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 3ofd_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.395 55.300 0.159 0.000 0.988 1 M CB 0.000 32.656 32.600 0.092 0.000 1.302 2 R N 0.743 121.337 120.500 0.157 0.000 3.309 2 R HA -0.091 4.249 4.340 -0.000 0.000 0.492 2 R C -1.058 175.304 176.300 0.104 0.000 0.869 2 R CA 0.500 56.655 56.100 0.092 0.000 1.193 2 R CB -2.046 28.278 30.300 0.040 0.000 1.939 2 R HN 0.800 nan 8.270 nan 0.000 0.473 3 H N 2.958 122.024 119.070 -0.006 0.000 3.257 3 H HA 0.067 4.623 4.556 -0.000 0.000 0.256 3 H C 0.800 176.123 175.328 -0.008 0.000 0.885 3 H CA 1.323 57.367 56.048 -0.006 0.000 1.406 3 H CB 0.198 29.957 29.762 -0.005 0.000 1.506 3 H HN 0.039 nan 8.280 nan 0.000 0.527 4 R N 1.020 121.544 120.500 0.039 0.000 3.516 4 R HA -0.246 4.094 4.340 -0.000 0.000 0.271 4 R C 0.735 177.050 176.300 0.025 0.000 1.098 4 R CA 0.780 56.894 56.100 0.023 0.000 0.732 4 R CB -1.432 28.887 30.300 0.032 0.000 1.152 4 R HN 0.654 nan 8.270 nan 0.000 0.455 5 K N 0.232 120.647 120.400 0.025 0.000 2.829 5 K HA 0.358 4.678 4.320 -0.000 0.000 0.302 5 K C 0.407 177.007 176.600 -0.001 0.000 1.028 5 K CA 0.130 56.426 56.287 0.016 0.000 1.054 5 K CB 0.573 33.085 32.500 0.020 0.000 1.279 5 K HN 0.127 nan 8.250 nan 0.000 0.485 6 S N -3.148 112.547 115.700 -0.008 0.000 2.671 6 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 6 S C -0.595 173.989 174.600 -0.027 0.000 1.166 6 S CA -0.071 58.119 58.200 -0.018 0.000 0.868 6 S CB 0.381 63.568 63.200 -0.022 0.000 1.190 6 S HN 1.147 nan 8.310 nan 0.000 0.494 7 G N 1.476 110.253 108.800 -0.038 0.000 2.556 7 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.283 7 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.283 7 G C -0.244 174.632 174.900 -0.041 0.000 1.177 7 G CA 0.692 45.758 45.100 -0.057 0.000 0.978 7 G HN 1.154 nan 8.290 nan 0.000 0.554 8 R N -0.774 119.701 120.500 -0.043 0.000 3.958 8 R HA 0.206 4.546 4.340 -0.000 0.000 0.304 8 R C 0.771 177.067 176.300 -0.005 0.000 1.016 8 R CA 0.598 56.691 56.100 -0.012 0.000 1.222 8 R CB 0.021 30.327 30.300 0.011 0.000 1.304 8 R HN 0.828 nan 8.270 nan 0.000 0.462 9 Q N 3.777 123.579 119.800 0.004 0.000 2.248 9 Q HA -0.143 4.197 4.340 -0.000 0.000 0.208 9 Q C 0.546 176.574 176.000 0.045 0.000 0.984 9 Q CA 1.351 57.162 55.803 0.014 0.000 0.875 9 Q CB 0.110 28.856 28.738 0.013 0.000 0.910 9 Q HN 0.559 nan 8.270 nan 0.000 0.433 10 L N -0.503 120.756 121.223 0.060 0.000 1.821 10 L HA -0.321 4.019 4.340 -0.000 0.000 0.351 10 L C -0.318 176.595 176.870 0.071 0.000 1.138 10 L CA 1.795 56.689 54.840 0.089 0.000 1.236 10 L CB -0.961 41.197 42.059 0.165 0.000 0.634 10 L HN 0.491 nan 8.230 nan 0.000 0.278 11 N N 0.108 118.849 118.700 0.069 0.000 2.920 11 N HA 0.441 5.181 4.740 -0.000 