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 1nqv_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 Q N 4.326 124.127 119.800 0.002 0.000 2.288 2 Q HA 0.570 4.910 4.340 -0.000 0.000 0.258 2 Q C -1.083 174.913 176.000 -0.006 0.000 0.957 2 Q CA 0.166 55.952 55.803 -0.028 0.000 0.919 2 Q CB 1.359 30.111 28.738 0.024 0.000 1.185 2 Q HN 0.540 nan 8.270 nan 0.000 0.408 3 I N 2.938 123.449 120.570 -0.097 0.000 2.436 3 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 3 I C -1.173 174.873 176.117 -0.119 0.000 1.010 3 I CA -0.857 60.426 61.300 -0.028 0.000 1.098 3 I CB 1.096 39.084 38.000 -0.021 0.000 1.266 3 I HN 0.527 nan 8.210 nan 0.000 0.434 4 Y N 4.713 125.013 120.300 0.001 0.000 2.364 4 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 4 Y C -0.002 175.908 175.900 0.017 0.000 0.975 4 Y CA -0.595 57.507 58.100 0.002 0.000 1.089 4 Y CB 1.830 40.284 38.460 -0.010 0.000 1.192 4 Y HN 0.552 nan 8.280 nan 0.000 0.454 5 E N 0.754 121.054 120.200 0.166 0.000 2.430 5 E HA 0.742 5.092 4.350 -0.000 0.000 0.279 5 E C -1.221 175.445 176.600 0.111 0.000 1.003 5 E CA -1.503 54.971 56.400 0.124 0.000 0.801 5 E CB 1.870 31.618 29.700 0.079 0.000 1.313 5 E HN 0.702 nan 8.360 nan 0.000 0.459 6 G N 1.192 110.050 108.800 0.098 0.000 2.372 6 G HA2 0.421 4.381 3.960 -0.000 0.000 0.323 6 G HA3 0.421 4.381 3.960 -0.000 0.000 0.323 6 G C -0.409 174.528 174.900 0.061 0.000 1.152 6 G CA -0.829 44.323 45.100 0.086 0.000 0.906 6 G HN 0.576 nan 8.290 nan 0.000 0.460 7 K N 0.951 121.385 120.400 0.057 0.000 2.140 7 K HA 0.368 4.688 4.320 -0.000 0.000 0.237 7 K C -0.021 176.607 176.600 0.046 0.000 1.045 7 K CA -0.697 55.621 56.287 0.051 0.000 0.896 7 K CB 1.053 33.584 32.500 0.051 0.000 1.122 7 K HN 0.319 nan 8.250 nan 0.000 0.503 8 L N 0.716 121.973 121.223 0.057 0.000 2.857 8 L HA 0.105 4.445 4.340 -0.000 0.000 0.249 8 L C 0.104 177.044 176.870 0.116 0.000 1.172 8 L CA -0.463 54.401 54.840 0.040 0.000 0.980 8 L CB 0.503 42.597 42.059 0.058 0.000 1.299 8 L HN 0.765 nan 8.230 nan 0.000 0.535 9 T N -2.199 112.422 114.554 0.110 0.000 2.806 9 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 9 T C 0.655 175.419 174.700 0.106 0.000 0.966 9 T CA -0.364 61.809 62.100 0.122 0.000 1.060 9 T CB 2.470 71.389 68.868 0.085 0.000 0.927 9 T HN 0.128 nan 8.240 nan 0.000 0.485 10 A N 1.915 124.812 122.820 0.128 0.000 2.545 10 A HA 0.330 4.650 4.320 -0.000 0.000 0.277 10 A C 0.623 178.280 177.584 0.123 0.000 1.301 10 A CA -0.563 51.566 52.037 0.153 0.000 0.935 10 A CB -0.518 18.602 19.000 0.201 0.000 1.093 10 A HN 0.945 nan 8.150 nan 0.000 0.519 11 E N 0.167 120.416 120.200 0.083 0.000 2.480 11 E HA 0.283 4.633 4.350 -0.000 0.000 0.258 11 E C 1.271 177.893 176.600 0.036 0.000 0.984 11 E CA 0.897 57.331 56.400 0.056 0.000 0.930 11 E CB -0.062 29.663 29.700 0.042 0.000 0.936 11 E HN 0.810 nan 8.360 nan 0.000 0.466 12 G N 3.804 112.618 108.800 0.024 0.000 2.205 12 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.261 12 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.261 12 G C 0.211 175.082 174.900 -0.049 0.000 0.980 12 G CA 0.313 45.409 45.100 -0.006 0.000 0.632 12 G HN 0.489 nan 8.290 nan 0.000 0.533 13 L N 0.149 121.337 121.223 -0.058 0.000 2.395 13 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 13 L C 0.901 177.547 176.870 -0.374 0.000 1.133 13 L CA -0.575 54.116 54.840 -0.249 0.000 0.812 13 L CB 0.950 42.852 42.059 -0.261 0.000 1.125 13 L HN 0.132 nan 8.230 nan 0.000 0.452 14 R N 2.461 122.610 120.500 -0.585 0.000 2.439 14 R HA 0.576 4.916 4.340 -0.000 0.000 0.310 14 R C -1.497 174.424 176.300 -0.633 0.000 0.955 14 R CA -0.395 55.456 56.100 -0.415 0.000 0.853 14 R CB 1.542 31.716 30.300 -0.211 0.000 1.171 14 R HN 0.270 nan 8.270 nan 0.000 0.449 15 F N 0.159 120.089 119.950 -0.033 0.000 2.522 15 F HA 0.589 5.116 4.527 -0.000 0.000 0.324 15 F C 0.969 176.748 175.800 -0.034 0.000 1.077 15 F CA -0.981 56.994 58.000 -0.042 0.000 0.944 15 F CB 2.165 41.133 39.000 -0.054 0.000 1.175 15 F HN 0.519 nan 8.300 nan 0.000 0.468 16 G N 2.535 111.421 108.800 0.145 0.000 2.372 16 G HA2 0.692 4.652 3.960 -0.000 0.000 0.323 16 G HA3 0.692 4.652 3.960 -0.000 0.000 0.323 16 G C -1.146 173.798 174.900 0.073 0.000 1.152 16 G CA -0.522 44.624 45.100 0.077 0.000 0.906 16 G HN 0.574 nan 8.290 nan 0.000 0.460 17 I N 1.945 122.542 120.570 0.046 0.000 2.436 17 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 17 I C -0.583 175.542 176.117 0.014 0.000 1.010 17 I CA -0.977 60.335 61.300 0.020 0.000 1.098 17 I CB 2.448 40.452 38.000 0.007 0.000 1.266 17 I HN 0.056 nan 8.210 nan 0.000 0.434 18 V N 5.640 125.558 119.914 0.006 0.000 2.357 18 V HA 0.690 4.810 4.120 -0.000 0.000 0.284 18 V C 0.087 176.184 176.094 0.005 0.000 1.018 18 V CA -0.436 61.868 62.300 0.006 0.000 0.841 18 V CB 1.384 33.208 31.823 0.002 0.000 0.991 18 V HN 0.813 nan 8.190 nan 0.000 0.437 19 A N 3.924 126.753 122.820 0.015 0.000 2.330 19 A HA 0.819 5.139 4.320 -0.000 0.000 0.313 19 A C 0.145 177.755 177.584 0.043 0.000 1.124 19 A CA -0.521 51.529 52.037 0.023 0.000 0.774 19 A CB 1.396 20.411 19.000 0.026 0.000 1.198 19 A HN 0.888 nan 8.150 nan 0.000 0.465 20 S N 1.953 117.687 115.700 0.056 0.000 2.617 20 S HA 0.432 4.902 4.470 -0.000 0.000 0.269 20 S C 0.704 175.378 174.600 0.123 0.000 1.292 20 S CA -0.683 57.573 58.200 0.092 0.000 1.010 20 S CB 1.246 64.510 63.200 0.106 0.000 0.944 20 S HN 0.708 nan 8.310 nan 0.000 0.536 21 R N -0.652 119.936 120.500 0.146 