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 1j3w_1_B DATA FIRST_RESID 2 DATA SEQUENCE VEPSLVLYGA PYERAVEVLE ETLRETGARY ALLIDRKGFV LAHKEALWAP DATA SEQUENCE KPPPLDTLAT LVAGNAAATQ ALAKLLGEAR FQEEVHQGER MGLYVDEAGE DATA SEQUENCE HALLVLVFDE TAPLGKVKLH GKRASEALAR IAEEA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.051 0.000 1.182 2 V CA 0.000 62.360 62.300 0.100 0.000 1.235 2 V CB 0.000 31.934 31.823 0.185 0.000 1.184 3 E N 5.442 125.629 120.200 -0.022 0.000 2.336 3 E HA 0.608 4.958 4.350 0.000 0.000 0.267 3 E C -2.766 173.694 176.600 -0.233 0.000 0.906 3 E CA -2.025 54.245 56.400 -0.217 0.000 0.781 3 E CB 2.561 32.173 29.700 -0.147 0.000 1.261 3 E HN 0.545 nan 8.360 nan 0.000 0.436 4 P HA 0.038 nan 4.420 nan 0.000 0.271 4 P C -0.096 177.174 177.300 -0.049 0.000 1.233 4 P CA -0.030 62.943 63.100 -0.211 0.000 0.789 4 P CB 0.527 32.047 31.700 -0.299 0.000 0.951 5 S N 0.062 115.786 115.700 0.039 0.000 2.720 5 S HA 0.193 4.663 4.470 0.000 0.000 0.222 5 S C 0.385 174.967 174.600 -0.030 0.000 0.958 5 S CA 0.200 58.397 58.200 -0.005 0.000 0.943 5 S CB -0.980 62.255 63.200 0.058 0.000 0.779 5 S HN 0.358 nan 8.310 nan 0.000 0.526 6 L N 0.529 121.748 121.223 -0.007 0.000 2.983 6 L HA 0.355 4.695 4.340 0.000 0.000 0.249 6 L C -2.028 174.858 176.870 0.026 0.000 0.963 6 L CA -0.700 54.148 54.840 0.013 0.000 1.011 6 L CB 1.290 43.373 42.059 0.040 0.000 1.607 6 L HN -0.038 nan 8.230 nan 0.000 0.447 7 V N 2.272 122.221 119.914 0.059 0.000 2.733 7 V HA 0.628 4.748 4.120 0.000 0.000 0.306 7 V C -1.224 174.969 176.094 0.166 0.000 1.084 7 V CA -0.607 61.751 62.300 0.097 0.000 0.905 7 V CB 1.862 33.727 31.823 0.070 0.000 1.010 7 V HN 0.666 nan 8.190 nan 0.000 0.424 8 L N 6.666 127.987 121.223 0.163 0.000 2.275 8 L HA 0.765 5.105 4.340 0.000 0.000 0.288 8 L C -0.411 176.561 176.870 0.170 0.000 1.046 8 L CA -0.496 54.426 54.840 0.138 0.000 0.805 8 L CB 1.324 43.555 42.059 0.288 0.000 1.193 8 L HN 0.948 nan 8.230 nan 0.000 0.426 9 Y N 1.004 121.346 120.300 0.071 0.000 2.655 9 Y HA 0.822 5.372 4.550 -0.000 0.000 0.336 9 Y C 0.556 176.495 175.900 0.065 0.000 1.154 9 Y CA -0.532 57.562 58.100 -0.011 0.000 1.055 9 Y CB 0.659 39.086 38.460 -0.055 0.000 1.295 9 Y HN 0.711 nan 8.280 nan 0.000 0.465 10 G N 0.884 109.805 108.800 0.202 0.000 2.596 10 G HA2 -0.188 3.772 3.960 0.000 0.000 0.295 10 G HA3 -0.188 3.772 3.960 0.000 0.000 0.295 10 G C 1.074 176.015 174.900 0.067 0.000 1.240 10 G CA 1.504 46.683 45.100 0.132 0.000 0.985 10 G HN 1.818 nan 8.290 nan 0.000 0.555 11 A N 0.362 123.189 122.820 0.012 0.000 1.877 11 A HA 0.190 4.510 4.320 0.000 0.000 0.216 11 A C 0.761 178.326 177.584 -0.031 0.000 1.186 11 A CA 3.120 55.156 52.037 -0.002 0.000 0.620 11 A CB -1.392 17.602 19.000 -0.010 0.000 0.822 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 P HA -0.200 nan 4.420 nan 0.000 0.215 12 P C 1.493 178.761 177.300 -0.055 0.000 1.157 12 P CA 1.387 64.427 63.100 -0.101 0.000 0.868 12 P CB -0.194 31.388 31.700 -0.197 0.000 0.788 13 Y N 1.173 121.390 120.300 -0.138 0.000 2.128 13 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 13 Y C 2.192 178.064 175.900 -0.046 0.000 1.154 13 Y CA 1.692 59.747 58.100 -0.075 0.000 1.149 13 Y CB -0.664 37.768 38.460 -0.048 0.000 0.976 13 Y HN -0.130 nan 8.280 nan 0.000 0.505 14 E N 0.270 120.467 120.200 -0.005 0.000 2.085 14 E HA -0.197 4.153 4.350 0.000 0.000 0.194 14 E C 2.216 178.741 176.600 -0.125 0.000 0.994 14 E CA 1.124 57.482 56.400 -0.070 0.000 0.801 14 E CB -0.254 29.465 29.700 0.032 0.000 0.743 14 E HN 0.447 nan 8.360 nan 0.000 0.453 15 R N 0.448 120.894 120.500 -0.090 0.000 2.081 15 R HA -0.003 4.337 4.340 0.000 0.000 0.235 15 R C 2.213 178.450 176.300 -0.106 0.000 1.131 15 R CA 1.151 57.205 56.100 -0.077 0.000 0.960 15 R CB -0.914 29.355 30.300 -0.052 0.000 0.856 15 R HN 0.175 nan 8.270 nan 0.000 0.436 16 A N 0.651 123.381 122.820 -0.151 0.000 1.873 16 A HA -0.094 4.226 4.320 0.000 0.000 0.215 16 A C 2.498 179.961 177.584 -0.202 0.000 1.186 16 A CA 1.483 53.427 52.037 -0.155 0.000 0.616 16 A CB -0.638 18.264 19.000 -0.165 0.000 0.823 16 A HN 0.092 nan 8.150 nan 0.000 0.442 17 V N 0.078 119.783 119.914 -0.349 0.000 2.332 17 V HA -0.289 3.831 4.120 0.000 0.000 0.248 17 V C 2.430 178.429 176.094 -0.158 0.000 1.055 17 V CA 2.402 64.513 62.300 -0.316 0.000 1.038 17 V CB -0.814 30.739 31.823 -0.451 0.000 0.651 17 V HN 0.652 nan 8.190 nan 0.000 0.450 18 E N -0.375 119.749 120.200 -0.127 0.000 2.077 18 E HA -0.188 4.162 4.350 0.000 0.000 0.193 18 E C 2.217 178.787 176.600 -0.051 0.000 0.989 18 E CA 1.543 57.900 56.400 -0.071 0.000 0.800 18 E CB -0.195 29.473 29.700 -0.054 0.000 0.746 18 E HN 0.451 