0.000 0.310 11 N C -0.167 175.333 175.510 -0.017 0.000 1.384 11 N CA -0.254 52.812 53.050 0.026 0.000 1.083 11 N CB 0.487 38.983 38.487 0.014 0.000 1.389 11 N HN 0.292 nan 8.380 nan 0.000 0.521 12 R N -0.381 120.119 120.500 0.001 0.000 2.902 12 R HA 0.345 4.685 4.340 -0.000 0.000 0.264 12 R C -0.075 176.231 176.300 0.010 0.000 1.059 12 R CA -0.695 55.351 56.100 -0.091 0.000 0.935 12 R CB 0.231 30.261 30.300 -0.451 0.000 1.325 12 R HN 0.233 nan 8.270 nan 0.000 0.438 13 N N -1.181 117.524 118.700 0.009 0.000 2.060 13 N HA 0.184 4.924 4.740 -0.000 0.000 0.216 13 N C 0.474 176.024 175.510 0.066 0.000 1.047 13 N CA 0.920 53.992 53.050 0.036 0.000 1.062 13 N CB -0.715 37.785 38.487 0.022 0.000 1.341 13 N HN 0.272 nan 8.380 nan 0.000 0.550 14 S N -1.552 114.191 115.700 0.072 0.000 3.393 14 S HA 0.105 4.575 4.470 -0.000 0.000 0.209 14 S C 1.532 176.177 174.600 0.075 0.000 0.897 14 S CA 0.172 58.404 58.200 0.053 0.000 0.825 14 S CB -0.894 62.321 63.200 0.025 0.000 0.898 14 S HN 0.587 nan 8.310 nan 0.000 0.615 15 S N 1.799 117.543 115.700 0.074 0.000 2.571 15 S HA -0.129 4.341 4.470 -0.000 0.000 0.245 15 S C 1.392 176.061 174.600 0.115 0.000 0.976 15 S CA 1.011 59.256 58.200 0.074 0.000 0.954 15 S CB -0.708 62.529 63.200 0.061 0.000 0.756 15 S HN 0.659 nan 8.310 nan 0.000 0.535 16 H N 2.288 121.388 119.070 0.049 0.000 2.284 16 H HA 0.185 4.741 4.556 -0.000 0.000 0.314 16 H C 1.291 176.696 175.328 0.129 0.000 1.058 16 H CA 0.681 56.772 56.048 0.072 0.000 1.394 16 H CB -0.071 29.728 29.762 0.061 0.000 1.431 16 H HN 0.352 nan 8.280 nan 0.000 0.537 17 R N 1.100 121.706 120.500 0.177 0.000 2.514 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.216 17 R C 1.480 177.780 176.300 0.000 0.000 1.295 17 R CA 0.280 56.469 56.100 0.149 0.000 1.246 17 R CB 0.143 30.502 30.300 0.099 0.000 1.057 17 R HN 0.491 nan 8.270 nan 0.000 0.490 18 Q N -1.044 118.785 119.800 0.049 0.000 2.171 18 Q HA 0.140 4.480 4.340 -0.000 0.000 0.250 18 Q C 0.690 176.724 176.000 0.057 0.000 0.791 18 Q CA 0.541 56.359 55.803 0.025 0.000 0.950 18 Q CB 0.891 29.636 28.738 0.011 0.000 1.151 18 Q HN 0.282 nan 8.270 nan 0.000 0.480 19 A N 0.191 123.040 122.820 0.047 0.000 2.287 19 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 19 A C 1.693 179.268 177.584 -0.015 0.000 1.228 19 A CA 0.265 52.317 52.037 0.026 0.000 0.939 19 A CB 0.029 19.042 19.000 0.022 0.000 0.992 19 A HN 0.257 nan 8.150 nan 0.000 0.502 20 M N -0.792 118.770 119.600 -0.063 0.000 2.099 20 M HA 0.101 4.581 4.480 -0.000 0.000 0.262 20 M C 0.553 176.785 176.300 -0.114 0.000 1.067 20 M CA 1.831 57.019 55.300 -0.186 0.000 1.124 20 M CB -0.465 31.904 32.600 -0.384 0.000 1.353 20 M HN 0.266 nan 8.290 nan 0.000 0.410 21 F N -0.164 119.713 119.950 -0.121 0.000 2.716 