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 2uum_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 K N 2.567 122.909 120.400 -0.096 0.000 2.257 2 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 2 K C -1.249 175.296 176.600 -0.091 0.000 1.098 2 K CA 0.096 56.334 56.287 -0.081 0.000 0.943 2 K CB 0.666 33.124 32.500 -0.070 0.000 1.316 2 K HN 0.630 nan 8.250 nan 0.000 0.447 3 T N 1.064 115.569 114.554 -0.082 0.000 2.916 3 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 3 T C -2.263 172.389 174.700 -0.081 0.000 1.119 3 T CA -1.942 60.108 62.100 -0.083 0.000 1.008 3 T CB 1.636 70.450 68.868 -0.090 0.000 1.129 3 T HN 0.150 nan 8.240 nan 0.000 0.480 4 P HA -0.043 nan 4.420 nan 0.000 0.215 4 P C 1.783 179.013 177.300 -0.117 0.000 1.157 4 P CA 0.988 64.027 63.100 -0.102 0.000 0.874 4 P CB 0.010 31.634 31.700 -0.127 0.000 0.790 5 L N -1.043 120.095 121.223 -0.141 0.000 1.994 5 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 5 L C 2.627 179.448 176.870 -0.081 0.000 1.071 5 L CA 2.468 57.233 54.840 -0.124 0.000 0.745 5 L CB -1.851 40.133 42.059 -0.125 0.000 0.892 5 L HN 0.158 nan 8.230 nan 0.000 0.431 6 T N -3.561 110.949 114.554 -0.073 0.000 2.951 6 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 6 T C 1.596 176.263 174.700 -0.056 0.000 1.073 6 T CA 0.697 62.761 62.100 -0.060 0.000 1.134 6 T CB -0.097 68.736 68.868 -0.059 0.000 0.884 6 T HN 0.297 nan 8.240 nan 0.000 0.479 7 E N 1.152 121.317 120.200 -0.059 0.000 2.107 7 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 7 E C 2.654 179.226 176.600 -0.047 0.000 0.982 7 E CA 0.942 57.312 56.400 -0.050 0.000 0.809 7 E CB -0.323 29.348 29.700 -0.048 0.000 0.756 7 E HN 0.701 nan 8.360 nan 0.000 0.459 8 A N 1.242 124.030 122.820 -0.054 0.000 1.865 8 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 8 A C 2.556 180.114 177.584 -0.043 0.000 1.191 8 A CA 1.557 53.565 52.037 -0.049 0.000 0.623 8 A CB -0.844 18.119 19.000 -0.061 0.000 0.826 8 A HN 0.115 nan 8.150 nan 0.000 0.444 9 V N -0.159 119.728 119.914 -0.046 0.000 2.295 9 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 9 V C 2.801 178.868 176.094 -0.045 0.000 1.049 9 V CA 2.366 64.639 62.300 -0.045 0.000 1.024 9 V CB -0.953 30.844 31.823 -0.045 0.000 0.648 9 V HN 0.566 nan 8.190 nan 0.000 0.447 10 S N 0.075 115.749 115.700 -0.043 0.000 2.370 10 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 10 S C 2.010 176.589 174.600 -0.035 0.000 1.033 10 S CA 1.668 59.845 58.200 -0.039 0.000 1.011 10 S CB -0.306 62.872 63.200 -0.037 0.000 0.852 10 S HN 0.424 nan 8.310 nan 0.000 0.457 11 V N 2.123 122.018 119.914 -0.031 0.000 2.295 11 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 11 V C 2.664 178.743 176.094 -0.026 0.000 1.049 11 V CA 1.654 63.939 62.300 -0.025 0.000 1.024 11 V CB -1.452 30.359 31.823 -0.021 0.000 0.648 11 V HN 0.533 nan 8.190 nan 0.000 0.447 12 A N 0.417 123.219 122.820 -0.030 0.000 1.865 12 A HA -0.337 3.983 4.320 -0.000 0.000 0.217 12 A C 2.087 179.644 177.584 -0.045 0.000 1.191 12 A CA 2.410 54.429 52.037 -0.031 0.000 0.623 12 A CB -0.896 18.083 19.000 -0.034 0.000 0.826 12 A HN 0.565 nan 8.150 nan 0.000 0.444 13 D N -0.125 120.242 120.400 -0.056 0.000 2.104 13 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 13 D C 2.327 178.598 176.300 -0.048 0.000 0.994 13 D CA 2.255 56.216 54.000 -0.064 0.000 0.830 13 D CB -0.179 40.583 40.800 -0.063 0.000 0.959 13 D HN 0.487 nan 8.370 nan 0.000 0.452 14 S N -0.830 114.848 115.700 -0.037 0.000 2.440 14 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 14 S C 1.720 176.307 174.600 -0.023 0.000 1.010 14 S CA 0.968 59.151 58.200 -0.028 0.000 0.972 14 S CB -0.421 62.765 63.200 -0.023 0.000 0.774 14 S HN 0.388 nan 8.310 nan 0.000 0.501 15 Q N 0.334 120.120 119.800 -0.022 0.000 2.319 15 Q HA 0.367 4.707 4.340 -0.000 0.000 0.202 15 Q C 1.213 177.205 176.000 -0.014 0.000 0.896 15 Q CA 0.221 56.016 55.803 -0.013 0.000 0.942 15 Q CB 0.223 28.957 28.738 -0.006 0.000 1.083 15 Q HN 0.732 nan 8.270 nan 0.000 0.510 16 G N 1.716 110.498 108.800 -0.030 0.000 2.179 16 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 16 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 16 G C -0.184 174.694 174.900 -0.037 0.000 1.010 16 G CA 0.125 45.200 45.100 -0.041 0.000 0.736 16 G HN 0.205 nan 8.290 nan 0.000 0.513 17 R N -1.135 119.347 120.500 -0.031 0.000 2.474 17 R HA 0.611 4.951 4.340 -0.000 0.000 0.295 17 R C 0.278 176.571 176.300 -0.012 0.000 0.980 17 R CA -0.891 55.224 56.100 0.026 0.000 0.934 17 R CB 0.774 31.100 30.300 0.044 0.000 1.101 17 R HN 0.083 nan 8.270 nan 0.000 0.469 18 F N 1.727 121.670 119.950 -0.011 0.000 2.539 18 F HA 0.021 4.548 4.527 0.000 0.000 0.340 18 F C 1.001 176.791 175.800 -0.017 0.000 1.185 18 F CA 0.138 58.130 58.000 -0.013 0.000 1.333 18 F CB 0.307 39.300 39.000 -0.011 0.000 1.152 18 F HN 0.172 nan 8.300 nan 0.000 0.602 19 L N 1.668 122.989 121.223 0.164 0.000 2.452 19 L HA 0.318 4.658 4.340 -0.000 0.000 0.267 19 L C 0.365 177.281 176.870 0.076 0.000 1.188 19 L CA -0.099 54.787 54.840 0.077 0.000 0.821 19 L CB 0.591 42.675 42.059 0.041 0.000 1.102 19 L HN 0.802 nan 8.230 nan 0.000 0.470 20 S N -1.370 114.350 115.700 0.032 0.000 2.851 20 S HA 0.284 4.754 4.470 -0.000 0.000 0.313 20 S C 0.786 175.383 174.600 -0.005 0.000 1.163 20 S CA -0.091 58.121 58.200 0.019 0.000 0.850 20 S CB 1.151 64.365 63.200 0.024 0.000 1.245 20 S HN 0.636 nan 8.310 nan 0.000 0.558 21 S N 0.581 116.280 115.700 -0.001 0.000 2.402 21 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 21 S C 1.661 176.255 174.600 -0.010 0.000 1.030 21 S CA 2.089 60.287 58.200 -0.003 0.000 1.003 21 S CB -1.759 61.452 63.200 0.020 0.000 0.813 21 S HN 0.771 nan 8.310 nan 0.000 0.477 22 T N 2.475 117.027 114.554 -0.003 0.000 2.622 