0.000 2.223 21 R HA 0.230 4.570 4.340 -0.000 0.000 0.198 21 R C -0.056 176.365 176.300 0.202 0.000 0.984 21 R CA -0.078 56.109 56.100 0.144 0.000 1.018 21 R CB -0.061 30.286 30.300 0.079 0.000 0.945 21 R HN 0.628 nan 8.270 nan 0.000 0.479 22 F N 3.139 123.147 119.950 0.097 0.000 2.608 22 F HA -0.084 4.443 4.527 -0.000 0.000 0.380 22 F C 0.448 176.306 175.800 0.098 0.000 1.083 22 F CA 0.535 58.597 58.000 0.104 0.000 1.266 22 F CB 0.383 39.441 39.000 0.095 0.000 1.076 22 F HN 0.175 nan 8.300 nan 0.000 0.574 23 N N 3.364 122.142 118.700 0.130 0.000 2.758 23 N HA -0.290 4.450 4.740 -0.000 0.000 0.248 23 N C 1.139 176.673 175.510 0.040 0.000 1.076 23 N CA 1.128 54.241 53.050 0.105 0.000 0.696 23 N CB -1.493 37.130 38.487 0.227 0.000 0.979 23 N HN 0.856 nan 8.380 nan 0.000 0.550 24 H N -1.124 117.954 119.070 0.013 0.000 2.456 24 H HA 0.034 4.590 4.556 -0.000 0.000 0.296 24 H C 1.690 177.025 175.328 0.013 0.000 1.079 24 H CA 1.449 57.507 56.048 0.017 0.000 1.322 24 H CB -0.144 29.619 29.762 0.001 0.000 1.388 24 H HN 0.368 nan 8.280 nan 0.000 0.538 25 A N 1.529 123.900 122.820 -0.748 0.000 2.019 25 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 25 A C 2.686 180.165 177.584 -0.175 0.000 1.164 25 A CA 1.137 52.883 52.037 -0.487 0.000 0.644 25 A CB -0.520 18.234 19.000 -0.410 0.000 0.805 25 A HN 0.424 nan 8.150 nan 0.000 0.449 26 L N -1.496 119.663 121.223 -0.108 0.000 2.200 26 L HA -0.009 4.331 4.340 -0.000 0.000 0.200 26 L C 2.392 179.263 176.870 0.001 0.000 1.072 26 L CA 0.379 55.198 54.840 -0.034 0.000 0.787 26 L CB -0.524 41.529 42.059 -0.011 0.000 0.957 26 L HN 0.157 nan 8.230 nan 0.000 0.459 27 V N 0.352 120.280 119.914 0.024 0.000 2.324 27 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 27 V C 2.071 178.192 176.094 0.046 0.000 1.060 27 V CA 2.004 64.331 62.300 0.045 0.000 1.042 27 V CB -0.581 31.290 31.823 0.080 0.000 0.650 27 V HN 0.434 nan 8.190 nan 0.000 0.450 28 D N -0.225 120.211 120.400 0.059 0.000 2.182 28 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 28 D C 2.372 178.697 176.300 0.043 0.000 0.986 28 D CA 0.924 54.963 54.000 0.064 0.000 0.847 28 D CB -0.269 40.587 40.800 0.095 0.000 0.942 28 D HN 0.353 nan 8.370 nan 0.000 0.467 29 R N 0.283 120.800 120.500 0.028 0.000 2.090 29 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 29 R C 2.582 178.907 176.300 0.041 0.000 1.110 29 R CA 0.262 56.379 56.100 0.029 0.000 0.973 29 R CB -0.907 29.402 30.300 0.015 0.000 0.869 29 R HN 0.321 nan 8.270 nan 0.000 0.440 30 L N 0.417 121.661 121.223 0.035 0.000 2.046 30 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 30 L C 2.477 179.370 176.870 0.038 0.000 1.077 30 L CA 0.999 55.861 54.840 0.037 0.000 0.747 30 L CB -0.684 41.384 42.059 0.015 0.000 0.896 30 L HN -0.090 nan 8.230 nan 0.000 0.432 31 V N -0.049 119.884 119.914 0.032 0.000 2.358 31 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 31 V C 2.365 178.479 176.094 0.033 0.000 1.047 31 V CA 1.703 64.017 62.300 0.025 0.000 1.035 31 V CB -0.489 31.351 31.823 0.028 0.000 0.658 31 V HN 0.441 nan 8.190 nan 0.000 0.452 32 E N 0.444 120.672 120.200 0.048 0.000 2.085 32 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 32 E C 2.330 178.987 176.600 0.096 0.000 0.994 32 E CA 1.366 57.802 56.400 0.060 0.000 0.801 32 E CB -0.523 29.211 29.700 0.057 0.000 0.743 32 E HN 0.642 nan 8.360 nan 0.000 0.453 33 G N 0.905 109.783 108.800 0.129 0.000 2.402 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G C 1.674 176.681 174.900 0.178 0.000 1.162 33 G CA 0.774 46.040 45.100 0.275 0.000 0.777 33 G HN 0.348 nan 8.290 nan 0.000 0.539 34 A N 0.876 123.717 122.820 0.035 0.000 1.877 34 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 34 A C 2.402 179.894 177.584 -0.153 0.000 1.186 34 A CA 1.352 53.325 52.037 -0.108 0.000 0.620 34 A CB -0.383 18.560 19.000 -0.095 0.000 0.822 34 A HN 0.370 nan 8.150 nan 0.000 0.443 35 I N -0.395 120.137 120.570 -0.063 0.000 2.252 35 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 35 I C 2.296 178.389 176.117 -0.041 0.000 1.102 35 I CA 1.810 63.077 61.300 -0.055 0.000 1.385 35 I CB -0.430 37.566 38.000 -0.007 0.000 1.064 35 I HN 0.400 nan 8.210 nan 0.000 0.414 36 D N 0.357 120.771 120.400 0.023 0.000 2.097 36 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 36 D C 2.323 178.642 176.300 0.032 0.000 0.989 36 D CA 1.349 55.401 54.000 0.085 0.000 0.827 36 D CB -0.177 40.751 40.800 0.213 0.000 0.966 36 D HN 0.384 nan 8.370 nan 0.000 0.456 37 C N -0.297 118.881 119.300 -0.203 0.000 2.413 37 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 37 C C 2.773 177.615 174.990 -0.246 0.000 1.236 37 C CA 0.627 59.310 59.018 -0.558 0.000 1.735 37 C CB -1.414 25.500 27.740 -1.377 0.000 2.031 37 C HN 0.436 nan 8.230 nan 0.000 0.474 38 I N 0.320 120.708 120.570 -0.304 0.000 2.142 38 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 38 I C 2.534 178.622 176.117 -0.049 0.000 1.078 38 I CA 1.725 62.872 61.300 -0.255 0.000 1.343 38 I CB -0.501 37.303 38.000 -0.327 0.000 1.046 38 I HN 0.199 nan 8.210 nan 0.000 0.405 39 V N 0.645 120.545 119.914 -0.023 0.000 2.358 39 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 39 V C 2.378 178.490 176.094 0.030 0.000 1.047 39 V CA 1.779 64.091 62.300 0.020 0.000 1.035 39 V CB -0.675 31.161 31.823 0.021 0.000 0.658 39 V HN 0.359 nan 8.190 nan 0.000 0.452 40 R N -1.068 119.450 120.500 0.029 0.000 2.307 40 R HA -0.011 4.329 4.340 -0.000 0.000 0.199 40 R C 1.592 177.835 