21 F HA 0.209 4.736 4.527 -0.000 0.000 0.301 21 F C 1.578 177.346 175.800 -0.054 0.000 1.210 21 F CA 0.357 58.313 58.000 -0.074 0.000 1.422 21 F CB -0.684 38.282 39.000 -0.056 0.000 1.073 21 F HN 0.203 nan 8.300 nan 0.000 0.525 22 R N -0.317 120.224 120.500 0.068 0.000 2.629 22 R HA 0.196 4.536 4.340 -0.000 0.000 0.408 22 R C 0.300 176.593 176.300 -0.012 0.000 1.057 22 R CA 0.212 56.329 56.100 0.029 0.000 1.119 22 R CB -0.028 30.294 30.300 0.036 0.000 1.403 22 R HN 0.024 nan 8.270 nan 0.000 0.576 23 N N -0.464 118.207 118.700 -0.048 0.000 2.200 23 N HA 0.021 4.761 4.740 -0.000 0.000 0.233 23 N C 0.907 176.364 175.510 -0.088 0.000 1.236 23 N CA 0.119 53.132 53.050 -0.062 0.000 0.845 23 N CB 0.216 38.659 38.487 -0.073 0.000 1.257 23 N HN 0.119 nan 8.380 nan 0.000 0.472 24 M N 0.336 119.852 119.600 -0.140 0.000 2.502 24 M HA 0.311 4.791 4.480 -0.000 0.000 0.243 24 M C 0.762 176.996 176.300 -0.110 0.000 1.130 24 M CA 0.425 55.618 55.300 -0.177 0.000 1.055 24 M CB 0.400 32.798 32.600 -0.336 0.000 1.457 24 M HN 0.097 nan 8.290 nan 0.000 0.488 25 A N -0.830 121.958 122.820 -0.054 0.000 2.390 25 A HA 0.453 4.773 4.320 -0.000 0.000 0.232 25 A C 1.536 179.123 177.584 0.005 0.000 1.233 25 A CA 0.316 52.350 52.037 -0.005 0.000 0.907 25 A CB -0.232 18.788 19.000 0.033 0.000 0.967 25 A HN 0.523 nan 8.150 nan 0.000 0.512 26 G N -1.362 107.437 108.800 -0.002 0.000 3.324 26 G HA2 0.316 4.276 3.960 -0.000 0.000 0.251 26 G HA3 0.316 4.276 3.960 -0.000 0.000 0.251 26 G C 0.563 175.501 174.900 0.063 0.000 1.072 26 G CA 0.659 45.770 45.100 0.018 0.000 0.787 26 G HN 0.298 nan 8.290 nan 0.000 0.537 27 S N -0.068 115.660 115.700 0.045 0.000 2.593 27 S HA 0.259 4.729 4.470 -0.000 0.000 0.236 27 S C 1.259 175.927 174.600 0.112 0.000 0.991 27 S CA -0.381 57.862 58.200 0.072 0.000 0.963 27 S CB 0.540 63.687 63.200 -0.089 0.000 0.865 27 S HN 0.369 nan 8.310 nan 0.000 0.488 28 L N 0.956 122.236 121.223 0.096 0.000 2.588 28 L HA 0.350 4.690 4.340 -0.000 0.000 0.194 28 L C 0.415 177.340 176.870 0.091 0.000 1.070 28 L CA 0.279 55.173 54.840 0.091 0.000 0.852 28 L CB 0.168 42.257 42.059 0.049 0.000 1.199 28 L HN 0.118 nan 8.230 nan 0.000 0.486 29 V N 0.489 120.443 119.914 0.065 0.000 1.959 29 V HA 0.274 4.394 4.120 -0.000 0.000 0.242 29 V C 0.656 176.757 176.094 0.011 0.000 1.613 29 V CA 0.744 63.069 62.300 0.041 0.000 1.566 29 V CB -0.784 31.058 31.823 0.033 0.000 1.547 29 V HN 0.762 nan 8.190 nan 0.000 0.503 30 R N 0.831 121.317 120.500 -0.023 0.000 1.588 30 R HA 0.030 4.370 4.340 -0.000 0.000 0.030 30 R C 0.940 177.013 176.300 -0.378 0.000 0.818 30 R CA 0.939 56.925 56.100 -0.191 0.000 3.474 30 R CB -0.526 29.658 30.300 -0.194 0.000 0.772 30 R HN 0.579 nan 8.270 nan 0.000 0.576 31 H N 1.277 120.352 119.070 0.008 