22 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 22 T C 1.758 176.443 174.700 -0.025 0.000 1.047 22 T CA 1.893 63.990 62.100 -0.004 0.000 1.159 22 T CB -0.575 68.293 68.868 0.000 0.000 0.863 22 T HN 0.570 nan 8.240 nan 0.000 0.422 23 E N 0.823 121.003 120.200 -0.034 0.000 2.110 23 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 23 E C 2.145 178.684 176.600 -0.102 0.000 0.988 23 E CA 0.706 57.074 56.400 -0.054 0.000 0.804 23 E CB -0.427 29.250 29.700 -0.040 0.000 0.745 23 E HN 0.488 nan 8.360 nan 0.000 0.458 24 I N 0.691 121.179 120.570 -0.137 0.000 2.208 24 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 24 I C 2.243 178.112 176.117 -0.413 0.000 1.097 24 I CA 1.358 62.478 61.300 -0.300 0.000 1.363 24 I CB -0.400 37.415 38.000 -0.308 0.000 1.051 24 I HN 0.191 nan 8.210 nan 0.000 0.413 25 Q N 0.222 119.931 119.800 -0.152 0.000 2.124 25 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 25 Q C 2.420 178.442 176.000 0.037 0.000 0.977 25 Q CA 1.404 57.235 55.803 0.046 0.000 0.850 25 Q CB -0.069 28.727 28.738 0.097 0.000 0.901 25 Q HN 0.379 nan 8.270 nan 0.000 0.429 26 V N 0.853 120.747 119.914 -0.034 0.000 2.287 26 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 26 V C 2.256 178.293 176.094 -0.094 0.000 1.053 26 V CA 1.937 64.207 62.300 -0.050 0.000 1.027 26 V CB -1.061 30.721 31.823 -0.067 0.000 0.646 26 V HN 0.431 nan 8.190 nan 0.000 0.447 27 A N -0.481 122.249 122.820 -0.150 0.000 1.933 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 27 A C 2.051 179.617 177.584 -0.030 0.000 1.175 27 A CA 1.763 53.665 52.037 -0.225 0.000 0.628 27 A CB -0.678 18.258 19.000 -0.107 0.000 0.814 27 A HN 0.431 nan 8.150 nan 0.000 0.444 28 F N 0.470 120.467 119.950 0.079 0.000 2.095 28 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 28 F C 2.693 178.530 175.800 0.061 0.000 1.104 28 F CA 0.698 58.773 58.000 0.125 0.000 1.232 28 F CB -1.387 37.663 39.000 0.083 0.000 0.987 28 F HN 0.264 nan 8.300 nan 0.000 0.475 29 G N -0.587 108.339 108.800 0.208 0.000 2.476 29 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 29 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 29 G C 1.786 176.703 174.900 0.027 0.000 1.164 29 G CA 1.291 46.444 45.100 0.088 0.000 0.768 29 G HN 0.280 nan 8.290 nan 0.000 0.560 30 R N -0.175 120.275 120.500 -0.083 0.000 2.066 30 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 30 R C 2.232 178.460 176.300 -0.121 0.000 1.131 30 R CA 1.334 57.319 56.100 -0.192 0.000 0.955 30 R CB -0.795 29.249 30.300 -0.427 0.000 0.851 30 R HN 0.315 nan 8.270 nan 0.000 0.432 31 F N 1.189 121.191 119.950 0.086 0.000 2.234 31 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 31 F C 2.503 178.343 175.800 0.068 0.000 1.087 31 F CA 1.230 59.280 58.000 0.083 0.000 1.340 31 F CB -0.571 38.499 39.000 0.116 0.000 1.031 31 F HN 0.093 nan 8.300 nan 0.000 0.500 32 R N 0.860 121.495 120.500 0.225 0.000 2.062 32 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 32 R C 2.059 178.414 176.300 0.090 0.000 1.128 32 R CA 1.495 57.672 56.100 0.129 0.000 0.960 32 R CB -0.751 29.601 30.300 0.086 0.000 0.855 32 R HN 0.216 nan 8.270 nan 0.000 0.432 33 Q N 0.736 120.579 119.800 0.072 0.000 2.135 33 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 33 Q C 1.925 177.963 176.000 0.062 0.000 0.981 33 Q CA 2.248 58.081 55.803 0.049 0.000 0.856 33 Q CB -0.456 28.299 28.738 0.029 0.000 0.902 33 Q HN 0.450 nan 8.270 nan 0.000 0.425 34 A N 0.335 123.207 122.820 0.087 0.000 1.948 34 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 34 A C 2.297 179.932 177.584 0.085 0.000 1.177 34 A CA 2.710 54.805 52.037 0.098 0.000 0.636 34 A CB -1.261 17.829 19.000 0.151 0.000 0.815 34 A HN 0.492 nan 8.150 nan 0.000 0.449 35 K N -0.508 119.941 120.400 0.082 0.000 2.000 35 K HA -0.071 4.249 4.320 -0.000 0.000 0.218 35 K C 2.493 179.121 176.600 0.046 0.000 1.053 35 K CA 2.659 58.982 56.287 0.059 0.000 0.946 35 K CB -1.669 30.860 32.500 0.049 0.000 0.723 35 K HN 1.094 nan 8.250 nan 0.000 0.446 36 A N 0.753 123.597 122.820 0.040 0.000 1.851 36 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 36 A C 2.893 180.498 177.584 0.036 0.000 1.195 36 A CA 2.394 54.449 52.037 0.031 0.000 0.622 36 A CB -1.439 17.574 19.000 0.022 0.000 0.831 36 A HN 0.851 nan 8.150 nan 0.000 0.444 37 G N -0.315 108.514 108.800 0.049 0.000 2.491 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 37 G C 1.380 176.316 174.900 0.059 0.000 1.180 37 G CA 1.333 46.472 45.100 0.064 0.000 0.774 37 G HN 0.330 nan 8.290 nan 0.000 0.562 38 L N 1.202 122.459 121.223 0.058 0.000 2.017 38 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 38 L C 2.715 179.612 176.870 0.044 0.000 1.073 38 L CA 2.002 56.874 54.840 0.054 0.000 0.745 38 L CB -1.319 40.773 42.059 0.056 0.000 0.894 38 L HN 0.540 nan 8.230 nan 0.000 0.432 39 E N 0.036 120.259 120.200 0.038 0.000 2.097 39 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 39 E C 2.050 178.665 176.600 0.025 0.000 1.000 39 E CA 1.699 58.117 56.400 0.030 0.000 0.804 39 E CB 0.095 29.810 29.700 0.025 0.000 0.740 39 E HN 0.393 nan 8.360 nan 0.000 0.454 40 A N 1.495 124.327 122.820 0.021 0.000 1.877 40 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 40 A C 2.503 180.097 177.584 0.017 0.000 1.186 40 A CA 2.046 54.086 52.037 0.006 0.000 0.620 40 A CB -0.870 18.129 19.000 -0.002 0.000 0.822 40 A HN 0.455 nan 8.150 nan 0.000 0.443 41 A N -0.368 122.473 122.820 0.036 0.000 1.908 41 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 41 A C 2.115 179.723 177.584 0.040 0.000 1.181 41 A CA 2.123 54.186 52.037 0.044 0.000 0.627 41 A CB -0.485 18.552 19.000 0.062 0.000 0.818 41 A HN 0.534 nan 8.150 nan 0.000 0.445 42 K N -0.568 119.856 120.400 0.039 0.000 2.032 42 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 