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 1m0d_1_B DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.599 174.600 -0.002 0.000 1.055 17 S CA 0.000 58.208 58.200 0.013 0.000 1.107 17 S CB 0.000 63.214 63.200 0.024 0.000 0.593 18 G N 0.480 109.278 108.800 -0.003 0.000 2.446 18 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 18 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 18 G C 1.241 176.133 174.900 -0.014 0.000 1.168 18 G CA 1.167 46.261 45.100 -0.009 0.000 0.771 18 G HN 0.870 nan 8.290 nan 0.000 0.551 19 L N 0.680 121.897 121.223 -0.010 0.000 2.046 19 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 19 L C 2.631 179.487 176.870 -0.023 0.000 1.077 19 L CA 2.069 56.900 54.840 -0.014 0.000 0.747 19 L CB -0.618 41.437 42.059 -0.007 0.000 0.896 19 L HN 0.373 nan 8.230 nan 0.000 0.432 20 E N -0.944 119.247 120.200 -0.014 0.000 2.110 20 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 20 E C 1.825 178.380 176.600 -0.074 0.000 0.988 20 E CA 1.167 57.551 56.400 -0.026 0.000 0.804 20 E CB -0.189 29.521 29.700 0.017 0.000 0.745 20 E HN 0.600 nan 8.360 nan 0.000 0.458 21 D N 0.912 121.277 120.400 -0.058 0.000 2.117 21 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 21 D C 1.672 177.940 176.300 -0.054 0.000 0.987 21 D CA 1.058 55.021 54.000 -0.060 0.000 0.829 21 D CB 0.225 41.001 40.800 -0.040 0.000 0.961 21 D HN 0.060 nan 8.370 nan 0.000 0.460 22 K N 0.111 120.485 120.400 -0.045 0.000 2.097 22 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 22 K C 2.232 178.797 176.600 -0.057 0.000 1.050 22 K CA 0.498 56.761 56.287 -0.040 0.000 0.938 22 K CB 0.145 32.627 32.500 -0.030 0.000 0.718 22 K HN 0.032 nan 8.250 nan 0.000 0.442 23 V N 1.615 121.482 119.914 -0.078 0.000 2.358 23 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 23 V C 2.439 178.424 176.094 -0.180 0.000 1.047 23 V CA 2.164 64.396 62.300 -0.114 0.000 1.035 23 V CB -0.358 31.394 31.823 -0.118 0.000 0.658 23 V HN 0.430 nan 8.190 nan 0.000 0.452 24 S N -0.018 115.560 115.700 -0.204 0.000 2.383 24 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 24 S C 1.926 176.500 174.600 -0.042 0.000 1.026 24 S CA 1.276 59.332 58.200 -0.240 0.000 0.981 24 S CB -0.392 62.725 63.200 -0.138 0.000 0.818 24 S HN 0.610 nan 8.310 nan 0.000 0.472 25 K N 1.042 121.425 120.400 -0.029 0.000 2.097 25 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 25 K C 2.591 179.196 176.600 0.009 0.000 1.050 25 K CA 1.249 57.541 56.287 0.008 0.000 0.938 25 K CB -0.239 32.259 32.500 -0.004 0.000 0.718 25 K HN 0.595 nan 8.250 nan 0.000 0.442 26 Q N 1.373 121.162 119.800 -0.019 0.000 2.050 26 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 26 Q C 2.100 178.103 176.000 0.006 0.000 0.980 26 Q CA 1.279 57.074 55.803 -0.013 0.000 0.840 26 Q CB -0.061 28.657 28.738 -0.032 0.000 0.898 26 Q HN 0.297 nan 8.270 nan 0.000 0.424 27 L N 0.486 121.703 121.223 -0.010 0.000 2.017 27 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 27 L C 2.441 179.402 176.870 0.151 0.000 1.073 27 L CA 1.558 56.433 54.840 0.057 0.000 0.745 27 L CB -0.450 41.600 42.059 -0.013 0.000 0.894 27 L HN 0.296 nan 8.230 nan 0.000 0.432 28 E N -0.018 120.291 120.200 0.182 0.000 2.110 28 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 28 E C 2.280 178.929 176.600 0.081 0.000 0.988 28 E CA 1.565 58.058 56.400 0.154 0.000 0.804 28 E CB -0.091 29.693 29.700 0.141 0.000 0.745 28 E HN 0.534 nan 8.360 nan 0.000 0.458 29 S N 0.399 116.134 115.700 0.057 0.000 2.447 29 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 29 S C 1.981 176.602 174.600 0.035 0.000 1.006 29 S CA 1.373 59.595 58.200 0.036 0.000 0.957 29 S CB -0.274 62.940 63.200 0.023 0.000 0.773 29 S HN 0.227 nan 8.310 nan 0.000 0.507 30 K N 0.767 121.194 120.400 0.044 0.000 2.374 30 K HA 0.567 4.887 4.320 -0.000 0.000 0.196 30 K C 1.357 177.985 176.600 0.047 0.000 1.023 30 K CA 0.492 56.803 56.287 0.039 0.000 1.103 30 K CB -1.286 31.236 32.500 0.036 0.000 0.848 30 K HN 1.307 nan 8.250 nan 0.000 0.528 31 G N 0.990 109.824 108.800 0.057 0.000 2.179 31 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.257 31 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.257 31 G C 0.090 175.030 174.900 0.067 0.000 1.010 31 G CA 0.184 45.315 45.100 0.052 0.000 0.736 31 G HN 0.424 nan 8.290 nan 0.000 0.513 32 I N 0.456 121.091 120.570 0.109 0.000 2.396 32 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 32 I C 0.892 177.117 176.117 0.180 0.000 1.056 32 I CA -0.597 60.786 61.300 0.137 