176.300 -0.094 0.000 1.000 40 R CA 0.508 56.602 56.100 -0.010 0.000 1.023 40 R CB -0.167 30.140 30.300 0.011 0.000 0.908 40 R HN 0.615 nan 8.270 nan 0.000 0.473 41 H N -1.063 117.985 119.070 -0.037 0.000 2.526 41 H HA 0.150 4.706 4.556 -0.000 0.000 0.274 41 H C 1.149 176.475 175.328 -0.002 0.000 0.999 41 H CA 0.757 56.785 56.048 -0.033 0.000 1.157 41 H CB 0.843 30.550 29.762 -0.092 0.000 1.407 41 H HN 0.421 nan 8.280 nan 0.000 0.568 42 G N -0.538 108.312 108.800 0.084 0.000 2.179 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 42 G C 0.775 175.724 174.900 0.081 0.000 0.990 42 G CA -0.154 44.988 45.100 0.069 0.000 0.646 42 G HN 0.698 nan 8.290 nan 0.000 0.517 43 G N -0.131 108.732 108.800 0.105 0.000 2.503 43 G HA2 0.550 4.510 3.960 -0.000 0.000 0.257 43 G HA3 0.550 4.510 3.960 -0.000 0.000 0.257 43 G C 0.168 175.123 174.900 0.092 0.000 1.214 43 G CA -0.512 44.669 45.100 0.135 0.000 0.839 43 G HN 0.468 nan 8.290 nan 0.000 0.559 44 R N 0.393 120.945 120.500 0.086 0.000 2.404 44 R HA 0.182 4.522 4.340 -0.000 0.000 0.291 44 R C 1.089 177.428 176.300 0.065 0.000 1.025 44 R CA -0.341 55.795 56.100 0.060 0.000 0.991 44 R CB 1.451 31.777 30.300 0.043 0.000 1.053 44 R HN 0.805 nan 8.270 nan 0.000 0.479 45 E N 1.371 121.600 120.200 0.047 0.000 2.204 45 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 45 E C 0.596 177.222 176.600 0.043 0.000 0.989 45 E CA 1.406 57.833 56.400 0.044 0.000 0.824 45 E CB -0.012 29.706 29.700 0.031 0.000 0.756 45 E HN 0.591 nan 8.360 nan 0.000 0.477 46 E N 0.685 120.906 120.200 0.036 0.000 2.268 46 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 46 E C 0.763 177.381 176.600 0.031 0.000 0.995 46 E CA 1.155 57.572 56.400 0.029 0.000 0.836 46 E CB -0.041 29.672 29.700 0.021 0.000 0.763 46 E HN 0.307 nan 8.360 nan 0.000 0.491 47 D N -0.145 120.280 120.400 0.043 0.000 2.328 47 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 47 D C -0.054 176.288 176.300 0.070 0.000 1.066 47 D CA 0.212 54.235 54.000 0.039 0.000 0.861 47 D CB 0.281 41.100 40.800 0.032 0.000 0.912 47 D HN 0.200 nan 8.370 nan 0.000 0.521 48 I N 0.625 121.245 120.570 0.082 0.000 2.359 48 I HA 0.132 4.302 4.170 -0.000 0.000 0.294 48 I C 0.119 176.272 176.117 0.059 0.000 0.987 48 I CA -0.166 61.194 61.300 0.100 0.000 1.225 48 I CB 1.806 39.857 38.000 0.085 0.000 1.366 48 I HN -0.361 nan 8.210 nan 0.000 0.466 49 T N 7.234 121.822 114.554 0.056 0.000 2.772 49 T HA 0.409 4.759 4.350 -0.000 0.000 0.288 49 T C -0.531 174.189 174.700 0.035 0.000 0.994 49 T CA -0.359 61.762 62.100 0.035 0.000 0.951 49 T CB 1.066 69.948 68.868 0.024 0.000 0.933 49 T HN 0.207 nan 8.240 nan 0.000 0.447 50 L N 5.697 126.936 121.223 0.027 0.000 2.282 50 L HA 0.707 5.047 4.340 -0.000 0.000 0.288 50 L C -0.961 175.921 176.870 0.019 0.000 1.033 50 L CA -0.403 54.451 54.840 0.023 0.000 0.807 50 L CB 1.091 43.163 42.059 0.021 0.000 1.209 50 L HN 0.398 nan 8.230 nan 0.000 0.423 51 V N 6.032 125.957 119.914 0.018 0.000 2.448 51 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 51 V C 0.001 176.107 176.094 0.020 0.000 1.025 51 V CA -0.685 61.625 62.300 0.017 0.000 0.859 51 V CB 1.612 33.443 31.823 0.014 0.000 0.988 51 V HN 0.714 nan 8.190 nan 0.000 0.431 52 R N 3.113 123.627 120.500 0.022 0.000 2.474 52 R HA 0.823 5.163 4.340 -0.000 0.000 0.295 52 R C -0.720 175.601 176.300 0.035 0.000 0.980 52 R CA -0.561 55.556 56.100 0.029 0.000 0.934 52 R CB 2.069 32.384 30.300 0.025 0.000 1.101 52 R HN 0.650 nan 8.270 nan 0.000 0.469 53 V N -0.187 119.755 119.914 0.047 0.000 3.130 53 V HA 0.452 4.572 4.120 -0.000 0.000 0.310 53 V C -2.502 173.645 176.094 0.088 0.000 1.158 53 V CA -2.235 60.102 62.300 0.061 0.000 1.029 53 V CB 2.395 34.252 31.823 0.056 0.000 1.057 53 V HN 0.450 nan 8.190 nan 0.000 0.436 54 P HA 0.164 nan 4.420 nan 0.000 0.214 54 P C 0.622 178.044 177.300 0.203 0.000 1.163 54 P CA 2.105 65.291 63.100 0.143 0.000 0.883 54 P CB 0.015 31.803 31.700 0.146 0.000 0.788 55 G N -2.915 106.001 108.800 0.193 0.000 2.766 55 G HA2 0.325 4.285 3.960 -0.000 0.000 0.288 55 G HA3 0.325 4.285 3.960 -0.000 0.000 0.288 55 G C 0.544 175.521 174.900 0.127 0.000 1.408 55 G CA -0.124 45.090 45.100 0.191 0.000 0.852 55 G HN -0.207 nan 8.290 nan 0.000 0.487 56 S N -0.631 115.109 115.700 0.068 0.000 2.400 56 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 56 S C 1.593 176.228 174.600 0.057 0.000 1.025 56 S CA 1.315 59.532 58.200 0.029 0.000 0.993 56 S CB -0.297 62.883 63.200 -0.033 0.000 0.808 56 S HN 0.580 nan 8.310 nan 0.000 0.478 57 W N 2.297 123.555 121.300 -0.069 0.000 2.325 57 W HA -0.184 4.476 4.660 -0.000 0.000 0.299 57 W C 0.990 177.499 176.519 -0.017 0.000 1.215 57 W CA 1.547 58.862 57.345 -0.050 0.000 1.244 57 W CB -0.150 29.282 29.460 -0.045 0.000 1.140 57 W HN 0.323 nan 8.180 nan 0.000 0.523 58 E N 0.124 120.381 120.200 0.094 0.000 2.489 58 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 58 E C 1.897 178.475 176.600 -0.037 0.000 1.057 58 E CA 0.344 56.756 56.400 0.020 0.000 0.866 58 E CB -0.379 29.396 29.700 0.124 0.000 0.916 58 E HN 0.304 nan 8.360 nan 0.000 0.500 59 I N 1.231 121.773 120.570 -0.046 0.000 2.179 59 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 59 I C -0.796 175.280 176.117 -0.069 0.000 1.088 59 I CA 1.095 62.370 61.300 -0.041 0.000 1.357 59 I CB -1.114 36.868 38.000 -0.029 0.000 1.051 59 I HN 0.117 nan 8.210 nan 0.000 0.409 60 P HA -0.179 nan 4.420 nan 0.000 0.214 60 P C 2.026 179.267 177.300 -0.100 