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 3peb_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSKLDRIRH FLNENKSGLA IVSDPVTVNY LTGFDCDPHE RQXFLFVYEN DATA SEQUENCE REPALFVPAL EVARASSVLD FPVFGYVDSE NPWQKIKAGL ASTDIPIIYA DATA SEQUENCE EFDNLNVTKF QGLQTVFEGR FENLTPFIHK XR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.038 52.037 0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 0.202 120.580 120.400 -0.037 0.000 2.097 3 K HA 0.152 4.476 4.320 0.007 0.000 0.205 3 K C 1.734 178.348 176.600 0.023 0.000 1.050 3 K CA 1.498 57.753 56.287 -0.053 0.000 0.938 3 K CB -0.571 31.793 32.500 -0.228 0.000 0.718 3 K HN 0.504 nan 8.250 nan 0.000 0.442 4 L N 1.079 122.319 121.223 0.028 0.000 2.093 4 L HA -0.195 4.149 4.340 0.007 0.000 0.208 4 L C 1.721 178.636 176.870 0.074 0.000 1.085 4 L CA 0.938 55.809 54.840 0.053 0.000 0.755 4 L CB -0.400 41.681 42.059 0.037 0.000 0.904 4 L HN 0.163 nan 8.230 nan 0.000 0.435 5 D N -0.044 120.398 120.400 0.070 0.000 2.123 5 D HA -0.219 4.425 4.640 0.007 0.000 0.196 5 D C 2.239 178.617 176.300 0.130 0.000 0.992 5 D CA 1.137 55.188 54.000 0.084 0.000 0.833 5 D CB -0.058 40.779 40.800 0.061 0.000 0.954 5 D HN 0.141 nan 8.370 nan 0.000 0.455 6 R N 0.463 121.048 120.500 0.142 0.000 2.092 6 R HA -0.041 4.303 4.340 0.007 0.000 0.231 6 R C 2.215 178.716 176.300 0.335 0.000 1.119 6 R CA 0.686 56.925 56.100 0.231 0.000 0.970 6 R CB -0.288 30.138 30.300 0.210 0.000 0.864 6 R HN 0.073 nan 8.270 nan 0.000 0.440 7 I N 0.762 121.498 120.570 0.277 0.000 2.179 7 I HA -0.250 3.924 4.170 0.007 0.000 0.242 7 I C 2.172 178.383 176.117 0.157 0.000 1.088 7 I CA 1.560 63.005 61.300 0.243 0.000 1.357 7 I CB -0.822 37.281 38.000 0.171 0.000 1.051 7 I HN 0.286 nan 8.210 nan 0.000 0.409 8 R N -0.469 120.110 120.500 0.131 0.000 2.096 8 R HA -0.211 4.133 4.340 0.007 0.000 0.235 8 R C 2.321 178.665 176.300 0.073 0.000 1.127 8 R CA 1.393 57.547 56.100 0.089 0.000 0.968 8 R CB -0.566 29.783 30.300 0.082 0.000 0.861 8 R HN 0.455 nan 8.270 nan 0.000 0.440 9 H N -0.002 119.085 119.070 0.029 0.000 2.353 9 H HA -0.165 4.394 4.556 0.006 0.000 0.300 9 H C 1.800 177.080 175.328 -0.081 0.000 1.090 9 H CA 1.950 57.996 56.048 -0.004 0.000 1.327 9 H CB -0.207 29.578 29.762 0.039 0.000 1.383 9 H HN 0.182 nan 8.280 nan 0.000 0.508 10 F N 0.568 120.393 119.950 -0.209 0.000 2.134 10 F HA -0.179 4.351 4.527 0.006 0.000 0.299 10 F C 1.947 177.452 175.800 -0.493 0.000 1.097 10 F CA 1.462 59.138 58.000 -0.539 0.000 1.264 10 F CB -0.385 37.910 39.000 -1.175 0.000 1.001 10 F HN 0.165 nan 8.300 nan 0.000 0.479 11 L N 0.386 121.451 121.223 -0.262 0.000 2.012 11 L HA -0.293 4.051 4.340 0.007 0.000 0.210 11 L C 2.577 179.267 176.870 -0.300 0.000 1.073 11 L CA 1.877 56.550 54.840 -0.278 0.000 0.748 11 L CB -1.081 40.944 42.059 -0.057 0.000 0.891 11 L HN 0.355 nan 8.230 nan 0.000 0.431 12 N N 0.383 118.934 118.700 -0.249 0.000 2.084 12 N HA -0.233 4.512 4.740 0.007 0.000 0.190 12 N C 1.705 177.034 175.510 -0.302 0.000 1.030 12 N CA 1.533 54.446 53.050 -0.227 0.000 0.849 12 N CB 0.032 38.404 38.487 -0.193 0.000 1.012 12 N HN 0.412 nan 8.380 nan 0.000 0.423 13 E N -0.064 119.873 120.200 -0.439 0.000 2.171 13 E HA -0.110 4.244 4.350 0.007 0.000 0.197 13 E C 0.669 177.048 176.600 -0.369 0.000 0.997 13 E CA 0.799 56.950 56.400 -0.415 0.000 0.810 13 E CB -0.030 29.377 29.700 -0.487 0.000 0.738 13 E HN 0.440 nan 8.360 nan 0.000 0.467 14 N N 0.237 118.656 118.700 -0.469 0.000 2.235 14 N HA 0.043 4.787 4.740 0.007 0.000 0.209 14 N C -0.600 174.815 175.510 -0.159 0.000 1.122 14 N CA 0.108 52.943 53.050 -0.359 0.000 0.845 14 N CB 0.714 38.831 38.487 -0.617 0.000 1.004 14 N HN 0.051 nan 8.380 nan 0.000 0.499 15 K N 0.401 120.709 120.400 -0.152 0.000 3.071 15 K HA -0.146 4.179 4.320 0.007 0.000 0.265 15 K C -0.354 176.224 176.600 -0.036 0.000 1.060 15 K CA 0.337 56.575 56.287 -0.082 0.000 0.767 15 K CB -1.636 30.826 32.500 -0.064 0.000 1.241 15 K HN 0.073 nan 8.250 nan 0.000 0.486 16 S N -0.979 114.706 115.700 -0.025 0.000 2.472 16 S HA 0.552 5.026 4.470 0.007 0.000 0.303 16 S C 1.191 175.805 174.600 0.023 0.000 1.099 16 S CA -0.028 58.196 58.200 0.040 0.000 1.077 16 S CB 1.693 65.021 63.200 0.214 0.000 1.031 16 S HN 0.355 nan 8.310 nan 0.000 0.487 17 G N 2.757 111.577 