0.000 2.986 31 H HA 0.416 4.972 4.556 -0.000 0.000 0.267 31 H C 0.118 175.460 175.328 0.024 0.000 1.072 31 H CA 0.439 56.494 56.048 0.011 0.000 1.202 31 H CB 0.908 30.670 29.762 0.001 0.000 1.535 31 H HN 0.167 nan 8.280 nan 0.000 0.522 32 E N -0.535 119.733 120.200 0.114 0.000 5.006 32 E HA -0.251 4.099 4.350 -0.000 0.000 0.214 32 E C 0.173 176.837 176.600 0.106 0.000 0.970 32 E CA 1.788 58.247 56.400 0.097 0.000 1.705 32 E CB -1.481 28.265 29.700 0.076 0.000 1.789 32 E HN 0.483 nan 8.360 nan 0.000 0.384 33 I N 0.605 121.244 120.570 0.115 0.000 2.947 33 I HA 0.589 4.759 4.170 -0.000 0.000 0.314 33 I C 0.488 176.634 176.117 0.049 0.000 1.028 33 I CA -0.924 60.438 61.300 0.104 0.000 1.077 33 I CB 1.559 39.643 38.000 0.140 0.000 1.274 33 I HN -0.104 nan 8.210 nan 0.000 0.485 34 I N 1.961 122.528 120.570 -0.005 0.000 2.680 34 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 34 I C -1.227 174.733 176.117 -0.261 0.000 1.244 34 I CA -0.704 60.529 61.300 -0.112 0.000 1.042 34 I CB 2.444 40.388 38.000 -0.093 0.000 1.277 34 I HN 0.603 nan 8.210 nan 0.000 0.423 35 K N 4.181 124.342 120.400 -0.398 0.000 2.206 35 K HA 0.819 5.139 4.320 -0.000 0.000 0.264 35 K C -0.460 175.935 176.600 -0.342 0.000 0.967 35 K CA -0.594 55.316 56.287 -0.628 0.000 0.844 35 K CB 2.610 34.603 32.500 -0.845 0.000 1.099 35 K HN 0.612 nan 8.250 nan 0.000 0.441 36 T N -0.002 114.390 114.554 -0.272 0.000 2.684 36 T HA 0.083 4.433 4.350 -0.000 0.000 0.279 36 T C -1.176 173.452 174.700 -0.120 0.000 1.997 36 T CA -0.691 61.305 62.100 -0.172 0.000 0.938 36 T CB 0.501 69.269 68.868 -0.167 0.000 2.162 36 T HN 0.526 nan 8.240 nan 0.000 0.423 37 T N 3.013 117.513 114.554 -0.090 0.000 2.853 37 T HA 0.206 4.556 4.350 -0.000 0.000 0.298 37 T C 1.511 176.183 174.700 -0.048 0.000 0.978 37 T CA -0.029 62.038 62.100 -0.056 0.000 1.152 37 T CB 0.708 69.554 68.868 -0.037 0.000 0.914 37 T HN 0.510 nan 8.240 nan 0.000 0.539 38 L N 6.173 127.374 121.223 -0.038 0.000 1.990 38 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 38 L C -0.796 176.066 176.870 -0.014 0.000 1.072 38 L CA 2.075 56.898 54.840 -0.028 0.000 0.755 38 L CB -1.369 40.670 42.059 -0.033 0.000 0.889 38 L HN 0.481 nan 8.230 nan 0.000 0.432 39 P HA -0.153 nan 4.420 nan 0.000 0.220 39 P C 1.409 178.731 177.300 0.038 0.000 1.148 39 P CA 1.424 64.533 63.100 0.016 0.000 0.803 39 P CB -0.030 31.682 31.700 0.019 0.000 0.782 40 K N -0.848 119.559 120.400 0.013 0.000 2.262 40 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 40 K C 1.810 178.391 176.600 -0.033 0.000 1.049 40 K CA 0.715 57.004 56.287 0.003 0.000 0.979 40 K CB -0.082 32.378 32.500 -0.067 0.000 0.773 40 K HN -0.027 nan 8.250 nan 0.000 0.474 41 A N 1.087 123.884 122.820 -0.038 0.000 1.935 41 