0.000 1.365 32 I CB 1.178 39.272 38.000 0.156 0.000 1.407 32 I HN 0.146 nan 8.210 nan 0.000 0.509 33 K N 8.086 128.545 120.400 0.098 0.000 2.292 33 K HA 0.283 4.603 4.320 -0.000 0.000 0.290 33 K C -0.745 175.910 176.600 0.091 0.000 1.083 33 K CA -0.252 56.045 56.287 0.016 0.000 0.918 33 K CB 0.215 32.712 32.500 -0.005 0.000 1.089 33 K HN 0.438 nan 8.250 nan 0.000 0.473 34 F N 0.739 120.724 119.950 0.059 0.000 2.594 34 F HA 0.540 5.067 4.527 -0.000 0.000 0.335 34 F C -0.586 175.280 175.800 0.110 0.000 1.058 34 F CA -1.163 56.886 58.000 0.082 0.000 0.981 34 F CB 1.000 40.050 39.000 0.083 0.000 1.289 34 F HN 0.261 nan 8.300 nan 0.000 0.490 35 E N 0.780 121.208 120.200 0.380 0.000 2.158 35 E HA 0.194 4.544 4.350 -0.000 0.000 0.271 35 E C -2.077 174.802 176.600 0.466 0.000 0.911 35 E CA -0.885 55.697 56.400 0.302 0.000 0.767 35 E CB 2.289 32.165 29.700 0.293 0.000 1.120 35 E HN 0.683 nan 8.360 nan 0.000 0.405 36 Y N 2.416 122.886 120.300 0.284 0.000 2.353 36 Y HA 0.099 4.649 4.550 -0.000 0.000 0.340 36 Y C 0.032 176.010 175.900 0.130 0.000 0.972 36 Y CA -0.687 57.565 58.100 0.254 0.000 1.157 36 Y CB 0.476 39.112 38.460 0.293 0.000 1.157 36 Y HN 0.664 nan 8.280 nan 0.000 0.495 37 E N 3.152 123.101 120.200 -0.418 0.000 2.328 37 E HA -0.335 4.015 4.350 -0.000 0.000 0.233 37 E C 0.527 177.020 176.600 -0.178 0.000 1.219 37 E CA 0.908 57.086 56.400 -0.370 0.000 0.717 37 E CB -0.474 28.865 29.700 -0.603 0.000 1.210 37 E HN 0.733 nan 8.360 nan 0.000 0.381 38 E N -0.600 119.545 120.200 -0.092 0.000 2.400 38 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 38 E C -0.382 175.862 176.600 -0.595 0.000 1.012 38 E CA 0.760 56.989 56.400 -0.284 0.000 0.875 38 E CB 0.430 30.003 29.700 -0.213 0.000 0.859 38 E HN 0.345 nan 8.360 nan 0.000 0.498 39 W N 0.560 121.847 121.300 -0.022 0.000 2.819 39 W HA 0.492 5.152 4.660 0.000 0.000 0.337 39 W C -0.528 175.982 176.519 -0.015 0.000 1.077 39 W CA -0.898 56.440 57.345 -0.012 0.000 1.226 39 W CB 1.395 30.855 29.460 -0.001 0.000 1.419 39 W HN -0.396 nan 8.180 nan 0.000 0.502 40 K N 1.869 122.399 120.400 0.217 0.000 2.244 40 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 40 K C -1.109 175.592 176.600 0.168 0.000 0.951 40 K CA -1.002 55.369 56.287 0.139 0.000 0.826 40 K CB 2.263 34.807 32.500 0.074 0.000 1.108 40 K HN 0.182 nan 8.250 nan 0.000 0.433 41 V N 4.742 124.744 119.914 0.146 0.000 2.347 41 V HA 0.251 4.371 4.120 -0.000 0.000 0.280 41 V C -2.103 174.106 176.094 0.191 0.000 1.021 41 V CA -1.763 60.621 62.300 0.141 0.000 0.847 41 V CB 0.885 32.768 31.823 0.100 0.000 0.990 41 V HN 0.699 nan 8.190 nan 0.000 0.444 42 P HA 0.538 nan 4.420 nan 0.000 0.279 42 P C -1.272 176.156 177.300 0.214 0.000 1.239 42 P CA -0.197 62.981 63.100 0.130 0.000 0.789 42 P CB 0.430 32.169 31.700 0.064 0.000 0.933 43 Y N -1.213 119.093 120.300 0.010 0.000 2.638 43 Y HA 0.729 5.279 4.550 -0.000 0.000 0.335 43 Y C -1.730 174.172 175.900 0.005 0.000 1.155 43 Y CA -1.476 56.628 58.100 0.007 0.000 1.046 43 Y CB 0.718 39.181 38.460 0.005 0.000 1.303 43 Y HN 0.090 nan 8.280 nan 0.000 0.460 44 V N 3.316 123.278 119.914 0.079 0.000 2.495 44 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 44 V C -0.251 175.890 176.094 0.078 0.000 1.031 44 V CA -0.830 61.459 62.300 -0.019 0.000 0.871 44 V CB 1.717 33.546 31.823 0.010 0.000 0.988 44 V HN 0.691 nan 8.190 nan 0.000 0.432 45 I N 6.225 126.802 120.570 0.013 0.000 2.312 45 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 45 I C -1.894 174.247 176.117 0.040 0.000 1.031 45 I CA -1.530 59.814 61.300 0.074 0.000 1.293 45 I CB 1.490 39.525 38.000 0.058 0.000 1.403 45 I HN 0.473 nan 8.210 nan 0.000 0.484 46 P HA 0.080 nan 4.420 nan 0.000 0.267 46 P C -0.285 177.033 177.300 0.031 0.000 1.200 46 P CA -0.291 62.829 63.100 0.033 0.000 0.772 46 P CB 0.512 32.231 31.700 0.032 0.000 0.855 47 A N 2.362 125.196 122.820 0.023 0.000 2.507 47 A HA 0.438 4.758 4.320 -0.000 0.000 0.235 47 A C 0.392 177.997 177.584 0.035 0.000 1.070 47 A CA 0.290 52.345 52.037 0.030 0.000 0.768 47 A CB -0.348 18.664 19.000 0.020 0.000 1.011 47 A HN 0.592 nan 8.150 nan 0.000 0.502 48 S N 1.139 116.879 115.700 0.067 0.000 2.536 48 S HA 0.571 5.041 4.470 -0.000 0.000 0.287 48 S C -0.811 173.785 174.600 -0.006 0.000 1.101 48 S CA -1.020 57.201 58.200 0.036 0.000 0.950 48 S CB 1.197 64.484 63.200 0.146 0.000 1.056 48 S HN 0.712 nan 8.310 nan 0.000 0.481 49 N N 1.247 119.823 118.700 -0.207 0.000 2.438 49 N HA 0.647 5.387 4.740 -0.000 0.000 0.282 49 N C -1.053 174.177 