108.800 0.033 0.000 2.880 17 G HA2 0.343 4.307 3.960 0.007 0.000 0.209 17 G HA3 0.343 4.307 3.960 0.007 0.000 0.209 17 G C -0.219 174.741 174.900 0.099 0.000 1.157 17 G CA 0.226 45.370 45.100 0.074 0.000 0.779 17 G HN 0.657 nan 8.290 nan 0.000 0.539 18 L N -0.333 120.903 121.223 0.021 0.000 2.611 18 L HA 0.730 5.074 4.340 0.007 0.000 0.260 18 L C -1.151 175.700 176.870 -0.033 0.000 0.924 18 L CA -0.887 53.903 54.840 -0.083 0.000 0.901 18 L CB 1.639 43.557 42.059 -0.235 0.000 1.369 18 L HN 0.032 nan 8.230 nan 0.000 0.415 19 A N 5.585 128.395 122.820 -0.017 0.000 2.317 19 A HA 0.838 5.162 4.320 0.007 0.000 0.327 19 A C -0.787 176.795 177.584 -0.003 0.000 1.178 19 A CA -0.414 51.655 52.037 0.053 0.000 0.817 19 A CB 0.620 19.675 19.000 0.092 0.000 1.189 19 A HN 0.645 nan 8.150 nan 0.000 0.489 20 I N 3.222 123.808 120.570 0.027 0.000 2.354 20 I HA 0.270 4.444 4.170 0.007 0.000 0.286 20 I C -0.725 175.444 176.117 0.086 0.000 1.007 20 I CA -0.629 60.660 61.300 -0.017 0.000 1.167 20 I CB 1.588 39.574 38.000 -0.023 0.000 1.320 20 I HN 0.271 nan 8.210 nan 0.000 0.458 21 V N 5.648 125.597 119.914 0.058 0.000 2.394 21 V HA 0.210 4.334 4.120 0.007 0.000 0.282 21 V C 0.879 177.072 176.094 0.164 0.000 1.031 21 V CA 0.040 62.410 62.300 0.118 0.000 0.881 21 V CB 1.515 33.396 31.823 0.097 0.000 0.982 21 V HN 0.939 nan 8.190 nan 0.000 0.451 22 S N 1.560 117.374 115.700 0.190 0.000 2.554 22 S HA 0.119 4.593 4.470 0.007 0.000 0.227 22 S C 0.492 175.135 174.600 0.073 0.000 1.050 22 S CA -0.224 58.071 58.200 0.158 0.000 0.927 22 S CB 0.186 63.552 63.200 0.277 0.000 0.859 22 S HN 0.663 nan 8.310 nan 0.000 0.494 23 D N 3.630 124.082 120.400 0.087 0.000 2.371 23 D HA 0.301 4.946 4.640 0.007 0.000 0.256 23 D C -1.830 174.500 176.300 0.050 0.000 1.193 23 D CA -1.989 52.046 54.000 0.059 0.000 0.881 23 D CB 1.582 42.416 40.800 0.058 0.000 1.143 23 D HN -0.002 nan 8.370 nan 0.000 0.473 24 P HA -0.148 nan 4.420 nan 0.000 0.218 24 P C 1.526 178.841 177.300 0.025 0.000 1.148 24 P CA 0.508 63.618 63.100 0.016 0.000 0.822 24 P CB 0.365 32.056 31.700 -0.015 0.000 0.784 25 V N -0.558 119.371 119.914 0.025 0.000 2.343 25 V HA -0.237 3.887 4.120 0.007 0.000 0.247 25 V C 2.242 178.385 176.094 0.081 0.000 1.051 25 V CA 2.557 64.877 62.300 0.032 0.000 1.036 25 V CB -1.788 30.040 31.823 0.007 0.000 0.654 25 V HN 0.203 nan 8.190 nan 0.000 0.451 26 T N -0.153 114.452 114.554 0.085 0.000 2.777 26 T HA -0.130 4.224 4.350 0.007 0.000 0.266 26 T C 1.979 176.791 174.700 0.187 0.000 1.040 26 T CA 1.444 63.631 62.100 0.146 0.000 1.141 26 T CB -0.214 68.719 68.868 0.109 0.000 0.868 26 T HN 0.268 nan 8.240 nan 0.000 0.444 27 V N 2.522 122.523 119.914 0.144 0.000 2.287 27 V HA -0.222 3.902 4.120 0.007 0.000 0.248 27 V C 2.551 178.748 176.094 0.172 0.000 1.053 27 V CA 2.000 64.400 62.300 0.167 0.000 1.027 27 V CB -0.766 31.161 31.823 0.173 0.000 0.646 27 V HN 0.464 nan 8.190 nan 0.000 0.447 28 N N -0.497 118.279 118.700 0.127 0.000 2.120 28 N HA -0.242 4.502 4.740 0.007 0.000 0.188 28 N C 1.813 177.399 175.510 0.128 0.000 1.024 28 N CA 1.875 54.984 53.050 0.099 0.000 0.852 28 N CB -0.445 38.064 38.487 0.036 0.000 1.003 28 N HN 0.583 nan 8.380 nan 0.000 0.424 29 Y N 0.743 121.062 120.300 0.032 0.000 2.128 29 Y HA -0.098 4.457 4.550 0.008 0.000 0.284 29 Y C 1.829 177.754 175.900 0.041 0.000 1.154 29 Y CA 1.655 59.768 58.100 0.022 0.000 1.149 29 Y CB -0.340 38.121 38.460 0.001 0.000 0.976 29 Y HN 0.128 nan 8.280 nan 0.000 0.505 30 L N -0.860 120.343 121.223 -0.033 0.000 2.270 30 L HA -0.049 4.295 4.340 0.007 0.000 0.210 30 L C 2.072 178.940 176.870 -0.004 0.000 1.104 30 L CA 1.641 56.425 54.840 -0.094 0.000 0.804 30 L CB -0.417 41.681 42.059 0.065 0.000 0.937 30 L HN 0.436 nan 8.230 nan 0.000 0.450 31 T N -6.206 108.400 114.554 0.086 0.000 2.969 31 T HA 0.270 4.624 4.350 0.007 0.000 0.258 31 T C 1.399 176.178 174.700 0.131 0.000 0.962 31 T CA 0.537 62.735 62.100 0.163 0.000 0.903 31 T CB 1.053 70.098 68.868 0.296 0.000 1.177 31 T HN 0.284 nan 8.240 nan 0.000 0.511 32 G N 1.455 110.317 108.800 0.103 0.000 2.179 32 G HA2 -0.236 3.728 3.960 0.007 0.000 0.260 32 G HA3 -0.236 3.728 3.960 0.007 0.000 0.260 32 G C -0.184 174.800 174.900 0.139 0.000 0.977 32 G CA 0.138 45.291 45.100 0.088 0.000 0.641 32 G