370 nan 0.000 0.452 126 A N 0.436 123.286 122.820 0.050 0.000 1.902 126 A HA -0.185 4.171 4.320 0.061 0.000 0.217 126 A C 2.115 179.744 177.584 0.075 0.000 1.181 126 A CA 1.104 53.163 52.037 0.038 0.000 0.623 126 A CB -0.970 18.033 19.000 0.004 0.000 0.818 126 A HN 0.241 nan 8.150 nan 0.000 0.443 127 F N 1.254 121.174 119.950 -0.049 0.000 2.102 127 F HA -0.173 4.387 4.527 0.055 0.000 0.298 127 F C 2.229 178.007 175.800 -0.037 0.000 1.105 127 F CA 2.177 60.150 58.000 -0.045 0.000 1.239 127 F CB -0.376 38.592 39.000 -0.055 0.000 0.991 127 F HN 0.128 nan 8.300 nan 0.000 0.474 128 V N -2.022 117.789 119.914 -0.173 0.000 3.306 128 V HA -0.002 4.155 4.120 0.061 0.000 0.264 128 V C 1.750 177.757 176.094 -0.146 0.000 1.149 128 V CA 1.702 63.818 62.300 -0.307 0.000 1.143 128 V CB -1.415 30.190 31.823 -0.363 0.000 0.767 128 V HN 0.543 nan 8.190 nan 0.000 0.476 129 T N -3.538 110.976 114.554 -0.066 0.000 2.990 129 T HA 0.140 4.527 4.350 0.061 0.000 0.250 129 T C 0.867 175.556 174.700 -0.019 0.000 1.041 129 T CA 0.526 62.619 62.100 -0.012 0.000 1.010 129 T CB -0.321 68.559 68.868 0.022 0.000 1.003 129 T HN 0.426 nan 8.240 nan 0.000 0.499 130 T N 5.138 119.673 114.554 -0.032 0.000 2.779 130 T HA 0.432 4.819 4.350 0.061 0.000 0.296 130 T C -2.600 172.105 174.700 0.008 0.000 0.938 130 T CA -0.884 61.213 62.100 -0.004 0.000 1.119 130 T CB 1.024 69.898 68.868 0.011 0.000 0.891 130 T HN 0.239 nan 8.240 nan 0.000 0.526 131 P HA 0.072 nan 4.420 nan 0.000 0.275 131 P C -0.160 177.228 177.300 0.146 0.000 1.228 131 P CA -0.847 62.291 63.100 0.065 0.000 0.786 131 P CB 0.548 32.266 31.700 0.029 0.000 0.927 132 W N 3.403 124.694 121.300 -0.016 0.000 2.264 132 W HA -0.022 4.672 4.660 0.056 0.000 0.331 132 W C 0.897 177.432 176.519 0.026 0.000 1.364 132 W CA 0.065 57.414 57.345 0.006 0.000 1.253 132 W CB 0.600 30.063 29.460 0.005 0.000 1.215 132 W HN 0.529 nan 8.180 nan 0.000 0.561 133 S N 4.203 119.644 115.700 -0.432 0.000 2.402 133 S HA -0.191 4.316 4.470 0.061 0.000 0.229 133 S C 1.048 175.120 174.600 -0.880 0.000 1.021 133 S CA 1.408 59.288 58.200 -0.533 0.000 0.974 133 S CB -0.225 62.821 63.200 -0.258 0.000 0.800 133 S HN 0.738 nan 8.310 nan 0.000 0.484 134 K N 0.171 119.436 120.400 -1.892 0.000 3.274 134 K HA -0.169 4.188 4.320 0.061 0.000 0.300 134 K C 0.245 176.505 176.600 -0.567 0.000 1.230 134 K CA 0.396 55.976 56.287 -1.179 0.000 0.884 134 K CB -2.574 29.587 32.500 -0.564 0.000 1.242 134 K HN 0.666 nan 8.250 nan 0.000 0.467 135 A N 1.385 123.893 122.820 -0.520 0.000 2.425 135 A HA 0.081 4.437 4.320 0.061 0.000 0.249 135 A C 1.452 178.935 177.584 -0.168 0.000 1.084 135 A CA 0.294 52.172 52.037 -0.264 0.000 0.781 135 A CB 0.733 19.586 19.000 -0.246 0.000 1.019 135 A HN 0.380 nan 8.150 nan 0.000 0.490 136 Q N 1.432 121.152 119.800 -0.133 0.000 2.029 136 Q HA -0.296 4.081 4.340 0.061 0.000 0.209 136 Q C 2.177 178.143 176.000 -0.057 0.000 0.999 136 Q CA 2.730 58.492 55.803 -0.069 0.000 0.857 136 Q CB -0.195 28.500 28.738 -0.071 0.000 0.926 136 Q HN 0.895 nan 8.270 nan 0.000 0.415 137 R N -1.162 119.242 120.500 -0.160 0.000 2.096 137 R HA -0.174 4.203 4.340 0.061 0.000 0.235 137 R C 1.895 178.165 176.300 -0.049 0.000 1.127 137 R CA 1.666 57.678 56.100 -0.147 0.000 0.968 137 R CB -0.717 29.437 30.300 -0.243 0.000 0.861 137 R HN 0.428 nan 8.270 nan 0.000 0.440 138 H N 0.592 119.696 119.070 0.057 0.000 2.326 138 H HA -0.074 4.507 4.556 0.042 0.000 0.301 138 H C 2.075 177.575 175.328 0.288 0.000 1.081 138 H CA 1.731 57.888 56.048 0.181 0.000 1.334 138 H CB -0.361 29.567 29.762 0.277 0.000 1.385 138 H HN 0.252 nan 8.280 nan 0.000 0.504 139 Q N 1.440 121.511 119.800 0.451 0.000 2.096 139 Q HA -0.143 4.233 4.340 0.061 0.000 0.204 139 Q C 2.493 178.606 176.000 0.189 0.000 0.982 139 Q CA 1.619 57.637 55.803 0.359 0.000 0.850 139 Q CB -0.164 28.759 28.738 0.308 0.000 0.901 139 Q HN 0.345 nan 8.270 nan 0.000 0.422 140 R N -0.515 120.065 120.500 0.132 0.000 2.083 140 R HA -0.135 4.241 4.340 0.061 0.000 0.237 140 R C 2.228 178.581 176.300 0.088 0.000 1.137 140 R CA 1.751 57.902 56.100 0.085 0.000 0.951 140 R CB -0.073 30.258 30.300 0.051 0.000 0.851 140 R HN 0.200 nan 8.270 nan 0.000 0.434 141 R N -0.016 120.548 120.500 0.107 0.000 2.081 141 R HA -0.062 4.315 4.340 0.061 0.000 0.235 141 R C 2.352 178.706 176.300 0.090 0.000 1.131 141 R CA 1.674 57.833 56.100 0.099 0.000 0.960 141 R CB -0.327 30.048 30.300 0.125 0.000 0.856 141 R HN 0.285 nan 8.270 nan 0.000 0.436 142 I N 0.959 121.589 120.570 0.099 0.000 2.226 142 I HA -0.277 3.930 4.170 0.061 0.000 0.245 142 I C 1.455 177.604 176.117 0.054 0.000 1.100 142 I CA 1.249 62.581 61.300 0.053 0.000 1.374 142 I CB -0.251 37.752 38.000 0.005 0.000 1.057 142 I HN 0.119 nan 8.210 nan 0.000 0.413 143 D N 0.852 121.293 120.400 0.069 0.000 2.144 143 D HA -0.128 4.549 4.640 0.061 0.000 0.199 143 D C 2.247 178.588 176.300 0.067 0.000 0.984 143 D CA 1.302 55.340 54.000 0.062 0.000 0.834 143 D CB -0.174 40.665 40.800 0.065 0.000 0.955 143 D HN 0.329 nan 8.370 nan 0.000 0.465 144 I N 0.270 120.883 120.570 0.071 0.000 2.179 144 I HA -0.244 3.963 4.170 0.061 0.000 0.242 144 I C 2.330 178.511 176.117 0.106 0.000 1.088 144 I CA 0.519 61.867 61.300 0.079 0.000 1.357 144 I CB -0.132 37.907 38.000 0.064 0.000 1.051 144 I HN 0.005 nan 8.210 nan 0.000 0.409 145 L N 1.147 122.427 121.223 0.095 0.000 2.012 145 L HA -0.187 4.190 4.340 0.061 0.000 0.210 145 L C 2.583 179.545 176.870 0.153 0.000 1.073 145 L CA 2.195 57.111 54.840 0.125 0.000 0.748 145 L CB -0.820 41.289 42.059 0.084 0.000 0.891 145 L HN 0.213 nan 8.230 nan 0.000 0.431 146 A N -0.878 121.999 122.820 0.094 0.000 1.908 146 A HA -0.272 4.085 4.320 0.061 0.000 0.218 146 A C 2.256 179.880 177.584 0.066 0.000 1.181 146 A CA 1.845 53.922 52.037 0.068 0.000 0.627 146 A CB -0.719 18.303 19.000 0.038 0.000 0.818 146 A HN 0.554 nan 8.150 nan 0.000 0.445 147 E N -1.155 119.093 120.200 0.080 0.000 2.106 147 E HA -0.203 4.183 4.350 0.061 0.000 0.192 147 E C 1.742 178.394 176.600 0.087 0.000 0.984 147 E CA 1.603 58.043 56.400 0.066 0.000 0.806 147 E CB -0.560 29.183 29.700 0.071 0.000 0.750 147 E HN 0.700 nan 8.360 nan 0.000 0.458 148 Y