175.510 -0.466 0.000 1.037 49 N CA -0.567 52.374 53.050 -0.182 0.000 0.942 49 N CB 0.799 39.222 38.487 -0.108 0.000 1.136 49 N HN 0.667 nan 8.380 nan 0.000 0.481 50 H N -1.042 118.038 119.070 0.016 0.000 2.943 50 H HA 0.615 5.171 4.556 -0.000 0.000 0.323 50 H C -0.572 174.770 175.328 0.024 0.000 1.296 50 H CA -0.796 55.263 56.048 0.018 0.000 1.155 50 H CB 1.693 31.465 29.762 0.016 0.000 1.882 50 H HN 0.535 nan 8.280 nan 0.000 0.553 51 T N -1.685 112.973 114.554 0.173 0.000 2.903 51 T HA 0.482 4.832 4.350 -0.000 0.000 0.299 51 T C -1.790 172.991 174.700 0.135 0.000 1.093 51 T CA -0.883 61.276 62.100 0.099 0.000 1.002 51 T CB 1.718 70.605 68.868 0.032 0.000 1.127 51 T HN 0.535 nan 8.240 nan 0.000 0.488 52 Y N 0.991 121.251 120.300 -0.066 0.000 2.391 52 Y HA 0.629 5.179 4.550 -0.000 0.000 0.341 52 Y C -0.947 174.885 175.900 -0.114 0.000 0.965 52 Y CA -1.018 57.025 58.100 -0.094 0.000 1.067 52 Y CB 2.084 40.450 38.460 -0.156 0.000 1.199 52 Y HN 0.842 nan 8.280 nan 0.000 0.450 53 T N 9.184 123.411 114.554 -0.545 0.000 2.947 53 T HA 0.366 4.716 4.350 -0.000 0.000 0.337 53 T C -2.691 171.546 174.700 -0.772 0.000 1.139 53 T CA -1.278 60.481 62.100 -0.569 0.000 0.992 53 T CB 0.628 69.358 68.868 -0.231 0.000 1.043 53 T HN 0.433 nan 8.240 nan 0.000 0.498 54 P HA 0.160 nan 4.420 nan 0.000 0.269 54 P C 0.688 177.898 177.300 -0.150 0.000 1.209 54 P CA -0.328 62.489 63.100 -0.472 0.000 0.776 54 P CB 0.762 32.314 31.700 -0.246 0.000 0.876 55 D N 0.872 121.242 120.400 -0.050 0.000 2.084 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 55 D C 0.364 176.372 176.300 -0.486 0.000 0.990 55 D CA 1.758 55.599 54.000 -0.265 0.000 0.826 55 D CB -0.106 40.575 40.800 -0.200 0.000 0.971 55 D HN 0.326 nan 8.370 nan 0.000 0.453 56 F N -0.563 119.450 119.950 0.106 0.000 2.563 56 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 56 F C -0.298 175.552 175.800 0.083 0.000 1.076 56 F CA -1.210 56.841 58.000 0.085 0.000 0.921 56 F CB 1.878 40.914 39.000 0.061 0.000 1.209 56 F HN -0.298 nan 8.300 nan 0.000 0.462 57 L N 3.858 125.176 121.223 0.159 0.000 2.372 57 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 57 L C -1.394 175.442 176.870 -0.056 0.000 0.988 57 L CA -0.420 54.322 54.840 -0.164 0.000 0.833 57 L CB 1.087 42.958 42.059 -0.314 0.000 1.236 57 L HN 0.528 nan 8.230 nan 0.000 0.410 58 L N 6.313 127.488 121.223 -0.079 0.000 2.421 58 L HA 0.462 4.802 4.340 -0.000 0.000 0.263 58 L C -1.265 175.576 176.870 -0.048 0.000 1.122 58 L CA -1.640 53.186 54.840 -0.023 0.000 0.804 58 L CB 0.490 42.551 42.059 0.003 0.000 1.150 58 L HN 0.465 nan 8.230 nan 0.000 0.457 59 P HA -0.155 nan 4.420 nan 0.000 0.217 59 P C 0.591 177.884 177.300 -0.012 0.000 1.148 59 P CA 1.123 64.220 63.100 -0.006 0.000 0.828 59 P CB -0.040 31.662 31.700 0.003 0.000 0.783 60 N N -1.311 117.377 118.700 -0.021 0.000 2.449 60 N HA 0.071 4.811 4.740 -0.000 0.000 0.191 60 N C 1.178 176.656 175.510 -0.054 0.000 1.161 60 N CA 0.819 53.855 53.050 -0.023 0.000 0.863 60 N CB -0.937 37.544 38.487 -0.010 0.000 0.980 60 N HN 0.202 nan 8.380 nan 0.000 0.458 61 G N -0.323 108.417 108.800 -0.100 0.000 2.176 61 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 61 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 61 G C -0.210 174.557 174.900 -0.221 0.000 0.986 61 G CA 0.011 45.010 45.100 -0.169 0.000 0.643 61 G HN 0.374 nan 8.290 nan 0.000 0.522 62 I N 1.356 121.825 120.570 -0.168 0.000 2.371 62 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 62 I C 0.249 176.289 176.117 -0.129 0.000 1.028 62 I CA -0.660 60.572 61.300 -0.112 0.000 1.345 62 I CB 0.516 38.469 38.000 -0.078 0.000 1.407 62 I HN -0.013 nan 8.210 nan 0.000 0.501 63 F N 5.611 125.571 119.950 0.017 0.000 2.394 63 F HA 0.436 4.963 4.527 -0.000 0.000 0.340 63 F C 0.161 176.024 175.800 0.105 0.000 1.105 63 F CA -0.443 57.597 58.000 0.066 0.000 1.124 63 F CB 1.391 40.417 39.000 0.044 0.000 1.145 63 F HN 0.035 nan 8.300 nan 0.000 0.505 64 V N 2.439 122.576 119.914 0.371 0.000 2.531 64 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 64 V C -0.722 175.586 176.094 0.356 0.000 1.034 64 V CA -0.839 61.661 62.300 0.334 0.000 0.865 64 V CB 1.735 33.747 31.823 0.315 0.000 0.995 64 V HN 0.615 nan 8.190 nan 0.000 0.424 65 E N 3.409 123.755 120.200 0.243 0.000 2.134 65 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 65 E C -0.059 176.572 176.600 0.052 0.000 0.959 65 E CA -0.302 56.211 56.400 0.188 0.000 0.783 65 E CB 1.275 31.086 29.700 0.185 0.000 1.095 65 E HN 0.804 nan 