42 K C 2.273 178.893 176.600 0.033 0.000 1.048 42 K CA 1.365 57.673 56.287 0.036 0.000 0.927 42 K CB -0.327 32.193 32.500 0.033 0.000 0.712 42 K HN 0.448 nan 8.250 nan 0.000 0.441 43 A N 0.799 123.636 122.820 0.028 0.000 1.902 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 43 A C 2.086 179.692 177.584 0.037 0.000 1.181 43 A CA 1.259 53.314 52.037 0.030 0.000 0.623 43 A CB -0.598 18.417 19.000 0.025 0.000 0.818 43 A HN 0.223 nan 8.150 nan 0.000 0.443 44 L N -0.744 120.498 121.223 0.032 0.000 2.046 44 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 44 L C 2.827 179.724 176.870 0.044 0.000 1.077 44 L CA 1.801 56.666 54.840 0.042 0.000 0.747 44 L CB -0.880 41.199 42.059 0.033 0.000 0.896 44 L HN 0.353 nan 8.230 nan 0.000 0.432 45 T N -1.053 113.524 114.554 0.038 0.000 2.684 45 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 45 T C 2.074 176.796 174.700 0.038 0.000 1.036 45 T CA 1.802 63.924 62.100 0.037 0.000 1.148 45 T CB -0.273 68.618 68.868 0.039 0.000 0.863 45 T HN 0.493 nan 8.240 nan 0.000 0.436 46 S N 1.002 116.724 115.700 0.037 0.000 2.453 46 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 46 S C 1.679 176.302 174.600 0.039 0.000 1.005 46 S CA 0.706 58.928 58.200 0.035 0.000 0.949 46 S CB -0.261 62.958 63.200 0.032 0.000 0.774 46 S HN 0.448 nan 8.310 nan 0.000 0.510 47 K N 0.933 121.361 120.400 0.047 0.000 2.458 47 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 47 K C 2.061 178.696 176.600 0.060 0.000 1.024 47 K CA 0.351 56.671 56.287 0.055 0.000 1.108 47 K CB -0.149 32.391 32.500 0.066 0.000 0.846 47 K HN 0.452 nan 8.250 nan 0.000 0.518 48 A N 2.509 125.360 122.820 0.052 0.000 1.873 48 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 48 A C 1.605 179.219 177.584 0.050 0.000 1.269 48 A CA 2.329 54.397 52.037 0.051 0.000 0.671 48 A CB -0.596 18.427 19.000 0.039 0.000 0.842 48 A HN 0.244 nan 8.150 nan 0.000 0.460 49 D N -0.851 119.573 120.400 0.040 0.000 2.104 49 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 49 D C 2.326 178.648 176.300 0.037 0.000 0.994 49 D CA 1.717 55.736 54.000 0.031 0.000 0.830 49 D CB -0.547 40.268 40.800 0.025 0.000 0.959 49 D HN 0.478 nan 8.370 nan 0.000 0.452 50 S N -0.148 115.582 115.700 0.050 0.000 2.356 50 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 50 S C 2.211 176.872 174.600 0.102 0.000 1.032 50 S CA 0.607 58.845 58.200 0.064 0.000 1.005 50 S CB -0.370 62.870 63.200 0.067 0.000 0.867 50 S HN 0.178 nan 8.310 nan 0.000 0.449 51 L N 0.955 122.256 121.223 0.129 0.000 2.012 51 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 51 L C 2.476 179.434 176.870 0.146 0.000 1.073 51 L CA 1.566 56.531 54.840 0.207 0.000 0.748 51 L CB -0.596 41.564 42.059 0.169 0.000 0.891 51 L HN 0.397 nan 8.230 nan 0.000 0.431 52 I N -0.736 119.875 120.570 0.068 0.000 2.127 52 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 52 I C 2.625 178.699 176.117 -0.071 0.000 1.075 52 I CA 1.643 62.947 61.300 0.007 0.000 1.334 52 I CB -0.397 37.608 38.000 0.008 0.000 1.040 52 I HN 0.244 nan 8.210 nan 0.000 0.405 53 S N 1.002 116.668 115.700 -0.057 0.000 2.356 53 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 53 S C 2.196 176.676 174.600 -0.199 0.000 1.032 53 S CA 1.158 59.301 58.200 -0.096 0.000 1.005 53 S CB -1.182 61.991 63.200 -0.044 0.000 0.867 53 S HN 0.603 nan 8.310 nan 0.000 0.449 54 G N 1.995 110.681 108.800 -0.190 0.000 2.491 54 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 54 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 54 G C 1.625 175.873 174.900 -1.086 0.000 1.180 54 G CA 1.191 46.025 45.100 -0.444 0.000 0.774 54 G HN 0.638 nan 8.290 nan 0.000 0.562 55 A N 1.239 123.499 122.820 -0.934 0.000 1.858 55 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 55 A C 2.898 180.138 177.584 -0.573 0.000 1.190 55 A CA 2.694 54.268 52.037 -0.771 0.000 0.617 55 A CB -1.099 17.775 19.000 -0.211 0.000 0.827 55 A HN 1.021 nan 8.150 nan 0.000 0.443 56 A N -1.176 121.353 122.820 -0.485 0.000 1.903 56 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 56 A C 2.163 179.160 177.584 -0.979 0.000 1.191 56 A CA 2.489 54.112 52.037 -0.690 0.000 0.638 56 A CB -0.661 18.049 19.000 -0.483 0.000 0.823 56 A HN 0.528 nan 8.150 nan 0.000 0.451 57 Q N -0.443 119.007 119.800 -0.582 0.000 2.084 57 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 57 Q C 2.137 177.935 176.000 -0.337 0.000 0.978 57 Q CA 2.146 57.738 55.803 -0.353 0.000 0.844 57 Q CB -0.715 27.901 28.738 -0.203 0.000 0.898 57 Q HN 0.602 nan 8.270 nan 0.000 0.426 58 A N -0.727 121.836 122.820 -0.428 0.000 1.877 58 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 58 A C 2.274 179.731 177.584 -0.212 0.000 1.186 58 A CA 1.770 53.635 52.037 -0.287 0.000 0.620 58 A CB -0.953 17.855 19.000 -0.322 0.000 0.822 58 A HN 0.253 nan 8.150 nan 0.000 0.443 59 V N -0.815 118.933 119.914 -0.277 0.000 2.255 59 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 59 V C 2.459 178.517 176.094 -0.061 0.000 1.051 59 V CA 2.191 64.412 62.300 -0.132 0.000 1.018 59 V CB -1.372 30.289 31.823 -0.270 0.000 0.641 59 V HN 0.649 nan 8.190 nan 0.000 0.445 60 Y N 1.034 121.245 120.300 -0.148 0.000 2.193 60 Y HA -0.201 4.349 4.550 -0.000 0.000 0.285 60 Y C 2.538 178.353 175.900 -0.142 0.000 1.166 60 Y CA 1.037 59.031 58.100 -0.175 0.000 1.181 60 Y CB -1.320 37.035 38.460 -0.174 0.000 0.976 60 Y HN 0.328 nan 8.280 nan 0.000 0.520 61 N N 0.308 119.001 118.700 -0.013 0.000 2.142 61 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 61 N C 1.910 177.347 175.510 -0.122 0.000 1.023 61 N CA 1.350 54.365 53.050 -0.057 0.000 0.852 61 N CB -0.319 38.128 38.487 -0.067 0.000 0.998 61 N HN 0.318 nan 8.380 nan 0.000 0.424 62 K N -0.054 120.215 120.400 -0.219 0.000 2.148 62 