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 1gx1_1_B DATA FIRST_RESID 0 DATA SEQUENCE EXRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKXLPHI PQXRVFIAED LGCHXDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.650 176.600 0.083 0.000 1.382 0 E CA 0.000 56.433 56.400 0.055 0.000 0.976 0 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 I N 0.699 121.272 120.570 0.005 0.000 2.648 3 I HA 0.823 4.993 4.170 -0.000 0.000 0.304 3 I C -0.369 175.755 176.117 0.012 0.000 1.009 3 I CA -0.279 61.028 61.300 0.012 0.000 1.114 3 I CB 1.964 39.978 38.000 0.023 0.000 1.293 3 I HN 0.747 nan 8.210 nan 0.000 0.449 4 G N 4.456 113.273 108.800 0.028 0.000 2.672 4 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 4 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 4 G C -2.113 172.850 174.900 0.105 0.000 1.375 4 G CA -0.332 44.797 45.100 0.048 0.000 0.890 4 G HN 0.755 nan 8.290 nan 0.000 0.476 5 H N -0.796 118.283 119.070 0.014 0.000 2.930 5 H HA 0.731 5.287 4.556 0.000 0.000 0.371 5 H C -0.931 174.429 175.328 0.054 0.000 1.169 5 H CA -0.174 55.894 56.048 0.032 0.000 1.157 5 H CB 2.168 31.946 29.762 0.027 0.000 1.789 5 H HN 1.019 nan 8.280 nan 0.000 0.547 6 G N 2.049 110.419 108.800 -0.716 0.000 2.696 6 G HA2 0.483 4.443 3.960 -0.000 0.000 0.295 6 G HA3 0.483 4.443 3.960 -0.000 0.000 0.295 6 G C -2.397 172.300 174.900 -0.337 0.000 1.398 6 G CA -0.598 44.293 45.100 -0.349 0.000 0.920 6 G HN 0.377 nan 8.290 nan 0.000 0.492 7 F N 0.940 120.769 119.950 -0.203 0.000 2.596 7 F HA 0.707 5.234 4.527 0.000 0.000 0.311 7 F C -1.715 174.073 175.800 -0.019 0.000 1.116 7 F CA -0.890 57.063 58.000 -0.078 0.000 0.957 7 F CB 2.735 41.762 39.000 0.045 0.000 1.250 7 F HN 0.532 nan 8.300 nan 0.000 0.444 8 D N 2.940 122.850 120.400 -0.818 0.000 2.602 8 D HA 0.735 5.375 4.640 -0.000 0.000 0.236 8 D C -1.876 173.969 176.300 -0.759 0.000 1.209 8 D CA -0.187 53.467 54.000 -0.577 0.000 0.831 8 D CB 2.822 43.510 40.800 -0.187 0.000 1.478 8 D HN 0.375 nan 8.370 nan 0.000 0.438 9 V N 2.669 122.241 119.914 -0.570 0.000 2.808 9 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 9 V C -0.933 174.774 176.094 -0.645 0.000 1.099 9 V CA -0.726 61.312 62.300 -0.436 0.000 0.920 9 V CB 2.193 33.849 31.823 -0.278 0.000 1.014 9 V HN 0.605 nan 8.190 nan 0.000 0.425 10 H N 1.706 120.674 119.070 -0.172 0.000 2.747 10 H HA 0.771 5.327 4.556 0.000 0.000 0.371 10 H C -0.092 175.099 175.328 -0.228 0.000 1.161 10 H CA -0.296 55.648 56.048 -0.173 0.000 1.167 10 H CB 2.438 32.102 29.762 -0.162 0.000 1.732 10 H HN 0.820 nan 8.280 nan 0.000 0.544 11 A N 2.214 124.996 122.820 -0.063 0.000 2.304 11 A HA 0.470 4.790 4.320 -0.000 0.000 0.301 11 A C -0.622 176.925 177.584 -0.062 0.000 1.132 11 A CA -0.418 51.564 52.037 -0.093 0.000 0.819 11 A CB 0.078 19.059 19.000 -0.031 0.000 1.094 11 A HN 0.395 nan 8.150 nan 0.000 0.492 12 F N 0.845 120.847 119.950 0.087 0.000 2.450 12 F HA 0.518 5.045 4.527 -0.000 0.000 0.339 12 F C 1.231 177.061 175.800 0.050 0.000 1.146 12 F CA 0.988 59.040 58.000 0.085 0.000 1.267 12 F CB 1.089 40.161 39.000 0.121 0.000 1.178 12 F HN 0.826 nan 8.300 nan 0.000 0.585 13 G N -0.166 108.789 108.800 0.258 0.000 2.411 13 G HA2 0.552 4.512 3.960 -0.000 0.000 0.295 13 G HA3 0.552 4.512 3.960 -0.000 0.000 0.295 13 G C -0.559 174.395 174.900 0.089 0.000 1.542 13 G CA 0.173 45.349 45.100 0.128 0.000 0.814 13 G HN 1.235 nan 8.290 nan 0.000 0.557 14 G N -0.262 108.566 108.800 0.046 0.000 2.601 14 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.252 14 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.252 14 G C -0.152 174.759 174.900 0.017 0.000 1.294 14 G CA 0.413 45.529 45.100 0.027 0.000 0.912 14 G HN 1.012 nan 8.290 nan 0.000 0.574 15 E N 0.082 120.289 120.200 0.011 0.000 2.202 15 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 15 E C 0.892 177.504 176.600 0.020 0.000 0.951 15 E CA -0.349 56.050 56.400 -0.002 0.000 0.813 15 E CB 1.454 31.149 29.700 -0.009 0.000 1.151 15 E HN 0.885 nan 8.360 nan 0.000 0.398 16 G N 2.359 111.168 108.800 0.015 0.000 2.716 16 G HA2 0.180 4.140 3.960 -0.000 0.000 0.251 16 G HA3 0.180 4.140 3.960 -0.000 0.000 0.251 16 G C -1.973 172.946 174.900 0.033 0.000 1.224 16 G CA -0.606 44.525 45.100 0.052 0.000 0.891 16 G HN 0.353 nan 8.290 nan 0.000 0.561 17 P HA 0.353 nan 4.420 nan 0.000 0.278 17 P C 0.021 177.357 177.300 0.060 0.000 1.266 17 P CA -0.424 62.708 63.100 0.053 0.000 0.807 17 P CB 1.266 32.980 31.700 0.023 0.000 1.094 18 I N -1.966 118.648 120.570 0.073 0.000 2.797 18 I HA 0.532 4.702 4.170 -0.000 0.000 0.310 18 I C -0.138 175.972 176.117 -0.013 0.000 0.990 18 I CA -1.117 60.217 61.300 0.056 0.000 1.228 18 I CB 0.686 38.747 38.000 0.102 0.000 1.406 18 I HN 0.105 nan 8.210 nan 0.000 0.534 19 I N 4.839 125.385 120.570 -0.039 0.000 2.418 19 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 19 I C -0.781 175.290 176.117 -0.078 0.000 1.008 19 I CA -0.468 60.798 61.300 -0.057 0.000 1.104 19 I CB 1.703 39.666 38.000 -0.061 0.000 1.264 19 I HN 0.396 nan 8.210 nan 0.000 0.438 20 I N 4.795 125.328 120.570 -0.063 0.000 2.534 20 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 20 I