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 41 A C 1.719 179.307 177.584 0.005 0.000 1.178 41 A CA 0.841 52.853 52.037 -0.041 0.000 0.640 41 A CB -0.087 18.880 19.000 -0.055 0.000 0.825 41 A HN 0.144 nan 8.150 nan 0.000 0.447 42 K N -0.028 120.380 120.400 0.015 0.000 2.281 42 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 42 K C 1.616 178.247 176.600 0.051 0.000 1.046 42 K CA 1.358 57.657 56.287 0.020 0.000 0.938 42 K CB 0.031 32.538 32.500 0.012 0.000 0.737 42 K HN 0.435 nan 8.250 nan 0.000 0.458 43 E N 0.354 120.625 120.200 0.118 0.000 2.140 43 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 43 E C 1.899 178.680 176.600 0.302 0.000 0.973 43 E CA 0.466 56.997 56.400 0.218 0.000 0.829 43 E CB -0.092 29.856 29.700 0.414 0.000 0.781 43 E HN 0.148 nan 8.360 nan 0.000 0.466 44 L N 1.637 123.016 121.223 0.260 0.000 2.265 44 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 44 L C 2.041 178.970 176.870 0.099 0.000 1.117 44 L CA 1.350 56.301 54.840 0.185 0.000 0.782 44 L CB -0.124 41.918 42.059 -0.028 0.000 0.914 44 L HN -0.077 nan 8.230 nan 0.000 0.441 45 R N -0.451 120.080 120.500 0.051 0.000 2.092 45 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 45 R C 1.908 178.199 176.300 -0.015 0.000 1.119 45 R CA 1.446 57.543 56.100 -0.005 0.000 0.970 45 R CB -0.367 29.913 30.300 -0.033 0.000 0.864 45 R HN 0.369 nan 8.270 nan 0.000 0.440 46 R N 0.281 120.785 120.500 0.007 0.000 2.346 46 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 46 R C 1.022 177.318 176.300 -0.007 0.000 1.015 46 R CA 0.389 56.478 56.100 -0.019 0.000 1.058 46 R CB 0.227 30.510 30.300 -0.028 0.000 0.921 46 R HN 0.103 nan 8.270 nan 0.000 0.475 47 V N -1.930 118.002 119.914 0.031 0.000 3.103 47 V HA -0.035 4.085 4.120 -0.000 0.000 0.229 47 V C 1.846 177.963 176.094 0.038 0.000 1.304 47 V CA 0.209 62.537 62.300 0.046 0.000 1.298 47 V CB 0.367 32.262 31.823 0.120 0.000 1.093 47 V HN -0.052 nan 8.190 nan 0.000 0.489 48 V N 0.668 120.606 119.914 0.039 0.000 2.287 48 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 48 V C 2.404 178.510 176.094 0.020 0.000 1.053 48 V CA 2.502 64.820 62.300 0.029 0.000 1.027 48 V CB -0.564 31.273 31.823 0.025 0.000 0.646 48 V HN 0.599 nan 8.190 nan 0.000 0.447 49 E N -0.166 120.024 120.200 -0.017 0.000 2.072 49 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 49 E C -0.452 176.150 176.600 0.004 0.000 0.985 49 E CA 1.510 57.882 56.400 -0.047 0.000 0.801 49 E CB -0.863 28.700 29.700 -0.229 0.000 0.750 49 E HN 0.567 nan 8.360 nan 0.000 0.452 50 P HA -0.068 nan 4.420 nan 0.000 0.233 50 P C 0.931 178.241 177.300 0.017 0.000 1.167 50 P CA 0.832 63.935 63.100 0.004 0.000 0.770 50 P CB 0.119 31.816 31.700 -0.006 0.000 0.837 51 L N -1.373 119.859 121.223 0.016 0.000 2.591 51 