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 62 K C -0.328 175.912 176.600 -0.600 0.000 1.050 62 K CA 0.989 56.982 56.287 -0.490 0.000 0.942 62 K CB 0.052 32.117 32.500 -0.724 0.000 0.724 62 K HN 0.015 nan 8.250 nan 0.000 0.446 63 F N 0.093 119.989 119.950 -0.089 0.000 2.531 63 F HA 0.346 4.873 4.527 -0.000 0.000 0.333 63 F C -2.158 173.431 175.800 -0.351 0.000 1.292 63 F CA -2.456 55.425 58.000 -0.197 0.000 1.184 63 F CB 1.661 40.429 39.000 -0.386 0.000 1.426 63 F HN -0.052 nan 8.300 nan 0.000 0.559 64 P HA -0.210 nan 4.420 nan 0.000 0.219 64 P C 1.517 178.747 177.300 -0.118 0.000 1.146 64 P CA 1.375 64.441 63.100 -0.057 0.000 0.808 64 P CB -0.247 31.454 31.700 0.001 0.000 0.779 65 Y N -0.710 119.576 120.300 -0.024 0.000 2.483 65 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 65 Y C 1.908 177.666 175.900 -0.237 0.000 1.143 65 Y CA 1.336 59.367 58.100 -0.115 0.000 1.289 65 Y CB -2.406 36.006 38.460 -0.079 0.000 0.983 65 Y HN -0.036 nan 8.280 nan 0.000 0.556 66 T N -2.713 111.441 114.554 -0.665 0.000 2.995 66 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 66 T C 1.463 175.943 174.700 -0.366 0.000 1.091 66 T CA 1.122 62.887 62.100 -0.558 0.000 1.128 66 T CB -0.922 67.460 68.868 -0.810 0.000 0.891 66 T HN 0.585 nan 8.240 nan 0.000 0.492 67 T N -0.558 113.782 114.554 -0.355 0.000 3.144 67 T HA 0.238 4.588 4.350 -0.000 0.000 0.249 67 T C 1.280 175.837 174.700 -0.239 0.000 1.089 67 T CA 0.245 62.125 62.100 -0.366 0.000 0.989 67 T CB -0.195 68.434 68.868 -0.397 0.000 0.992 67 T HN 0.700 nan 8.240 nan 0.000 0.540 68 Q N -0.654 119.024 119.800 -0.203 0.000 1.891 68 Q HA 0.401 4.741 4.340 -0.000 0.000 0.206 68 Q C 0.338 176.249 176.000 -0.147 0.000 0.710 68 Q CA -0.403 55.312 55.803 -0.145 0.000 0.840 68 Q CB -0.116 28.556 28.738 -0.110 0.000 1.211 68 Q HN 0.327 nan 8.270 nan 0.000 0.424 69 M N 2.614 122.062 119.600 -0.252 0.000 2.252 69 M HA 0.118 4.598 4.480 -0.000 0.000 0.348 69 M C -0.097 176.133 176.300 -0.118 0.000 1.334 69 M CA 0.232 55.356 55.300 -0.293 0.000 1.071 69 M CB 0.599 32.771 32.600 -0.714 0.000 1.763 69 M HN 0.154 nan 8.290 nan 0.000 0.452 70 Q N 1.866 121.653 119.800 -0.022 0.000 2.421 70 Q HA 0.485 4.825 4.340 -0.000 0.000 0.255 70 Q C 0.378 176.484 176.000 0.176 0.000 1.013 70 Q CA 0.452 56.290 55.803 0.057 0.000 0.895 70 Q CB 0.951 29.713 28.738 0.040 0.000 1.271 70 Q HN 0.962 nan 8.270 nan 0.000 0.460 71 G N 2.069 110.978 108.800 0.181 0.000 2.525 71 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.685 71 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.685 71 G C -2.357 172.669 174.900 0.210 0.000 1.285 71 G CA -0.497 44.731 45.100 0.214 0.000 0.849 71 G HN 0.401 nan 8.290 nan 0.000 0.653 72 P HA -0.009 nan 4.420 nan 0.000 0.231 72 P C 1.258 178.607 177.300 0.083 0.000 1.168 72 P CA 1.076 64.240 63.100 0.107 0.000 0.779 72 P CB 0.023 31.790 31.700 0.111 0.000 0.844 73 N N -1.079 117.621 118.700 0.000 0.000 2.461 73 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 73 N C 0.049 175.445 175.510 -0.190 0.000 1.134 73 N CA 0.311 53.306 53.050 -0.092 0.000 0.878 73 N CB -0.681 37.703 38.487 -0.172 0.000 0.972 73 N HN 0.201 nan 8.380 nan 0.000 0.456 74 Y N -0.513 119.842 120.300 0.091 0.000 2.686 74 Y HA 0.671 5.221 4.550 -0.000 0.000 0.330 74 Y C 0.277 176.116 175.900 -0.102 0.000 1.082 74 Y CA -1.457 56.612 58.100 -0.052 0.000 1.158 74 Y CB 1.215 39.649 38.460 -0.044 0.000 1.333 74 Y HN -0.004 nan 8.280 nan 0.000 0.519 75 A N -0.128 122.683 122.820 -0.016 0.000 2.985 75 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 75 A C 0.845 178.300 177.584 -0.215 0.000 1.048 75 A CA 0.256 52.207 52.037 -0.144 0.000 1.016 75 A CB -0.918 17.933 19.000 -0.249 0.000 1.118 75 A HN 0.779 nan 8.150 nan 0.000 0.529 76 A N 0.163 122.917 122.820 -0.110 0.000 2.072 76 A HA 0.286 4.606 4.320 -0.000 0.000 0.216 76 A C 0.836 178.358 177.584 -0.103 0.000 1.156 76 A CA 1.158 53.121 52.037 -0.123 0.000 0.701 76 A CB -0.103 18.854 19.000 -0.070 0.000 0.816 76 A HN 0.622 nan 8.150 nan 0.000 0.458 77 D N -3.151 117.204 120.400 -0.074 0.000 2.553 77 D HA 0.369 5.009 4.640 -0.000 0.000 0.249 77 D C 0.619 176.882 176.300 -0.061 0.000 1.062 77 D CA -0.684 53.282 54.000 -0.056 0.000 1.085 77 D CB 0.356 41.142 40.800 -0.024 0.000 1.350 77 D HN -0.143 nan 8.370 nan 0.000 0.575 78 Q N -0.129 119.645 119.800 -0.044 0.000 2.084 78 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 78 Q C 2.034 178.019 176.000 -0.025 0.000 0.978 78 Q CA 1.861 57.642 55.803 -0.037 0.000 0.844 78 Q CB -0.190 28.533 28.738 -0.025 0.000 0.898 78 Q HN 0.553 nan 8.270 nan 0.000 0.426 79 R N -0.909 119.582 120.500 -0.014 0.000 2.115 79 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 79 R C 2.061 178.359 176.300 -0.004 0.000 1.133 79 R CA 1.910 58.008 56.100 -0.004 0.000 0.935 79 R CB -0.952 29.352 30.300 0.006 0.000 0.853 79 R HN 0.456 nan 8.270 nan 0.000 0.433 80 G N 0.700 109.496 108.800 -0.006 0.000 2.402 80 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 80 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 80 G C 1.339 176.234 174.900 -0.009 0.000 1.162 80 G CA 0.695 45.793 45.100 -0.002 0.000 0.777 80 G HN 0.347 nan 8.290 nan 0.000 0.539 81 K N 0.322 120.701 120.400 -0.035 0.000 2.097 81 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 81 K C 2.083 178.702 176.600 0.031 0.000 1.049 81 K CA 1.308 57.596 56.287 0.003 0.000 0.933 81 K CB -0.096 32.370 32.500 -0.056 0.000 0.717 81 K HN 0.152 nan 8.250 nan 0.000 0.442 82 D N 0.867 121.267 120.400 0.001 0.000 2.097 82 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 82 D C 1.832 178.119 176.300 -0.023 0.000 0.984 82 D CA 1.027 55.021 54.000 -0.010 0.000 0.826 82 D CB -0.001 40.790 40.800 -0.014 0.000 0.973 82 D HN 0.032 nan 8.370 nan 0.000 0.460 