N 1.137 121.467 120.300 0.050 0.000 2.181 148 Y HA -0.126 4.461 4.550 0.062 0.000 0.288 148 Y C 1.984 177.967 175.900 0.139 0.000 1.146 148 Y CA 2.097 60.248 58.100 0.085 0.000 1.164 148 Y CB -0.006 38.499 38.460 0.074 0.000 0.982 148 Y HN 0.081 nan 8.280 nan 0.000 0.515 149 E N -0.015 120.214 120.200 0.049 0.000 2.160 149 E HA -0.268 4.119 4.350 0.061 0.000 0.195 149 E C 2.309 178.800 176.600 -0.181 0.000 0.991 149 E CA 1.078 57.465 56.400 -0.022 0.000 0.810 149 E CB -0.162 29.570 29.700 0.055 0.000 0.742 149 E HN 0.459 nan 8.360 nan 0.000 0.466 150 R N 0.050 120.468 120.500 -0.136 0.000 2.090 150 R HA -0.085 4.291 4.340 0.061 0.000 0.228 150 R C 2.263 178.424 176.300 -0.232 0.000 1.110 150 R CA 1.809 57.815 56.100 -0.155 0.000 0.973 150 R CB 0.083 30.337 30.300 -0.077 0.000 0.869 150 R HN 0.206 nan 8.270 nan 0.000 0.440 151 T N -4.974 109.445 114.554 -0.225 0.000 2.971 151 T HA 0.084 4.471 4.350 0.061 0.000 0.252 151 T C 0.324 174.907 174.700 -0.194 0.000 1.022 151 T CA 0.119 62.110 62.100 -0.182 0.000 0.980 151 T CB -0.071 68.754 68.868 -0.071 0.000 1.044 151 T HN 0.530 nan 8.240 nan 0.000 0.501 152 H N 1.588 120.392 119.070 -0.444 0.000 2.884 152 H HA -0.121 4.471 4.556 0.061 0.000 0.289 152 H C -0.778 174.452 175.328 -0.163 0.000 1.142 152 H CA 0.476 56.163 56.048 -0.601 0.000 1.158 152 H CB -1.488 28.069 29.762 -0.341 0.000 1.325 152 H HN 0.622 nan 8.280 nan 0.000 0.366 153 E N 0.956 121.196 120.200 0.068 0.000 2.052 153 E HA 0.466 4.853 4.350 0.061 0.000 0.283 153 E C 0.203 176.997 176.600 0.323 0.000 1.071 153 E CA -0.006 56.490 56.400 0.160 0.000 0.851 153 E CB 1.073 30.829 29.700 0.092 0.000 1.066 153 E HN 0.401 nan 8.360 nan 0.000 0.396 154 A N 5.766 128.781 122.820 0.326 0.000 2.548 154 A HA 0.156 4.512 4.320 0.061 0.000 0.247 154 A C -1.843 175.816 177.584 0.126 0.000 1.067 154 A CA -1.059 51.113 52.037 0.224 0.000 0.757 154 A CB -0.358 18.697 19.000 0.092 0.000 0.996 154 A HN 0.388 nan 8.150 nan 0.000 0.504 155 P HA 0.312 nan 4.420 nan 0.000 0.275 155 P C -2.514 174.804 177.300 0.030 0.000 1.228 155 P CA -1.098 62.039 63.100 0.062 0.000 0.786 155 P CB -0.194 31.537 31.700 0.052 0.000 0.927 156 P HA 0.080 nan 4.420 nan 0.000 0.271 156 P C -0.410 176.897 177.300 0.011 0.000 1.216 156 P CA -0.030 63.082 63.100 0.020 0.000 0.776 156 P CB 0.409 32.122 31.700 0.022 0.000 0.881 157 V N 4.872 124.789 119.914 0.005 0.000 2.583 157 V HA 0.154 4.310 4.120 0.061 0.000 0.287 157 V C -1.743 174.354 176.094 0.006 0.000 1.051 157 V CA -1.262 61.039 62.300 0.002 0.000 1.010 157 V CB 0.038 31.860 31.823 -0.002 0.000 0.988 157 V HN 0.604 nan 8.190 nan 0.000 0.478 158 P HA 0.345 nan 4.420 nan 0.000 0.263 158 P C 0.414 177.718 177.300 0.006 0.000 1.195 158 P CA 1.329 64.434 63.100 0.007 0.000 0.762 158 P CB 0.023 31.727 31.700 0.007 0.000 0.799 159 G N 0.000 108.804 108.800 0.006 0.000 5.446 159 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 159 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 159 G CA 0.000 45.103 45.100 0.006 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925