nan 8.360 nan 0.000 0.452 19 V N 1.269 121.152 119.914 -0.051 0.000 2.295 19 V HA -0.267 3.853 4.120 0.000 0.000 0.246 19 V C 2.262 178.347 176.094 -0.015 0.000 1.049 19 V CA 1.500 63.785 62.300 -0.024 0.000 1.024 19 V CB -0.440 31.374 31.823 -0.016 0.000 0.648 19 V HN 0.286 nan 8.190 nan 0.000 0.447 20 L N -0.401 120.805 121.223 -0.028 0.000 2.046 20 L HA -0.207 4.133 4.340 0.000 0.000 0.208 20 L C 2.584 179.452 176.870 -0.004 0.000 1.077 20 L CA 1.792 56.628 54.840 -0.006 0.000 0.747 20 L CB -0.693 41.358 42.059 -0.014 0.000 0.896 20 L HN 0.387 nan 8.230 nan 0.000 0.432 21 E N 0.131 120.317 120.200 -0.022 0.000 2.051 21 E HA -0.231 4.119 4.350 0.000 0.000 0.192 21 E C 2.104 178.697 176.600 -0.012 0.000 0.991 21 E CA 1.310 57.701 56.400 -0.014 0.000 0.799 21 E CB -0.048 29.638 29.700 -0.023 0.000 0.748 21 E HN 0.519 nan 8.360 nan 0.000 0.449 22 E N 0.081 120.269 120.200 -0.019 0.000 2.110 22 E HA -0.140 4.210 4.350 0.000 0.000 0.193 22 E C 2.116 178.690 176.600 -0.043 0.000 0.988 22 E CA 1.435 57.818 56.400 -0.029 0.000 0.804 22 E CB -0.051 29.635 29.700 -0.023 0.000 0.745 22 E HN 0.162 nan 8.360 nan 0.000 0.458 23 T N 1.533 116.075 114.554 -0.020 0.000 2.788 23 T HA -0.107 4.243 4.350 0.000 0.000 0.268 23 T C 1.938 176.624 174.700 -0.023 0.000 1.044 23 T CA 0.742 62.833 62.100 -0.016 0.000 1.139 23 T CB -0.144 68.739 68.868 0.025 0.000 0.867 23 T HN 0.080 nan 8.240 nan 0.000 0.454 24 L N 0.333 121.557 121.223 0.002 0.000 2.046 24 L HA -0.086 4.254 4.340 0.000 0.000 0.208 24 L C 2.939 179.827 176.870 0.030 0.000 1.077 24 L CA 1.413 56.268 54.840 0.025 0.000 0.747 24 L CB -0.448 41.627 42.059 0.026 0.000 0.896 24 L HN 0.153 nan 8.230 nan 0.000 0.432 25 R N -0.315 120.186 120.500 0.001 0.000 2.081 25 R HA -0.132 4.208 4.340 0.000 0.000 0.235 25 R C 2.172 178.422 176.300 -0.084 0.000 1.131 25 R CA 1.087 57.181 56.100 -0.010 0.000 0.960 25 R CB -0.200 30.087 30.300 -0.022 0.000 0.856 25 R HN 0.380 nan 8.270 nan 0.000 0.436 26 E N -0.263 119.828 120.200 -0.182 0.000 2.152 26 E HA -0.101 4.249 4.350 0.000 0.000 0.192 26 E C 1.929 178.346 176.600 -0.305 0.000 0.983 26 E CA 1.742 57.905 56.400 -0.395 0.000 0.818 26 E CB 0.076 29.277 29.700 -0.832 0.000 0.758 26 E HN 0.479 nan 8.360 nan 0.000 0.467 27 T N -3.614 110.849 114.554 -0.152 0.000 3.040 27 T HA 0.257 4.607 4.350 0.000 0.000 0.252 27 T C 1.611 176.288 174.700 -0.037 0.000 1.064 27 T CA 0.831 62.882 62.100 -0.082 0.000 1.110 27 T CB 0.521 69.342 68.868 -0.078 0.000 0.921 27 T HN 0.210 nan 8.240 nan 0.000 0.480 28 G N 1.606 110.423 108.800 0.028 0.000 2.157 28 G HA2 -0.014 3.946 3.960 0.000 0.000 0.248 28 G HA3 -0.014 3.946 3.960 0.000 0.000 0.248 28 G C 0.340 175.392 174.900 0.254 0.000 0.979 28 G CA 0.036 45.203 45.100 0.113 0.000 0.650 28 G HN 1.149 nan 8.290 nan 0.000 0.529 29 A N -0.397 122.526 122.820 0.171 0.000 2.386 29 A HA 0.717 5.037 4.320 0.000 0.000 0.246 29 A C 1.405 179.034 177.584 0.076 0.000 1.089 29 A CA 0.930 53.076 52.037 0.182 0.000 0.790 29 A CB 0.262 19.341 19.000 0.132 0.000 1.042 29 A HN 0.425 nan 8.150 nan 0.000 0.497 30 R N -0.797 119.600 120.500 -0.172 0.000 2.066 30 R HA 0.075 4.415 4.340 0.000 0.000 0.224 30 R C -0.639 175.157 176.300 -0.840 0.000 1.122 30 R CA 1.077 56.685 56.100 -0.820 0.000 0.974 30 R CB -0.079 29.433 30.300 -1.314 0.000 0.871 30 R HN 0.738 nan 8.270 nan 0.000 0.435 31 Y N -1.004 119.285 120.300 -0.018 0.000 2.477 31 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 31 Y C -0.582 175.353 175.900 0.058 0.000 0.981 31 Y CA -1.753 56.346 58.100 -0.002 0.000 1.033 31 Y CB 1.913 40.364 38.460 -0.014 0.000 1.245 31 Y HN -0.038 nan 8.280 nan 0.000 0.455 32 A N 3.086 126.036 122.820 0.216 0.000 2.374 32 A HA 0.927 5.247 4.320 0.000 0.000 0.305 32 A C -1.862 175.823 177.584 0.168 0.000 1.053 32 A CA -0.596 51.542 52.037 0.168 0.000 0.726 32 A CB 0.835 19.904 19.000 0.115 0.000 1.229 32 A HN 0.600 nan 8.150 nan 0.000 0.431 33 L N 1.391 122.708 121.223 0.156 0.000 2.424 33 L HA 0.705 5.045 4.340 0.000 0.000 0.258 33 L C -0.878 176.066 176.870 0.123 0.000 0.995 33 L CA -0.487 54.444 54.840 0.151 0.000 0.821 33 L CB 1.990 44.130 42.059 0.136 0.000 1.383 33 L HN 0.639 nan 8.230 nan 0.000 0.410 34 L N 3.649 124.943 121.223 0.118 0.000 2.325 34 L HA 0.809 5.149 4.340 0.000 0.000 0.281 34 L C -0.734 176.207 176.870 0.118 0.000 1.004 34 L CA -0.193 54.708 54.840 0.103 0.000 0.823 34 L CB 1.159 43.265 42.059 0.079 0.000 1.236 34 L HN 0.593 nan 8.230 nan 0.000 0.415 35 I N 0.896 121.532 120.570 0.109 0.000 2.892 35 I HA 0.701 4.871 4.170 0.000 0.000 0.306 35 I C -1.062 175.130 176.117 0.124 0.000 1.078 35 I CA -0.825 60.547 61.300 