83 K N 0.515 120.906 120.400 -0.014 0.000 2.032 83 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 83 K C 2.357 178.954 176.600 -0.005 0.000 1.048 83 K CA 0.552 56.828 56.287 -0.019 0.000 0.927 83 K CB -1.037 31.465 32.500 0.003 0.000 0.712 83 K HN 0.233 nan 8.250 nan 0.000 0.441 84 C N 0.992 120.307 119.300 0.025 0.000 2.432 84 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 84 C C 2.896 177.885 174.990 -0.003 0.000 1.249 84 C CA 1.213 60.249 59.018 0.031 0.000 1.725 84 C CB -0.973 26.804 27.740 0.061 0.000 2.028 84 C HN 0.544 nan 8.230 nan 0.000 0.477 85 A N 0.288 123.099 122.820 -0.014 0.000 1.933 85 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 85 A C 2.382 179.912 177.584 -0.090 0.000 1.175 85 A CA 1.741 53.751 52.037 -0.045 0.000 0.628 85 A CB -0.820 18.162 19.000 -0.031 0.000 0.814 85 A HN 0.738 nan 8.150 nan 0.000 0.444 86 R N -0.196 120.215 120.500 -0.147 0.000 2.094 86 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 86 R C 1.517 177.498 176.300 -0.531 0.000 1.137 86 R CA 2.227 58.118 56.100 -0.349 0.000 0.943 86 R CB -0.496 29.593 30.300 -0.353 0.000 0.850 86 R HN 0.472 nan 8.270 nan 0.000 0.433 87 D N 0.366 120.621 120.400 -0.242 0.000 2.104 87 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 87 D C 1.953 178.404 176.300 0.252 0.000 0.994 87 D CA 1.415 55.431 54.000 0.027 0.000 0.830 87 D CB -0.270 40.751 40.800 0.368 0.000 0.959 87 D HN 0.327 nan 8.370 nan 0.000 0.452 88 I N 0.920 121.616 120.570 0.211 0.000 2.208 88 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 88 I C 2.521 178.749 176.117 0.185 0.000 1.097 88 I CA 1.372 62.809 61.300 0.229 0.000 1.363 88 I CB -0.617 37.427 38.000 0.074 0.000 1.051 88 I HN 0.042 nan 8.210 nan 0.000 0.413 89 G N 0.443 109.272 108.800 0.049 0.000 2.491 89 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 89 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 89 G C 1.450 176.441 174.900 0.152 0.000 1.180 89 G CA 0.844 45.970 45.100 0.043 0.000 0.774 89 G HN 0.202 nan 8.290 nan 0.000 0.562 90 Y N 0.236 120.561 120.300 0.041 0.000 2.053 90 Y HA -0.169 4.381 4.550 -0.000 0.000 0.277 90 Y C 2.721 178.582 175.900 -0.064 0.000 1.159 90 Y CA 0.759 58.834 58.100 -0.042 0.000 1.125 90 Y CB -1.473 36.944 38.460 -0.072 0.000 0.969 90 Y HN 0.297 nan 8.280 nan 0.000 0.492 91 Y N -0.896 119.510 120.300 0.178 0.000 2.114 91 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 91 Y C 2.543 178.483 175.900 0.067 0.000 1.165 91 Y CA 1.571 59.738 58.100 0.111 0.000 1.148 91 Y CB -0.909 37.630 38.460 0.132 0.000 0.972 91 Y HN 0.100 nan 8.280 nan 0.000 0.504 92 L N 0.352 121.707 121.223 0.220 0.000 2.017 92 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 92 L C 2.532 179.398 176.870 -0.006 0.000 1.073 92 L CA 1.756 56.666 54.840 0.117 0.000 0.745 92 L CB -0.731 41.389 42.059 0.102 0.000 0.894 92 L HN 0.108 nan 8.230 nan 0.000 0.432 93 R N -1.313 119.144 120.500 -0.071 0.000 2.091 93 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 93 R C 2.141 178.091 176.300 -0.584 0.000 1.136 93 R CA 1.886 57.796 56.100 -0.315 0.000 0.959 93 R CB -0.147 29.978 30.300 -0.292 0.000 0.856 93 R HN 0.283 nan 8.270 nan 0.000 0.437 94 M N 0.012 119.406 119.600 -0.344 0.000 2.108 94 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 94 M C 2.299 178.517 176.300 -0.137 0.000 1.066 94 M CA 1.272 56.439 55.300 -0.221 0.000 1.107 94 M CB -0.734 31.823 32.600 -0.072 0.000 1.356 94 M HN 0.093 nan 8.290 nan 0.000 0.406 95 V N 0.686 120.563 119.914 -0.061 0.000 2.407 95 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 95 V C 2.706 178.772 176.094 -0.047 0.000 1.055 95 V CA 2.185 64.479 62.300 -0.010 0.000 1.049 95 V CB -1.562 30.332 31.823 0.118 0.000 0.662 95 V HN 0.643 nan 8.190 nan 0.000 0.455 96 T N -1.914 112.598 114.554 -0.071 0.000 2.674 96 T HA -0.269 4.081 4.350 -0.000 0.000 0.265 96 T C 1.899 176.637 174.700 0.063 0.000 1.039 96 T CA 1.741 63.832 62.100 -0.015 0.000 1.150 96 T CB -0.634 68.220 68.868 -0.023 0.000 0.864 96 T HN 0.352 nan 8.240 nan 0.000 0.427 97 Y N 1.436 121.709 120.300 -0.046 0.000 2.139 97 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 97 Y C 3.281 179.085 175.900 -0.160 0.000 1.179 97 Y CA -0.102 57.961 58.100 -0.063 0.000 1.161 97 Y CB -1.615 36.834 38.460 -0.018 0.000 0.970 97 Y HN 0.381 nan 8.280 nan 0.000 0.511 98 C N -0.454 118.756 119.300 -0.149 0.000 2.429 98 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 98 C C 2.928 177.646 174.990 -0.454 0.000 1.262 98 C CA 0.554 59.234 59.018 -0.564 0.000 1.733 98 C CB -1.505 25.433 27.740 -1.336 0.000 2.010 98 C HN 0.481 nan 8.230 nan 0.000 0.483 99 L N 0.496 121.606 121.223 -0.188 0.000 2.046 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 99 L C 2.586 179.488 176.870 0.054 0.000 1.077 99 L CA 1.340 56.231 54.840 0.085 0.000 0.747 99 L CB -0.558 41.572 42.059 0.119 0.000 0.896 99 L HN 0.317 nan 8.230 nan 0.000 0.432 100 I N 0.062 120.656 120.570 0.041 0.000 2.142 100 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 100 I C 2.720 178.847 176.117 0.016 0.000 1.078 100 I CA 1.736 63.064 61.300 0.046 0.000 1.343 100 I CB -1.168 36.870 38.000 0.065 0.000 1.046 100 I HN 0.219 nan 8.210 nan 0.000 0.405 101 A N -0.069 122.738 122.820 -0.021 0.000 2.016 101 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 101 A C 1.909 179.466 177.584 -0.045 0.000 1.162 101 A CA 1.271 53.280 52.037 -0.047 0.000 0.662 101 A CB -0.577 18.375 19.000 -0.081 0.000 0.812 101 A HN 0.635 nan 8.150 nan 0.000 0.450 102 G N -2.723 106.065 108.800 -0.020 0.000 2.130 102 G HA2 0.301 4.261 3.960 -0.000 0.000 0.216 102 G HA3 0.301 4.261 3.960 -0.000 0.000 0.216 102 G C 0.535 175.466 174.900 0.051 0.000 0.999 102 G CA 0.256 45.377 45.100 0.035 0.000 0.686 102 G HN 1.864 nan 