C 0.855 176.961 176.117 -0.018 0.000 1.077 20 I CA -0.408 60.853 61.300 -0.065 0.000 1.051 20 I CB 1.431 39.389 38.000 -0.070 0.000 1.234 20 I HN 0.883 nan 8.210 nan 0.000 0.425 21 G N 4.373 113.164 108.800 -0.016 0.000 2.198 21 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.260 21 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.260 21 G C 1.039 176.021 174.900 0.137 0.000 1.025 21 G CA 0.687 45.812 45.100 0.041 0.000 0.769 21 G HN 1.740 nan 8.290 nan 0.000 0.507 22 G N -3.118 105.723 108.800 0.068 0.000 2.189 22 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.267 22 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.267 22 G C 0.387 175.399 174.900 0.187 0.000 0.975 22 G CA 0.750 45.885 45.100 0.059 0.000 0.644 22 G HN 1.700 nan 8.290 nan 0.000 0.537 23 V N 0.969 120.994 119.914 0.185 0.000 2.459 23 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 23 V C 0.761 176.871 176.094 0.028 0.000 1.029 23 V CA -0.938 61.470 62.300 0.180 0.000 0.874 23 V CB 1.620 33.516 31.823 0.122 0.000 0.985 23 V HN 0.344 nan 8.190 nan 0.000 0.438 24 R N 4.880 125.397 120.500 0.028 0.000 2.248 24 R HA 0.539 4.879 4.340 -0.000 0.000 0.328 24 R C -0.862 175.380 176.300 -0.097 0.000 1.067 24 R CA -0.106 55.980 56.100 -0.023 0.000 0.924 24 R CB 0.624 30.930 30.300 0.009 0.000 1.013 24 R HN 0.590 nan 8.270 nan 0.000 0.454 25 I N 5.528 126.006 120.570 -0.154 0.000 2.355 25 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 25 I C -2.135 173.949 176.117 -0.055 0.000 0.999 25 I CA -2.752 58.396 61.300 -0.252 0.000 1.163 25 I CB 1.908 39.658 38.000 -0.416 0.000 1.316 25 I HN 0.244 nan 8.210 nan 0.000 0.454 26 P HA 0.051 nan 4.420 nan 0.000 0.266 26 P C -1.299 176.101 177.300 0.168 0.000 1.195 26 P CA 0.459 63.602 63.100 0.071 0.000 0.768 26 P CB 0.324 32.067 31.700 0.072 0.000 0.838 27 Y N 0.479 120.759 120.300 -0.034 0.000 2.702 27 Y HA 0.090 4.640 4.550 -0.000 0.000 0.336 27 Y C 1.133 176.990 175.900 -0.071 0.000 1.203 27 Y CA -0.956 57.110 58.100 -0.057 0.000 1.072 27 Y CB 1.085 39.508 38.460 -0.063 0.000 1.327 27 Y HN 0.522 nan 8.280 nan 0.000 0.456 28 E N 1.164 120.903 120.200 -0.768 0.000 2.274 28 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 28 E C -0.655 175.701 176.600 -0.407 0.000 0.996 28 E CA 0.926 57.001 56.400 -0.542 0.000 0.840 28 E CB 0.362 29.698 29.700 -0.606 0.000 0.772 28 E HN 0.448 nan 8.360 nan 0.000 0.491 29 K N 0.117 120.252 120.400 -0.441 0.000 2.443 29 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 29 K C -0.198 176.474 176.600 0.119 0.000 0.972 29 K CA -0.651 55.551 56.287 -0.142 0.000 0.833 29 K CB 2.111 34.483 32.500 -0.213 0.000 1.317 29 K HN 0.076 nan 8.250 nan 0.000 0.441 30 G N 0.670 109.563 108.800 0.156 0.000 2.557 30 G HA2 0.577 4.537 3.960 -0.000 0.000 0.302 30 G HA3 0.577 4.537 3.960 -0.000 0.000 0.302 30 G C -0.967 174.108 174.900 0.291 0.000 1.311 30 G CA -0.855 44.361 45.100 0.192 0.000 1.030 30 G HN 0.335 nan 8.290 nan 0.000 0.509 31 L N 0.214 121.532 121.223 0.159 0.000 2.296 31 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 31 L C -0.158 176.714 176.870 0.003 0.000 1.023 31 L CA -0.522 54.364 54.840 0.077 0.000 0.812 31 L CB 1.770 43.815 42.059 -0.023 0.000 1.223 31 L HN 0.258 nan 8.230 nan 0.000 0.421 32 L N 3.868 125.097 121.223 0.010 0.000 2.380 32 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 32 L C 0.078 176.892 176.870 -0.094 0.000 1.138 32 L CA 0.246 55.066 54.840 -0.033 0.000 0.832 32 L CB 1.140 43.192 42.059 -0.011 0.000 1.124 32 L HN 0.844 nan 8.230 nan 0.000 0.454 33 A N 1.779 124.503 122.820 -0.159 0.000 2.550 33 A HA 0.245 4.565 4.320 -0.000 0.000 0.295 33 A C -0.006 177.445 177.584 -0.221 0.000 1.001 33 A CA -0.715 51.179 52.037 -0.238 0.000 0.660 33 A CB 0.351 19.158 19.000 -0.323 0.000 1.308 33 A HN 0.757 nan 8.150 nan 0.000 0.426 34 H N 0.685 119.758 119.070 0.005 0.000 2.387 34 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 34 H C 1.852 177.173 175.328 -0.010 0.000 1.090 34 H CA 1.892 57.944 56.048 0.006 0.000 1.332 34 H CB -0.213 29.561 29.762 0.020 0.000 1.386 34 H HN 0.831 nan 8.280 nan 0.000 0.516 35 S N 1.432 117.179 115.700 0.079 0.000 2.632 35 S HA -0.003 4.467 4.470 -0.000 0.000 0.267 35 S C 1.160 175.728 174.600 -0.053 0.000 1.193 35 S CA -0.119 58.099 58.200 0.030 0.000 1.003 35 S CB 1.183 64.436 63.200 0.089 0.000 1.073 35 S HN 0.322 nan 8.310 nan 0.000 0.553 36 D N -1.274 119.091 120.400 -0.057 0.000 2.371 36 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 36 D C 1.351 177.528 176.300 -0.204 0.000 0.986 36 D CA 0.796 54.733 54.000 -0.104 0.000 0.899 36 D CB -1.065 39.687 40.800 -0.080 0.000 0.902 36 D HN 1.255 nan 8.370 nan 0.000 0.530 37 G N 0.433 109.024 108.800 -0.347 0.000 2.147 37 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 37 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 37 G C -0.172 174.401 174.900 -0.544 0.000 1.005 37 G CA 0.114 44.819 45.100 -0.658 0.000 0.713 37 G HN 0.523 nan 8.290 nan 0.000 0.515 38 D N 0.547 120.613 120.400 -0.557 0.000 2.398 38 D HA 0.278 4.918 4.640 -0.000 0.000 0.250 38 D C 1.565 177.521 176.300 -0.572 0.000 1.287 38 D CA 0.459 54.191 