0.000 1.163 60 P CA 1.217 64.245 63.100 -0.121 0.000 0.883 60 P CB -0.007 31.579 31.700 -0.191 0.000 0.788 61 V N -0.247 119.598 119.914 -0.115 0.000 2.392 61 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 61 V C 2.152 178.221 176.094 -0.041 0.000 1.059 61 V CA 2.470 64.727 62.300 -0.073 0.000 1.051 61 V CB -1.370 30.414 31.823 -0.065 0.000 0.658 61 V HN 0.060 nan 8.190 nan 0.000 0.455 62 A N -0.487 122.313 122.820 -0.032 0.000 1.897 62 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 62 A C 2.410 179.984 177.584 -0.017 0.000 1.181 62 A CA 1.783 53.811 52.037 -0.015 0.000 0.620 62 A CB -0.897 18.101 19.000 -0.004 0.000 0.821 62 A HN 0.765 nan 8.150 nan 0.000 0.443 63 A N -0.289 122.516 122.820 -0.024 0.000 1.940 63 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 63 A C 2.372 179.942 177.584 -0.024 0.000 1.176 63 A CA 1.914 53.938 52.037 -0.021 0.000 0.631 63 A CB -1.354 17.633 19.000 -0.022 0.000 0.814 63 A HN 0.723 nan 8.150 nan 0.000 0.446 64 G N -0.458 108.323 108.800 -0.031 0.000 2.442 64 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 64 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 64 G C 1.381 176.268 174.900 -0.022 0.000 1.141 64 G CA 1.027 46.109 45.100 -0.030 0.000 0.763 64 G HN 0.495 nan 8.290 nan 0.000 0.554 65 E N 0.320 120.510 120.200 -0.018 0.000 2.107 65 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 65 E C 2.684 179.278 176.600 -0.011 0.000 0.982 65 E CA 0.262 56.654 56.400 -0.012 0.000 0.809 65 E CB -0.302 29.394 29.700 -0.008 0.000 0.756 65 E HN 0.418 nan 8.360 nan 0.000 0.459 66 L N 0.377 121.593 121.223 -0.011 0.000 2.072 66 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 66 L C 2.431 179.292 176.870 -0.015 0.000 1.079 66 L CA 1.054 55.888 54.840 -0.009 0.000 0.752 66 L CB -0.455 41.602 42.059 -0.004 0.000 0.906 66 L HN 0.058 nan 8.230 nan 0.000 0.436 67 A N -0.196 122.613 122.820 -0.018 0.000 2.070 67 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 67 A C 2.255 179.826 177.584 -0.021 0.000 1.159 67 A CA 1.154 53.177 52.037 -0.024 0.000 0.656 67 A CB -0.438 18.546 19.000 -0.027 0.000 0.800 67 A HN 0.330 nan 8.150 nan 0.000 0.453 68 R N -0.083 120.407 120.500 -0.017 0.000 2.276 68 R HA 0.028 4.368 4.340 -0.000 0.000 0.203 68 R C -0.027 176.264 176.300 -0.014 0.000 1.017 68 R CA 0.362 56.454 56.100 -0.014 0.000 1.010 68 R CB -0.036 30.257 30.300 -0.012 0.000 0.900 68 R HN 0.395 nan 8.270 nan 0.000 0.469 69 K N 1.192 121.582 120.400 -0.016 0.000 2.379 69 K HA -0.052 4.268 4.320 -0.000 0.000 0.284 69 K C 0.724 177.311 176.600 -0.022 0.000 1.044 69 K CA 0.031 56.307 56.287 -0.017 0.000 0.974 69 K CB 0.979 33.468 32.500 -0.018 0.000 0.962 69 K HN 0.099 nan 8.250 nan 0.000 0.474 70 E N 2.332 122.520 120.200 -0.019 0.000 2.204 70 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 70 E C 0.410 176.992 176.600 -0.030 0.000 0.989 70 E CA 1.344 57.733 56.400 -0.019 0.000 0.824 70 E CB 0.271 29.962 29.700 -0.014 0.000 0.756 70 E HN 0.609 nan 8.360 nan 0.000 0.477 71 D N 0.004 120.384 120.400 -0.033 0.000 2.358 71 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 71 D C 0.154 176.414 176.300 -0.066 0.000 1.123 71 D CA -0.114 53.859 54.000 -0.045 0.000 0.833 71 D CB 0.032 40.811 40.800 -0.035 0.000 0.946 71 D HN 0.036 nan 8.370 nan 0.000 0.505 72 I N 1.499 122.028 120.570 -0.068 0.000 2.362 72 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 72 I C 0.473 176.518 176.117 -0.121 0.000 0.994 72 I CA -0.486 60.758 61.300 -0.093 0.000 1.158 72 I CB 1.938 39.905 38.000 -0.055 0.000 1.315 72 I HN -0.179 nan 8.210 nan 0.000 0.451 73 D N 4.745 125.018 120.400 -0.212 0.000 2.271 73 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 73 D C 0.636 176.832 176.300 -0.173 0.000 0.967 73 D CA 0.740 54.616 54.000 -0.206 0.000 0.867 73 D CB 1.087 41.702 40.800 -0.308 0.000 0.960 73 D HN 0.607 nan 8.370 nan 0.000 0.509 74 A N -0.040 122.690 122.820 -0.150 0.000 2.605 74 A HA 0.529 4.849 4.320 -0.000 0.000 0.294 74 A C -1.358 176.253 177.584 0.045 0.000 1.062 74 A CA -0.583 51.428 52.037 -0.044 0.000 0.682 74 A CB 1.537 20.557 19.000 0.033 0.000 1.278 74 A HN -0.111 nan 8.150 nan 0.000 0.410 75 V N 1.547 121.475 119.914 0.024 0.000 2.555 75 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 75 V C -0.560 175.554 176.094 0.033 0.000 1.038 75 V CA -0.293 62.030 62.300 0.037 0.000 0.887 75 V CB 1.598 33.424 31.823 0.005 0.000 0.991 75 V HN 0.672 nan 8.190 nan 0.000 0.434 76 I N 3.656 124.244 120.570 0.028 0.000 2.362 76 I HA 0.654 4.824 4.170 -0.000 0.000 0.289 76 I C 0.375 176.485 176.117 -0.011 0.000 0.994 76 I CA -0.410 60.887 61.300 -0.006 0.000 1.158 76 I CB 1.699 39.670 38.000 -0.047 0.000 1.315 76 I HN 0.675 nan 8.210 nan 0.000 0.451 77 A N 8.242 131.055 122.820 -0.012 0.000 2.260 77 A HA 0.806 5.126 4.320 -0.000 0.000 0.308 77 A C -0.445 177.091 177.584 -0.080 0.000 1.254 77 A CA -0.306 51.715 52.037 -0.027 0.000 0.874 77 A CB 0.237 19.242 19.000 0.010 0.000 1.153 77 A HN 0.696 nan 8.150 nan 0.000 0.527 78 I N 2.505 123.035 120.570 -0.066 0.000 2.478 78 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 78 I C 0.460 176.544 176.117 -0.054 0.000 1.042 78 I CA -0.259 60.996 61.300 -0.075 0.000 1.067 78 I CB 2.303 40.280 38.000 -0.039 0.000 1.233 78 I HN 0.797 nan 8.210 nan 0.000 0.431 79 G N 4.429 113.180 108.800 -0.081 0.000 2.608 79 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 79 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 