8.290 nan 0.000 0.515 103 G N -2.209 106.584 108.800 -0.010 0.000 2.559 103 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 103 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 103 G C 0.657 175.443 174.900 -0.189 0.000 1.424 103 G CA 0.867 45.957 45.100 -0.016 0.000 0.786 103 G HN 1.282 nan 8.290 nan 0.000 0.485 104 T N -1.953 112.489 114.554 -0.187 0.000 3.113 104 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 104 T C 2.345 176.895 174.700 -0.250 0.000 1.143 104 T CA 1.708 63.602 62.100 -0.343 0.000 1.090 104 T CB -0.144 68.335 68.868 -0.649 0.000 0.922 104 T HN 1.175 nan 8.240 nan 0.000 0.521 105 G N 2.980 111.658 108.800 -0.204 0.000 2.599 105 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 105 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 105 G C -0.529 174.210 174.900 -0.270 0.000 1.193 105 G CA 1.027 46.011 45.100 -0.195 0.000 0.778 105 G HN 0.474 nan 8.290 nan 0.000 0.589 106 P HA -0.100 nan 4.420 nan 0.000 0.215 106 P C 2.066 179.182 177.300 -0.306 0.000 1.153 106 P CA 1.201 64.074 63.100 -0.380 0.000 0.853 106 P CB -0.134 31.533 31.700 -0.056 0.000 0.788 107 M N -0.744 118.771 119.600 -0.141 0.000 2.132 107 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 107 M C 1.264 177.534 176.300 -0.050 0.000 1.065 107 M CA 1.843 57.111 55.300 -0.053 0.000 1.122 107 M CB -0.462 32.146 32.600 0.014 0.000 1.365 107 M HN -0.170 nan 8.290 nan 0.000 0.411 108 D N 0.199 120.566 120.400 -0.055 0.000 2.104 108 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 108 D C 1.763 178.002 176.300 -0.102 0.000 0.994 108 D CA 1.654 55.643 54.000 -0.019 0.000 0.830 108 D CB -0.256 40.535 40.800 -0.015 0.000 0.959 108 D HN 0.561 nan 8.370 nan 0.000 0.452 109 E N -1.069 118.980 120.200 -0.252 0.000 2.086 109 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 109 E C 1.698 178.202 176.600 -0.161 0.000 0.975 109 E CA 0.467 56.699 56.400 -0.281 0.000 0.813 109 E CB 0.104 29.514 29.700 -0.483 0.000 0.768 109 E HN 0.219 nan 8.360 nan 0.000 0.457 110 Y N -0.304 119.968 120.300 -0.047 0.000 2.365 110 Y HA 0.108 4.658 4.550 -0.000 0.000 0.293 110 Y C 1.902 177.733 175.900 -0.116 0.000 1.119 110 Y CA 0.440 58.494 58.100 -0.077 0.000 1.203 110 Y CB -0.145 38.278 38.460 -0.061 0.000 1.026 110 Y HN 0.117 nan 8.280 nan 0.000 0.549 111 L N -1.863 119.364 121.223 0.006 0.000 2.586 111 L HA 0.114 4.454 4.340 -0.000 0.000 0.204 111 L C 1.839 178.659 176.870 -0.084 0.000 1.053 111 L CA 0.346 55.128 54.840 -0.097 0.000 0.856 111 L CB -0.039 41.889 42.059 -0.217 0.000 1.192 111 L HN -0.111 nan 8.230 nan 0.000 0.484 112 I N 1.365 121.910 120.570 -0.042 0.000 2.202 112 I HA -0.068 4.102 4.170 -0.000 0.000 0.242 112 I C 1.438 177.543 176.117 -0.019 0.000 1.091 112 I CA 0.829 62.118 61.300 -0.017 0.000 1.368 112 I CB -1.274 36.745 38.000 0.032 0.000 1.058 112 I HN 0.215 nan 8.210 nan 0.000 0.410 113 A N 0.847 123.658 122.820 -0.016 0.000 2.476 113 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 113 A C 1.365 178.943 177.584 -0.010 0.000 1.133 113 A CA 0.747 52.777 52.037 -0.012 0.000 0.797 113 A CB -0.615 18.377 19.000 -0.013 0.000 1.081 113 A HN 0.771 nan 8.150 nan 0.000 0.510 114 G N 2.137 110.932 108.800 -0.008 0.000 2.176 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 114 G C 0.850 175.750 174.900 -0.001 0.000 0.986 114 G CA 0.469 45.569 45.100 -0.000 0.000 0.643 114 G HN 0.958 nan 8.290 nan 0.000 0.522 115 I N 1.771 122.332 120.570 -0.016 0.000 2.208 115 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 115 I C 2.238 178.349 176.117 -0.010 0.000 1.097 115 I CA 2.476 63.761 61.300 -0.024 0.000 1.363 115 I CB -0.219 37.755 38.000 -0.042 0.000 1.051 115 I HN 0.228 nan 8.210 nan 0.000 0.413 116 D N 0.335 120.729 120.400 -0.011 0.000 2.133 116 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 116 D C 2.136 178.439 176.300 0.004 0.000 0.997 116 D CA 1.459 55.453 54.000 -0.009 0.000 0.840 116 D CB -0.200 40.591 40.800 -0.014 0.000 0.947 116 D HN 0.446 nan 8.370 nan 0.000 0.452 117 E N -0.081 120.127 120.200 0.014 0.000 2.106 117 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 117 E C 2.259 178.899 176.600 0.068 0.000 0.984 117 E CA 0.361 56.778 56.400 0.027 0.000 0.806 117 E CB -0.058 29.658 29.700 0.027 0.000 0.750 117 E HN 0.311 nan 8.360 nan 0.000 0.458 118 I N 1.135 121.761 120.570 0.092 0.000 2.163 118 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 118 I C 1.788 178.025 176.117 0.200 0.000 1.081 118 I CA 0.901 62.314 61.300 0.187 0.000 1.353 118 I CB -0.248 37.819 38.000 0.112 0.000 1.054 118 I HN 0.105 nan 8.210 nan 0.000 0.407 119 N N 0.497 119.252 118.700 0.091 0.000 2.166 119 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 119 N C 1.899 177.426 175.510 0.030 0.000 1.019 119 N CA 1.021 54.106 53.050 0.060 0.000 0.856 119 N CB -0.442 38.043 38.487 -0.003 0.000 0.993 119 N HN 0.306 nan 8.380 nan 0.000 0.426 120 R N 0.609 121.118 120.500 0.016 0.000 2.062 120 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 120 R C 1.712 178.002 176.300 -0.018 0.000 1.136 120 R CA 1.445 57.538 56.100 -0.012 0.000 0.948 120 R CB -0.471 29.820 30.300 -0.016 0.000 0.845 120 R HN 0.140 nan 8.270 nan 0.000 0.430 121 T N 0.263 114.813 114.554 -0.006 0.000 2.708 121 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 121 T C 1.132 175.682 174.700 -0.251 0.000 1.037 121 T CA 1.418 63.440 62.100 -0.131 0.000 1.146 121 T CB -0.180 68.594 68.868 -0.156 0.000 0.865 121 T HN 0.181 nan 8.240 nan 0.000 0.435 122 F N 0.883 120.828 119.950 -0.008 0.000 2.693 122 F HA 0.294 4.821 4.527 0.000 0.000 0.303 122 F C 0.940 176.725 175.800 -0.025 0.000 1.097 122 F CA -0.249 57.749 58.000 -0.002 0.000 1.330 122 F CB -0.238 38.776 39.000 0.024 0.000 1.067 122 F HN 0.094 nan 8.300 nan 0.000 