HN 0.707 nan 8.290 nan 0.000 0.533 33 F N 2.255 122.220 119.950 0.026 0.000 2.404 33 F HA 0.622 5.158 4.527 0.014 0.000 0.358 33 F C -0.200 175.615 175.800 0.024 0.000 1.120 33 F CA -1.858 56.152 58.000 0.017 0.000 1.144 33 F CB 1.301 40.313 39.000 0.019 0.000 1.133 33 F HN 0.004 nan 8.300 nan 0.000 0.495 34 D N 6.061 126.089 120.400 -0.620 0.000 2.349 34 D HA 0.315 4.959 4.640 0.007 0.000 0.232 34 D C -1.489 174.374 176.300 -0.728 0.000 1.071 34 D CA 0.001 53.709 54.000 -0.486 0.000 0.832 34 D CB 1.119 41.773 40.800 -0.244 0.000 1.086 34 D HN 0.664 nan 8.370 nan 0.000 0.504 35 C N 4.409 123.385 119.300 -0.540 0.000 2.642 35 C HA 0.462 4.927 4.460 0.007 0.000 0.344 35 C C -1.367 173.521 174.990 -0.170 0.000 1.110 35 C CA -0.817 57.961 59.018 -0.400 0.000 1.298 35 C CB 1.262 28.750 27.740 -0.419 0.000 1.827 35 C HN 0.605 nan 8.230 nan 0.000 0.467 36 D N 6.370 126.700 120.400 -0.117 0.000 2.396 36 D HA 0.412 5.056 4.640 0.007 0.000 0.225 36 D C -1.283 175.006 176.300 -0.019 0.000 1.121 36 D CA -1.819 52.148 54.000 -0.054 0.000 0.853 36 D CB 1.715 42.484 40.800 -0.052 0.000 1.043 36 D HN 0.520 nan 8.370 nan 0.000 0.500 37 P HA -0.006 nan 4.420 nan 0.000 0.249 37 P C 0.440 177.792 177.300 0.087 0.000 1.229 37 P CA 0.240 63.350 63.100 0.016 0.000 0.788 37 P CB 0.350 32.039 31.700 -0.017 0.000 1.072 38 H N 1.918 120.969 119.070 -0.033 0.000 1.452 38 H HA -0.250 4.309 4.556 0.006 0.000 0.090 38 H C 0.756 176.081 175.328 -0.005 0.000 0.629 38 H CA 2.310 58.347 56.048 -0.019 0.000 1.901 38 H CB -1.500 28.249 29.762 -0.022 0.000 2.257 38 H HN 0.157 nan 8.280 nan 0.000 0.961 39 E N 1.606 121.644 120.200 -0.270 0.000 2.479 39 E HA 0.140 4.494 4.350 0.007 0.000 0.193 39 E C 0.702 177.273 176.600 -0.048 0.000 1.049 39 E CA -0.073 56.201 56.400 -0.210 0.000 0.870 39 E CB 0.474 29.985 29.700 -0.316 0.000 0.944 39 E HN 0.252 nan 8.360 nan 0.000 0.492 40 R N 0.892 121.388 120.500 -0.007 0.000 2.541 40 R HA 0.223 4.567 4.340 0.007 0.000 0.263 40 R C 0.565 176.888 176.300 0.039 0.000 1.112 40 R CA -0.568 55.571 56.100 0.065 0.000 1.170 40 R CB 0.592 30.914 30.300 0.037 0.000 1.167 40 R HN -0.037 nan 8.270 nan 0.000 0.582 44 L N 3.822 125.000 121.223 -0.075 0.000 2.272 44 L HA 0.686 5.030 4.340 0.007 0.000 0.289 44 L C -1.425 175.314 176.870 -0.218 0.000 1.032 44 L CA -0.160 54.665 54.840 -0.025 0.000 0.810 44 L CB 0.288 42.412 42.059 0.109 0.000 1.205 44 L HN 0.388 nan 8.230 nan 0.000 0.422 45 F N 5.484 125.529 119.950 0.159 0.000 2.313 45 F HA 0.385 4.915 4.527 0.005 0.000 0.369 45 F C 0.067 175.789 175.800 -0.130 0.000 1.109 45 F CA -0.640 57.343 58.000 -0.029 0.000 1.132 45 F CB 1.116 40.120 39.000 0.007 0.000 1.291 45 F HN 0.103 nan 8.300 nan 0.000 0.496 46 V N 4.972 124.869 119.914 -0.028 0.000 2.288 46 V HA 0.178 4.302 4.120 0.007 0.000 0.266 46 V C -0.208 175.861 176.094 -0.042 0.000 1.048 46 V CA -0.998 61.285 62.300 -0.027 0.000 0.842 46 V CB -0.808 31.015 31.823 0.001 0.000 1.064 46 V HN 0.459 nan 8.190 nan 0.000 0.472 47 Y N 1.744 122.084 120.300 0.066 0.000 2.397 47 Y HA 0.045 4.601 4.550 0.009 0.000 0.335 47 Y C 1.653 177.569 175.900 0.027 0.000 1.213 47 Y CA 0.176 58.306 58.100 0.051 0.000 1.391 47 Y CB 0.687 39.173 38.460 0.043 0.000 1.293 47 Y HN 0.649 nan 8.280 nan 0.000 0.557 48 E N 1.313 121.633 120.200 0.200 0.000 2.072 48 E HA -0.259 4.095 4.350 0.007 0.000 0.191 48 E C 0.459 177.112 176.600 0.087 0.000 0.985 48 E CA 1.462 57.923 56.400 0.102 0.000 0.801 48 E CB 0.100 29.839 29.700 0.064 0.000 0.750 48 E HN 0.693 nan 8.360 nan 0.000 0.452 49 N N -0.251 118.506 118.700 0.095 0.000 2.536 49 N HA 0.176 4.920 4.740 0.007 0.000 0.286 49 N C -1.542 173.976 175.510 0.012 0.000 1.577 49 N CA -0.182 52.894 53.050 0.042 0.000 0.883 49 N CB 0.492 38.989 38.487 0.017 0.000 1.390 49 N HN -0.036 nan 8.380 nan 0.000 0.491 50 R N -0.565 119.956 120.500 0.035 0.000 2.799 50 R HA 0.305 4.649 4.340 0.007 0.000 0.270 50 R C -0.820 175.511 176.300 0.051 0.000 1.010 50 R CA -0.874 55.207 56.100 -0.033 0.000 0.916 50 R CB 1.430 31.573 30.300 -0.261 0.000 1.228 50 R HN 0.179 nan 8.270 nan 0.000 0.469 51 E N 2.047 122.267 120.200 0.033 0.000 2.437 51 E HA 0.057 4.411 4.350 0.007 0.000 0.263 51 E C -1.992 174.662 176.600 0.089 0.000 1.030 51 E CA -1.318 55.116 56.400 