79 G C -1.978 172.901 174.900 -0.036 0.000 1.425 79 G CA -0.445 44.635 45.100 -0.034 0.000 0.787 79 G HN 0.248 nan 8.290 nan 0.000 0.484 80 V N 0.644 120.573 119.914 0.026 0.000 2.488 80 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 80 V C -0.532 175.610 176.094 0.081 0.000 1.027 80 V CA -0.424 61.905 62.300 0.048 0.000 0.862 80 V CB 1.303 33.172 31.823 0.076 0.000 1.008 80 V HN 0.602 nan 8.190 nan 0.000 0.428 81 L N 6.164 127.424 121.223 0.063 0.000 2.296 81 L HA 0.649 4.989 4.340 -0.000 0.000 0.286 81 L C -0.653 176.418 176.870 0.334 0.000 1.023 81 L CA -0.216 54.690 54.840 0.110 0.000 0.812 81 L CB 1.710 43.705 42.059 -0.107 0.000 1.223 81 L HN 0.491 nan 8.230 nan 0.000 0.421 82 I N 3.342 124.115 120.570 0.338 0.000 2.465 82 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 82 I C 0.070 176.265 176.117 0.129 0.000 1.014 82 I CA -0.724 60.714 61.300 0.229 0.000 1.093 82 I CB 1.984 40.069 38.000 0.141 0.000 1.267 82 I HN 0.556 nan 8.210 nan 0.000 0.431 83 R N 3.600 123.878 120.500 -0.370 0.000 2.522 83 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 83 R C 0.318 176.524 176.300 -0.157 0.000 1.032 83 R CA 0.215 55.956 56.100 -0.598 0.000 1.049 83 R CB 0.660 30.385 30.300 -0.959 0.000 0.956 83 R HN 0.900 nan 8.270 nan 0.000 0.422 84 G N 1.421 110.208 108.800 -0.022 0.000 2.641 84 G HA2 0.358 4.318 3.960 -0.000 0.000 0.239 84 G HA3 0.358 4.318 3.960 -0.000 0.000 0.239 84 G C 0.388 175.286 174.900 -0.004 0.000 1.402 84 G CA 0.176 45.294 45.100 0.029 0.000 1.046 84 G HN 0.691 nan 8.290 nan 0.000 0.565 85 A N -1.289 121.542 122.820 0.019 0.000 2.067 85 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 85 A C 1.641 179.240 177.584 0.024 0.000 1.156 85 A CA 1.898 53.941 52.037 0.009 0.000 0.683 85 A CB -0.750 18.256 19.000 0.011 0.000 0.808 85 A HN 1.008 nan 8.150 nan 0.000 0.455 86 T N -4.368 110.221 114.554 0.057 0.000 2.937 86 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 86 T C -2.385 172.390 174.700 0.125 0.000 1.012 86 T CA -1.598 60.554 62.100 0.087 0.000 0.997 86 T CB 1.331 70.257 68.868 0.097 0.000 1.136 86 T HN -0.036 nan 8.240 nan 0.000 0.551 87 P HA 0.067 nan 4.420 nan 0.000 0.249 87 P C 1.135 178.552 177.300 0.196 0.000 1.241 87 P CA 0.304 63.474 63.100 0.116 0.000 0.781 87 P CB -0.507 31.258 31.700 0.109 0.000 1.088 88 H N -0.326 118.852 119.070 0.180 0.000 2.325 88 H HA -0.229 4.327 4.556 -0.000 0.000 0.293 88 H C 1.607 177.029 175.328 0.157 0.000 1.106 88 H CA 1.701 57.858 56.048 0.182 0.000 1.247 88 H CB -0.486 29.335 29.762 0.099 0.000 1.359 88 H HN 0.134 nan 8.280 nan 0.000 0.488 89 F N 1.987 121.911 119.950 -0.044 0.000 2.091 89 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 89 F C 2.279 177.994 175.800 -0.142 0.000 1.103 89 F CA 2.100 60.031 58.000 -0.116 0.000 1.228 89 F CB -0.360 38.610 39.000 -0.051 0.000 0.984 89 F HN 0.201 nan 8.300 nan 0.000 0.477 90 D N -0.508 119.915 120.400 0.038 0.000 2.104 90 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 90 D C 2.094 178.187 176.300 -0.346 0.000 0.994 90 D CA 1.997 55.862 54.000 -0.224 0.000 0.830 90 D CB -0.635 39.940 40.800 -0.376 0.000 0.959 90 D HN 0.390 nan 8.370 nan 0.000 0.452 91 Y N 1.152 121.452 120.300 -0.001 0.000 2.242 91 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 91 Y C 2.493 178.413 175.900 0.033 0.000 1.137 91 Y CA 0.308 58.420 58.100 0.020 0.000 1.181 91 Y CB -0.554 37.925 38.460 0.032 0.000 0.989 91 Y HN -0.025 nan 8.280 nan 0.000 0.527 92 I N -0.555 120.035 120.570 0.035 0.000 2.233 92 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 92 I C 2.593 178.669 176.117 -0.068 0.000 1.093 92 I CA 1.089 62.426 61.300 0.062 0.000 1.380 92 I CB -0.698 37.225 38.000 -0.128 0.000 1.067 92 I HN 0.152 nan 8.210 nan 0.000 0.413 93 A N 0.381 123.035 122.820 -0.277 0.000 1.908 93 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 93 A C 2.499 180.004 177.584 -0.132 0.000 1.181 93 A CA 2.356 54.215 52.037 -0.297 0.000 0.627 93 A CB -0.789 17.852 19.000 -0.599 0.000 0.818 93 A HN 0.395 nan 8.150 nan 0.000 0.445 94 S N -0.297 115.341 115.700 -0.102 0.000 2.356 94 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 94 S C 1.902 176.485 174.600 -0.029 0.000 1.032 94 S CA 1.414 59.587 58.200 -0.046 0.000 1.005 94 S CB -0.273 62.926 63.200 -0.001 0.000 0.867 94 S HN 0.592 nan 8.310 nan 0.000 0.449 95 E N 0.672 120.873 120.200 0.002 0.000 2.158 95 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 95 E C 2.215 178.728 176.600 -0.144 0.000 0.982 95 E CA 0.393 56.754 56.400 -0.064 0.000 0.823 95 E CB -0.768 28.898 29.700 -0.057 0.000 0.766 95 E HN 0.347 nan 8.360 nan 0.000 0.468 96 V N 1.632 121.483 119.914 -0.105 0.000 2.307 96 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 96 V C 2.332 178.416 176.094 -0.016 0.000 1.045 96 V CA 2.507 64.756 62.300 -0.085 0.000 1.024 96 V CB -0.451 31.352 31.823 -0.033 0.000 0.651 96 V HN 0.355 nan 8.190 nan 0.000 0.449 97 S N -0.249 115.453 115.700 0.002 0.000 2.368 97 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 97 S C 2.110 176.627 174.600 -0.138 0.000 1.029 97 S CA 1.729 59.878 58.200 -0.085 0.000 0.988 97 S CB -0.612 62.466 63.200 -0.203 0.000 0.838 97 S HN 0.709 nan 8.310 nan 0.000 0.462 98 K N 1.719 122.054 120.400 -0.109 0.000 2.057 98 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 98 K C 2.316 178.858 176.600 -0.097 0.000 1.049 98 K CA 1.373 57.601 56.287 -0.099 0.000 0.931 98 K CB -0.985 31.470 