0.565 123 E N 1.145 121.377 120.200 0.054 0.000 2.297 123 E HA -0.229 4.121 4.350 -0.000 0.000 0.228 123 E C -0.667 175.884 176.600 -0.082 0.000 1.213 123 E CA -0.032 56.353 56.400 -0.026 0.000 0.712 123 E CB -1.437 28.242 29.700 -0.034 0.000 1.202 123 E HN 0.370 nan 8.360 nan 0.000 0.376 124 L N 0.377 121.564 121.223 -0.060 0.000 2.312 124 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 124 L C 0.764 177.301 176.870 -0.555 0.000 1.070 124 L CA -0.430 54.281 54.840 -0.214 0.000 0.805 124 L CB 1.613 43.772 42.059 0.166 0.000 1.174 124 L HN -0.013 nan 8.230 nan 0.000 0.434 125 S N 3.120 117.932 115.700 -1.481 0.000 2.489 125 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 125 S C -1.627 172.569 174.600 -0.673 0.000 1.230 125 S CA -1.361 56.106 58.200 -1.222 0.000 1.053 125 S CB 1.189 63.337 63.200 -1.754 0.000 0.955 125 S HN 0.374 nan 8.310 nan 0.000 0.488 126 P HA -0.070 nan 4.420 nan 0.000 0.216 126 P C 1.507 178.788 177.300 -0.032 0.000 1.150 126 P CA 0.982 64.061 63.100 -0.034 0.000 0.837 126 P CB 0.034 31.706 31.700 -0.047 0.000 0.786 127 S N -1.478 114.128 115.700 -0.157 0.000 2.380 127 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 127 S C 1.555 176.187 174.600 0.055 0.000 1.043 127 S CA 1.287 59.469 58.200 -0.030 0.000 1.038 127 S CB -1.024 62.140 63.200 -0.060 0.000 0.872 127 S HN 0.229 nan 8.310 nan 0.000 0.456 128 W N 0.680 121.785 121.300 -0.324 0.000 2.354 128 W HA -0.021 4.639 4.660 -0.000 0.000 0.315 128 W C 2.130 178.502 176.519 -0.245 0.000 1.206 128 W CA 0.207 57.301 57.345 -0.418 0.000 1.290 128 W CB -1.735 27.377 29.460 -0.580 0.000 1.152 128 W HN 0.394 nan 8.180 nan 0.000 0.489 129 Y N 0.083 120.445 120.300 0.102 0.000 2.224 129 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 129 Y C 2.532 178.373 175.900 -0.099 0.000 1.146 129 Y CA 1.389 59.442 58.100 -0.077 0.000 1.182 129 Y CB -1.215 37.121 38.460 -0.207 0.000 0.983 129 Y HN -0.163 nan 8.280 nan 0.000 0.524 130 I N -0.141 120.507 120.570 0.130 0.000 2.194 130 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 130 I C 2.459 178.646 176.117 0.118 0.000 1.093 130 I CA 1.782 63.141 61.300 0.098 0.000 1.355 130 I CB -0.312 37.754 38.000 0.110 0.000 1.046 130 I HN 0.182 nan 8.210 nan 0.000 0.413 131 E N 1.308 121.619 120.200 0.185 0.000 2.085 131 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 131 E C 2.096 178.757 176.600 0.103 0.000 0.994 131 E CA 1.740 58.241 56.400 0.168 0.000 0.801 131 E CB -0.191 29.670 29.700 0.268 0.000 0.743 131 E HN 0.445 nan 8.360 nan 0.000 0.453 132 A N 0.264 123.114 122.820 0.050 0.000 1.902 132 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 132 A C 2.298 179.936 177.584 0.090 0.000 1.181 132 A CA 1.568 53.615 52.037 0.017 0.000 0.623 132 A CB -0.743 18.230 19.000 -0.044 0.000 0.818 132 A HN 0.334 nan 8.150 nan 0.000 0.443 133 L N -0.922 120.332 121.223 0.052 0.000 2.056 133 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 133 L C 2.543 179.474 176.870 0.103 0.000 1.078 133 L CA 1.674 56.559 54.840 0.076 0.000 0.749 133 L CB -0.481 41.602 42.059 0.040 0.000 0.901 133 L HN 0.309 nan 8.230 nan 0.000 0.433 134 K N -0.625 119.833 120.400 0.096 0.000 2.063 134 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 134 K C 2.160 178.803 176.600 0.071 0.000 1.048 134 K CA 1.870 58.203 56.287 0.077 0.000 0.928 134 K CB -0.367 32.177 32.500 0.073 0.000 0.713 134 K HN 0.186 nan 8.250 nan 0.000 0.442 135 Y N 1.558 121.851 120.300 -0.011 0.000 2.145 135 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 135 Y C 1.837 177.721 175.900 -0.027 0.000 1.145 135 Y CA 1.432 59.515 58.100 -0.029 0.000 1.148 135 Y CB -0.108 38.330 38.460 -0.037 0.000 0.981 135 Y HN -0.048 nan 8.280 nan 0.000 0.507 136 I N 0.283 120.951 120.570 0.163 0.000 2.208 136 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 136 I C 2.407 178.501 176.117 -0.037 0.000 1.097 136 I CA 1.679 63.034 61.300 0.092 0.000 1.363 136 I CB -0.488 37.629 38.000 0.195 0.000 1.051 136 I HN 0.223 nan 8.210 nan 0.000 0.413 137 K N 0.864 121.254 120.400 -0.017 0.000 2.032 137 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 137 K C 2.204 178.548 176.600 -0.428 0.000 1.048 137 K CA 1.775 58.001 56.287 -0.100 0.000 0.927 137 K CB -0.273 32.227 32.500 -0.001 0.000 0.712 137 K HN 0.336 nan 8.250 nan 0.000 0.441 138 A N 1.065 123.686 122.820 -0.333 0.000 2.066 138 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 138 A C 1.392 178.709 177.584 -0.445 0.000 1.157 138 A CA 1.240 53.069 52.037 -0.346 0.000 0.670 138 A CB -0.066 18.772 19.000 -0.271 0.000 0.804 138 A HN 0.286 nan 8.150 nan 0.000 0.453 139 N N -1.262 117.104 118.700 -0.556 0.000 2.171 139 N HA 0.013 4.753 4.740 -0.000 0.000 0.212 139 N C 0.912 176.267 175.510 -0.258 0.000 1.184 139 N CA 0.672 53.444 53.050 -0.463 0.000 0.888 139 N CB 0.081 38.136 38.487 -0.721 0.000 1.038 139 N HN 0.818 nan 8.380 nan 0.000 0.517 140 H N 0.005 119.015 119.070 -0.101 0.000 2.491 140 H HA 0.160 4.716 4.556 -0.000 0.000 0.290 140 H C 1.501 176.815 175.328 -0.024 0.000 1.050 140 H CA 1.141 57.168 56.048 -0.034 0.000 1.309 140 H CB -0.590 29.170 29.762 -0.002 0.000 1.392 140 H HN 0.110 nan 8.280 nan 0.000 0.554 141 G N 0.206 109.067 108.800 0.102 0.000 2.168 141 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 141 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 141 G C 0.109 175.121 174.900 0.187 0.000 0.997 141 G CA 0.443 45.601 45.100 0.096 0.000 0.708 141 G HN 0.479 nan 8.290 nan 0.000 0.520 142 L N 0.422 121.876 121.223 0.386 0.000 2.475 142 L HA 0.630 4.970 4.340 -0.000 0.000 0.253 142 L C 1.100 178.049 176.870 0.131 0.000 1.198 142 L CA 0.285 55.214 54.840 0.148 0.000 0.814 142 L CB 1.168 43.185 42.059 -0.070 0.000 1.134 142 L HN 0.531 nan 8.230 nan 0.000 