0.057 0.000 0.934 51 E CB 0.573 30.324 29.700 0.084 0.000 0.943 51 E HN 0.162 nan 8.360 nan 0.000 0.444 52 P HA 0.195 nan 4.420 nan 0.000 0.274 52 P C -1.606 175.711 177.300 0.029 0.000 1.256 52 P CA -0.328 62.677 63.100 -0.158 0.000 0.795 52 P CB 0.948 32.173 31.700 -0.792 0.000 1.038 53 A N 0.593 123.581 122.820 0.281 0.000 2.486 53 A HA 0.655 4.980 4.320 0.007 0.000 0.300 53 A C -1.698 176.307 177.584 0.703 0.000 1.048 53 A CA -0.578 51.805 52.037 0.576 0.000 0.696 53 A CB 1.016 20.369 19.000 0.588 0.000 1.278 53 A HN 0.484 nan 8.150 nan 0.000 0.405 54 L N 1.627 123.291 121.223 0.736 0.000 2.322 54 L HA 0.816 5.161 4.340 0.007 0.000 0.281 54 L C -1.367 175.806 176.870 0.506 0.000 1.014 54 L CA -0.515 54.656 54.840 0.551 0.000 0.815 54 L CB 1.180 43.461 42.059 0.370 0.000 1.247 54 L HN 0.625 nan 8.230 nan 0.000 0.421 55 F N 6.512 126.587 119.950 0.209 0.000 2.444 55 F HA 0.748 5.277 4.527 0.003 0.000 0.342 55 F C -0.681 175.101 175.800 -0.030 0.000 1.121 55 F CA -0.398 57.525 58.000 -0.128 0.000 0.997 55 F CB 1.406 40.353 39.000 -0.088 0.000 1.130 55 F HN 0.422 nan 8.300 nan 0.000 0.454 56 V N 2.889 122.408 119.914 -0.658 0.000 3.181 56 V HA 0.715 4.839 4.120 0.007 0.000 0.308 56 V C -2.907 172.887 176.094 -0.501 0.000 1.214 56 V CA -2.905 59.160 62.300 -0.390 0.000 1.053 56 V CB 1.542 33.283 31.823 -0.137 0.000 1.069 56 V HN 0.567 nan 8.190 nan 0.000 0.441 57 P HA 0.190 nan 4.420 nan 0.000 0.266 57 P C 0.842 177.937 177.300 -0.342 0.000 1.193 57 P CA 0.813 63.635 63.100 -0.463 0.000 0.770 57 P CB 0.692 32.182 31.700 -0.350 0.000 0.836 58 A N 3.717 126.323 122.820 -0.356 0.000 1.917 58 A HA -0.235 4.089 4.320 0.007 0.000 0.219 58 A C 1.897 179.399 177.584 -0.135 0.000 1.182 58 A CA 2.396 54.315 52.037 -0.197 0.000 0.633 58 A CB -1.751 17.156 19.000 -0.154 0.000 0.819 58 A HN 0.716 nan 8.150 nan 0.000 0.448 59 L N -2.584 118.554 121.223 -0.142 0.000 2.189 59 L HA -0.113 4.231 4.340 0.007 0.000 0.214 59 L C 1.562 178.404 176.870 -0.047 0.000 1.097 59 L CA 2.281 57.070 54.840 -0.085 0.000 0.764 59 L CB -0.566 41.442 42.059 -0.084 0.000 0.900 59 L HN 0.244 nan 8.230 nan 0.000 0.436 60 E N 0.128 120.301 120.200 -0.044 0.000 2.472 60 E HA 0.084 4.438 4.350 0.007 0.000 0.196 60 E C 2.379 178.969 176.600 -0.017 0.000 1.033 60 E CA 0.515 56.935 56.400 0.033 0.000 0.886 60 E CB 0.219 29.990 29.700 0.118 0.000 0.944 60 E HN 0.465 nan 8.360 nan 0.000 0.492 61 V N 1.729 121.604 119.914 -0.066 0.000 2.343 61 V HA -0.268 3.856 4.120 0.007 0.000 0.247 61 V C 2.485 178.534 176.094 -0.074 0.000 1.051 61 V CA 2.032 64.282 62.300 -0.083 0.000 1.036 61 V CB -0.743 31.049 31.823 -0.050 0.000 0.654 61 V HN 0.251 nan 8.190 nan 0.000 0.451 62 A N -0.018 122.778 122.820 -0.041 0.000 1.877 62 A HA -0.278 4.046 4.320 0.007 0.000 0.216 62 A C 2.408 179.974 177.584 -0.031 0.000 1.186 62 A CA 2.235 54.254 52.037 -0.030 0.000 0.620 62 A CB -0.581 18.410 19.000 -0.014 0.000 0.822 62 A HN 0.492 nan 8.150 nan 0.000 0.443 63 R N -0.541 119.960 120.500 0.002 0.000 2.066 63 R HA -0.070 4.274 4.340 0.007 0.000 0.232 63 R C 2.342 178.638 176.300 -0.008 0.000 1.131 63 R CA 1.442 57.576 56.100 0.057 0.000 0.955 63 R CB -0.423 29.975 30.300 0.162 0.000 0.851 63 R HN 0.437 nan 8.270 nan 0.000 0.432 64 A N 0.149 122.834 122.820 -0.226 0.000 1.877 64 A HA -0.141 4.183 4.320 0.007 0.000 0.216 64 A C 2.183 179.524 177.584 -0.405 0.000 1.186 64 A CA 1.976 53.565 52.037 -0.747 0.000 0.620 64 A CB -0.634 17.689 19.000 -1.128 0.000 0.822 64 A HN 0.437 nan 8.150 nan 0.000 0.443 65 S N 0.398 115.950 115.700 -0.247 0.000 2.399 65 S HA -0.154 4.320 4.470 0.007 0.000 0.231 65 S C 2.224 176.746 174.600 -0.131 0.000 1.022 65 S CA 1.608 59.705 58.200 -0.171 0.000 0.983 65 S CB -0.408 62.736 63.200 -0.094 0.000 0.803 65 S HN 0.907 nan 8.310 nan 0.000 0.480 66 S N 1.175 116.819 115.700 -0.094 0.000 2.481 66 S HA -0.010 4.464 4.470 0.007 0.000 0.231 66 S C 1.535 176.104 174.600 -0.053 0.000 0.996 66 S CA 0.790 58.958 58.200 -0.053 0.000 0.942 66 S CB -0.304 62.884 63.200 -0.020 0.000 0.768 66 S HN 0.515 nan 8.310 nan 0.000 0.520 67 V N -2.133 117.736 119.914 -0.076 0.000 3.477 67 V HA 0.552 4.677 4.120 0.007 0.000 0.297 67 V C -0.116 175.908 176.094 -0.117 0.000 1.433 67 V CA -0.532 61.739 62.300 -0.049 0.000 1.052 67 V CB -0.421 31.426 31.823 0.039 0.000 0.895 67 V HN 0.363 nan 8.190 nan 0.000 0.438 68 L N 0.327 121.404 121.223 -0.243 0.000 2.362 68 L HA 0.646 4.990 4.340 0.007 0.000 0.271 68 L C -0.258 176.377 176.870 -0.391 0.000 1.002 68 L CA -0.342 54.234 54.840 -0.441 0.000 0.818 68 L CB 2.059 43.623 42.059 -0.825 0.000 1.298 68 L HN -0.037 nan 8.230 nan 0.000 0.420 69 D N 1.161 121.366 120.400 -0.325 0.000 2.525 69 D HA 0.226 4.870 4.640 0.007 0.000 0.229 69 D C -0.817 175.493 176.300 0.017 0.000 1.202 69 D CA 0.130 54.066 54.000 -0.107 0.000 0.828 69 D CB 0.187 40.991 40.800 0.007 0.000 1.008 69 D HN 0.270 nan 8.370 nan 0.000 0.493 70 F N -2.466 117.513 119.950 0.048 0.000 2.640 70 F HA 0.761 5.288 4.527 -0.001 0.000 0.324 70 F C -2.816 173.032 175.800 0.079 0.000 1.077 70 F CA -3.263 54.779 58.000 0.069 0.000 0.965 70 F CB -0.183 38.875 39.000 0.097 0.000 1.351 70 F HN -0.359 nan 8.300 nan 0.000 0.487 71 P HA 0.273 nan 4.420 nan 0.000 0.268 71 P C -1.062 176.445 177.300 0.345 0.000 1.204 71 P CA -0.105 63.152 63.100 0.262 0.000 0.768 71 P CB 1.109 32.939 31.700 0.218 0.000 0.842 72 V N 4.838 124.891 119.914 0.233 0.000 2.540 72 V HA 0.649 4.774 4.120 0.007 0.000 0.302 72 V C -0.280 176.044 176.094 0.384 0.000 1.035 72 V CA -0.353 62.101 62.300 0.257 0.000 0.873 72 V CB 1.044 32.872 31.823 0.009 0.000 0.992 72 V HN 0.470 nan 8.190 nan 0.000 0.428 73 F N 1.992 122.039 119.950 0.162 0.000 2.643 73 F HA 1.054 5.589 4.527 0.014 0.000 0.314 73 F C 0.022 175.874 175.800 0.087 0.000 1.096 73 F CA -1.195 56.904 58.000 0.166 0.000 0.953 73 F CB 1.590 40.739 39.000 0.249 0.000 1.345 73 F HN 0.732 nan 8.300 nan 0.000 0.468 74 G N -0.022 108.775 108.800 -0.006 0.000 2.749 74 G HA2 0.616 4.580 3.960 0.007 0.000 0.300 74 G HA3 0.616 4.580 3.960 0.007 0.000 0.300 74 G C -2.541 172.353 174.900 -0.010 0.000 1.352 74 G CA -0.529 44.372 45.100 -0.331 0.000 0.789 74 G HN 1.356 nan 8.290 nan 0.000 0.509 75 Y N -0.889 119.241 120.300 -0.283 0.000 2.513 75 Y HA 0.706 5.259 4.550 0.005 0.000 0.340 75 Y C -0.281 175.571 175.900 -0.081 0.000 1.055 75 Y CA -1.731 56.325 58.100 -0.074 0.000 1.020 75 Y CB 0.936 39.422 38.460 0.043 0.000 1.301 75 Y HN 0.837 nan 8.280 nan 0.000 0.453 76 V N -0.340 119.521 119.914 -0.088 0.000 3.036 76 V HA 0.380 4.504 4.120 0.007 0.000 0.308 76 V C 0.366 176.395 176.094 -0.110 0.000 1.070 76 V CA -0.370 61.832 62.300 -0.163 0.000 1.056 76 V CB 1.364 33.153 31.823 -0.056 0.000 1.084 76 V HN 0.878 nan 8.190 nan 0.000 0.471 77 D N 1.163 121.494 120.400 -0.116 0.000 2.310 77 D HA -0.088 4.556 4.640 0.007 0.000 0.212 77 D C 2.196 178.534 176.300 0.064 0.000 0.965 77 D CA 1.706 55.690 54.000 -0.027 0.000 0.879 77 D CB -0.024 40.751 40.800 -0.042 0.000 0.921 77 D HN 0.892 nan 8.370 nan 0.000 0.510 78 S N -0.514 115.218 115.700 0.053 0.000 2.561 78 S HA -0.016 4.458 4.470 0.007 0.000 0.225 78 S C 0.698 175.360 174.600 0.103 0.000 0.977 78 S CA 0.017 58.258 58.200 0.069 0.000 0.926 78 S CB 0.032 63.261 63.200 0.048 0.000 0.769 78 S HN 0.157 nan 8.310 nan 0.000 0.533 79 E N 1.942 122.237 120.200 0.157 0.000 2.214 79 E HA 0.302 4.656 4.350 0.007 0.000 0.274 79 E C -0.764 175.946 176.600 0.183 0.000 0.977 79 E CA -0.856 55.651 56.400 0.178 0.000 0.827 79 E CB 0.605 30.439 29.700 0.223 0.000 1.130 79 E HN 0.151 nan 8.360 nan 0.000 0.394 80 N N 3.518 122.280 118.700 0.103 0.000 2.420 80 N HA 0.050 4.795 4.740 0.007 0.000 0.262 80 N C -1.755 173.680 175.510 -0.125 0.000 1.144 80 N CA -1.720 51.352 53.050 0.035 0.000 0.952 80 N CB 0.973 39.514 38.487 0.090 0.000 1.081 80 N HN 0.257 nan 8.380 nan 0.000 0.480 81 P HA -0.064 nan 4.420 nan 0.000 0.219 81 P C 0.899 177.797 177.300 -0.670 0.000 1.150 81 P CA 1.144 63.759 63.100 -0.809 0.000 0.814 81 P CB 0.010 30.855 31.700 -1.425 0.000 0.787 82 W N 0.884 122.099 121.300 -0.142 0.000 2.381 82 W HA -0.020 4.645 4.660 0.008 0.000 0.301 82 W C 2.760 179.197 176.519 -0.137 0.000 1.205 82 W CA 0.429 57.694 57.345 -0.135 0.000 1.285 82 W CB -1.366 28.046 29.460 -0.079 0.000 1.133 82 W HN 0.002 nan 8.180 nan 0.000 0.521 83 Q N 0.702 120.556 119.800 0.090 0.000 2.084 83 Q HA -0.220 4.124 4.340 0.007 0.000 0.202 83 Q C 2.083 178.092 176.000 0.015 0.000 0.978 83 Q CA 1.474 57.303 55.803 0.045 0.000 