8.360 nan 0.000 0.399 66 T N 2.383 117.014 114.554 0.129 0.000 2.856 66 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 66 T C -0.174 174.497 174.700 -0.048 0.000 0.980 66 T CA -0.909 61.222 62.100 0.053 0.000 1.091 66 T CB 1.144 70.130 68.868 0.196 0.000 0.936 66 T HN 0.284 nan 8.240 nan 0.000 0.503 67 K N 1.121 121.433 120.400 -0.147 0.000 2.535 67 K HA 0.644 4.964 4.320 -0.000 0.000 0.250 67 K C 0.410 177.062 176.600 0.087 0.000 0.948 67 K CA -0.453 55.760 56.287 -0.122 0.000 0.796 67 K CB 1.529 33.737 32.500 -0.486 0.000 1.216 67 K HN 0.709 nan 8.250 nan 0.000 0.432 68 G N 2.546 111.435 108.800 0.148 0.000 2.593 68 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 68 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 68 G C -0.680 174.416 174.900 0.326 0.000 1.934 68 G CA -0.157 45.074 45.100 0.220 0.000 0.861 68 G HN 0.495 nan 8.290 nan 0.000 0.629 69 L N 0.040 121.424 121.223 0.268 0.000 2.416 69 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 69 L C -1.263 175.790 176.870 0.305 0.000 1.161 69 L CA -0.714 54.319 54.840 0.321 0.000 0.845 69 L CB 0.969 43.156 42.059 0.213 0.000 1.119 69 L HN 0.346 nan 8.230 nan 0.000 0.464 70 W N 6.833 128.107 121.300 -0.043 0.000 2.485 70 W HA 0.403 5.063 4.660 -0.000 0.000 0.297 70 W C -0.435 175.942 176.519 -0.236 0.000 0.999 70 W CA -0.784 56.377 57.345 -0.308 0.000 1.512 70 W CB 0.489 29.479 29.460 -0.784 0.000 1.322 70 W HN 0.566 nan 8.180 nan 0.000 0.419 71 E N 1.358 121.514 120.200 -0.073 0.000 2.409 71 E HA -0.040 4.310 4.350 -0.000 0.000 0.257 71 E C 1.216 177.603 176.600 -0.355 0.000 1.150 71 E CA 0.162 56.473 56.400 -0.148 0.000 0.942 71 E CB 1.269 30.934 29.700 -0.057 0.000 0.979 71 E HN 0.338 nan 8.360 nan 0.000 0.447 72 S N 1.048 116.591 115.700 -0.261 0.000 2.365 72 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 72 S C 1.159 175.578 174.600 -0.302 0.000 1.039 72 S CA 1.784 59.803 58.200 -0.301 0.000 1.033 72 S CB -0.082 63.011 63.200 -0.179 0.000 0.887 72 S HN 0.380 nan 8.310 nan 0.000 0.447 73 D N 0.745 121.018 120.400 -0.213 0.000 2.178 73 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 73 D C 1.681 177.859 176.300 -0.203 0.000 0.974 73 D CA 0.944 54.836 54.000 -0.181 0.000 0.841 73 D CB -0.554 40.169 40.800 -0.128 0.000 0.953 73 D HN 0.454 nan 8.370 nan 0.000 0.478 74 D N 0.662 120.927 120.400 -0.225 0.000 2.117 74 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 74 D C 2.024 178.182 176.300 -0.236 0.000 0.982 74 D CA 0.616 54.532 54.000 -0.140 0.000 0.828 74 D CB 0.194 40.986 40.800 -0.014 0.000 0.967 74 D HN 0.110 nan 8.370 nan 0.000 0.464 75 R N 0.281 120.333 120.500 -0.747 0.000 2.075 75 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 75 R C 2.437 178.566 176.300 -0.284 0.000 1.126 75 R CA 1.008 56.566 56.100 -0.902 0.000 0.963 75 R CB -0.039 29.345 30.300 -1.527 0.000 0.858 75 R HN 0.173 nan 8.270 nan 0.000 0.435 76 K N 0.834 121.082 120.400 -0.254 0.000 2.097 76 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 76 K C 2.119 178.652 176.600 -0.112 0.000 1.049 76 K CA 1.209 57.414 56.287 -0.137 0.000 0.933 76 K CB -0.087 32.331 32.500 -0.137 0.000 0.717 76 K HN 0.090 nan 8.250 nan 0.000 0.442 77 K N 0.678 120.989 120.400 -0.149 0.000 2.057 77 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 77 K C 1.835 178.294 176.600 -0.235 0.000 1.049 77 K CA 1.679 57.843 56.287 -0.205 0.000 0.931 77 K CB -0.105 32.228 32.500 -0.278 0.000 0.714 77 K HN 0.207 nan 8.250 nan 0.000 0.440 78 H N 0.449 119.454 119.070 -0.109 0.000 2.387 78 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 78 H C 1.889 177.225 175.328 0.013 0.000 1.090 78 H CA 1.795 57.828 56.048 -0.025 0.000 1.332 78 H CB 0.052 29.932 29.762 0.198 0.000 1.386 78 H HN 0.132 nan 8.280 nan 0.000 0.516 79 L N -0.371 120.899 121.223 0.078 0.000 2.109 79 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 79 L C 2.080 178.948 176.870 -0.003 0.000 1.086 79 L CA 0.794 55.643 54.840 0.015 0.000 0.760 79 L CB -0.398 41.619 42.059 -0.070 0.000 0.910 79 L HN 0.293 nan 8.230 nan 0.000 0.437 80 L N -0.243 120.962 121.223 -0.031 0.000 2.046 80 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 80 L C 2.508 179.376 176.870 -0.002 0.000 1.077 80 L CA 1.358 56.183 54.840 -0.025 0.000 0.747 80 L CB -0.342 41.691 42.059 -0.042 0.000 0.896 80 L HN 0.210 nan 8.230 nan 0.000 0.432 81 I N -0.579 119.979 120.570 -0.020 0.000 2.226 81 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 81 I C 2.720 178.881 176.117 0.074 0.000 