0.120 0.000 1.032 35 I CB 2.128 40.182 38.000 0.091 0.000 1.229 35 I HN 0.627 nan 8.210 nan 0.000 0.435 36 D N 2.770 123.265 120.400 0.158 0.000 2.388 36 D HA 0.272 4.912 4.640 0.000 0.000 0.254 36 D C 0.442 176.822 176.300 0.133 0.000 1.111 36 D CA -0.711 53.386 54.000 0.162 0.000 0.993 36 D CB 1.088 42.010 40.800 0.204 0.000 1.118 36 D HN 0.607 nan 8.370 nan 0.000 0.502 37 R N -0.271 120.306 120.500 0.127 0.000 2.341 37 R HA -0.027 4.313 4.340 0.000 0.000 0.213 37 R C 1.136 177.482 176.300 0.076 0.000 1.082 37 R CA 0.692 56.845 56.100 0.088 0.000 1.017 37 R CB -0.062 30.286 30.300 0.080 0.000 0.860 37 R HN 0.438 nan 8.270 nan 0.000 0.473 38 K N -0.722 119.744 120.400 0.111 0.000 2.393 38 K HA 0.108 4.428 4.320 0.000 0.000 0.193 38 K C 0.985 177.542 176.600 -0.071 0.000 1.026 38 K CA 0.570 56.899 56.287 0.070 0.000 1.064 38 K CB 0.969 33.590 32.500 0.202 0.000 0.833 38 K HN 0.321 nan 8.250 nan 0.000 0.521 39 G N 1.103 109.881 108.800 -0.037 0.000 2.195 39 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 39 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 39 G C -0.015 174.800 174.900 -0.142 0.000 0.990 39 G CA -0.597 44.427 45.100 -0.127 0.000 0.639 39 G HN 0.156 nan 8.290 nan 0.000 0.514 40 F N 1.016 120.985 119.950 0.031 0.000 2.471 40 F HA 0.489 5.016 4.527 -0.000 0.000 0.353 40 F C 1.113 176.944 175.800 0.052 0.000 1.113 40 F CA -0.425 57.597 58.000 0.037 0.000 1.262 40 F CB 1.387 40.412 39.000 0.042 0.000 1.146 40 F HN -0.054 nan 8.300 nan 0.000 0.578 41 V N 5.712 125.777 119.914 0.252 0.000 2.432 41 V HA 0.052 4.172 4.120 0.000 0.000 0.271 41 V C 0.880 177.112 176.094 0.230 0.000 1.046 41 V CA -0.092 62.328 62.300 0.200 0.000 0.945 41 V CB 0.910 32.831 31.823 0.164 0.000 0.992 41 V HN 0.746 nan 8.190 nan 0.000 0.471 42 L N 3.899 125.246 121.223 0.206 0.000 2.249 42 L HA 0.491 4.831 4.340 0.000 0.000 0.207 42 L C 0.894 177.911 176.870 0.246 0.000 1.090 42 L CA 0.852 55.809 54.840 0.196 0.000 0.802 42 L CB -0.003 42.149 42.059 0.154 0.000 0.947 42 L HN 0.752 nan 8.230 nan 0.000 0.453 43 A N -0.430 122.523 122.820 0.222 0.000 2.594 43 A HA 0.607 4.927 4.320 0.000 0.000 0.296 43 A C -1.619 176.067 177.584 0.170 0.000 1.056 43 A CA -0.530 51.618 52.037 0.184 0.000 0.693 43 A CB 0.850 19.844 19.000 -0.009 0.000 1.278 43 A HN 0.429 nan 8.150 nan 0.000 0.408 44 H N -0.311 118.810 119.070 0.085 0.000 3.046 44 H HA 0.876 5.432 4.556 -0.000 0.000 0.363 44 H C -1.352 174.005 175.328 0.049 0.000 1.203 44 H CA -0.894 55.190 56.048 0.060 0.000 1.169 44 H CB 1.411 31.207 29.762 0.057 0.000 1.851 44 H HN 0.405 nan 8.280 nan 0.000 0.546 45 K N 2.044 122.529 120.400 0.141 0.000 2.502 45 K HA 0.422 4.742 4.320 0.000 0.000 0.257 45 K C -1.075 175.618 176.600 0.155 0.000 0.938 45 K CA -0.770 55.569 56.287 0.087 0.000 0.819 45 K CB 2.603 35.110 32.500 0.013 0.000 1.333 45 K HN 0.820 nan 8.250 nan 0.000 0.434 46 E N 0.385 120.661 120.200 0.127 0.000 2.256 46 E HA 0.568 4.918 4.350 0.000 0.000 0.267 46 E C -0.899 175.685 176.600 -0.028 0.000 0.892 46 E CA -0.821 55.664 56.400 0.140 0.000 0.775 46 E CB 1.753 31.575 29.700 0.203 0.000 1.207 46 E HN 0.622 nan 8.360 nan 0.000 0.420 47 A N 2.701 125.394 122.820 -0.211 0.000 2.477 47 A HA 0.123 4.443 4.320 0.000 0.000 0.246 47 A C 0.903 178.276 177.584 -0.352 0.000 1.078 47 A CA -0.079 51.738 52.037 -0.365 0.000 0.770 47 A CB -0.015 18.485 19.000 -0.832 0.000 1.011 47 A HN 0.822 nan 8.150 nan 0.000 0.494 48 L N 1.971 123.112 121.223 -0.137 0.000 2.127 48 L HA -0.191 4.149 4.340 0.000 0.000 0.211 48 L C 2.290 179.159 176.870 -0.002 0.000 1.089 48 L CA 1.557 56.379 54.840 -0.030 0.000 0.757 48 L CB -0.412 41.682 42.059 0.059 0.000 0.899 48 L HN 1.046 nan 8.230 nan 0.000 0.434 49 W N 0.488 121.800 121.300 0.021 0.000 2.770 49 W HA 0.329 4.989 4.660 0.000 0.000 0.256 49 W C 0.816 177.348 176.519 0.021 0.000 1.291 49 W CA 0.022 57.376 57.345 0.015 0.000 1.396 49 W CB -0.687 28.773 29.460 -0.001 0.000 1.114 49 W HN -0.001 nan 8.180 nan 0.000 0.637 50 A N 3.963 126.338 122.820 -0.741 0.000 2.386 50 A HA 0.398 4.718 4.320 0.000 0.000 0.248 50 A C -1.489 176.019 177.584 -0.126 0.000 1.082 50 A CA -1.051 50.589 52.037 -0.662 0.000 0.789 50 A CB -0.362 18.002 19.000 -1.061 0.000 1.025 50 A HN 0.024 nan 8.150 nan 0.000 0.490 51 P HA 0.168 nan 4.420 nan 0.000 0.275 51 P C -0.531 176.832 177.300 0.105 0.000 1.266 51 P CA -0.688 62.457 63.100 0.075 0.000 0.793 51 P CB 0.428 32.185 31.700 0.094 0.000 1.074 52 K N 1.427 121.853 120.400 0.044 0.000 2.511 52 K HA 0.065 4.385 4.320 0.000 0.000 0.280 52 K C -1.743 174.808 176.600 -0.082 0.000 1.008 52 K CA -0.902 55.373 56.287 -0.020 0.000 1.050 52 