0.844 83 Q CB -0.358 28.416 28.738 0.060 0.000 0.898 83 Q HN 0.109 nan 8.270 nan 0.000 0.426 84 K N 1.126 121.528 120.400 0.003 0.000 2.057 84 K HA -0.113 4.212 4.320 0.007 0.000 0.207 84 K C 1.760 178.410 176.600 0.083 0.000 1.049 84 K CA 1.075 57.422 56.287 0.099 0.000 0.931 84 K CB -0.209 32.426 32.500 0.225 0.000 0.714 84 K HN 0.125 nan 8.250 nan 0.000 0.440 85 I N 0.485 120.908 120.570 -0.245 0.000 2.127 85 I HA -0.321 3.853 4.170 0.007 0.000 0.241 85 I C 2.236 178.300 176.117 -0.089 0.000 1.075 85 I CA 1.390 62.554 61.300 -0.227 0.000 1.334 85 I CB -0.289 37.465 38.000 -0.409 0.000 1.040 85 I HN 0.133 nan 8.210 nan 0.000 0.405 86 K N 1.516 121.836 120.400 -0.133 0.000 2.063 86 K HA -0.149 4.175 4.320 0.007 0.000 0.208 86 K C 1.990 178.532 176.600 -0.096 0.000 1.048 86 K CA 1.850 58.040 56.287 -0.162 0.000 0.928 86 K CB -0.387 32.038 32.500 -0.125 0.000 0.713 86 K HN 0.310 nan 8.250 nan 0.000 0.442 87 A N -0.487 122.317 122.820 -0.026 0.000 2.014 87 A HA 0.069 4.393 4.320 0.007 0.000 0.218 87 A C 2.275 179.841 177.584 -0.030 0.000 1.163 87 A CA 1.523 53.554 52.037 -0.010 0.000 0.652 87 A CB -0.810 18.212 19.000 0.036 0.000 0.808 87 A HN 0.477 nan 8.150 nan 0.000 0.449 88 G N -0.985 107.810 108.800 -0.009 0.000 2.603 88 G HA2 0.301 4.265 3.960 0.007 0.000 0.214 88 G HA3 0.301 4.265 3.960 0.007 0.000 0.214 88 G C 0.543 175.227 174.900 -0.361 0.000 1.140 88 G CA -0.070 44.882 45.100 -0.247 0.000 0.800 88 G HN 0.364 nan 8.290 nan 0.000 0.533 89 L N 1.062 122.158 121.223 -0.212 0.000 2.275 89 L HA 0.458 4.802 4.340 0.007 0.000 0.288 89 L C 1.647 178.439 176.870 -0.131 0.000 1.046 89 L CA -0.747 53.992 54.840 -0.168 0.000 0.805 89 L CB 1.872 43.842 42.059 -0.148 0.000 1.193 89 L HN 0.104 nan 8.230 nan 0.000 0.426 90 A N 2.222 124.966 122.820 -0.127 0.000 1.930 90 A HA -0.086 4.238 4.320 0.007 0.000 0.217 90 A C 1.239 178.769 177.584 -0.090 0.000 1.175 90 A CA 1.133 53.101 52.037 -0.116 0.000 0.627 90 A CB -0.023 18.897 19.000 -0.134 0.000 0.815 90 A HN 0.569 nan 8.150 nan 0.000 0.443 91 S N -0.617 115.046 115.700 -0.062 0.000 2.566 91 S HA 0.436 4.910 4.470 0.007 0.000 0.324 91 S C 0.514 175.207 174.600 0.154 0.000 1.081 91 S CA 0.135 58.345 58.200 0.016 0.000 1.105 91 S CB 0.804 63.983 63.200 -0.035 0.000 0.981 91 S HN 0.559 nan 8.310 nan 0.000 0.464 92 T N 0.196 114.783 114.554 0.056 0.000 3.058 92 T HA 0.259 4.613 4.350 0.007 0.000 0.278 92 T C -0.239 174.538 174.700 0.127 0.000 0.974 92 T CA -0.307 61.814 62.100 0.035 0.000 0.893 92 T CB 0.052 68.702 68.868 -0.364 0.000 1.138 92 T HN 0.471 nan 8.240 nan 0.000 0.529 93 D N 1.466 121.921 120.400 0.092 0.000 2.467 93 D HA 0.492 5.136 4.640 0.007 0.000 0.220 93 D C -0.940 175.408 176.300 0.080 0.000 1.103 93 D CA -0.645 53.397 54.000 0.070 0.000 0.886 93 D CB 0.014 40.828 40.800 0.023 0.000 1.025 93 D HN 0.429 nan 8.370 nan 0.000 0.514 94 I N 5.149 125.768 120.570 0.081 0.000 2.468 94 I HA 0.262 4.436 4.170 0.007 0.000 0.285 94 I C -1.646 174.458 176.117 -0.021 0.000 1.039 94 I CA -2.064 59.261 61.300 0.040 0.000 1.074 94 I CB 2.502 40.530 38.000 0.048 0.000 1.228 94 I HN 0.121 nan 8.210 nan 0.000 0.436 95 P HA -0.021 nan 4.420 nan 0.000 0.215 95 P C -0.038 177.217 177.300 -0.075 0.000 1.153 95 P CA 1.450 64.528 63.100 -0.036 0.000 0.853 95 P CB 0.280 31.967 31.700 -0.022 0.000 0.788 96 I N -0.729 119.787 120.570 -0.091 0.000 2.447 96 I HA 0.311 4.485 4.170 0.007 0.000 0.287 96 I C -0.366 175.640 176.117 -0.185 0.000 1.023 96 I CA -0.684 60.532 61.300 -0.139 0.000 1.083 96 I CB 2.203 40.154 38.000 -0.082 0.000 1.245 96 I HN -0.276 nan 8.210 nan 0.000 0.434 97 I N 5.857 126.207 120.570 -0.367 0.000 2.465 97 I HA 0.354 4.528 4.170 0.007 0.000 0.291 97 I C -1.031 174.894 176.117 -0.320 0.000 1.014 97 I CA -0.728 60.321 61.300 -0.420 0.000 1.093 97 I CB 1.731 39.187 38.000 -0.906 0.000 1.267 97 I HN 0.373 nan 8.210 nan 0.000 0.431 98 Y N 4.365 124.613 120.300 -0.088 0.000 2.323 98 Y HA 0.702 5.255 4.550 0.006 0.000 0.331 98 Y C 0.427 176.386 175.900 0.098 0.000 1.092 98 Y CA -0.168 57.949 58.100 0.027 0.000 1.150 98 Y CB 1.743 40.257 38.460 0.089 0.000 1.200 98 Y HN 0.625 nan 8.280 nan 0.000 0.472 99 A N 2.232 125.214 122.820 0.271 0.000 2.594 99 A HA 0.579 4.903 4.320 0.007 0.000 0.291 99 A C -1.300 176.433 177.584 0.248 0.000 1.105 99 A CA -1.060 51.181 52.037 0.340 0.000 0.694 99 A CB 1.158 20.509 19.000 0.585 0.000 1.291 99 A HN 0.726 nan 8.150 nan 0.000 0.410 100 E N 1.433 121.794 120.200 0.269 0.000 1.941 100 E HA 0.227 4.581 4.350 0.007 0.000 0.275 100 E C -0.421 176.361 176.600 0.304 0.000 1.113 100 E CA -0.390 56.130 56.400 0.201 0.000 0.878 100 E CB 0.113 29.906 29.700 0.155 0.000 1.070 100 E HN 0.525 nan 8.360 nan 0.000 0.399 101 F N 1.229 121.191 119.950 0.020 0.000 2.365 101 F HA -0.091 4.439 4.527 0.006 0.000 0.300 101 F C 1.509 177.280 175.800 -0.049 0.000 1.090 101 F CA 0.699 58.663 58.000 -0.060 0.000 1.408 101 F CB -0.162 38.785 39.000 -0.090 0.000 1.060 101 F HN 0.360 nan 8.300 nan 0.000 0.534 102 D N -0.906 119.592 120.400 0.163 0.000 2.317 102 D HA -0.109 4.535 4.640 0.007 0.000 0.211 102 D C 2.150 178.487 176.300 0.062 0.000 0.966 102 D CA 0.576 54.622 54.000 0.077 0.000 0.876 102 D CB -0.169 40.654 40.800 0.037 0.000 0.927 102 D HN 0.286 nan 8.370 nan 0.000 0.519 103 N N -0.159 118.595 118.700 0.090 0.000 2.508 103 N HA 0.004 4.748 4.740 0.007 0.000 0.186 103 N C 0.302 175.868 175.510 0.094 0.000 1.034 103 N CA -0.068 53.031 53.050 0.082 0.000 0.885 103 N CB 0.538 39.081 38.487 0.093 0.000 1.135 103 N HN 0.080 nan 8.380 nan 0.000 0.435 104 L N 3.595 124.894 121.223 0.126 0.000 2.513 104 L HA -0.009 4.335 4.340 0.007 0.000 0.272 104 L C 0.168 177.075 176.870 0.062 0.000 1.187 104 L CA -0.473 54.451 54.840 0.139 0.000 0.895 104 L CB 0.309 42.468 42.059 0.168 0.000 1.147 104 L HN 0.399 nan 8.230 nan 0.000 0.483 105 N N 2.874 121.625 118.700 0.086 0.000 2.408 105 N HA 0.073 4.817 4.740 0.007 0.000 0.260 105 N C 0.637 176.178 175.510 0.052 0.000 1.242 105 N CA -0.744 52.334 53.050 0.047 0.000 0.959 105 N CB 0.769 39.289 38.487 0.056 0.000 1.201 105 N HN 0.238 nan 8.380 nan 0.000 0.511 106 V N -0.057 119.869 119.914 0.020 0.000 2.515 106 V HA -0.205 3.919 4.120 0.007 0.000 0.250 106 V C 2.072 178.200 176.094 0.057 0.000 1.058 106 V CA 2.138 64.460 62.300 0.037 0.000 1.064 106 V CB -1.184 30.639 31.823 -0.001 0.000 0.675 106 V HN 0.811 nan 8.190 nan 0.000 0.461 107 T N -0.205 114.380 114.554 0.050 0.000 2.684 107 T HA -0.232 4.123 4.350 0.007 0.000 0.267 107 T C 1.938 176.667 174.700 0.049 0.000 1.036 107 T CA 1.627 63.752 62.100 0.042 0.000 1.148 107 T CB -0.203 68.716 68.868 0.086 0.000 0.863 107 T HN 0.479 nan 8.240 nan 0.000 0.436 108 K N 0.030 120.538 120.400 0.179 0.000 2.103 108 K HA 0.017 4.341 4.320 0.007 0.000 0.204 108 K C 2.022 178.697 176.600 0.126 0.000 1.052 108 K CA 0.889 57.374 56.287 0.329 0.000 0.945 108 K CB -0.310 32.492 32.500 0.504 0.000 0.722 108 K HN 0.232 nan 8.250 nan 0.000 0.443 109 F N 2.851 122.745 119.950 -0.092 0.000 2.095 109 F HA -0.224 4.307 4.527 0.007 0.000 0.298 109 F C 2.184 177.772 175.800 -0.353 0.000 1.104 109 F CA 1.617 59.457 58.000 -0.267 0.000 1.232 109 F CB -0.224 38.590 39.000 -0.311 0.000 0.987 109 F HN 0.030 nan 8.300 nan 0.000 0.475 110 Q N -0.231 119.355 119.800 -0.357 0.000 2.084 110 Q HA -0.140 4.204 4.340 0.007 0.000 0.202 110 Q C 2.527 178.157 176.000 -0.617 0.000 0.978 110 Q CA 1.343 56.868 55.803 -0.464 0.000 0.844 110 Q CB -0.873 27.700 28.738 -0.276 0.000 0.898 110 Q HN 0.595 nan 8.270 nan 0.000 0.426 111 G N 1.136 109.418 108.800 -0.863 0.000 2.446 111 G HA2 -0.237 3.727 3.960 0.007 0.000 0.217 111 G HA3 -0.237 3.727 3.960 0.007 0.000 0.217 111 G C 1.419 175.694 174.900 -1.041 0.000 1.168 111 G CA 0.567 44.612 45.100 -1.759 0.000 0.771 111 G HN 0.185 nan 8.290 nan 0.000 0.551 112 L N -0.148 120.739 121.223 -0.559 0.000 2.083 112 L HA -0.116 4.228 4.340 0.007 0.000 0.209 112 L C 3.082 179.944 176.870 -0.012 0.000 1.083 112 L CA 1.066 55.877 54.840 -0.048 0.000 0.752 112 L CB -0.367 41.696 42.059 0.006 0.000 0.899 112 L HN 0.286 nan 8.230 nan 0.000 0.433 113 Q N -0.729 118.853 119.800 -0.363 0.000 2.291 113 Q HA -0.160 4.184 4.340 0.007 0.000 0.205 113 Q C 2.164 178.061 176.000 -0.172 0.000 0.970 113 Q CA 1.797 57.437 55.803 -0.272 0.000 0.876 113 Q CB -0.077 28.346 28.738 -0.525 0.000 0.935 113 Q HN 0.646 nan 8.270 nan 0.000 0.455 114 T N -3.264 111.145 114.554 -0.243 0.000 3.023 114 T HA 0.009 4.363 4.350 0.007 0.000 0.266 114 T C 1.763 176.384 174.700 -0.132 0.000 1.093 114 T CA 0.646 62.634 62.100 -0.187 0.000 1.129 114 T CB -0.000 68.730 68.868 -0.231 0.000 0.899 114 T HN 0.001 nan 8.240 nan 0.000 0.491 115 V N -0.499 119.336 119.914 -0.131 0.000 2.492 115 V HA 0.325 4.450 4.120 0.007 0.000 0.241 115 V C 0.548 176.397 176.094 -0.408 0.000 1.041 115 V CA 0.396 62.521 62.300 -0.293 0.000 1.057 115 V CB -0.391 31.197 31.823 -0.392 0.000 0.711 115 V HN 0.393 nan 8.190 nan 0.000 0.468 116 F N 0.745 120.707 119.950 0.019 0.000 2.420 116 F HA 0.556 5.086 4.527 0.005 0.000 0.342 116 F C 0.240 176.055 175.800 0.025 0.000 1.113 116 F CA -0.850 57.168 58.000 0.029 0.000 1.059 116 F CB 1.059 40.102 39.000 0.072 0.000 1.128 116 F HN -0.059 nan 8.300 nan 0.000 0.475 117 E N 2.260 122.548 120.200 0.148 0.000 2.081 117 E HA 0.614 4.968 4.350 0.007 0.000 0.281 117 E C -0.058 176.584 176.600 0.071 0.000 0.986 117 E CA -0.096 56.355 56.400 0.084 0.000 0.796 117 E CB 0.491 30.210 29.700 0.033 0.000 1.085 117 E HN 0.809 nan 8.360 nan 0.000 0.398 118 G N 3.115 111.949 108.800 0.056 0.000 2.324 118 G HA2 0.106 4.070 3.960 0.007 0.000 0.293 118 G HA3 0.106 4.070 3.960 0.007 0.000 0.293 118 G C -1.481 173.418 174.900 -0.002 0.000 1.297 118 G CA -1.120 43.968 45.100 -0.019 0.000 0.853 118 G HN 0.505 nan 8.290 nan 0.000 0.535 119 R N -0.434 120.039 120.500 -0.047 0.000 2.312 119 R HA 0.670 5.014 4.340 0.007 0.000 0.311 119 R C -1.024 175.256 176.300 -0.034 0.000 1.004 119 R CA -0.546 55.582 56.100 0.046 0.000 0.902 119 R CB 0.456 30.767 30.300 0.019 0.000 1.073 119 R HN 0.254 nan 8.270 nan 0.000 0.457 120 F N 2.344 122.359 119.950 0.108 0.000 2.399 120 F HA 0.368 4.899 4.527 0.007 0.000 0.334 120 F C 0.472 176.342 175.800 0.117 0.000 1.097 120 F CA -0.186 57.914 58.000 0.167 0.000 1.076 120 F CB 1.494 40.774 39.000 0.467 0.000 1.162 120 F HN 0.362 nan 8.300 nan 0.000 0.495 121 E N 0.851 121.005 120.200 -0.077 0.000 2.359 121 E HA 0.205 4.559 4.350 0.007 0.000 0.266 121 E C -1.342 174.777 176.600 -0.803 0.000 0.920 121 E CA -1.122 54.992 56.400 -0.476 0.000 0.788 121 E CB 2.010 31.122 29.700 -0.979 0.000 1.279 121 E HN 0.324 nan 8.360 nan 0.000 0.438 122 N N 1.487 119.667 118.700 -0.867 0.000 2.408 122 N HA 0.076 4.820 4.740 0.007 0.000 0.257 122 N C 0.249 175.716 175.510 -0.071 0.000 1.064 122 N CA -0.137 52.337 53.050 -0.960 0.000 0.952 122 N CB 0.618 38.626 38.487 -0.798 0.000 1.093 122 N HN 0.318 nan 8.380 nan 0.000 0.490 123 L N 3.410 124.653 121.223 0.034 0.000 2.446 123 L HA 0.158 4.503 4.340 0.007 0.000 0.219 123 L C 1.683 178.566 176.870 0.023 0.000 1.116 123 L CA 1.125 56.042 54.840 0.129 0.000 0.844 123 L CB -0.450 41.699 42.059 0.150 0.000 0.970 123 L HN 0.568 nan 8.230 nan 0.000 0.457 124 T N 0.776 115.329 114.554 -0.001 0.000 2.720 124 T HA -0.095 4.259 4.350 0.007 0.000 0.268 124 T C -0.576 174.128 174.700 0.006 0.000 1.037 124 T CA 1.874 63.977 62.100 0.006 0.000 1.144 124 T CB -0.800 68.076 68.868 0.013 0.000 0.864 124 T HN 0.272 nan 8.240 nan 0.000 0.444 125 P HA -0.056 nan 4.420 nan 0.000 0.215 125 P C 1.213 178.542 177.300 0.049 0.000 1.153 125 P CA 0.728 63.860 63.100 0.054 0.000 0.853 125 P CB -0.132 31.616 31.700 0.080 0.000 0.788 126 F N 0.223 120.062 119.950 -0.185 0.000 2.134 126 F HA -0.174 4.357 4.527 0.006 0.000 0.299 126 F C 1.921 177.584 175.800 -0.227 0.000 1.097 126 F CA 1.282 59.080 58.000 -0.337 0.000 1.264 126 F CB -0.707 37.719 39.000 -0.957 0.000 1.001 126 F HN -0.242 nan 8.300 nan 0.000 0.479 127 I N 0.030 120.460 120.570 -0.234 0.000 2.163 127 I HA -0.310 3.864 4.170 0.007 0.000 0.243 127 I C 2.443 178.405 176.117 -0.258 0.000 1.085 127 I CA 1.824 62.974 61.300 -0.250 0.000 1.347 127 I CB -1.818 36.126 38.000 -0.094 0.000 1.044 127 I HN 0.238 nan 8.210 nan 0.000 0.408 128 H N 1.286 120.213 119.070 -0.237 0.000 2.352 128 H HA -0.091 4.469 4.556 0.007 0.000 0.299 128 H C 1.580 176.771 175.328 -0.229 0.000 1.097 128 H CA 1.496 57.421 56.048 -0.205 0.000 1.311 128 H CB -0.003 29.684 29.762 -0.124 0.000 1.377 128 H HN 0.191 nan 8.280 nan 0.000 0.504 131 R N 0.000 120.281 120.500 -0.365 0.000 2.786 131 R HA 0.000 4.344 4.340 0.007 0.000 0.208 131 R CA 0.000 55.885 56.100 -0.358 0.000 0.921 131 R CB 0.000 29.986 30.300 -0.523 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535