54.000 -0.446 0.000 0.992 38 D CB 0.864 41.476 40.800 -0.314 0.000 1.071 38 D HN 0.143 nan 8.370 nan 0.000 0.514 39 V N 4.481 124.222 119.914 -0.287 0.000 2.490 39 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 39 V C 2.036 178.047 176.094 -0.139 0.000 1.061 39 V CA 2.360 64.572 62.300 -0.147 0.000 1.064 39 V CB -0.128 31.650 31.823 -0.074 0.000 0.670 39 V HN 0.610 nan 8.190 nan 0.000 0.461 40 A N -0.329 122.414 122.820 -0.129 0.000 1.872 40 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 40 A C 2.128 179.680 177.584 -0.053 0.000 1.187 40 A CA 1.800 53.789 52.037 -0.079 0.000 0.614 40 A CB -0.535 18.429 19.000 -0.059 0.000 0.826 40 A HN 0.537 nan 8.150 nan 0.000 0.442 41 L N -1.266 119.917 121.223 -0.066 0.000 2.141 41 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 41 L C 2.510 179.444 176.870 0.108 0.000 1.094 41 L CA 1.460 56.300 54.840 0.000 0.000 0.763 41 L CB -0.876 41.180 42.059 -0.004 0.000 0.908 41 L HN 0.566 nan 8.230 nan 0.000 0.437 42 H N -0.517 118.545 119.070 -0.012 0.000 2.357 42 H HA -0.112 4.444 4.556 -0.000 0.000 0.301 42 H C 2.365 177.683 175.328 -0.018 0.000 1.082 42 H CA 0.764 56.815 56.048 0.006 0.000 1.342 42 H CB 0.174 29.962 29.762 0.042 0.000 1.389 42 H HN 0.386 nan 8.280 nan 0.000 0.511 43 A N 1.189 124.056 122.820 0.079 0.000 1.902 43 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 43 A C 2.300 179.871 177.584 -0.020 0.000 1.181 43 A CA 1.228 53.257 52.037 -0.014 0.000 0.623 43 A CB -0.609 18.347 19.000 -0.073 0.000 0.818 43 A HN 0.303 nan 8.150 nan 0.000 0.443 44 L N -0.100 121.118 121.223 -0.009 0.000 2.017 44 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 44 L C 2.409 179.278 176.870 -0.002 0.000 1.073 44 L CA 2.893 57.720 54.840 -0.021 0.000 0.745 44 L CB -1.228 40.815 42.059 -0.028 0.000 0.894 44 L HN 0.366 nan 8.230 nan 0.000 0.432 45 T N -0.430 114.144 114.554 0.034 0.000 2.684 45 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 45 T C 1.551 176.276 174.700 0.042 0.000 1.036 45 T CA 1.639 63.773 62.100 0.058 0.000 1.148 45 T CB -0.403 68.522 68.868 0.096 0.000 0.863 45 T HN 0.385 nan 8.240 nan 0.000 0.436 46 D N 0.978 121.395 120.400 0.029 0.000 2.117 46 D HA 0.005 4.645 4.640 -0.000 0.000 0.197 46 D C 2.343 178.643 176.300 0.000 0.000 0.987 46 D CA 1.188 55.195 54.000 0.013 0.000 0.829 46 D CB -0.467 40.340 40.800 0.012 0.000 0.961 46 D HN 0.387 nan 8.370 nan 0.000 0.460 47 A N 0.491 123.298 122.820 -0.022 0.000 1.902 47 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 47 A C 2.412 179.995 177.584 -0.003 0.000 1.181 47 A CA 1.007 53.031 52.037 -0.021 0.000 0.623 47 A CB -0.783 18.190 19.000 -0.045 0.000 0.818 47 A HN 0.231 nan 8.150 nan 0.000 0.443 48 L N -0.780 120.447 121.223 0.008 0.000 2.017 48 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 48 L C 2.608 179.493 176.870 0.025 0.000 1.073 48 L CA 1.172 56.036 54.840 0.040 0.000 0.745 48 L CB -0.575 41.540 42.059 0.093 0.000 0.894 48 L HN 0.366 nan 8.230 nan 0.000 0.432 49 L N -0.509 120.728 121.223 0.023 0.000 2.046 49 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 49 L C 2.674 179.527 176.870 -0.028 0.000 1.077 49 L CA 1.347 56.183 54.840 -0.006 0.000 0.747 49 L CB -1.116 40.934 42.059 -0.014 0.000 0.896 49 L HN 0.336 nan 8.230 nan 0.000 0.432 50 G N -0.427 108.365 108.800 -0.013 0.000 2.418 50 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 50 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 50 G C 1.762 176.641 174.900 -0.034 0.000 1.158 50 G CA 0.780 45.876 45.100 -0.007 0.000 0.771 50 G HN 0.469 nan 8.290 nan 0.000 0.545 51 A N 0.870 123.656 122.820 -0.058 0.000 1.972 51 A HA 0.306 4.626 4.320 -0.000 0.000 0.219 51 A C 2.562 179.999 177.584 -0.244 0.000 1.169 51 A CA 2.099 54.066 52.037 -0.116 0.000 0.635 51 A CB -0.447 18.485 19.000 -0.113 0.000 0.810 51 A HN 0.844 nan 8.150 nan 0.000 0.446 52 A N -1.797 120.862 122.820 -0.268 0.000 2.275 52 A HA 0.520 4.840 4.320 -0.000 0.000 0.212 52 A C 1.386 178.919 177.584 -0.084 0.000 1.201 52 A CA 1.045 52.872 52.037 -0.351 0.000 0.843 52 A CB -0.879 17.951 19.000 -0.283 0.000 0.873 52 A HN 1.983 nan 8.150 nan 0.000 0.492 53 A N -1.128 121.660 122.820 -0.053 0.000 2.745 53 A HA -0.166 4.154 4.320 -0.000 0.000 0.296 53 A C 0.701 178.280 177.584 -0.007 0.000 1.500 53 A CA 1.223 53.254 52.037 -0.011 0.000 0.766 53 A CB -2.293 16.716 19.000 0.015 0.000 1.030 53 A HN 0.640 nan 8.150 nan 0.000 0.489 54 L N -1.373 119.836 121.223 -0.023 0.000 2.700 54 L HA 0.454 4.794 4.340 -0.000 0.000 0.234 54 L C 1.733 178.575 176.870 -0.047 0.000 1.156 54 L CA 0.541 55.362 54.840 -0.032 0.000 0.946 54 L CB -0.319 41.716 42.059 -0.040 0.000 1.216 54 L HN 1.369 nan 8.230 nan 0.000 0.493 55 G N 1.513 110.293 108.800 -0.033 0.000 2.742 55 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.255 55 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.255 55 G C -0.696 174.187 174.900 -0.028 0.000 1.322 55 G CA 0.117 45.198 45.100 -0.032 0.000 0.967 55 G HN 0.484 nan 8.290 nan 0.000 0.556 56 D N -1.138 119.234 120.400 -0.046 0.000 2.692 56 D HA 0.542 5.182 4.640 -0.000 0.000 0.303 56 D C 1.515 177.775 176.300 -0.068 0.000 