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 51 L C 1.761 178.599 176.870 -0.053 0.000 1.133 51 L CA 0.517 55.354 54.840 -0.005 0.000 0.880 51 L CB -0.185 41.879 42.059 0.009 0.000 1.033 51 L HN -0.020 nan 8.230 nan 0.000 0.450 52 I N -1.419 119.154 120.570 0.005 0.000 3.526 52 I HA -0.071 4.098 4.170 -0.000 0.000 0.294 52 I C 1.706 177.806 176.117 -0.028 0.000 1.229 52 I CA 0.578 61.871 61.300 -0.011 0.000 1.408 52 I CB 0.229 38.300 38.000 0.117 0.000 1.127 52 I HN 0.110 nan 8.210 nan 0.000 0.439 53 T N 1.799 116.383 114.554 0.050 0.000 3.129 53 T HA 0.077 4.427 4.350 -0.000 0.000 0.251 53 T C 1.604 176.302 174.700 -0.003 0.000 1.117 53 T CA 0.504 62.631 62.100 0.045 0.000 1.034 53 T CB -0.048 68.875 68.868 0.092 0.000 0.968 53 T HN 0.402 nan 8.240 nan 0.000 0.526 54 L N -1.825 119.371 121.223 -0.045 0.000 2.642 54 L HA 0.692 5.032 4.340 -0.000 0.000 0.233 54 L C 2.203 178.961 176.870 -0.187 0.000 1.077 54 L CA 0.002 54.826 54.840 -0.026 0.000 0.879 54 L CB -0.229 41.853 42.059 0.039 0.000 1.151 54 L HN 0.043 nan 8.230 nan 0.000 0.495 55 A N 0.419 122.952 122.820 -0.477 0.000 2.169 55 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 55 A C 2.253 179.471 177.584 -0.609 0.000 1.153 55 A CA 0.741 52.043 52.037 -1.226 0.000 0.756 55 A CB -0.302 18.101 19.000 -0.996 0.000 0.813 55 A HN 0.420 nan 8.150 nan 0.000 0.471 56 K N 0.240 120.486 120.400 -0.258 0.000 2.288 56 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 56 K C 1.132 177.716 176.600 -0.026 0.000 1.048 56 K CA 1.343 57.562 56.287 -0.115 0.000 0.956 56 K CB -0.075 32.382 32.500 -0.073 0.000 0.746 56 K HN 0.670 nan 8.250 nan 0.000 0.461 57 T N -2.441 112.124 114.554 0.018 0.000 2.898 57 T HA 0.224 4.574 4.350 -0.000 0.000 0.283 57 T C 0.276 175.162 174.700 0.309 0.000 1.059 57 T CA -0.736 61.437 62.100 0.122 0.000 0.958 57 T CB 1.381 70.316 68.868 0.112 0.000 1.594 57 T HN -0.020 nan 8.240 nan 0.000 0.598 58 D N -0.874 119.689 120.400 0.272 0.000 3.612 58 D HA 0.385 5.025 4.640 -0.000 0.000 0.152 58 D C 0.012 176.373 176.300 0.103 0.000 1.365 58 D CA 1.093 55.246 54.000 0.255 0.000 1.440 58 D CB 0.707 41.588 40.800 0.135 0.000 1.533 58 D HN 0.976 nan 8.370 nan 0.000 0.347 59 S N -1.560 114.156 115.700 0.027 0.000 3.859 59 S HA -0.178 4.292 4.470 -0.000 0.000 0.678 59 S C 1.025 175.599 174.600 -0.044 0.000 1.658 59 S CA 0.853 59.055 58.200 0.002 0.000 1.761 59 S CB -1.221 61.999 63.200 0.033 0.000 0.350 59 S HN 0.994 nan 8.310 nan 0.000 1.312 60 V N 0.656 120.551 119.914 -0.032 0.000 3.573 60 V HA 0.499 4.619 4.120 -0.000 0.000 0.270 60 V C 2.166 178.244 176.094 -0.025 0.000 1.221 60 V CA 1.613 63.886 62.300 -0.045 0.000 1.163 60 V CB -1.418 30.385 31.823 -0.034 0.000 0.847 60 V HN 1.348 nan 8.190 nan 0.000 