K CB -0.303 32.180 32.500 -0.029 0.000 0.889 52 K HN 0.327 nan 8.250 nan 0.000 0.484 53 P HA 0.207 nan 4.420 nan 0.000 0.276 53 P C -2.583 174.504 177.300 -0.354 0.000 1.261 53 P CA -1.307 61.371 63.100 -0.704 0.000 0.800 53 P CB 0.205 31.035 31.700 -1.450 0.000 1.066 54 P HA 0.245 nan 4.420 nan 0.000 0.273 54 P C -2.510 174.675 177.300 -0.192 0.000 1.250 54 P CA -1.698 61.306 63.100 -0.160 0.000 0.793 54 P CB -1.407 30.232 31.700 -0.102 0.000 1.011 55 P HA 0.039 nan 4.420 nan 0.000 0.255 55 P C 1.038 178.244 177.300 -0.157 0.000 1.173 55 P CA 0.531 63.549 63.100 -0.136 0.000 0.780 55 P CB -0.102 31.541 31.700 -0.095 0.000 0.758 56 L N 2.566 123.666 121.223 -0.204 0.000 2.141 56 L HA -0.156 4.184 4.340 0.000 0.000 0.209 56 L C 2.014 178.798 176.870 -0.143 0.000 1.094 56 L CA 1.403 56.115 54.840 -0.213 0.000 0.763 56 L CB -0.607 41.246 42.059 -0.342 0.000 0.908 56 L HN 0.412 nan 8.230 nan 0.000 0.437 57 D N -1.220 119.108 120.400 -0.121 0.000 2.144 57 D HA -0.163 4.477 4.640 0.000 0.000 0.200 57 D C 1.833 178.079 176.300 -0.090 0.000 0.978 57 D CA 1.664 55.612 54.000 -0.087 0.000 0.833 57 D CB -0.651 40.109 40.800 -0.067 0.000 0.961 57 D HN 0.143 nan 8.370 nan 0.000 0.470 58 T N 0.954 115.455 114.554 -0.089 0.000 2.777 58 T HA -0.083 4.267 4.350 0.000 0.000 0.266 58 T C 1.884 176.537 174.700 -0.079 0.000 1.040 58 T CA 0.965 63.017 62.100 -0.081 0.000 1.141 58 T CB -0.372 68.452 68.868 -0.074 0.000 0.868 58 T HN 0.086 nan 8.240 nan 0.000 0.444 59 L N 1.736 122.909 121.223 -0.083 0.000 2.012 59 L HA 0.019 4.359 4.340 0.000 0.000 0.210 59 L C 2.609 179.443 176.870 -0.059 0.000 1.073 59 L CA 2.056 56.854 54.840 -0.071 0.000 0.748 59 L CB -1.109 40.906 42.059 -0.073 0.000 0.891 59 L HN 0.219 nan 8.230 nan 0.000 0.431 60 A N -1.604 121.181 122.820 -0.058 0.000 1.902 60 A HA -0.201 4.119 4.320 0.000 0.000 0.217 60 A C 2.261 179.809 177.584 -0.060 0.000 1.181 60 A CA 2.304 54.316 52.037 -0.041 0.000 0.623 60 A CB -1.257 17.726 19.000 -0.029 0.000 0.818 60 A HN 0.542 nan 8.150 nan 0.000 0.443 61 T N 0.552 115.055 114.554 -0.085 0.000 2.708 61 T HA -0.099 4.251 4.350 0.000 0.000 0.266 61 T C 1.809 176.465 174.700 -0.074 0.000 1.037 61 T CA 1.528 63.570 62.100 -0.098 0.000 1.146 61 T CB -0.397 68.406 68.868 -0.108 0.000 0.865 61 T HN 0.377 nan 8.240 nan 0.000 0.435 62 L N 0.672 121.854 121.223 -0.069 0.000 2.083 62 L HA -0.068 4.272 4.340 0.000 0.000 0.209 62 L C 2.658 179.490 176.870 -0.064 0.000 1.083 62 L CA 0.806 55.607 54.840 -0.066 0.000 0.752 62 L CB -0.667 41.349 42.059 -0.071 0.000 0.899 62 L HN 0.146 nan 8.230 nan 0.000 0.433 63 V N 0.081 119.960 119.914 -0.059 0.000 2.407 63 V HA -0.268 3.852 4.120 0.000 0.000 0.248 63 V C 2.736 178.814 176.094 -0.027 0.000 1.055 63 V CA 1.770 64.041 62.300 -0.049 0.000 1.049 63 V CB -0.775 31.031 31.823 -0.028 0.000 0.662 63 V HN 0.473 nan 8.190 nan 0.000 0.455 64 A N 0.480 123.284 122.820 -0.027 0.000 1.898 64 A HA -0.059 4.261 4.320 0.000 0.000 0.216 64 A C 2.424 179.998 177.584 -0.016 0.000 1.181 64 A CA 1.832 53.859 52.037 -0.016 0.000 0.620 64 A CB -1.182 17.799 19.000 -0.032 0.000 0.819 64 A HN 0.514 nan 8.150 nan 0.000 0.442 65 G N 0.086 108.868 108.800 -0.030 0.000 2.418 65 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 65 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 65 G C 1.478 176.373 174.900 -0.009 0.000 1.158 65 G CA 1.378 46.465 45.100 -0.023 0.000 0.771 65 G HN 0.654 nan 8.290 nan 0.000 0.545 66 N N 0.992 119.683 118.700 -0.015 0.000 2.120 66 N HA 0.001 4.740 4.740 0.000 0.000 0.188 66 N C 2.367 177.900 175.510 0.038 0.000 1.024 66 N CA 1.702 54.754 53.050 0.003 0.000 0.852 66 N CB -0.372 38.095 38.487 -0.034 0.000 1.003 66 N HN 0.227 nan 8.380 nan 0.000 0.424 67 A N 0.016 122.855 122.820 0.032 0.000 1.978 67 A HA 0.015 4.335 4.320 0.000 0.000 0.220 67 A C 2.283 179.893 177.584 0.043 0.000 1.170 67 A CA 1.855 53.921 52.037 0.049 0.000 0.636 67 A CB -1.092 17.928 19.000 0.034 0.000 0.810 67 A HN 0.495 nan 8.150 nan 0.000 0.448 68 A N -0.338 122.498 122.820 0.027 0.000 1.874 68 A HA 0.307 4.627 4.320 0.000 0.000 0.214 68 A C 2.502 180.101 177.584 0.026 0.000 1.189 68 A CA 1.651 53.700 52.037 0.020 0.000 0.615 68 A CB -1.017 17.989 19.000 0.011 0.000 0.830 68 A HN 1.012 nan 8.150 nan 0.000 0.443 69 A N 0.019 122.859 122.820 0.032 0.000 1.940 69 A HA -0.121 4.199 4.320 0.000 0.000 0.219 69 A C 2.314 179.938 177.584 0.066 0.000 1.176 69 A CA 2.433 54.494 52.037 0.040 0.000 0.631 69 A CB -1.424 17.596 19.000 0.035 0.000 0.814 69 A HN 0.805 nan 8.150 nan 0.000 0.446 70 T N -2.522 112.096 114.554 0.106 0.000 3.163 70 T HA -0.031 4.319 4.350 0.000 0.000 0.260 