1.278 56 D CA -0.005 53.974 54.000 -0.035 0.000 0.852 56 D CB 0.001 40.797 40.800 -0.007 0.000 1.375 56 D HN 1.292 nan 8.370 nan 0.000 0.453 57 I N -2.352 118.199 120.570 -0.031 0.000 2.286 57 I HA 0.102 4.272 4.170 -0.000 0.000 0.248 57 I C 1.878 177.991 176.117 -0.006 0.000 1.115 57 I CA 1.499 62.798 61.300 -0.002 0.000 1.392 57 I CB -0.716 37.308 38.000 0.039 0.000 1.065 57 I HN 0.441 nan 8.210 nan 0.000 0.418 58 G N 1.374 110.167 108.800 -0.011 0.000 2.422 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 58 G C 1.765 176.643 174.900 -0.037 0.000 1.140 58 G CA 0.807 45.908 45.100 0.002 0.000 0.775 58 G HN 0.466 nan 8.290 nan 0.000 0.545 59 K N -0.483 119.871 120.400 -0.077 0.000 2.103 59 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 59 K C 2.328 178.816 176.600 -0.186 0.000 1.052 59 K CA 0.515 56.744 56.287 -0.097 0.000 0.945 59 K CB -0.146 32.306 32.500 -0.080 0.000 0.722 59 K HN 0.229 nan 8.250 nan 0.000 0.443 60 L N 0.149 121.161 121.223 -0.352 0.000 2.109 60 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 60 L C 0.295 176.690 176.870 -0.791 0.000 1.086 60 L CA 1.322 55.738 54.840 -0.706 0.000 0.760 60 L CB 0.071 41.408 42.059 -1.204 0.000 0.910 60 L HN 0.044 nan 8.230 nan 0.000 0.437 61 F N -0.374 119.538 119.950 -0.063 0.000 2.449 61 F HA 0.406 4.933 4.527 0.000 0.000 0.329 61 F C -2.116 173.681 175.800 -0.006 0.000 1.245 61 F CA -3.282 54.700 58.000 -0.030 0.000 1.193 61 F CB -0.599 38.346 39.000 -0.092 0.000 1.425 61 F HN -0.157 nan 8.300 nan 0.000 0.544 62 P HA 0.069 nan 4.420 nan 0.000 0.267 62 P C 0.324 177.667 177.300 0.071 0.000 1.200 62 P CA 0.165 63.303 63.100 0.064 0.000 0.772 62 P CB 1.015 32.737 31.700 0.038 0.000 0.855 63 D N -0.259 120.160 120.400 0.031 0.000 2.182 63 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 63 D C 1.529 177.829 176.300 -0.001 0.000 0.986 63 D CA 1.546 55.545 54.000 -0.002 0.000 0.847 63 D CB -0.586 40.196 40.800 -0.031 0.000 0.942 63 D HN 0.329 nan 8.370 nan 0.000 0.467 64 T N -0.315 114.245 114.554 0.010 0.000 3.148 64 T HA -0.055 4.295 4.350 -0.000 0.000 0.253 64 T C -0.026 174.690 174.700 0.026 0.000 1.134 64 T CA -0.042 62.063 62.100 0.009 0.000 1.051 64 T CB -0.116 68.755 68.868 0.005 0.000 0.959 64 T HN -0.009 nan 8.240 nan 0.000 0.525 65 D N 1.479 121.912 120.400 0.054 0.000 2.339 65 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 65 D C -1.637 174.707 176.300 0.074 0.000 1.183 65 D CA -2.061 51.986 54.000 0.078 0.000 0.859 65 D CB 1.953 42.832 40.800 0.133 0.000 1.067 65 D HN 0.105 nan 8.370 nan 0.000 0.484 66 P HA -0.016 nan 4.420 nan 0.000 0.221 66 P C 1.099 178.393 177.300 -0.009 0.000 1.150 66 P CA 0.611 63.719 63.100 0.013 0.000 0.800 66 P CB 0.287 31.984 31.700 -0.004 0.000 0.787 67 A N -0.643 122.167 122.820 -0.017 0.000 1.896 67 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 67 A C 1.595 178.991 177.584 -0.314 0.000 1.206 67 A CA 1.862 53.799 52.037 -0.167 0.000 0.647 67 A CB -1.664 17.245 19.000 -0.151 0.000 0.828 67 A HN 0.212 nan 8.150 nan 0.000 0.455 68 F N -0.589 119.369 119.950 0.013 0.000 2.653 68 F HA 0.250 4.777 4.527 0.000 0.000 0.304 68 F C 0.798 176.548 175.800 -0.083 0.000 1.092 68 F CA -0.195 57.764 58.000 -0.068 0.000 1.279 68 F CB 0.292 39.181 39.000 -0.184 0.000 1.044 68 F HN 0.063 nan 8.300 nan 0.000 0.564 69 K N 0.550 120.996 120.400 0.076 0.000 2.451 69 K HA 0.306 4.626 4.320 -0.000 0.000 0.280 69 K C 1.274 177.883 176.600 0.015 0.000 1.020 69 K CA 1.124 57.435 56.287 0.041 0.000 1.008 69 K CB 0.268 32.782 32.500 0.024 0.000 0.917 69 K HN 0.419 nan 8.250 nan 0.000 0.478 70 G N 2.000 110.811 108.800 0.018 0.000 2.217 70 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 70 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 70 G C 0.162 175.062 174.900 0.000 0.000 0.990 70 G CA 0.097 45.200 45.100 0.005 0.000 0.627 70 G HN 0.966 nan 8.290 nan 0.000 0.522 71 A N 0.831 123.658 122.820 0.011 0.000 2.445 71 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 71 A C 0.592 178.164 177.584 -0.020 0.000 1.075 71 A CA 0.748 52.792 52.037 0.011 0.000 0.777 71 A CB 0.142 19.191 19.000 0.082 0.000 1.013 71 A HN 1.087 nan 8.150 nan 0.000 0.493 72 D N 1.019 121.402 120.400 -0.028 0.000 2.358 72 D HA 0.251 4.891 4.640 -0.000 0.000 0.244 72 D C 0.767 177.038 176.300 -0.049 0.000 1.163 72 D CA 0.130 54.105 54.000 -0.042 0.000 0.945 72 D CB 0.657 41.423 40.800 -0.058 0.000 1.152 72 D HN 0.154 nan 8.370 nan 0.000 0.451 73 S N -0.295 115.384 115.700 -0.035 0.000 2.447 73 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 73 S C 1.721 176.304 174.600 -0.029 0.000 1.006 73 S CA 0.412 58.612 58.200 -0.001 0.000 0.957 73 S CB -0.224 63.000 63.200 0.039 0.000 0.773 73 S HN 0.420 nan 8.310 nan 0.000 0.507 74 R N 1.086 121.550 120.500 -0.061 0.000 2.092 74 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 74 R C 2.116 178.391 176.300 -0.041 0.000 1.119 74 R CA 1.121 57.181 56.100 -0.066 0.000 0.970 74 R CB -0.167 30.055 30.300 -0.129 0.000 0.864 74 R HN 0.534 nan 8.270 nan 0.000 0.440 75 E N 0.629 120.803 120.200 -0.044 0.000 2.110 75 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 75 E