32.500 -0.075 0.000 0.714 98 K HN 0.447 nan 8.250 nan 0.000 0.440 99 G N 1.584 110.318 108.800 -0.110 0.000 2.421 99 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 99 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 99 G C 1.538 176.387 174.900 -0.085 0.000 1.171 99 G CA 0.842 45.873 45.100 -0.114 0.000 0.775 99 G HN 0.225 nan 8.290 nan 0.000 0.543 100 L N 0.700 121.883 121.223 -0.067 0.000 2.012 100 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 100 L C 3.428 180.265 176.870 -0.055 0.000 1.073 100 L CA 1.158 55.975 54.840 -0.037 0.000 0.748 100 L CB -0.438 41.639 42.059 0.030 0.000 0.891 100 L HN 0.312 nan 8.230 nan 0.000 0.431 101 A N 0.115 122.884 122.820 -0.085 0.000 1.902 101 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 101 A C 2.019 179.563 177.584 -0.065 0.000 1.181 101 A CA 2.072 54.055 52.037 -0.090 0.000 0.623 101 A CB -0.811 18.116 19.000 -0.121 0.000 0.818 101 A HN 0.526 nan 8.150 nan 0.000 0.443 102 N N -0.255 118.407 118.700 -0.064 0.000 2.120 102 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 102 N C 1.645 177.130 175.510 -0.043 0.000 1.024 102 N CA 1.258 54.277 53.050 -0.051 0.000 0.852 102 N CB -0.275 38.180 38.487 -0.054 0.000 1.003 102 N HN 0.418 nan 8.380 nan 0.000 0.424 103 L N 0.222 121.417 121.223 -0.047 0.000 2.046 103 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 103 L C 2.616 179.466 176.870 -0.033 0.000 1.077 103 L CA 0.802 55.618 54.840 -0.040 0.000 0.747 103 L CB -0.475 41.559 42.059 -0.043 0.000 0.896 103 L HN 0.192 nan 8.230 nan 0.000 0.432 104 S N 0.023 115.700 115.700 -0.039 0.000 2.368 104 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 104 S C 1.969 176.558 174.600 -0.018 0.000 1.030 104 S CA 1.220 59.396 58.200 -0.040 0.000 0.999 104 S CB -0.157 63.011 63.200 -0.053 0.000 0.844 104 S HN 0.312 nan 8.310 nan 0.000 0.459 105 L N 0.940 122.153 121.223 -0.015 0.000 2.072 105 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 105 L C 2.783 179.654 176.870 0.002 0.000 1.079 105 L CA 1.755 56.595 54.840 0.000 0.000 0.752 105 L CB -0.695 41.358 42.059 -0.010 0.000 0.906 105 L HN 0.479 nan 8.230 nan 0.000 0.436 106 E N 1.024 121.219 120.200 -0.009 0.000 2.051 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 106 E C 2.079 178.678 176.600 -0.001 0.000 0.991 106 E CA 1.221 57.616 56.400 -0.008 0.000 0.799 106 E CB -0.003 29.687 29.700 -0.016 0.000 0.748 106 E HN 0.481 nan 8.360 nan 0.000 0.449 107 L N 0.098 121.320 121.223 -0.002 0.000 2.592 107 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 107 L C 0.359 177.245 176.870 0.026 0.000 1.127 107 L CA -0.032 54.810 54.840 0.004 0.000 0.884 107 L CB -0.063 41.991 42.059 -0.008 0.000 1.065 107 L HN 0.086 nan 8.230 nan 0.000 0.457 108 R N 0.905 121.432 120.500 0.045 0.000 3.264 108 R HA -0.193 4.147 4.340 -0.000 0.000 0.251 108 R C -0.080 176.315 176.300 0.159 0.000 0.971 108 R CA 0.638 56.807 56.100 0.115 0.000 0.658 108 R CB -1.587 28.774 30.300 0.101 0.000 1.095 108 R HN 0.300 nan 8.270 nan 0.000 0.443 109 K N 0.385 120.800 120.400 0.025 0.000 2.525 109 K HA 0.407 4.727 4.320 -0.000 0.000 0.254 109 K C -2.829 173.625 176.600 -0.244 0.000 0.934 109 K CA -2.304 53.918 56.287 -0.108 0.000 0.802 109 K CB 2.229 34.693 32.500 -0.059 0.000 1.295 109 K HN -0.284 nan 8.250 nan 0.000 0.433 110 P HA 0.155 nan 4.420 nan 0.000 0.271 110 P C -0.968 176.231 177.300 -0.168 0.000 1.220 110 P CA 0.117 63.002 63.100 -0.360 0.000 0.768 110 P CB 0.371 31.800 31.700 -0.452 0.000 0.848 111 I N 2.655 123.162 120.570 -0.106 0.000 2.468 111 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 111 I C 0.611 176.724 176.117 -0.006 0.000 1.039 111 I CA -0.596 60.679 61.300 -0.042 0.000 1.074 111 I CB 2.042 40.025 38.000 -0.028 0.000 1.228 111 I HN 0.283 nan 8.210 nan 0.000 0.436 112 T N 1.886 116.449 114.554 0.016 0.000 2.927 112 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 112 T C -0.692 174.087 174.700 0.133 0.000 0.998 112 T CA -0.520 61.613 62.100 0.055 0.000 1.019 112 T CB 2.087 70.963 68.868 0.013 0.000 1.061 112 T HN 0.267 nan 8.240 nan 0.000 0.518 113 F N 1.324 121.253 119.950 -0.036 0.000 2.359 113 F HA 0.632 5.159 4.527 -0.000 0.000 0.369 113 F C 0.504 176.295 175.800 -0.015 0.000 1.084 113 F CA -1.213 56.770 58.000 -0.029 0.000 1.096 113 F CB 0.723 39.706 39.000 -0.028 0.000 1.335 113 F HN 0.849 nan 8.300 nan 0.000 0.457 114 G N 4.932 113.561 108.800 -0.285 0.000 4.098 114 G HA2 0.407 4.367 3.960 -0.000 0.000 0.300 114 G HA3 0.407 4.367 3.960 -0.000 0.000 0.300 114 G C -1.007 173.659 174.900 -0.389 0.000 1.187 114 G CA -0.164 44.778 45.100 -0.263 0.000 0.964 114 G HN 0.357 nan 8.290 nan 0.000 0.559 115 V N 1.824 121.249 119.914 -0.816 0.000 2.383 115 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 115 V C 0.335 176.149 176.094 -0.465 0.000 1.036 115 V CA -0.724 61.200 62.300 -0.627 0.000 0.889 115 V CB 1.362 32.762 31.823 -0.704 0.000 0.985 115 V HN 0.251 nan 8.190 nan 0.000 0.459 116 I N 4.793 125.243 120.570 -0.201 0.000 2.529 116 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 116 I C 0.545 176.658 176.117 -0.007 0.000 1.082 116 I CA 0.291 61.549 61.300 -0.070 0.000 1.406 116 I CB 1.536 39.530 38.000 -0.010 0.000 1.405 116 I HN 0.752 nan 8.210 nan 0.000 0.548 117 T N 3.256 117.857 114.554 0.079 0.000 3.141 117 T HA 0.720 5.070 4.350 -0.000 0.000 0.377 117 T C -0.451 174.456 174.700 0.345 0.000 1.258 117 T CA -0.748 61.469 62.100 0.196 0.000 1.263 117 T CB 