70 T C 1.505 176.282 174.700 0.128 0.000 1.156 70 T CA 1.070 63.283 62.100 0.189 0.000 1.072 70 T CB -0.298 68.767 68.868 0.328 0.000 0.937 70 T HN 0.610 nan 8.240 nan 0.000 0.528 71 Q N 0.396 120.215 119.800 0.032 0.000 2.291 71 Q HA 0.110 4.450 4.340 0.000 0.000 0.205 71 Q C 2.646 178.607 176.000 -0.066 0.000 0.970 71 Q CA 1.105 56.872 55.803 -0.060 0.000 0.876 71 Q CB -0.318 28.392 28.738 -0.047 0.000 0.935 71 Q HN 0.778 nan 8.270 nan 0.000 0.455 72 A N 0.901 123.714 122.820 -0.010 0.000 1.873 72 A HA -0.146 4.174 4.320 0.000 0.000 0.215 72 A C 2.017 179.599 177.584 -0.005 0.000 1.186 72 A CA 0.902 52.935 52.037 -0.007 0.000 0.616 72 A CB -0.619 18.390 19.000 0.015 0.000 0.823 72 A HN 0.294 nan 8.150 nan 0.000 0.442 73 L N -0.729 120.524 121.223 0.050 0.000 2.046 73 L HA -0.224 4.116 4.340 0.000 0.000 0.208 73 L C 3.126 179.993 176.870 -0.005 0.000 1.077 73 L CA 1.096 56.002 54.840 0.110 0.000 0.747 73 L CB -0.474 41.759 42.059 0.289 0.000 0.896 73 L HN 0.470 nan 8.230 nan 0.000 0.432 74 A N 0.089 122.734 122.820 -0.291 0.000 1.883 74 A HA -0.254 4.066 4.320 0.000 0.000 0.217 74 A C 2.277 179.670 177.584 -0.318 0.000 1.186 74 A CA 1.902 53.505 52.037 -0.723 0.000 0.624 74 A CB -0.405 18.025 19.000 -0.951 0.000 0.822 74 A HN 0.332 nan 8.150 nan 0.000 0.444 75 K N -0.928 119.355 120.400 -0.195 0.000 2.063 75 K HA -0.127 4.193 4.320 0.000 0.000 0.208 75 K C 1.883 178.440 176.600 -0.072 0.000 1.048 75 K CA 1.380 57.598 56.287 -0.114 0.000 0.928 75 K CB -0.392 32.062 32.500 -0.077 0.000 0.713 75 K HN 0.385 nan 8.250 nan 0.000 0.442 76 L N 1.181 122.375 121.223 -0.048 0.000 2.131 76 L HA -0.122 4.218 4.340 0.000 0.000 0.210 76 L C 1.538 178.402 176.870 -0.010 0.000 1.092 76 L CA 1.591 56.422 54.840 -0.015 0.000 0.759 76 L CB -0.101 41.964 42.059 0.009 0.000 0.903 76 L HN 0.129 nan 8.230 nan 0.000 0.435 77 L N -0.677 120.535 121.223 -0.018 0.000 2.627 77 L HA 0.272 4.612 4.340 0.000 0.000 0.232 77 L C 1.405 178.261 176.870 -0.025 0.000 1.150 77 L CA 0.477 55.318 54.840 0.002 0.000 0.917 77 L CB -0.778 41.315 42.059 0.056 0.000 1.104 77 L HN 0.512 nan 8.230 nan 0.000 0.445 78 G N -0.162 108.610 108.800 -0.047 0.000 2.143 78 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 78 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 78 G C 0.094 174.952 174.900 -0.070 0.000 0.981 78 G CA -0.128 44.944 45.100 -0.047 0.000 0.665 78 G HN 0.355 nan 8.290 nan 0.000 0.528 79 E N -0.734 119.393 120.200 -0.123 0.000 2.212 79 E HA 0.684 5.034 4.350 0.000 0.000 0.270 79 E C 1.211 177.703 176.600 -0.179 0.000 0.956 79 E CA -0.101 56.204 56.400 -0.159 0.000 0.825 79 E CB 1.532 31.079 29.700 -0.255 0.000 1.167 79 E HN 0.381 nan 8.360 nan 0.000 0.400 80 A N 2.662 125.395 122.820 -0.144 0.000 1.929 80 A HA -0.061 4.259 4.320 0.000 0.000 0.216 80 A C 0.832 178.313 177.584 -0.172 0.000 1.176 80 A CA 1.321 53.283 52.037 -0.125 0.000 0.628 80 A CB 0.016 18.964 19.000 -0.086 0.000 0.816 80 A HN 0.633 nan 8.150 nan 0.000 0.444 81 R N -3.700 116.667 120.500 -0.221 0.000 2.774 81 R HA 0.436 4.776 4.340 0.000 0.000 0.279 81 R C -1.844 174.293 176.300 -0.272 0.000 1.022 81 R CA -0.885 55.054 56.100 -0.268 0.000 0.855 81 R CB 0.045 30.277 30.300 -0.114 0.000 1.279 81 R HN -0.034 nan 8.270 nan 0.000 0.485 82 F N 1.571 121.514 119.950 -0.012 0.000 2.427 82 F HA 0.251 4.778 4.527 -0.000 0.000 0.352 82 F C 1.448 177.234 175.800 -0.024 0.000 1.100 82 F CA -0.278 57.712 58.000 -0.016 0.000 1.191 82 F CB 1.557 40.548 39.000 -0.014 0.000 1.128 82 F HN 0.588 nan 8.300 nan 0.000 0.533 83 Q N 0.628 120.526 119.800 0.163 0.000 2.204 83 Q HA 0.035 4.375 4.340 0.000 0.000 0.198 83 Q C 0.110 176.128 176.000 0.031 0.000 0.946 83 Q CA 0.909 56.754 55.803 0.070 0.000 0.859 83 Q CB 0.228 28.995 28.738 0.048 0.000 0.946 83 Q HN 0.667 nan 8.270 nan 0.000 0.474 84 E N 0.269 120.485 120.200 0.027 0.000 2.248 84 E HA 0.336 4.686 4.350 0.000 0.000 0.267 84 E C -1.222 175.319 176.600 -0.098 0.000 0.877 84 E CA -0.276 56.075 56.400 -0.081 0.000 0.759 84 E CB 1.203 30.881 29.700 -0.036 0.000 1.182 84 E HN -0.000 nan 8.360 nan 0.000 0.418 85 E N 2.051 122.147 120.200 -0.174 0.000 2.308 85 E HA 0.428 4.778 4.350 0.000 0.000 0.275 85 E C -1.512 175.038 176.600 -0.084 0.000 0.890 85 E CA -0.886 55.434 56.400 -0.133 0.000 0.754 85 E CB 2.635 32.323 29.700 -0.020 0.000 1.207 85 E HN 0.176 nan 8.360 nan 0.000 0.426 86 V N 2.587 122.446 119.914 -0.092 0.000 2.531 86 V HA 0.338 4.458 4.120 0.000 0.000 0.301 86 V C -1.247 174.779 176.094 -0.114 0.000 1.034 86 V CA -0.831 61.510 62.300 0.068 0.000 0.865 86 V CB 1.553 33.468 31.823 0.153 0.000 0.995 86 V HN 0.656 nan 8.190 nan 0.000 