0.468 61 A N 1.573 124.396 122.820 0.003 0.000 1.831 61 A HA 0.082 4.402 4.320 -0.000 0.000 0.213 61 A C 1.121 178.742 177.584 0.061 0.000 1.223 61 A CA 0.992 53.048 52.037 0.032 0.000 0.604 61 A CB -0.680 18.349 19.000 0.049 0.000 0.878 61 A HN 0.606 nan 8.150 nan 0.000 0.450 62 N N -0.253 118.514 118.700 0.112 0.000 2.411 62 N HA 0.498 5.238 4.740 -0.000 0.000 0.259 62 N C 0.327 175.846 175.510 0.015 0.000 1.103 62 N CA 0.256 53.449 53.050 0.238 0.000 0.954 62 N CB 1.392 40.164 38.487 0.476 0.000 1.085 62 N HN 0.474 nan 8.380 nan 0.000 0.485 63 R N 0.555 121.097 120.500 0.070 0.000 1.700 63 R HA -0.065 4.275 4.340 -0.000 0.000 0.377 63 R C 0.534 176.927 176.300 0.155 0.000 0.204 63 R CA 0.405 56.448 56.100 -0.095 0.000 1.425 63 R CB -0.593 29.479 30.300 -0.380 0.000 1.852 63 R HN 0.533 nan 8.270 nan 0.000 0.192 64 R N -0.754 119.828 120.500 0.136 0.000 2.196 64 R HA 0.280 4.620 4.340 -0.000 0.000 0.186 64 R C 1.252 177.656 176.300 0.174 0.000 1.163 64 R CA 0.569 56.741 56.100 0.120 0.000 1.146 64 R CB -0.361 29.944 30.300 0.008 0.000 1.113 64 R HN -0.102 nan 8.270 nan 0.000 0.513 65 L N 1.594 122.895 121.223 0.130 0.000 2.013 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 65 L C 2.481 179.452 176.870 0.168 0.000 1.073 65 L CA 2.212 57.128 54.840 0.127 0.000 0.753 65 L CB -0.747 41.374 42.059 0.103 0.000 0.890 65 L HN 0.309 nan 8.230 nan 0.000 0.432 66 A N -1.901 121.049 122.820 0.216 0.000 2.066 66 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 66 A C 2.192 179.911 177.584 0.225 0.000 1.157 66 A CA 0.913 53.090 52.037 0.234 0.000 0.670 66 A CB -0.743 18.484 19.000 0.378 0.000 0.804 66 A HN 0.363 nan 8.150 nan 0.000 0.453 67 F N 0.859 120.866 119.950 0.095 0.000 2.098 67 F HA 0.078 4.605 4.527 0.000 0.000 0.294 67 F C 2.519 178.350 175.800 0.052 0.000 1.107 67 F CA 0.695 58.733 58.000 0.063 0.000 1.234 67 F CB -0.746 38.271 39.000 0.030 0.000 1.002 67 F HN 0.268 nan 8.300 nan 0.000 0.472 68 A N 1.747 124.810 122.820 0.405 0.000 1.873 68 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 68 A C 1.065 178.748 177.584 0.166 0.000 1.269 68 A CA 1.829 54.017 52.037 0.252 0.000 0.671 68 A CB -1.289 17.800 19.000 0.149 0.000 0.842 68 A HN 0.419 nan 8.150 nan 0.000 0.460 69 R N 0.147 120.719 120.500 0.120 0.000 2.449 69 R HA 0.244 4.584 4.340 -0.000 0.000 0.296 69 R C -0.494 175.833 176.300 0.044 0.000 1.047 69 R CA 0.737 56.882 56.100 0.075 0.000 1.018 69 R CB -1.231 29.108 30.300 0.066 0.000 0.962 69 R HN 0.379 nan 8.270 nan 0.000 0.428 70 T N 1.959 116.530 114.554 0.028 0.000 2.713 70 T HA -0.203 4.147 4.350 -0.000 0.000 0.482 70 T C 0.440 175.087 174.700 -0.088 0.000 0.789 70 T CA 0.987 63.080 62.100 -0.011 0.000 2.526 70 T CB -0.905 67.959 68.868 -0.007 0.000 1.658 70 