0.870 69.806 68.868 0.114 0.000 1.066 117 T HN 0.589 nan 8.240 nan 0.000 0.546 118 A N 1.865 124.885 122.820 0.333 0.000 2.312 118 A HA 0.651 4.971 4.320 -0.000 0.000 0.326 118 A C 0.788 178.366 177.584 -0.010 0.000 1.172 118 A CA -0.721 51.405 52.037 0.148 0.000 0.821 118 A CB 0.761 19.811 19.000 0.082 0.000 1.166 118 A HN 0.612 nan 8.150 nan 0.000 0.493 119 D N 0.412 120.756 120.400 -0.093 0.000 2.234 119 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 119 D C 0.930 177.130 176.300 -0.166 0.000 0.962 119 D CA 2.094 55.957 54.000 -0.229 0.000 0.855 119 D CB 0.198 40.909 40.800 -0.149 0.000 0.951 119 D HN 0.739 nan 8.370 nan 0.000 0.500 120 T N -2.573 111.929 114.554 -0.086 0.000 2.906 120 T HA 0.312 4.662 4.350 -0.000 0.000 0.295 120 T C 0.825 175.508 174.700 -0.029 0.000 1.075 120 T CA -0.855 61.209 62.100 -0.060 0.000 1.005 120 T CB 1.958 70.794 68.868 -0.053 0.000 1.136 120 T HN -0.172 nan 8.240 nan 0.000 0.498 121 L N 0.950 122.162 121.223 -0.018 0.000 2.042 121 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 121 L C 2.529 179.388 176.870 -0.018 0.000 1.076 121 L CA 2.283 57.120 54.840 -0.005 0.000 0.749 121 L CB -0.935 41.122 42.059 -0.003 0.000 0.893 121 L HN 0.992 nan 8.230 nan 0.000 0.432 122 E N -0.946 119.235 120.200 -0.031 0.000 2.085 122 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 122 E C 2.140 178.705 176.600 -0.059 0.000 0.994 122 E CA 1.613 57.986 56.400 -0.044 0.000 0.801 122 E CB -0.165 29.505 29.700 -0.050 0.000 0.743 122 E HN 0.702 nan 8.360 nan 0.000 0.453 123 Q N -0.174 119.592 119.800 -0.058 0.000 2.124 123 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 123 Q C 2.166 178.144 176.000 -0.036 0.000 0.977 123 Q CA 1.406 57.168 55.803 -0.067 0.000 0.850 123 Q CB -0.145 28.566 28.738 -0.044 0.000 0.901 123 Q HN 0.376 nan 8.270 nan 0.000 0.429 124 A N 0.822 123.637 122.820 -0.009 0.000 1.877 124 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 124 A C 2.029 179.611 177.584 -0.004 0.000 1.186 124 A CA 1.173 53.216 52.037 0.010 0.000 0.620 124 A CB -0.627 18.391 19.000 0.030 0.000 0.822 124 A HN 0.314 nan 8.150 nan 0.000 0.443 125 I N -0.369 120.191 120.570 -0.016 0.000 2.208 125 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 125 I C 2.447 178.550 176.117 -0.023 0.000 1.097 125 I CA 1.685 62.973 61.300 -0.021 0.000 1.363 125 I CB -0.530 37.454 38.000 -0.027 0.000 1.051 125 I HN 0.421 nan 8.210 nan 0.000 0.413 126 E N 0.634 120.806 120.200 -0.047 0.000 2.130 126 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 126 E C 1.971 178.579 176.600 0.014 0.000 0.998 126 E CA 1.193 57.558 56.400 -0.059 0.000 0.806 126 E CB -0.059 29.517 29.700 -0.206 0.000 0.738 126 E HN 0.481 nan 8.360 nan 0.000 0.459 127 R N -0.641 119.870 120.500 0.017 0.000 2.362 127 R HA 0.234 4.574 4.340 -0.000 0.000 0.227 127 R C 0.379 176.698 176.300 0.031 0.000 0.905 127 R CA 0.200 56.329 56.100 0.049 0.000 1.067 127 R CB 0.917 31.248 30.300 0.051 0.000 1.078 127 R HN -0.079 nan 8.270 nan 0.000 0.516 128 A N 0.595 123.425 122.820 0.017 0.000 3.154 128 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 128 A C 0.787 178.376 177.584 0.008 0.000 1.093 128 A CA -0.007 52.038 52.037 0.013 0.000 1.006 128 A CB 0.001 19.005 19.000 0.006 0.000 1.084 128 A HN 0.309 nan 8.150 nan 0.000 0.549 129 G N -0.347 108.457 108.800 0.006 0.000 2.148 129 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.203 129 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.203 129 G C 0.547 175.438 174.900 -0.016 0.000 0.993 129 G CA 0.867 45.961 45.100 -0.010 0.000 0.661 129 G HN 1.540 nan 8.290 nan 0.000 0.518 130 T N -2.261 112.291 114.554 -0.003 0.000 2.628 130 T HA 0.552 4.902 4.350 -0.000 0.000 0.223 130 T C 1.796 176.510 174.700 0.022 0.000 0.959 130 T CA 0.666 62.766 62.100 -0.001 0.000 1.113 130 T CB 0.178 69.043 68.868 -0.005 0.000 2.140 130 T HN 0.329 nan 8.240 nan 0.000 0.516 131 K N 0.351 120.780 120.400 0.049 0.000 2.209 131 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 131 K C 1.495 178.227 176.600 0.220 0.000 1.048 131 K CA 1.412 57.766 56.287 0.111 0.000 0.940 131 K CB -0.496 32.081 32.500 0.128 0.000 0.729 131 K HN 0.636 nan 8.250 nan 0.000 0.451 132 H N 0.760 119.817 119.070 -0.021 0.000 2.524 132 H HA 0.195 4.751 4.556 -0.000 0.000 0.299 132 H C 0.595 175.911 175.328 -0.020 0.000 1.074 132 H CA -0.338 55.701 56.048 -0.015 0.000 1.115 132 H CB 0.436 30.196 29.762 -0.003 0.000 1.522 132 H HN 0.494 nan 8.280 nan 0.000 0.543 133 G N 1.880 110.708 108.800 0.047 0.000 2.584 133 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.229 133 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.229 133 G C -0.555 174.347 174.900 0.005 0.000 1.320 133 G CA -0.454 44.637 45.100 -0.016 0.000 0.891 133 G HN 0.441 nan 8.290 nan 0.000 0.573 134 N N 0.334 119.040 118.700 0.011 0.000 2.540 134 N HA 0.304 5.044 4.740 -0.000 0.000 0.275 134 N C 1.077 176.651 175.510 0.108 0.000 1.053 134 N CA -0.683 52.400 53.050 0.054 0.000 0.876 134 N CB 1.288 39.809 38.487 0.057 0.000 1.284 134 N HN 0.434 nan 8.380 nan 0.000 0.518 135 K N 1.841 122.281 120.400 0.068 0.000 2.283 135 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 135 K C 1.597 178.226 176.600 0.048 0.000 1.048 135 K CA 0.863 57.181 56.287 0.051 0.000 0.948 135 K CB -0.286 32.212 32.500 -0.004 0.000 0.742 135 K HN 0.675 nan 8.250 nan 0.000 0.458 136 G N -0.093 108.743 108.800 0.060 0.000 2.402 136 