0.424 87 H N 2.835 121.943 119.070 0.063 0.000 2.589 87 H HA 0.667 5.223 4.556 0.000 0.000 0.335 87 H C -0.445 174.882 175.328 -0.000 0.000 1.019 87 H CA -0.370 55.685 56.048 0.011 0.000 1.213 87 H CB 1.714 31.465 29.762 -0.017 0.000 1.472 87 H HN 0.588 nan 8.280 nan 0.000 0.508 88 Q N 2.292 122.141 119.800 0.081 0.000 2.331 88 Q HA 0.562 4.902 4.340 0.000 0.000 0.267 88 Q C -0.148 175.863 176.000 0.020 0.000 1.006 88 Q CA -0.660 55.169 55.803 0.043 0.000 0.818 88 Q CB 1.547 30.331 28.738 0.077 0.000 1.276 88 Q HN 0.861 nan 8.270 nan 0.000 0.450 89 G N 1.768 110.560 108.800 -0.013 0.000 2.702 89 G HA2 0.181 4.141 3.960 0.000 0.000 0.254 89 G HA3 0.181 4.141 3.960 0.000 0.000 0.254 89 G C 0.099 174.999 174.900 -0.001 0.000 1.380 89 G CA -0.309 44.786 45.100 -0.008 0.000 1.042 89 G HN 0.681 nan 8.290 nan 0.000 0.557 90 E N -0.314 119.887 120.200 0.001 0.000 2.107 90 E HA -0.032 4.318 4.350 0.000 0.000 0.191 90 E C 2.402 179.009 176.600 0.011 0.000 0.982 90 E CA 0.944 57.349 56.400 0.008 0.000 0.809 90 E CB 0.209 29.913 29.700 0.007 0.000 0.756 90 E HN 0.420 nan 8.360 nan 0.000 0.459 91 R N -1.465 119.035 120.500 0.001 0.000 2.320 91 R HA 0.226 4.566 4.340 0.000 0.000 0.193 91 R C 0.633 176.919 176.300 -0.023 0.000 0.885 91 R CA -0.068 56.036 56.100 0.007 0.000 1.085 91 R CB 0.361 30.669 30.300 0.014 0.000 1.253 91 R HN 0.013 nan 8.270 nan 0.000 0.636 92 M N 0.938 120.499 119.600 -0.065 0.000 2.314 92 M HA 0.405 4.885 4.480 0.000 0.000 0.342 92 M C 0.340 176.459 176.300 -0.302 0.000 1.171 92 M CA -0.421 54.783 55.300 -0.160 0.000 1.098 92 M CB 1.291 33.828 32.600 -0.105 0.000 1.559 92 M HN 0.172 nan 8.290 nan 0.000 0.459 93 G N 1.636 110.009 108.800 -0.710 0.000 2.605 93 G HA2 0.763 4.723 3.960 0.000 0.000 0.296 93 G HA3 0.763 4.723 3.960 0.000 0.000 0.296 93 G C -2.252 172.096 174.900 -0.921 0.000 1.304 93 G CA -0.485 44.012 45.100 -1.005 0.000 0.941 93 G HN 0.588 nan 8.290 nan 0.000 0.475 94 L N 0.491 121.543 121.223 -0.285 0.000 2.438 94 L HA 0.731 5.071 4.340 0.000 0.000 0.270 94 L C -1.849 175.256 176.870 0.392 0.000 0.972 94 L CA -1.051 53.832 54.840 0.071 0.000 0.831 94 L CB 1.946 44.023 42.059 0.031 0.000 1.273 94 L HN 0.592 nan 8.230 nan 0.000 0.405 95 Y N 5.011 125.521 120.300 0.351 0.000 2.341 95 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 95 Y C -1.474 174.539 175.900 0.188 0.000 0.965 95 Y CA -0.704 57.569 58.100 0.289 0.000 1.108 95 Y CB 1.709 40.333 38.460 0.272 0.000 1.180 95 Y HN 0.391 nan 8.280 nan 0.000 0.458 96 V N 5.932 125.613 119.914 -0.389 0.000 2.638 96 V HA 0.433 4.553 4.120 0.000 0.000 0.306 96 V C -1.302 174.504 176.094 -0.481 0.000 1.052 96 V CA -0.660 61.474 62.300 -0.276 0.000 0.885 96 V CB 1.837 33.616 31.823 -0.072 0.000 0.999 96 V HN 0.792 nan 8.190 nan 0.000 0.424 97 D N 1.933 122.163 120.400 -0.283 0.000 2.857 97 D HA 0.344 4.984 4.640 0.000 0.000 0.227 97 D C -0.505 175.778 176.300 -0.027 0.000 1.192 97 D CA -0.544 53.352 54.000 -0.173 0.000 0.857 97 D CB 2.324 43.064 40.800 -0.100 0.000 1.645 97 D HN 0.585 nan 8.370 nan 0.000 0.482 98 E N 0.835 121.031 120.200 -0.006 0.000 2.414 98 E HA 0.418 4.768 4.350 0.000 0.000 0.263 98 E C -0.663 175.956 176.600 0.031 0.000 1.000 98 E CA -0.058 56.350 56.400 0.013 0.000 0.914 98 E CB 0.940 30.644 29.700 0.006 0.000 0.948 98 E HN 0.358 nan 8.360 nan 0.000 0.444 99 A N 3.702 126.545 122.820 0.038 0.000 2.923 99 A HA 0.572 4.892 4.320 0.000 0.000 0.343 99 A C 0.358 177.968 177.584 0.044 0.000 1.199 99 A CA 0.222 52.288 52.037 0.048 0.000 0.878 99 A CB -0.022 19.014 19.000 0.059 0.000 1.104 99 A HN 0.767 nan 8.150 nan 0.000 0.483 100 G N 0.511 109.329 108.800 0.029 0.000 2.698 100 G HA2 -0.137 3.823 3.960 0.000 0.000 0.225 100 G HA3 -0.137 3.823 3.960 0.000 0.000 0.225 100 G C 0.308 175.194 174.900 -0.023 0.000 1.345 100 G CA -0.011 45.102 45.100 0.023 0.000 0.871 100 G HN 0.352 nan 8.290 nan 0.000 0.540 101 E N -0.121 120.029 120.200 -0.083 0.000 2.285 101 E HA 0.005 4.355 4.350 0.000 0.000 0.194 101 E C 1.576 177.891 176.600 -0.476 0.000 0.997 101 E CA 1.563 57.782 56.400 -0.301 0.000 0.845 101 E CB -0.001 29.433 29.700 -0.444 0.000 0.782 101 E HN 0.678 nan 8.360 nan 0.000 0.491 102 H N -1.376 117.712 119.070 0.031 0.000 2.785 102 H HA 0.517 5.073 4.556 -0.000 0.000 0.268 102 H C -0.022 175.335 175.328 0.049 0.000 1.153 102 H CA 0.282 56.353 56.048 0.039 0.000 1.111 102 H CB 1.016 30.802 29.762 0.040 0.000 1.633 102 H HN 0.047 nan 8.280 nan 0.000 0.576 103 A N 0.820 123.709 122.820 0.115 0.000 2.569 103 A HA 0.773 5.093 4.320 0.000 0.000 0.290 103 A C -1.643 175.982 177.584 0.068 0.000 1.136 103 A CA -0.715 51.383 52.037 0.101 0.000 