1.100 81 I CA 1.206 62.527 61.300 0.036 0.000 1.374 81 I CB -0.242 37.721 38.000 -0.061 0.000 1.057 81 I HN 0.179 nan 8.210 nan 0.000 0.413 82 R N 0.496 121.030 120.500 0.058 0.000 2.096 82 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 82 R C 2.136 178.463 176.300 0.045 0.000 1.127 82 R CA 1.373 57.516 56.100 0.071 0.000 0.968 82 R CB -0.229 30.122 30.300 0.085 0.000 0.861 82 R HN 0.457 nan 8.270 nan 0.000 0.440 83 E N 0.419 120.634 120.200 0.026 0.000 2.072 83 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 83 E C 1.976 178.559 176.600 -0.029 0.000 0.982 83 E CA 0.992 57.394 56.400 0.003 0.000 0.803 83 E CB 0.118 29.816 29.700 -0.002 0.000 0.755 83 E HN 0.380 nan 8.360 nan 0.000 0.453 84 Q N -0.577 119.199 119.800 -0.040 0.000 2.389 84 Q HA 0.010 4.349 4.340 -0.000 0.000 0.204 84 Q C 0.273 176.049 176.000 -0.374 0.000 0.944 84 Q CA 0.595 56.303 55.803 -0.158 0.000 0.908 84 Q CB 0.522 29.188 28.738 -0.120 0.000 1.002 84 Q HN 0.262 nan 8.270 nan 0.000 0.493 85 H N -0.111 118.953 119.070 -0.009 0.000 2.379 85 H HA 0.145 4.701 4.556 -0.000 0.000 0.229 85 H C -1.910 173.415 175.328 -0.005 0.000 1.423 85 H CA -1.570 54.470 56.048 -0.013 0.000 1.375 85 H CB 1.098 30.843 29.762 -0.028 0.000 1.592 85 H HN 0.136 nan 8.280 nan 0.000 0.507 86 P HA -0.130 nan 4.420 nan 0.000 0.230 86 P C 1.273 178.599 177.300 0.044 0.000 1.158 86 P CA 0.871 63.994 63.100 0.038 0.000 0.769 86 P CB 0.420 32.127 31.700 0.011 0.000 0.807 87 E N 0.230 120.462 120.200 0.054 0.000 2.435 87 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 87 E C 0.547 177.178 176.600 0.053 0.000 1.029 87 E CA 0.180 56.607 56.400 0.045 0.000 0.865 87 E CB -0.522 29.203 29.700 0.042 0.000 0.833 87 E HN 0.312 nan 8.360 nan 0.000 0.510 88 L N 1.283 122.551 121.223 0.075 0.000 2.360 88 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 88 L C 0.040 176.968 176.870 0.096 0.000 1.057 88 L CA -0.744 54.148 54.840 0.087 0.000 0.803 88 L CB 1.050 43.123 42.059 0.024 0.000 1.207 88 L HN -0.135 nan 8.230 nan 0.000 0.445 89 D N 2.984 123.471 120.400 0.146 0.000 2.464 89 D HA 0.409 5.049 4.640 -0.000 0.000 0.243 89 D C -0.833 175.560 176.300 0.156 0.000 1.104 89 D CA -0.202 53.849 54.000 0.086 0.000 0.883 89 D CB 0.645 41.453 40.800 0.013 0.000 1.050 89 D HN 0.250 nan 8.370 nan 0.000 0.524 90 I N 3.906 124.556 120.570 0.133 0.000 2.362 90 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 90 I C 0.580 176.763 176.117 0.110 0.000 0.994 90 I CA -0.677 60.737 61.300 0.190 0.000 1.158 90 I CB 1.366 39.503 38.000 0.228 0.000 1.315 90 I HN 0.020 nan 8.210 nan 0.000 0.451 91 R N 6.206 126.744 120.500 0.062 0.000 2.919 91 R HA 0.794 5.134 4.340 -0.000 0.000 0.260 91 R C -1.079 175.258 176.300 0.062 0.000 1.067 91 R CA -1.062 55.022 56.100 -0.026 0.000 1.003 91 R CB 2.513 32.560 30.300 -0.421 0.000 1.192 91 R HN 0.459 nan 8.270 nan 0.000 0.488 92 I N 0.885 121.486 120.570 0.053 0.000 2.545 92 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 92 I C -0.783 175.239 176.117 -0.158 0.000 1.040 92 I CA -1.144 60.011 61.300 -0.243 0.000 1.068 92 I CB 2.407 39.893 38.000 -0.857 0.000 1.251 92 I HN 0.151 nan 8.210 nan 0.000 0.424 93 V N 6.283 126.064 119.914 -0.221 0.000 2.357 93 V HA 0.408 4.528 4.120 -0.000 0.000 0.284 93 V C -0.399 175.553 176.094 -0.236 0.000 1.018 93 V CA -0.382 61.844 62.300 -0.123 0.000 0.841 93 V CB 1.108 32.894 31.823 -0.062 0.000 0.991 93 V HN 0.390 nan 8.190 nan 0.000 0.437 94 F N 2.037 122.014 119.950 0.046 0.000 2.399 94 F HA 0.332 4.859 4.527 0.000 0.000 0.328 94 F C 1.763 177.598 175.800 0.058 0.000 1.084 94 F CA -0.057 57.967 58.000 0.040 0.000 1.053 94 F CB 1.770 40.824 39.000 0.090 0.000 1.209 94 F HN 0.441 nan 8.300 nan 0.000 0.502 95 S N 0.001 115.871 115.700 0.283 0.000 2.368 95 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 95 S C 0.483 175.182 174.600 0.164 0.000 1.029 95 S CA 1.082 59.386 58.200 0.172 0.000 0.988 95 S CB -0.064 63.225 63.200 0.149 0.000 0.838 95 S HN 0.488 nan 8.310 nan 0.000 0.462 96 S N 0.060 115.880 115.700 0.201 0.000 2.689 96 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 96 S C 0.478 175.067 174.600 -0.018 0.000 1.176 96 S CA -0.444 57.810 58.200 0.089 0.000 1.014 96 S CB 1.304 64.506 63.200 0.003 0.000 1.071 96 S HN 0.237 nan 8.310 nan 0.000 0.478 97 S N 4.388 120.067 115.700 -0.036 0.000 2.607 97 S HA 0.108 4.578 4.470 -0.000 0.000 0.224 97 S C 1.431 175.849 174.600 -0.303 0.000 0.969 97 S CA -0.166 57.839 58.200 -0.324 0.000 0.927 97 S CB -0.129 