C 2.035 178.596 176.600 -0.066 0.000 0.988 75 E CA 0.943 57.336 56.400 -0.012 0.000 0.804 75 E CB -0.051 29.665 29.700 0.026 0.000 0.745 75 E HN 0.305 nan 8.360 nan 0.000 0.458 76 L N 0.530 121.644 121.223 -0.182 0.000 2.093 76 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 76 L C 2.559 179.389 176.870 -0.066 0.000 1.085 76 L CA 0.344 54.951 54.840 -0.388 0.000 0.755 76 L CB -0.345 41.408 42.059 -0.511 0.000 0.904 76 L HN 0.182 nan 8.230 nan 0.000 0.435 77 L N 0.175 121.400 121.223 0.003 0.000 2.017 77 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 77 L C 2.709 179.657 176.870 0.131 0.000 1.073 77 L CA 1.735 56.618 54.840 0.070 0.000 0.745 77 L CB -0.515 41.562 42.059 0.030 0.000 0.894 77 L HN 0.073 nan 8.230 nan 0.000 0.432 78 R N -0.642 119.922 120.500 0.107 0.000 2.096 78 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 78 R C 2.191 178.613 176.300 0.202 0.000 1.127 78 R CA 1.395 57.601 56.100 0.177 0.000 0.968 78 R CB -0.275 30.100 30.300 0.125 0.000 0.861 78 R HN 0.463 nan 8.270 nan 0.000 0.440 79 E N 0.919 121.208 120.200 0.148 0.000 2.107 79 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 79 E C 1.780 178.479 176.600 0.165 0.000 0.982 79 E CA 1.328 57.822 56.400 0.156 0.000 0.809 79 E CB -0.080 29.680 29.700 0.100 0.000 0.756 79 E HN 0.269 nan 8.360 nan 0.000 0.459 80 A N 1.176 124.122 122.820 0.210 0.000 1.877 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 80 A C 2.267 179.966 177.584 0.193 0.000 1.186 80 A CA 1.428 53.560 52.037 0.158 0.000 0.620 80 A CB -1.492 17.619 19.000 0.184 0.000 0.822 80 A HN 0.702 nan 8.150 nan 0.000 0.443 81 W N 0.697 122.019 121.300 0.036 0.000 2.363 81 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 81 W C 2.387 178.931 176.519 0.041 0.000 1.212 81 W CA 1.634 58.998 57.345 0.033 0.000 1.260 81 W CB -0.141 29.338 29.460 0.032 0.000 1.131 81 W HN 0.416 nan 8.180 nan 0.000 0.530 82 R N 0.768 121.267 120.500 -0.002 0.000 2.081 82 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 82 R C 2.360 178.585 176.300 -0.125 0.000 1.131 82 R CA 1.531 57.569 56.100 -0.104 0.000 0.960 82 R CB -0.388 29.922 30.300 0.017 0.000 0.856 82 R HN 0.146 nan 8.270 nan 0.000 0.436 83 R N -0.053 120.413 120.500 -0.056 0.000 2.115 83 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 83 R C 2.315 178.572 176.300 -0.072 0.000 1.100 83 R CA 1.223 57.291 56.100 -0.054 0.000 0.980 83 R CB -0.204 30.072 30.300 -0.040 0.000 0.875 83 R HN 0.296 nan 8.270 nan 0.000 0.445 84 I N 1.017 121.530 120.570 -0.096 0.000 2.252 84 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 84 I C 2.304 178.320 176.117 -0.167 0.000 1.102 84 I CA 1.369 62.621 61.300 -0.079 0.000 1.385 84 I CB -0.185 37.784 38.000 -0.051 0.000 1.064 84 I HN 0.180 nan 8.210 nan 0.000 0.414 85 Q N 0.503 120.027 119.800 -0.459 0.000 2.167 85 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 85 Q C 2.378 178.248 176.000 -0.216 0.000 0.970 85 Q CA 1.426 56.969 55.803 -0.433 0.000 0.855 85 Q CB -0.229 28.142 28.738 -0.611 0.000 0.911 85 Q HN 0.568 nan 8.270 nan 0.000 0.438 86 A N 1.288 124.010 122.820 -0.163 0.000 2.067 86 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 86 A C 1.679 179.210 177.584 -0.089 0.000 1.158 86 A CA 0.986 52.960 52.037 -0.104 0.000 0.661 86 A CB -0.091 18.865 19.000 -0.073 0.000 0.801 86 A HN 0.129 nan 8.150 nan 0.000 0.452 87 K N -1.374 118.985 120.400 -0.068 0.000 2.487 87 K HA 0.190 4.510 4.320 -0.000 0.000 0.192 87 K C 0.993 177.435 176.600 -0.262 0.000 1.027 87 K CA 0.499 56.737 56.287 -0.081 0.000 1.054 87 K CB -0.000 32.543 32.500 0.073 0.000 0.824 87 K HN 0.631 nan 8.250 nan 0.000 0.510 88 G N 0.618 109.269 108.800 -0.249 0.000 2.179 88 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 88 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 88 G C -0.346 174.339 174.900 -0.357 0.000 0.990 88 G CA -0.410 44.502 45.100 -0.313 0.000 0.646 88 G HN 0.186 nan 8.290 nan 0.000 0.517 89 Y N 1.619 121.855 120.300 -0.107 0.000 2.335 89 Y HA 0.616 5.166 4.550 -0.000 0.000 0.323 89 Y C 1.207 177.055 175.900 -0.087 0.000 1.224 89 Y CA 0.294 58.352 58.100 -0.071 0.000 1.241 89 Y CB 1.529 39.962 38.460 -0.044 0.000 1.235 89 Y HN 0.294 nan 8.280 nan 0.000 0.492 90 T N -0.473 114.210 114.554 0.214 0.000 2.907 90 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 90 T C -1.169 173.754 174.700 0.372 0.000 1.066 90 T CA -1.036 61.212 62.100 0.247 0.000 1.012 90 T CB 1.473 70.433 68.868 0.153 0.000 1.184 90 T HN 0.454 nan 8.240 nan 0.000 0.522 91 L N 1.413 122.884 121.223 0.413 0.000 2.305 91 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 91 L C 1.056 177.991 176.870 0.109 0.000 1.085 91 L CA 0.373 55.365 54.840 0.253 0.000 0.813 91 L CB 0.634 42.726 42.059 0.056 0.000 1.157 91 L HN 0.957 nan 8.230 nan 0.000 0.436 92 G N 4.090 112.937 108.800 0.078 0.000 2.655 92 G HA2 0.067 4.027 3.960 -0.000 0.000 0.217 92 G HA3 0.067 4.027 3.960 -0.000 0.000 0.217 92 G C 0.024 174.930 174.900 0.010 0.000 1.279 92 G CA 0.545 45.671 45.100 0.044 0.000 0.870 92 G HN 0.786 nan 8.290 nan 0.000 0.560 93 N N -1.491 117.208 118.700 -0.002 0.000 2.961 93 N HA 0.393 5.133 4.740 -0.000 