0.710 103 A CB 1.483 20.544 19.000 0.103 0.000 1.303 103 A HN 0.173 nan 8.150 nan 0.000 0.413 104 L N 0.638 121.903 121.223 0.070 0.000 2.431 104 L HA 0.541 4.881 4.340 0.000 0.000 0.266 104 L C -1.111 175.801 176.870 0.069 0.000 0.978 104 L CA -0.756 54.117 54.840 0.055 0.000 0.822 104 L CB 2.008 44.093 42.059 0.043 0.000 1.310 104 L HN 0.698 nan 8.230 nan 0.000 0.409 105 L N 3.738 125.005 121.223 0.073 0.000 2.292 105 L HA 0.668 5.008 4.340 0.000 0.000 0.284 105 L C -0.841 176.102 176.870 0.122 0.000 1.065 105 L CA -0.019 54.888 54.840 0.110 0.000 0.806 105 L CB 1.579 43.726 42.059 0.147 0.000 1.175 105 L HN 0.314 nan 8.230 nan 0.000 0.431 106 V N 6.592 126.594 119.914 0.146 0.000 2.531 106 V HA 0.498 4.618 4.120 0.000 0.000 0.301 106 V C -0.305 175.923 176.094 0.224 0.000 1.034 106 V CA -0.541 61.856 62.300 0.163 0.000 0.865 106 V CB 1.629 33.520 31.823 0.113 0.000 0.995 106 V HN 0.637 nan 8.190 nan 0.000 0.424 107 L N 5.068 126.478 121.223 0.310 0.000 2.356 107 L HA 0.671 5.011 4.340 0.000 0.000 0.277 107 L C -0.806 176.282 176.870 0.363 0.000 0.996 107 L CA -0.810 54.225 54.840 0.326 0.000 0.822 107 L CB 2.233 44.497 42.059 0.341 0.000 1.256 107 L HN 0.346 nan 8.230 nan 0.000 0.413 108 V N 3.993 124.072 119.914 0.276 0.000 2.398 108 V HA 0.543 4.663 4.120 0.000 0.000 0.286 108 V C -0.433 175.760 176.094 0.166 0.000 1.026 108 V CA -0.438 61.966 62.300 0.174 0.000 0.868 108 V CB 1.310 33.269 31.823 0.227 0.000 0.982 108 V HN 0.578 nan 8.190 nan 0.000 0.443 109 F N 2.261 122.238 119.950 0.044 0.000 2.643 109 F HA 0.949 5.476 4.527 0.000 0.000 0.314 109 F C -0.623 175.210 175.800 0.054 0.000 1.096 109 F CA -1.138 56.882 58.000 0.034 0.000 0.953 109 F CB 1.492 40.523 39.000 0.051 0.000 1.345 109 F HN 0.521 nan 8.300 nan 0.000 0.468 110 D N -0.961 119.599 120.400 0.267 0.000 2.712 110 D HA 0.188 4.828 4.640 0.000 0.000 0.252 110 D C 0.752 177.195 176.300 0.238 0.000 1.123 110 D CA -0.316 53.781 54.000 0.163 0.000 1.109 110 D CB -0.003 40.881 40.800 0.141 0.000 1.313 110 D HN 0.653 nan 8.370 nan 0.000 0.629 111 E N -0.539 119.744 120.200 0.137 0.000 2.333 111 E HA -0.179 4.171 4.350 0.000 0.000 0.198 111 E C 1.205 177.847 176.600 0.069 0.000 1.007 111 E CA 1.583 58.047 56.400 0.108 0.000 0.845 111 E CB -0.921 28.813 29.700 0.057 0.000 0.766 111 E HN 0.594 nan 8.360 nan 0.000 0.507 112 T N -1.632 112.951 114.554 0.049 0.000 3.148 112 T HA 0.387 4.737 4.350 0.000 0.000 0.253 112 T C 0.773 175.465 174.700 -0.013 0.000 1.134 112 T CA 0.167 62.244 62.100 -0.039 0.000 1.051 112 T CB 0.162 68.917 68.868 -0.189 0.000 0.959 112 T HN 0.270 nan 8.240 nan 0.000 0.525 113 A N 2.644 125.506 122.820 0.070 0.000 2.273 113 A HA 0.673 4.993 4.320 0.000 0.000 0.320 113 A C -2.811 174.733 177.584 -0.066 0.000 1.358 113 A CA -1.973 50.071 52.037 0.013 0.000 0.910 113 A CB 0.519 19.556 19.000 0.061 0.000 1.159 113 A HN 0.199 nan 8.150 nan 0.000 0.526 114 P HA 0.024 nan 4.420 nan 0.000 0.263 114 P C 1.022 178.218 177.300 -0.173 0.000 1.195 114 P CA -0.299 62.749 63.100 -0.088 0.000 0.762 114 P CB 0.671 32.332 31.700 -0.065 0.000 0.799 115 L N 4.893 126.018 121.223 -0.162 0.000 2.079 115 L HA -0.112 4.228 4.340 0.000 0.000 0.210 115 L C 2.182 178.930 176.870 -0.203 0.000 1.081 115 L CA 2.506 57.204 54.840 -0.237 0.000 0.752 115 L CB -1.439 40.564 42.059 -0.093 0.000 0.896 115 L HN 0.518 nan 8.230 nan 0.000 0.433 116 G N -0.950 107.775 108.800 -0.126 0.000 2.422 116 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 116 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 116 G C 1.644 176.468 174.900 -0.127 0.000 1.146 116 G CA 0.588 45.623 45.100 -0.108 0.000 0.769 116 G HN 0.293 nan 8.290 nan 0.000 0.547 117 K N 0.297 120.634 120.400 -0.105 0.000 2.062 117 K HA 0.055 4.375 4.320 0.000 0.000 0.205 117 K C 2.639 179.186 176.600 -0.089 0.000 1.051 117 K CA 0.564 56.841 56.287 -0.017 0.000 0.941 117 K CB -0.763 31.745 32.500 0.015 0.000 0.719 117 K HN 0.265 nan 8.250 nan 0.000 0.440 118 V N 2.280 122.034 119.914 -0.266 0.000 2.287 118 V HA -0.264 3.856 4.120 0.000 0.000 0.248 118 V C 2.270 178.022 176.094 -0.570 0.000 1.053 118 V CA 1.825 63.859 62.300 -0.444 0.000 1.027 118 V CB -0.382 30.993 31.823 -0.748 0.000 0.646 118 V HN 0.344 nan 8.190 nan 0.000 0.447 119 K N -0.562 119.555 120.400 -0.471 0.000 2.103 119 K HA -0.113 4.207 4.320 0.000 0.000 0.204 119 K C 2.084 178.521 176.600 -0.273 0.000 1.052 119 K CA 1.182 57.217 56.287 -0.420 0.000 0.945 119 K CB -0.350 32.053 32.500 -0.163 0.000 0.722 119 K HN 0.289 nan 8.250 nan 0.000 0.443 120 L N 1.223 122.297 121.223 -0.249 0.000 1.976 120 L HA -0.172 4.168 4.340 0.000 0.000 0.209 120 L C 