63.037 63.200 -0.056 0.000 0.772 97 S HN 0.664 nan 8.310 nan 0.000 0.533 98 R N 1.363 121.740 120.500 -0.204 0.000 2.240 98 R HA 0.139 4.479 4.340 -0.000 0.000 0.203 98 R C 0.176 176.287 176.300 -0.314 0.000 1.011 98 R CA 0.310 56.293 56.100 -0.194 0.000 1.007 98 R CB -0.865 29.372 30.300 -0.106 0.000 0.911 98 R HN 0.374 nan 8.270 nan 0.000 0.468 99 T N 2.737 117.001 114.554 -0.485 0.000 2.933 99 T HA -0.010 4.340 4.350 -0.000 0.000 0.306 99 T C 0.600 174.839 174.700 -0.768 0.000 1.045 99 T CA 0.424 62.122 62.100 -0.670 0.000 1.143 99 T CB 0.716 69.009 68.868 -0.958 0.000 1.003 99 T HN -0.138 nan 8.240 nan 0.000 0.540 100 K N 2.981 123.096 120.400 -0.475 0.000 2.202 100 K HA 0.217 4.537 4.320 -0.000 0.000 0.264 100 K C 1.612 178.030 176.600 -0.302 0.000 1.010 100 K CA -0.375 55.701 56.287 -0.351 0.000 0.940 100 K CB 0.616 32.960 32.500 -0.260 0.000 0.983 100 K HN 0.504 nan 8.250 nan 0.000 0.475 101 L N 1.306 122.397 121.223 -0.221 0.000 2.081 101 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 101 L C 0.437 177.328 176.870 0.035 0.000 1.080 101 L CA 1.447 56.259 54.840 -0.047 0.000 0.754 101 L CB -0.500 41.453 42.059 -0.178 0.000 0.893 101 L HN 0.657 nan 8.230 nan 0.000 0.433 102 Y N -4.881 115.420 120.300 0.002 0.000 2.677 102 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 102 Y C -0.467 175.423 175.900 -0.017 0.000 1.196 102 Y CA -2.216 55.882 58.100 -0.003 0.000 1.059 102 Y CB 0.259 38.711 38.460 -0.014 0.000 1.315 102 Y HN -0.335 nan 8.280 nan 0.000 0.455 103 K N 1.462 121.985 120.400 0.205 0.000 2.440 103 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 103 K C 1.031 177.721 176.600 0.149 0.000 1.082 103 K CA 1.876 58.231 56.287 0.114 0.000 1.135 103 K CB -0.270 32.289 32.500 0.098 0.000 0.864 103 K HN 1.318 nan 8.250 nan 0.000 0.479 104 G N 2.236 111.053 108.800 0.028 0.000 2.213 104 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 104 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 104 G C 0.206 175.075 174.900 -0.052 0.000 0.991 104 G CA 0.371 45.488 45.100 0.029 0.000 0.629 104 G HN 0.664 nan 8.290 nan 0.000 0.517 105 S N 1.545 117.077 115.700 -0.281 0.000 2.565 105 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 105 S C -0.225 174.225 174.600 -0.251 0.000 1.326 105 S CA -0.315 57.605 58.200 -0.467 0.000 1.045 105 S CB 1.502 64.023 63.200 -1.132 0.000 0.918 105 S HN 0.199 nan 8.310 nan 0.000 0.505 106 P HA 0.126 nan 4.420 nan 0.000 0.245 106 P C -0.102 177.135 177.300 -0.104 0.000 1.203 106 P CA 0.170 63.209 63.100 -0.102 0.000 0.792 106 P CB -0.045 31.622 31.700 -0.056 0.000 0.997 107 T N 1.155 115.631 114.554 -0.129 0.000 2.806 107 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 107 T C 0.609 175.248 174.700 -0.102 0.000 0.966 107 T CA -0.206 61.848 62.100 -0.077 0.000 1.060 107 T CB 0.959 69.819 68.868 -0.014 0.000 0.927 107 T HN 0.097 nan 8.240 nan 0.000 0.485 108 S N 2.775 118.430 115.700 -0.075 0.000 2.693 108 S HA 0.374 4.844 4.470 -0.000 0.000 0.276 108 S C 0.982 175.573 174.600 -0.015 0.000 1.192 108 S CA -0.894 57.223 58.200 -0.138 0.000 0.994 108 S CB 0.523 63.624 63.200 -0.165 0.000 1.012 108 S HN 0.717 nan 8.310 nan 0.000 0.550 109 Y N 0.638 120.798 120.300 -0.232 0.000 2.128 109 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 109 Y C 2.813 178.486 175.900 -0.379 0.000 1.154 109 Y CA 0.589 58.527 58.100 -0.269 0.000 1.149 109 Y CB -0.832 37.153 38.460 -0.793 0.000 0.976 109 Y HN 0.897 nan 8.280 nan 0.000 0.505 110 G N 0.093 108.604 108.800 -0.482 0.000 2.440 110 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 110 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 110 G C 1.281 175.995 174.900 -0.309 0.000 1.154 110 G CA 1.143 45.721 45.100 -0.869 0.000 0.767 110 G HN 0.425 nan 8.290 nan 0.000 0.552 111 E N -0.591 119.574 120.200 -0.059 0.000 2.106 111 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 111 E C 2.023 178.691 176.600 0.113 0.000 0.984 111 E CA 0.572 57.002 56.400 0.049 0.000 0.806 111 E CB -0.196 29.528 29.700 0.040 0.000 0.750 111 E HN 0.504 nan 8.360 nan 0.000 0.458 112 F N 0.899 120.880 119.950 0.051 0.000 2.113 112 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 112 F C 2.166 178.122 175.800 0.260 0.000 1.103 112 F CA 1.178 59.279 58.000 0.168 0.000 1.248 112 F CB -0.315 38.802 39.000 0.195 0.000 0.999 112 F HN 0.014 nan 8.300 nan 0.000 0.475 113 C N 0.941 120.468 119.300 0.379 0.000 2.413 113 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 113 C C 2.657 177.784 