0.000 0.245 93 N C -1.348 174.144 175.510 -0.031 0.000 1.404 93 N CA -0.116 52.921 53.050 -0.021 0.000 0.880 93 N CB 2.136 40.621 38.487 -0.004 0.000 1.461 93 N HN 0.766 nan 8.380 nan 0.000 0.510 94 V N -2.606 117.283 119.914 -0.043 0.000 2.962 94 V HA 0.793 4.913 4.120 -0.000 0.000 0.313 94 V C -1.437 174.641 176.094 -0.027 0.000 1.099 94 V CA -0.622 61.652 62.300 -0.043 0.000 0.971 94 V CB 1.831 33.607 31.823 -0.078 0.000 1.028 94 V HN 0.894 nan 8.190 nan 0.000 0.430 95 D N 1.032 121.422 120.400 -0.017 0.000 2.964 95 D HA 0.714 5.354 4.640 -0.000 0.000 0.234 95 D C -1.456 174.840 176.300 -0.006 0.000 1.223 95 D CA -0.160 53.836 54.000 -0.007 0.000 0.889 95 D CB 2.344 43.147 40.800 0.005 0.000 1.609 95 D HN 0.657 nan 8.370 nan 0.000 0.523 96 V N 2.324 122.234 119.914 -0.007 0.000 2.735 96 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 96 V C -0.206 175.889 176.094 0.002 0.000 1.061 96 V CA -0.629 61.667 62.300 -0.008 0.000 0.913 96 V CB 2.245 34.057 31.823 -0.018 0.000 1.005 96 V HN 0.675 nan 8.190 nan 0.000 0.428 97 T N 5.321 119.881 114.554 0.011 0.000 2.864 97 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 97 T C -0.329 174.378 174.700 0.012 0.000 1.011 97 T CA -0.130 61.981 62.100 0.018 0.000 0.975 97 T CB 0.711 69.603 68.868 0.038 0.000 0.962 97 T HN 0.383 nan 8.240 nan 0.000 0.448 98 I N 3.959 124.527 120.570 -0.004 0.000 2.395 98 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 98 I C -0.125 175.984 176.117 -0.014 0.000 1.023 98 I CA -0.477 60.812 61.300 -0.019 0.000 1.350 98 I CB 0.879 38.864 38.000 -0.026 0.000 1.409 98 I HN 0.491 nan 8.210 nan 0.000 0.507 99 I N 6.669 127.225 120.570 -0.022 0.000 2.390 99 I HA 0.637 4.807 4.170 -0.000 0.000 0.283 99 I C -0.185 175.898 176.117 -0.056 0.000 1.016 99 I CA -0.145 61.139 61.300 -0.028 0.000 1.151 99 I CB 1.232 39.227 38.000 -0.008 0.000 1.293 99 I HN 0.647 nan 8.210 nan 0.000 0.458 100 A N 4.400 127.195 122.820 -0.041 0.000 2.540 100 A HA 0.442 4.762 4.320 -0.000 0.000 0.297 100 A C -0.060 177.522 177.584 -0.005 0.000 1.056 100 A CA -0.487 51.537 52.037 -0.022 0.000 0.700 100 A CB 1.899 20.887 19.000 -0.020 0.000 1.280 100 A HN 0.547 nan 8.150 nan 0.000 0.398 101 Q N 0.892 120.707 119.800 0.025 0.000 2.172 101 Q HA 0.430 4.770 4.340 -0.000 0.000 0.200 101 Q C 0.448 176.464 176.000 0.026 0.000 0.964 101 Q CA 2.104 57.924 55.803 0.028 0.000 0.855 101 Q CB 0.163 28.935 28.738 0.056 0.000 0.918 101 Q HN 1.788 nan 8.270 nan 0.000 0.444 102 A N -0.591 122.237 122.820 0.014 0.000 2.590 102 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 102 A C -2.821 174.581 177.584 -0.304 0.000 1.046 102 A CA -1.219 50.778 52.037 -0.066 0.000 0.684 102 A CB 0.593 19.622 19.000 0.047 0.000 1.279 102 A HN 0.062 nan 8.150 nan 0.000 0.415 103 P HA 0.438 nan 4.420 nan 0.000 0.277 103 P C -0.230 177.024 177.300 -0.076 0.000 1.271 103 P CA -0.333 62.620 63.100 -0.245 0.000 0.795 103 P CB 0.517 32.066 31.700 -0.252 0.000 1.101 107 P HA -0.039 nan 4.420 nan 0.000 0.220 107 P C 0.645 177.745 177.300 -0.334 0.000 1.148 107 P CA 1.716 64.653 63.100 -0.272 0.000 0.803 107 P CB -0.031 31.404 31.700 -0.442 0.000 0.782 108 H N -2.257 116.792 119.070 -0.035 0.000 2.563 108 H HA 0.206 4.762 4.556 -0.000 0.000 0.264 108 H C 1.871 177.165 175.328 -0.057 0.000 0.957 108 H CA -0.009 56.014 56.048 -0.042 0.000 1.173 108 H CB -0.375 29.371 29.762 -0.027 0.000 1.420 108 H HN 0.049 nan 8.280 nan 0.000 0.551 109 I N 1.213 121.804 120.570 0.035 0.000 2.208 109 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 109 I C -0.594 175.501 176.117 -0.037 0.000 1.097 109 I CA 1.057 62.357 61.300 0.000 0.000 1.363 109 I CB -0.877 37.120 38.000 -0.006 0.000 1.051 109 I HN 0.240 nan 8.210 nan 0.000 0.413 110 P HA -0.187 nan 4.420 nan 0.000 0.216 110 P C 0.811 178.032 177.300 -0.133 0.000 1.153 110 P CA 1.168 64.219 63.100 -0.082 0.000 0.858 110 P CB 0.004 31.655 31.700 -0.082 0.000 0.789 114 V N 1.622 121.470 119.914 -0.110 0.000 2.343 114 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 114 V C 1.926 178.042 176.094 0.037 0.000 1.051 114 V CA 2.055 64.303 62.300 -0.087 0.000 1.036 114 V CB -0.507 31.212 31.823 -0.174 0.000 0.654 114 V HN 0.102 nan 8.190 nan 0.000 0.451 115 F N -0.165 119.778 119.950 -0.012 0.000 2.134 115 F HA -0.066 4.460 4.527 -0.000 0.000 0.299 115 F C 2.200 177.980 175.800 -0.033 0.000 1.097 115 F CA 0.850 58.840 58.000 -0.016 0.000 1.264 115 F CB -0.888 38.103 39.000 -0.016 0.000 1.001 115 F HN 0.096 nan 8.300 nan 0.000 0.479 116 I N -0.412 120.247 120.570 0.149 0.000 2.252 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 116 I C 2.591 178.694 176.117 -0.023 0.000 1.102 116 I CA 1.161 62.480 61.300 0.030 0.000 1.385 116 I CB -0.730 37.266 38.000 -0.008 0.000 1.064 116 I HN 0.046 nan 8.210 nan 0.000 0.414 117 A N 0.614 123.431 122.820 -0.003 0.000 1.933 117 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 117 A C 2.174 179.762 177.584 0.006 0.000 1.175 117 A CA 1.754 53.781 52.037 -0.016 0.000 0.628 117 A CB -0.574 18.432 19.000 0.010 0.000 0.814 117 A HN 0.471 nan 8.150 nan 0.000 0.444 118 E N -0.193 120.039 120.200 0.054 0.000 2.072 