0.478 143 S N -0.814 114.922 115.700 0.061 0.000 2.638 143 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 143 S C -0.136 174.478 174.600 0.024 0.000 1.157 143 S CA -0.251 57.977 58.200 0.047 0.000 0.826 143 S CB 1.507 64.728 63.200 0.035 0.000 1.139 143 S HN 1.261 nan 8.310 nan 0.000 0.474 144 G N 1.499 110.310 108.800 0.019 0.000 2.575 144 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 144 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 144 G C 0.086 174.988 174.900 0.003 0.000 1.264 144 G CA 0.695 45.801 45.100 0.010 0.000 0.935 144 G HN 0.796 nan 8.290 nan 0.000 0.568 145 D N 0.351 120.751 120.400 -0.000 0.000 2.178 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.201 145 D C 2.793 179.083 176.300 -0.016 0.000 0.980 145 D CA 2.170 56.165 54.000 -0.008 0.000 0.842 145 D CB -0.767 40.032 40.800 -0.002 0.000 0.948 145 D HN 0.857 nan 8.370 nan 0.000 0.472 146 A N 1.172 123.984 122.820 -0.013 0.000 1.892 146 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 146 A C 2.344 179.887 177.584 -0.067 0.000 1.188 146 A CA 2.655 54.675 52.037 -0.028 0.000 0.631 146 A CB -0.823 18.163 19.000 -0.023 0.000 0.822 146 A HN 0.266 nan 8.150 nan 0.000 0.447 147 A N -0.763 122.027 122.820 -0.050 0.000 1.873 147 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 147 A C 2.248 179.813 177.584 -0.031 0.000 1.186 147 A CA 1.767 53.777 52.037 -0.045 0.000 0.616 147 A CB -0.984 18.058 19.000 0.071 0.000 0.823 147 A HN 0.452 nan 8.150 nan 0.000 0.442 148 V N 0.077 119.976 119.914 -0.025 0.000 2.295 148 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 148 V C 2.516 178.552 176.094 -0.095 0.000 1.049 148 V CA 2.325 64.603 62.300 -0.038 0.000 1.024 148 V CB -0.846 30.957 31.823 -0.032 0.000 0.648 148 V HN 0.709 nan 8.190 nan 0.000 0.447 149 E N 0.068 120.198 120.200 -0.117 0.000 2.077 149 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 149 E C 2.286 178.715 176.600 -0.285 0.000 0.989 149 E CA 1.388 57.657 56.400 -0.219 0.000 0.800 149 E CB -0.188 29.447 29.700 -0.110 0.000 0.746 149 E HN 0.566 nan 8.360 nan 0.000 0.452 150 A N 1.450 124.204 122.820 -0.110 0.000 1.858 150 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 150 A C 1.905 179.484 177.584 -0.007 0.000 1.190 150 A CA 1.659 53.685 52.037 -0.019 0.000 0.617 150 A CB -0.684 18.232 19.000 -0.141 0.000 0.827 150 A HN 0.246 nan 8.150 nan 0.000 0.443 151 N N 0.645 119.338 118.700 -0.012 0.000 2.137 151 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 151 N C 2.076 177.586 175.510 -0.000 0.000 1.017 151 N CA 1.881 54.964 53.050 0.055 0.000 0.859 151 N CB -0.597 37.934 38.487 0.073 0.000 1.002 151 N HN 0.664 nan 8.380 nan 0.000 0.428 152 S N 0.073 115.690 115.700 -0.138 0.000 2.374 152 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 152 S C 1.877 176.409 174.600 -0.113 0.000 1.037 152 S CA 0.962 59.045 58.200 -0.194 0.000 1.024 152 S CB -0.632 62.357 63.200 -0.351 0.000 0.861 152 S HN 0.327 nan 8.310 nan 0.000 0.456 153 Y N 1.812 122.154 120.300 0.070 0.000 2.263 153 Y HA 0.247 4.797 4.550 -0.000 0.000 0.292 153 Y C 2.349 178.363 175.900 0.189 0.000 1.130 153 Y CA 0.200 58.361 58.100 0.101 0.000 1.179 153 Y CB -0.822 37.665 38.460 0.045 0.000 0.998 153 Y HN 0.211 nan 8.280 nan 0.000 0.532 154 L N -0.316 121.076 121.223 0.282 0.000 2.046 154 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 154 L C 1.881 178.867 176.870 0.194 0.000 1.077 154 L CA 1.489 56.467 54.840 0.229 0.000 0.747 154 L CB -0.450 41.722 42.059 0.188 0.000 0.896 154 L HN 0.154 nan 8.230 nan 0.000 0.432 155 D N -1.197 119.301 120.400 0.164 0.000 2.183 155 D HA -0.192 4.448 4.640 -0.000 0.000 0.203 155 D C 1.900 178.295 176.300 0.159 0.000 0.969 155 D CA 0.973 55.050 54.000 0.129 0.000 0.842 155 D CB -0.055 40.800 40.800 0.092 0.000 0.957 155 D HN 0.312 nan 8.370 nan 0.000 0.484 156 Y N 1.995 122.351 120.300 0.092 0.000 2.145 156 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 156 Y C 2.334 178.303 175.900 0.116 0.000 1.145 156 Y CA 1.910 60.071 58.100 0.102 0.000 1.148 156 Y CB -0.323 38.223 38.460 0.143 0.000 0.981 156 Y HN -0.054 nan 8.280 nan 0.000 0.507 157 A N 0.596 123.571 122.820 0.259 0.000 1.883 157 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 157 A C 2.291 179.921 177.584 0.077 0.000 1.186 157 A CA 2.201 54.356 52.037 0.196 0.000 0.624 157 A CB -1.282 17.921 19.000 0.338 0.000 0.822 157 A HN 0.597 nan 8.150 nan 0.000 0.444 158 I N -0.035 120.581 120.570 0.077 0.000 2.091 158 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 158 I C 2.369 178.487 176.117 0.002 0.000 1.061 158 I CA 1.634 62.959 61.300 0.041 0.000 1.317 158 I CB -0.581 37.453 38.000 0.056 0.000 1.031 158 I HN 0.343 nan 8.210 nan 0.000 0.401 159 N N 0.956 119.642 118.700 -0.024 0.000 2.060 159 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 159 N C 1.842 177.287 175.510 -0.108 0.000 1.028 159 N CA 1.874 54.885 53.050 -0.065 0.000 0.861 159 N CB -0.438 37.997 38.487 -0.086 0.000 1.029 159 N HN 0.433 nan 8.380 nan 0.000 0.428 160 A N 0.464 123.176 122.820 -0.180 0.000 2.024 160 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 160 A C 2.052 179.592 177.584 -0.073 0.000 1.164 160 A CA 1.015 52.951 52.037 -0.168 0.000 0.643 160 A CB -0.401 18.476 19.000 -0.205 0.000 0.806 160 A HN 0.293 nan 8.150 nan 0.000 0.451 161 L N -0.228 120.974 121.223 -0.035 0.000 2.667 161 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 161 L C 0.637 177.500 176.870 -0.011 0.000 1.138 161 L CA 0.254 55.087 54.840 -0.011 0.000 0.921 161 L CB 0.053 42.121 42.059 0.015 0.000 1.180 161 L HN 0.502 nan 8.230 nan 0.000 0.487 162 S N 0.000 115.690 115.700 -0.017 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.204 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517