174.990 0.228 0.000 1.248 113 C CA 1.532 60.748 59.018 0.330 0.000 1.742 113 C CB -1.225 26.668 27.740 0.255 0.000 2.017 113 C HN 0.549 nan 8.230 nan 0.000 0.481 114 E N 0.619 120.941 120.200 0.203 0.000 2.077 114 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 114 E C 2.193 178.808 176.600 0.025 0.000 0.989 114 E CA 1.079 57.588 56.400 0.182 0.000 0.800 114 E CB -0.247 29.570 29.700 0.195 0.000 0.746 114 E HN 0.617 nan 8.360 nan 0.000 0.452 115 K N 0.515 120.857 120.400 -0.097 0.000 2.097 115 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 115 K C 1.179 177.509 176.600 -0.450 0.000 1.049 115 K CA 1.419 57.529 56.287 -0.296 0.000 0.933 115 K CB -0.014 32.223 32.500 -0.439 0.000 0.717 115 K HN 0.228 nan 8.250 nan 0.000 0.442 116 H N -1.745 117.216 119.070 -0.182 0.000 2.551 116 H HA 0.212 4.768 4.556 -0.000 0.000 0.271 116 H C 0.686 175.999 175.328 -0.025 0.000 0.984 116 H CA 0.495 56.452 56.048 -0.151 0.000 1.164 116 H CB 1.160 30.745 29.762 -0.294 0.000 1.437 116 H HN 0.511 nan 8.280 nan 0.000 0.550 117 G N 1.020 109.871 108.800 0.084 0.000 2.143 117 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 117 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 117 G C 0.080 175.066 174.900 0.144 0.000 0.991 117 G CA 0.026 45.186 45.100 0.101 0.000 0.689 117 G HN 0.338 nan 8.290 nan 0.000 0.522 118 I N 1.002 121.700 120.570 0.213 0.000 2.371 118 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 118 I C 0.859 177.160 176.117 0.306 0.000 1.028 118 I CA -0.341 61.105 61.300 0.243 0.000 1.345 118 I CB 0.882 39.070 38.000 0.314 0.000 1.407 118 I HN -0.018 nan 8.210 nan 0.000 0.501 119 K N 7.133 127.640 120.400 0.178 0.000 2.298 119 K HA 0.452 4.772 4.320 -0.000 0.000 0.280 119 K C -0.703 176.126 176.600 0.381 0.000 1.032 119 K CA -0.067 56.323 56.287 0.171 0.000 0.958 119 K CB 0.780 33.191 32.500 -0.148 0.000 0.978 119 K HN 0.462 nan 8.250 nan 0.000 0.472 120 F N -0.540 119.653 119.950 0.405 0.000 2.664 120 F HA 0.823 5.350 4.527 -0.000 0.000 0.317 120 F C -1.211 174.834 175.800 0.409 0.000 1.108 120 F CA -1.098 57.170 58.000 0.447 0.000 0.957 120 F CB 1.236 40.499 39.000 0.440 0.000 1.365 120 F HN 0.508 nan 8.300 nan 0.000 0.475 121 A N 0.764 123.777 122.820 0.322 0.000 2.568 121 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 121 A C -2.278 175.424 177.584 0.196 0.000 1.159 121 A CA -0.806 51.222 52.037 -0.015 0.000 0.679 121 A CB 1.450 20.153 19.000 -0.495 0.000 1.285 121 A HN 0.799 nan 8.150 nan 0.000 0.428 122 D N 0.140 120.581 120.400 0.068 0.000 2.498 122 D HA 0.611 5.251 4.640 -0.000 0.000 0.247 122 D C 0.138 176.445 176.300 0.012 0.000 1.070 122 D CA -0.167 53.902 54.000 0.116 0.000 0.842 122 D CB 1.567 42.442 40.800 0.124 0.000 1.361 122 D HN 0.628 nan 8.370 nan 0.000 0.484 123 K N -0.393 120.027 120.400 0.033 0.000 6.035 123 K HA -0.237 4.083 4.320 -0.000 0.000 0.451 123 K C -0.292 176.275 176.600 -0.055 0.000 0.399 123 K CA 1.132 57.417 56.287 -0.004 0.000 1.899 123 K CB -0.696 31.799 32.500 -0.008 0.000 0.814 123 K HN 0.249 nan 8.250 nan 0.000 0.694 124 L N 0.185 121.343 121.223 -0.108 0.000 2.359 124 L HA 0.520 4.860 4.340 -0.000 0.000 0.256 124 L C -0.357 176.364 176.870 -0.248 0.000 1.026 124 L CA -0.642 54.104 54.840 -0.157 0.000 0.828 124 L CB 1.492 43.466 42.059 -0.142 0.000 1.406 124 L HN 0.118 nan 8.230 nan 0.000 0.413 125 I N 3.031 123.443 120.570 -0.265 0.000 2.533 125 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 125 I C -1.799 174.061 176.117 -0.428 0.000 1.109 125 I CA -1.346 59.745 61.300 -0.348 0.000 1.412 125 I CB 0.706 38.596 38.000 -0.184 0.000 1.396 125 I HN 0.363 nan 8.210 nan 0.000 0.543 126 P HA -0.028 nan 4.420 nan 0.000 0.264 126 P C 0.330 177.435 177.300 -0.325 0.000 1.193 126 P CA 0.085 62.802 63.100 -0.639 0.000 0.763 126 P CB 0.907 31.923 31.700 -1.139 0.000 0.810 127 A N 4.140 126.842 122.820 -0.196 0.000 1.978 127 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 127 A C 1.929 179.493 177.584 -0.034 0.000 1.170 127 A CA 1.419 53.400 52.037 -0.093 0.000 0.636 127 A CB -0.712 18.242 19.000 -0.076 0.000 0.810 127 A HN 0.485 nan 8.150 nan 0.000 0.448 128 E N -0.925 119.252 120.200 -0.037 0.000 2.150 128 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 128 E C 1.712 178.431 176.600 0.198 0.000 0.985 128 E CA 0.820 57.255 56.400 0.059 0.000 0.814 128 E CB -0.299 29.438 29.700 0.062 0.000 0.752 128 E HN 0.862 nan 8.360 nan 0.000 0.466 129 W N 0.898 122.175 121.300 -0.037 0.000 2.381 129 W HA 0.007 4.667 