118 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 118 E C 1.340 177.968 176.600 0.047 0.000 0.985 118 E CA 1.124 57.567 56.400 0.070 0.000 0.801 118 E CB -0.210 29.561 29.700 0.118 0.000 0.750 118 E HN 0.507 nan 8.360 nan 0.000 0.452 119 D N 0.472 120.886 120.400 0.023 0.000 2.178 119 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 119 D C 1.647 177.905 176.300 -0.070 0.000 0.974 119 D CA 0.849 54.849 54.000 0.001 0.000 0.841 119 D CB 0.110 40.900 40.800 -0.017 0.000 0.953 119 D HN 0.168 nan 8.370 nan 0.000 0.478 120 L N -0.791 120.305 121.223 -0.210 0.000 2.607 120 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 120 L C 1.185 177.976 176.870 -0.133 0.000 1.123 120 L CA 0.097 54.612 54.840 -0.540 0.000 0.890 120 L CB 0.072 41.684 42.059 -0.745 0.000 1.103 120 L HN 0.022 nan 8.230 nan 0.000 0.468 121 G N 1.256 110.063 108.800 0.011 0.000 2.273 121 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 121 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 121 G C 0.229 175.151 174.900 0.037 0.000 1.047 121 G CA 0.371 45.521 45.100 0.083 0.000 0.869 121 G HN 0.510 nan 8.290 nan 0.000 0.502 122 C N -2.639 116.644 119.300 -0.027 0.000 2.710 122 C HA 0.919 5.379 4.460 -0.000 0.000 0.367 122 C C 0.908 175.902 174.990 0.006 0.000 1.315 122 C CA -1.599 57.366 59.018 -0.089 0.000 1.764 122 C CB 0.744 28.407 27.740 -0.130 0.000 2.182 122 C HN 0.502 nan 8.230 nan 0.000 0.491 126 D N 0.007 120.435 120.400 0.047 0.000 2.349 126 D HA 0.183 4.823 4.640 -0.000 0.000 0.214 126 D C -0.159 176.131 176.300 -0.017 0.000 1.063 126 D CA 0.428 54.434 54.000 0.009 0.000 0.847 126 D CB 1.416 42.203 40.800 -0.021 0.000 0.933 126 D HN 0.045 nan 8.370 nan 0.000 0.513 127 V N 1.227 121.133 119.914 -0.013 0.000 2.483 127 V HA 0.356 4.476 4.120 -0.000 0.000 0.297 127 V C -0.441 175.642 176.094 -0.018 0.000 1.027 127 V CA -0.933 61.351 62.300 -0.028 0.000 0.855 127 V CB 2.020 33.822 31.823 -0.035 0.000 0.995 127 V HN -0.094 nan 8.190 nan 0.000 0.424 128 N N 3.028 121.717 118.700 -0.018 0.000 2.238 128 N HA 0.794 5.534 4.740 -0.000 0.000 0.302 128 N C -1.542 173.960 175.510 -0.013 0.000 1.072 128 N CA -0.356 52.686 53.050 -0.012 0.000 0.792 128 N CB 2.283 40.767 38.487 -0.006 0.000 1.425 128 N HN 0.389 nan 8.380 nan 0.000 0.478 129 V N 2.394 122.301 119.914 -0.012 0.000 2.709 129 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 129 V C -0.530 175.560 176.094 -0.006 0.000 1.062 129 V CA -0.741 61.554 62.300 -0.009 0.000 0.901 129 V CB 1.733 33.550 31.823 -0.010 0.000 1.003 129 V HN 0.840 nan 8.190 nan 0.000 0.425 130 K N 2.950 123.348 120.400 -0.003 0.000 2.430 130 K HA 1.015 5.335 4.320 -0.000 0.000 0.268 130 K C -1.047 175.553 176.600 -0.001 0.000 1.043 130 K CA -0.926 55.360 56.287 -0.002 0.000 0.899 130 K CB 2.747 35.248 32.500 0.001 0.000 1.472 130 K HN 0.892 nan 8.250 nan 0.000 0.451 131 A N 0.133 122.953 122.820 -0.001 0.000 2.587 131 A HA 0.736 5.056 4.320 -0.000 0.000 0.293 131 A C -1.325 176.258 177.584 -0.002 0.000 1.087 131 A CA -0.554 51.482 52.037 -0.002 0.000 0.692 131 A CB 2.113 21.111 19.000 -0.004 0.000 1.291 131 A HN 0.720 nan 8.150 nan 0.000 0.407 132 T N -0.244 114.307 114.554 -0.004 0.000 2.868 132 T HA 0.706 5.056 4.350 -0.000 0.000 0.306 132 T C -0.091 174.602 174.700 -0.012 0.000 1.224 132 T CA 0.369 62.466 62.100 -0.006 0.000 1.012 132 T CB 1.450 70.316 68.868 -0.002 0.000 1.221 132 T HN 1.701 nan 8.240 nan 0.000 0.499 133 T N -0.442 114.104 114.554 -0.012 0.000 2.897 133 T HA 0.521 4.871 4.350 -0.000 0.000 0.278 133 T C 0.979 175.663 174.700 -0.026 0.000 0.981 133 T CA 0.057 62.146 62.100 -0.018 0.000 0.973 133 T CB 1.001 69.863 68.868 -0.009 0.000 1.092 133 T HN 0.762 nan 8.240 nan 0.000 0.543 134 T N -1.683 112.848 114.554 -0.039 0.000 3.243 134 T HA 0.264 4.614 4.350 -0.000 0.000 0.264 134 T C -0.055 174.628 174.700 -0.028 0.000 1.000 134 T CA -0.594 61.481 62.100 -0.043 0.000 0.901 134 T CB -0.576 68.246 68.868 -0.077 0.000 1.083 134 T HN 0.739 nan 8.240 nan 0.000 0.559 135 E N 2.034 122.224 120.200 -0.017 0.000 2.297 135 E HA -0.195 4.155 4.350 -0.000 0.000 0.228 135 E C 0.167 176.764 176.600 -0.005 0.000 1.213 135 E CA 0.555 56.950 56.400 -0.008 0.000 0.712 135 E CB -1.470 28.226 29.700 -0.007 0.000 1.202 135 E HN 0.616 nan 8.360 nan 0.000 0.376 136 K N -2.613 117.785 120.400 -0.004 0.000 3.349 136 K HA -0.210 4.110 4.320 -0.000 0.000 0.310 136 K C 0.525 177.126 176.600 0.001 0.000 1.267 136 K CA 1.131 57.421 56.287 0.004 0.000 0.920 136 K CB -1.748 30.759 32.500 0.011 0.000 1.240 136 K HN 0.419 nan 8.250 nan 0.000 0.453 137 L N 0.385 121.600 121.223 -0.013 0.000 2.360 137 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 137 L C 1.338 178.186 176.870 -0.036 0.000 1.057 137 L CA 0.302 55.135 54.840 -0.013 0.000 0.803 137 L CB 1.473 43.523 42.059 -0.014 0.000 1.207 137 L HN 0.383 nan 8.230 nan 0.000 0.445 138 G N 1.318 110.113 108.800 -0.009 0.000 2.796 138 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 138 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 138 G C 0.080 174.980 174.900 -0.001 0.000 1.381 138 G CA 0.340 45.433 45.100 -0.011 0.000 0.867 138 G HN 