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 136 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 136 G C 1.509 176.450 174.900 0.068 0.000 1.162 136 G CA 0.369 45.492 45.100 0.039 0.000 0.777 136 G HN 0.347 nan 8.290 nan 0.000 0.539 137 W N 1.405 122.678 121.300 -0.046 0.000 2.335 137 W HA -0.044 4.616 4.660 -0.000 0.000 0.311 137 W C 2.717 179.202 176.519 -0.057 0.000 1.213 137 W CA 1.741 59.059 57.345 -0.045 0.000 1.274 137 W CB 0.086 29.536 29.460 -0.018 0.000 1.148 137 W HN 0.334 nan 8.180 nan 0.000 0.498 138 E N -0.416 119.973 120.200 0.315 0.000 2.058 138 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 138 E C 2.258 178.870 176.600 0.021 0.000 0.997 138 E CA 1.465 57.976 56.400 0.185 0.000 0.801 138 E CB -0.634 29.160 29.700 0.157 0.000 0.746 138 E HN 0.297 nan 8.360 nan 0.000 0.450 139 A N 1.261 124.077 122.820 -0.006 0.000 1.969 139 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 139 A C 2.336 179.842 177.584 -0.130 0.000 1.169 139 A CA 1.515 53.524 52.037 -0.046 0.000 0.635 139 A CB -0.510 18.466 19.000 -0.041 0.000 0.810 139 A HN 0.290 nan 8.150 nan 0.000 0.445 140 A N -0.461 122.230 122.820 -0.215 0.000 1.898 140 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 140 A C 2.094 179.408 177.584 -0.450 0.000 1.181 140 A CA 1.609 53.415 52.037 -0.385 0.000 0.620 140 A CB -0.610 18.101 19.000 -0.481 0.000 0.819 140 A HN 0.590 nan 8.150 nan 0.000 0.442 141 L N -0.037 120.909 121.223 -0.462 0.000 2.079 141 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 141 L C 2.671 179.390 176.870 -0.252 0.000 1.081 141 L CA 2.434 56.995 54.840 -0.466 0.000 0.752 141 L CB -0.580 41.240 42.059 -0.398 0.000 0.896 141 L HN 0.389 nan 8.230 nan 0.000 0.433 142 S N -1.018 114.591 115.700 -0.151 0.000 2.382 142 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 142 S C 2.143 176.701 174.600 -0.069 0.000 1.027 142 S CA 1.146 59.301 58.200 -0.076 0.000 0.991 142 S CB -0.378 62.803 63.200 -0.031 0.000 0.823 142 S HN 0.601 nan 8.310 nan 0.000 0.469 143 A N 1.243 124.011 122.820 -0.087 0.000 1.930 143 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 143 A C 2.099 179.756 177.584 0.121 0.000 1.175 143 A CA 1.307 53.346 52.037 0.005 0.000 0.627 143 A CB -0.710 18.303 19.000 0.021 0.000 0.815 143 A HN 0.626 nan 8.150 nan 0.000 0.443 144 I N -0.609 119.957 120.570 -0.006 0.000 2.127 144 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 144 I C 2.595 178.741 176.117 0.049 0.000 1.075 144 I CA 1.965 63.309 61.300 0.072 0.000 1.334 144 I CB -0.315 37.587 38.000 -0.163 0.000 1.040 144 I HN 0.536 nan 8.210 nan 0.000 0.405 145 E N 0.673 120.864 120.200 -0.015 0.000 2.077 145 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 145 E C 2.370 178.999 176.600 0.048 0.000 0.989 145 E CA 1.279 57.687 56.400 0.013 0.000 0.800 145 E CB 0.104 29.803 29.700 -0.002 0.000 0.746 145 E HN 0.271 nan 8.360 nan 0.000 0.452 146 M N 0.340 119.952 119.600 0.020 0.000 2.132 146 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 146 M C 2.431 178.734 176.300 0.004 0.000 1.065 146 M CA 1.402 56.697 55.300 -0.009 0.000 1.122 146 M CB -1.073 31.451 32.600 -0.127 0.000 1.365 146 M HN 0.238 nan 8.290 nan 0.000 0.411 147 A N 0.867 123.691 122.820 0.007 0.000 1.877 147 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 147 A C 2.043 179.677 177.584 0.084 0.000 1.186 147 A CA 1.796 53.841 52.037 0.013 0.000 0.620 147 A CB -0.758 18.219 19.000 -0.037 0.000 0.822 147 A HN 0.471 nan 8.150 nan 0.000 0.443 148 N N -0.189 118.562 118.700 0.086 0.000 2.120 148 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 148 N C 1.666 177.257 175.510 0.135 0.000 1.024 148 N CA 1.577 54.683 53.050 0.092 0.000 0.852 148 N CB -0.597 37.936 38.487 0.077 0.000 1.003 148 N HN 0.445 nan 8.380 nan 0.000 0.424 149 L N 0.230 121.558 121.223 0.175 0.000 2.042 149 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 149 L C 1.794 178.815 176.870 0.251 0.000 1.076 149 L CA 1.574 56.547 54.840 0.222 0.000 0.749 149 L CB -0.809 41.405 42.059 0.258 0.000 0.893 149 L HN -0.050 nan 8.230 nan 0.000 0.432 150 F N 0.340 120.297 119.950 0.012 0.000 2.365 150 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 150 F C 2.308 178.109 175.800 0.002 0.000 1.090 150 F CA 0.922 58.917 58.000 -0.007 0.000 1.408 150 F CB -0.661 38.327 39.000 -0.021 0.000 1.060 150 F HN 0.136 nan 8.300 nan 0.000 0.534 151 K N -0.211 120.275 120.400 0.144 0.000 2.113 151 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 151 K C 2.055 178.686 176.600 0.052 0.000 1.047 151 K CA 1.881 58.214 56.287 0.076 0.000 0.928 151 K CB -0.253 32.286 32.500 0.065 0.000 0.716 151 K HN 0.317 nan 8.250 nan 0.000 0.446 152 S N 0.037 115.783 115.700 0.077 0.000 2.499 152 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 152 S C 1.752 176.378 174.600 0.044 0.000 1.050 152 S CA -0.157 58.112 58.200 0.116 0.000 0.928 152 S CB -0.086 63.250 63.200 0.227 0.000 0.803 152 S HN 0.084 nan 8.310 nan 0.000 0.506 153 L N 1.662 122.804 121.223 -0.134 0.000 2.131 153 L HA 0.370 4.710 4.340 -0.000 0.000 0.206 153 L C 1.071 177.646 176.870 -0.491 0.000 1.087 153 L CA 1.118 55.683 54.840 -0.458 0.000 0.767 153 L CB -0.527 41.158 42.059 -0.623 0.000 0.917 153 L HN 0.200 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.218 120.500 -0.470 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.878 56.100 -0.371 0.000 0.921 154 R CB 0.000 30.166 30.300 -0.224 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535