4.660 -0.000 0.000 0.301 129 W C 2.242 178.742 176.519 -0.033 0.000 1.205 129 W CA 0.159 57.484 57.345 -0.033 0.000 1.285 129 W CB -1.066 28.372 29.460 -0.036 0.000 1.133 129 W HN 0.032 nan 8.180 nan 0.000 0.521 130 I N 0.414 121.102 120.570 0.195 0.000 2.335 130 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 130 I C 2.050 178.205 176.117 0.063 0.000 1.129 130 I CA 1.465 62.821 61.300 0.093 0.000 1.402 130 I CB -0.501 37.520 38.000 0.035 0.000 1.069 130 I HN -0.075 nan 8.210 nan 0.000 0.424 131 K N 0.626 121.065 120.400 0.064 0.000 2.418 131 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 131 K C 0.284 176.909 176.600 0.041 0.000 1.035 131 K CA 0.178 56.490 56.287 0.042 0.000 1.003 131 K CB -0.024 32.496 32.500 0.034 0.000 0.793 131 K HN 0.403 nan 8.250 nan 0.000 0.494 132 E N 2.715 122.948 120.200 0.055 0.000 2.413 132 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 132 E C -2.300 174.308 176.600 0.014 0.000 1.015 132 E CA -1.619 54.800 56.400 0.032 0.000 0.916 132 E CB 0.187 29.899 29.700 0.021 0.000 0.947 132 E HN 0.058 nan 8.360 nan 0.000 0.440 133 P HA -0.086 nan 4.420 nan 0.000 0.265 133 P C -0.536 176.762 177.300 -0.003 0.000 1.193 133 P CA 0.250 63.352 63.100 0.003 0.000 0.765 133 P CB 0.550 32.251 31.700 0.002 0.000 0.823 134 K N 3.531 123.930 120.400 -0.001 0.000 2.485 134 K HA -0.003 4.317 4.320 -0.000 0.000 0.277 134 K C 0.269 176.864 176.600 -0.008 0.000 0.990 134 K CA 0.165 56.449 56.287 -0.005 0.000 0.994 134 K CB 0.212 32.713 32.500 0.003 0.000 0.906 134 K HN 0.483 nan 8.250 nan 0.000 0.488 135 K N 2.710 123.099 120.400 -0.018 0.000 2.427 135 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 135 K C -0.999 175.585 176.600 -0.026 0.000 0.931 135 K CA -1.052 55.223 56.287 -0.019 0.000 0.793 135 K CB 1.733 34.218 32.500 -0.026 0.000 1.211 135 K HN 0.282 nan 8.250 nan 0.000 0.426 136 E N 1.869 122.059 120.200 -0.016 0.000 2.384 136 E HA 0.057 4.407 4.350 -0.000 0.000 0.266 136 E C -0.332 176.215 176.600 -0.087 0.000 1.012 136 E CA -0.239 56.150 56.400 -0.019 0.000 0.901 136 E CB 1.258 30.963 29.700 0.007 0.000 0.967 136 E HN 0.378 nan 8.360 nan 0.000 0.435 137 V N 6.087 125.882 119.914 -0.198 0.000 2.407 137 V HA 0.160 4.280 4.120 -0.000 0.000 0.278 137 V C -1.817 173.974 176.094 -0.504 0.000 1.037 137 V CA -1.508 60.530 62.300 -0.437 0.000 0.900 137 V CB 1.423 32.711 31.823 -0.892 0.000 0.983 137 V HN 0.520 nan 8.190 nan 0.000 0.459 138 P HA 0.148 nan 4.420 nan 0.000 0.244 138 P C 0.635 177.857 177.300 -0.129 0.000 1.769 138 P CA -0.041 62.981 63.100 -0.130 0.000 1.102 138 P CB -0.096 31.579 31.700 -0.041 0.000 1.937 139 F N 0.817 120.804 119.950 0.061 0.000 2.250 139 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 139 F C 1.929 177.754 175.800 0.041 0.000 1.077 139 F CA 1.161 59.195 58.000 0.055 0.000 1.348 139 F CB -0.552 38.474 39.000 0.043 0.000 1.040 139 F HN 0.168 nan 8.300 nan 0.000 0.509 140 D N -0.175 120.336 120.400 0.185 0.000 2.310 140 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 140 D C 2.078 178.434 176.300 0.092 0.000 0.965 140 D CA 0.660 54.733 54.000 0.121 0.000 0.879 140 D CB -0.156 40.698 40.800 0.090 0.000 0.921 140 D HN 0.247 nan 8.370 nan 0.000 0.510 141 R N -0.097 120.452 120.500 0.082 0.000 2.276 141 R HA 0.189 4.529 4.340 -0.000 0.000 0.196 141 R C 0.918 177.253 176.300 0.058 0.000 0.961 141 R CA 0.079 56.230 56.100 0.086 0.000 1.024 141 R CB 0.332 30.696 30.300 0.106 0.000 0.940 141 R HN 0.231 nan 8.270 nan 0.000 0.480 142 L N 0.141 121.396 121.223 0.053 0.000 2.304 142 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 142 L C 0.288 177.192 176.870 0.058 0.000 1.010 142 L CA -0.900 53.955 54.840 0.025 0.000 0.813 142 L CB 1.013 43.107 42.059 0.058 0.000 1.315 142 L HN -0.204 nan 8.230 nan 0.000 0.445 143 K N 1.132 121.549 120.400 0.028 0.000 2.413 143 K HA 0.494 4.814 4.320 -0.000 0.000 0.257 143 K C -0.537 176.080 176.600 0.028 0.000 0.946 143 K CA -0.814 55.489 56.287 0.028 0.000 0.823 143 K CB 1.567 34.072 32.500 0.008 0.000 1.109 143 K HN 0.724 nan 8.250 nan 0.000 0.427 144 R N 1.964 122.484 120.500 0.033 0.000 2.643 144 R HA 0.103 4.443 4.340 -0.000 0.000 0.270 144 R C 0.622 176.923 176.300 0.002 0.000 1.061 144 R CA 0.003 56.115 56.100 0.020 0.000 1.107 144 R CB 0.521 30.822 30.300 0.002 0.000 0.999 144 R HN 0.842 nan 8.270 nan 0.000 0.460 145 K N 0.000 120.396 120.400 -0.006 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 145 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543