0.858 nan 8.290 nan 0.000 0.552 139 F N -0.496 119.482 119.950 0.046 0.000 2.171 139 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 139 F C 2.716 178.554 175.800 0.063 0.000 1.090 139 F CA 2.352 60.382 58.000 0.051 0.000 1.293 139 F CB -1.229 37.794 39.000 0.038 0.000 1.013 139 F HN 0.826 nan 8.300 nan 0.000 0.486 140 T N -1.883 112.275 114.554 -0.659 0.000 2.777 140 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 140 T C 2.261 176.918 174.700 -0.071 0.000 1.040 140 T CA 0.993 62.906 62.100 -0.312 0.000 1.141 140 T CB -1.491 67.137 68.868 -0.399 0.000 0.868 140 T HN 0.401 nan 8.240 nan 0.000 0.444 141 G N 1.441 110.188 108.800 -0.088 0.000 2.432 141 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 141 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 141 G C 1.814 176.737 174.900 0.038 0.000 1.135 141 G CA 0.143 45.234 45.100 -0.015 0.000 0.767 141 G HN 0.526 nan 8.290 nan 0.000 0.550 142 R N 0.067 120.605 120.500 0.062 0.000 2.323 142 R HA 0.184 4.524 4.340 -0.000 0.000 0.198 142 R C 1.649 178.032 176.300 0.138 0.000 0.988 142 R CA 0.426 56.583 56.100 0.094 0.000 1.041 142 R CB 0.027 30.390 30.300 0.106 0.000 0.926 142 R HN 0.368 nan 8.270 nan 0.000 0.476 143 G N 1.672 110.583 108.800 0.185 0.000 2.176 143 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 143 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 143 G C 0.384 175.555 174.900 0.452 0.000 1.024 143 G CA 0.430 45.710 45.100 0.301 0.000 0.755 143 G HN 0.464 nan 8.290 nan 0.000 0.507 144 E N -0.695 119.742 120.200 0.396 0.000 2.299 144 E HA 0.386 4.736 4.350 -0.000 0.000 0.193 144 E C 1.547 178.347 176.600 0.332 0.000 0.998 144 E CA 0.650 57.282 56.400 0.387 0.000 0.851 144 E CB 0.373 30.247 29.700 0.289 0.000 0.795 144 E HN 0.892 nan 8.360 nan 0.000 0.492 145 G N 0.125 109.041 108.800 0.193 0.000 2.489 145 G HA2 0.525 4.485 3.960 -0.000 0.000 0.305 145 G HA3 0.525 4.485 3.960 -0.000 0.000 0.305 145 G C -1.694 173.029 174.900 -0.294 0.000 1.311 145 G CA -0.908 43.995 45.100 -0.327 0.000 0.813 145 G HN -0.019 nan 8.290 nan 0.000 0.480 146 I N 0.382 120.756 120.570 -0.326 0.000 2.608 146 I HA 0.683 4.853 4.170 -0.000 0.000 0.295 146 I C 0.273 176.333 176.117 -0.094 0.000 1.049 146 I CA -0.945 60.241 61.300 -0.190 0.000 1.063 146 I CB 2.206 40.058 38.000 -0.246 0.000 1.248 146 I HN 0.808 nan 8.210 nan 0.000 0.424 147 A N 4.028 126.799 122.820 -0.083 0.000 2.386 147 A HA 0.852 5.172 4.320 -0.000 0.000 0.308 147 A C -1.414 176.077 177.584 -0.154 0.000 1.128 147 A CA -0.503 51.447 52.037 -0.146 0.000 0.789 147 A CB 1.926 20.926 19.000 0.002 0.000 1.325 147 A HN 0.794 nan 8.150 nan 0.000 0.437 148 C N 0.324 119.468 119.300 -0.259 0.000 2.782 148 C HA 0.681 5.141 4.460 -0.000 0.000 0.328 148 C C -1.157 173.804 174.990 -0.048 0.000 1.145 148 C CA -0.446 58.503 59.018 -0.116 0.000 1.358 148 C CB 0.912 28.580 27.740 -0.120 0.000 1.841 148 C HN 0.897 nan 8.230 nan 0.000 0.477 149 E N 2.378 122.632 120.200 0.089 0.000 2.221 149 E HA 0.761 5.111 4.350 -0.000 0.000 0.268 149 E C -0.596 176.011 176.600 0.010 0.000 0.933 149 E CA -0.462 56.018 56.400 0.134 0.000 0.809 149 E CB 2.234 32.072 29.700 0.229 0.000 1.190 149 E HN 0.896 nan 8.360 nan 0.000 0.406 150 A N 1.066 123.839 122.820 -0.078 0.000 2.572 150 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 150 A C -0.914 176.634 177.584 -0.060 0.000 1.072 150 A CA -0.697 51.306 52.037 -0.056 0.000 0.691 150 A CB 1.510 20.472 19.000 -0.063 0.000 1.291 150 A HN 0.365 nan 8.150 nan 0.000 0.404 151 V N -2.314 117.599 119.914 -0.001 0.000 3.040 151 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 151 V C -0.203 175.895 176.094 0.007 0.000 1.115 151 V CA -0.327 61.992 62.300 0.032 0.000 0.998 151 V CB 1.229 33.095 31.823 0.072 0.000 1.042 151 V HN 2.402 nan 8.190 nan 0.000 0.433 152 A N 2.685 125.512 122.820 0.012 0.000 2.572 152 A HA 0.916 5.236 4.320 -0.000 0.000 0.295 152 A C -1.824 175.764 177.584 0.008 0.000 1.072 152 A CA -0.610 51.425 52.037 -0.004 0.000 0.691 152 A CB 1.920 20.910 19.000 -0.017 0.000 1.291 152 A HN 1.271 nan 8.150 nan 0.000 0.404 153 L N 1.585 122.814 121.223 0.010 0.000 2.356 153 L HA 0.686 5.026 4.340 -0.000 0.000 0.277 153 L C -0.861 176.033 176.870 0.041 0.000 0.996 153 L CA -0.174 54.680 54.840 0.022 0.000 0.822 153 L CB 1.392 43.467 42.059 0.027 0.000 1.256 153 L HN 0.708 nan 8.230 nan 0.000 0.413 154 L N 4.681 125.931 121.223 0.045 0.000 2.322 154 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 154 L C -0.661 176.301 176.870 0.153 0.000 1.012 154 L CA -0.810 54.092 54.840 0.103 0.000 0.815 154 L CB 2.082 44.136 42.059 -0.009 0.000 1.295 154 L HN 0.461 nan 8.230 nan 0.000 0.438 155 I N 1.265 121.965 120.570 0.216 0.000 2.569 155 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 155 I C -0.380 175.873 176.117 0.225 0.000 1.028 155 I CA -0.431 60.979 61.300 0.183 0.000 1.082 155 I CB 2.187 40.258 38.000 0.119 0.000 1.264 155 I HN 0.543 nan 8.210 nan 0.000 0.429 156 K N 0.000 120.488 120.400 0.147 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.289 56.287 0.004 0.000 0.838 156 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543