2.172 178.837 176.870 -0.341 0.000 1.071 120 L CA 1.930 56.593 54.840 -0.295 0.000 0.746 120 L CB -0.592 41.230 42.059 -0.395 0.000 0.890 120 L HN 0.242 nan 8.230 nan 0.000 0.432 121 H N -0.891 118.099 119.070 -0.134 0.000 2.495 121 H HA 0.087 4.643 4.556 0.000 0.000 0.287 121 H C 2.029 177.294 175.328 -0.106 0.000 1.033 121 H CA 0.955 56.942 56.048 -0.101 0.000 1.307 121 H CB -0.349 29.357 29.762 -0.094 0.000 1.401 121 H HN 0.544 nan 8.280 nan 0.000 0.555 122 G N 1.265 109.985 108.800 -0.134 0.000 2.402 122 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 122 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 122 G C 1.911 176.853 174.900 0.070 0.000 1.162 122 G CA 0.818 45.831 45.100 -0.145 0.000 0.777 122 G HN 0.248 nan 8.290 nan 0.000 0.539 123 K N 0.843 121.263 120.400 0.033 0.000 2.057 123 K HA 0.032 4.352 4.320 0.000 0.000 0.206 123 K C 2.528 179.162 176.600 0.056 0.000 1.050 123 K CA 0.979 57.325 56.287 0.098 0.000 0.935 123 K CB -0.347 32.184 32.500 0.052 0.000 0.715 123 K HN 0.250 nan 8.250 nan 0.000 0.439 124 R N -0.305 120.204 120.500 0.015 0.000 2.096 124 R HA -0.032 4.308 4.340 0.000 0.000 0.235 124 R C 2.313 178.641 176.300 0.047 0.000 1.127 124 R CA 1.231 57.344 56.100 0.022 0.000 0.968 124 R CB -0.454 29.854 30.300 0.014 0.000 0.861 124 R HN 0.277 nan 8.270 nan 0.000 0.440 125 A N 1.106 123.964 122.820 0.063 0.000 1.898 125 A HA -0.186 4.134 4.320 0.000 0.000 0.216 125 A C 2.244 179.872 177.584 0.073 0.000 1.181 125 A CA 1.866 53.943 52.037 0.067 0.000 0.620 125 A CB -0.610 18.437 19.000 0.078 0.000 0.819 125 A HN 0.438 nan 8.150 nan 0.000 0.442 126 S N -0.124 115.637 115.700 0.101 0.000 2.382 126 S HA -0.236 4.234 4.470 0.000 0.000 0.228 126 S C 1.892 176.530 174.600 0.063 0.000 1.027 126 S CA 1.504 59.761 58.200 0.094 0.000 0.991 126 S CB -0.465 62.807 63.200 0.120 0.000 0.823 126 S HN 0.712 nan 8.310 nan 0.000 0.469 127 E N 1.749 121.981 120.200 0.054 0.000 2.072 127 E HA -0.072 4.278 4.350 0.000 0.000 0.191 127 E C 2.178 178.797 176.600 0.031 0.000 0.985 127 E CA 0.907 57.329 56.400 0.038 0.000 0.801 127 E CB -0.503 29.215 29.700 0.031 0.000 0.750 127 E HN 0.650 nan 8.360 nan 0.000 0.452 128 A N 1.104 123.943 122.820 0.030 0.000 1.902 128 A HA -0.137 4.183 4.320 0.000 0.000 0.217 128 A C 2.194 179.789 177.584 0.018 0.000 1.181 128 A CA 1.137 53.186 52.037 0.021 0.000 0.623 128 A CB -0.618 18.393 19.000 0.019 0.000 0.818 128 A HN 0.320 nan 8.150 nan 0.000 0.443 129 L N -0.890 120.348 121.223 0.026 0.000 2.156 129 L HA -0.122 4.218 4.340 0.000 0.000 0.208 129 L C 3.019 179.907 176.870 0.029 0.000 1.095 129 L CA 0.763 55.618 54.840 0.024 0.000 0.770 129 L CB -0.450 41.630 42.059 0.036 0.000 0.914 129 L HN 0.429 nan 8.230 nan 0.000 0.439 130 A N 0.241 123.082 122.820 0.035 0.000 1.902 130 A HA -0.193 4.127 4.320 0.000 0.000 0.217 130 A C 2.416 180.019 177.584 0.031 0.000 1.181 130 A CA 1.398 53.457 52.037 0.037 0.000 0.623 130 A CB -0.400 18.620 19.000 0.034 0.000 0.818 130 A HN 0.310 nan 8.150 nan 0.000 0.443 131 R N -0.641 119.872 120.500 0.022 0.000 2.092 131 R HA -0.006 4.334 4.340 0.000 0.000 0.231 131 R C 2.004 178.309 176.300 0.009 0.000 1.119 131 R CA 1.483 57.592 56.100 0.016 0.000 0.970 131 R CB -0.466 29.841 30.300 0.011 0.000 0.864 131 R HN 0.580 nan 8.270 nan 0.000 0.440 132 I N 0.622 121.194 120.570 0.004 0.000 2.252 132 I HA -0.229 3.941 4.170 0.000 0.000 0.245 132 I C 2.651 178.765 176.117 -0.006 0.000 1.102 132 I CA 1.128 62.422 61.300 -0.009 0.000 1.385 132 I CB -0.462 37.527 38.000 -0.018 0.000 1.064 132 I HN 0.153 nan 8.210 nan 0.000 0.414 133 A N 0.735 123.562 122.820 0.012 0.000 1.908 133 A HA -0.244 4.076 4.320 0.000 0.000 0.218 133 A C 2.204 179.802 177.584 0.024 0.000 1.181 133 A CA 1.871 53.923 52.037 0.025 0.000 0.627 133 A CB -0.614 18.418 19.000 0.053 0.000 0.818 133 A HN 0.463 nan 8.150 nan 0.000 0.445 134 E N -0.302 119.917 120.200 0.031 0.000 2.017 134 E HA -0.206 4.144 4.350 0.000 0.000 0.193 134 E C 2.020 178.628 176.600 0.012 0.000 0.997 134 E CA 1.392 57.811 56.400 0.031 0.000 0.804 134 E CB -0.295 29.426 29.700 0.035 0.000 0.757 134 E HN 0.727 nan 8.360 nan 0.000 0.448 135 E N 1.026 121.228 120.200 0.004 0.000 2.160 135 E HA -0.110 4.240 4.350 0.000 0.000 0.195 135 E C 0.905 177.494 176.600 -0.019 0.000 0.991 135 E CA 0.410 56.807 56.400 -0.005 0.000 0.810 135 E CB -0.106 29.589 29.700 -0.009 0.000 0.742 135 E HN 0.163 nan 8.360 nan 0.000 0.466 136 A N 0.000 122.800 122.820 -0.033 0.000 2.254 136 A HA 0.000 4.320 4.320 0.000 0.000 0.244 136 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 136 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486