T HN 0.706 nan 8.240 nan 0.000 0.523 71 R N 2.275 122.730 120.500 -0.074 0.000 2.540 71 R HA 0.228 4.568 4.340 -0.000 0.000 0.317 71 R C -0.564 175.572 176.300 -0.274 0.000 1.233 71 R CA 0.144 56.131 56.100 -0.188 0.000 1.003 71 R CB 0.099 30.432 30.300 0.056 0.000 1.034 71 R HN 0.457 nan 8.270 nan 0.000 0.483 72 D N 3.034 123.150 120.400 -0.474 0.000 2.300 72 D HA 0.091 4.731 4.640 -0.000 0.000 0.218 72 D C -0.578 175.534 176.300 -0.315 0.000 1.326 72 D CA -0.556 53.272 54.000 -0.287 0.000 0.942 72 D CB 0.808 41.524 40.800 -0.140 0.000 1.495 72 D HN 0.500 nan 8.370 nan 0.000 0.545 73 N N 1.563 120.101 118.700 -0.270 0.000 2.459 73 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 73 N C 1.481 176.955 175.510 -0.060 0.000 1.046 73 N CA 0.490 53.453 53.050 -0.145 0.000 0.904 73 N CB 0.149 38.620 38.487 -0.026 0.000 0.964 73 N HN 0.619 nan 8.380 nan 0.000 0.444 74 E N 0.961 121.127 120.200 -0.056 0.000 2.171 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 74 E C 1.383 177.969 176.600 -0.024 0.000 0.997 74 E CA 1.150 57.531 56.400 -0.032 0.000 0.810 74 E CB -0.042 29.639 29.700 -0.031 0.000 0.738 74 E HN 0.602 nan 8.360 nan 0.000 0.467 75 I N -1.618 118.931 120.570 -0.035 0.000 4.018 75 I HA 0.067 4.237 4.170 -0.000 0.000 0.337 75 I C 1.643 177.782 176.117 0.038 0.000 1.327 75 I CA -0.009 61.288 61.300 -0.005 0.000 1.100 75 I CB 0.984 38.976 38.000 -0.013 0.000 1.025 75 I HN 0.030 nan 8.210 nan 0.000 0.396 76 V N -1.267 118.663 119.914 0.025 0.000 3.235 76 V HA 0.413 4.533 4.120 -0.000 0.000 0.259 76 V C 2.316 178.494 176.094 0.140 0.000 1.133 76 V CA 0.938 63.314 62.300 0.127 0.000 1.128 76 V CB -0.647 31.200 31.823 0.040 0.000 0.757 76 V HN 0.345 nan 8.190 nan 0.000 0.469 77 A N 1.134 123.996 122.820 0.069 0.000 1.826 77 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 77 A C 2.175 179.804 177.584 0.076 0.000 1.212 77 A CA 1.763 53.835 52.037 0.059 0.000 0.605 77 A CB -0.761 18.253 19.000 0.023 0.000 0.861 77 A HN 0.452 nan 8.150 nan 0.000 0.447 78 K N -0.678 119.750 120.400 0.048 0.000 2.362 78 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 78 K C 0.306 176.940 176.600 0.057 0.000 1.045 78 K CA 0.500 56.809 56.287 0.036 0.000 0.936 78 K CB -0.474 32.034 32.500 0.013 0.000 0.747 78 K HN 0.479 nan 8.250 nan 0.000 0.467 79 L N -0.296 120.994 121.223 0.112 0.000 2.360 79 L HA 0.175 4.515 4.340 -0.000 0.000 0.271 79 L C 0.441 177.489 176.870 0.297 0.000 1.057 79 L CA -0.359 54.543 54.840 0.103 0.000 0.803 79 L CB 0.516 42.625 42.059 0.082 0.000 1.207 79 L HN 0.248 nan 8.230 nan 0.000 0.445 80 F N -0.603 119.357 119.950 0.018 0.000 2.559 80 F HA -0.401 4.126 4.527 -0.000 0.000 0.681 80 F C 1.241 177.042 175.800 0.001 0.000 0.488 80 F CA 1.496 59.504 58.000 0.013 0.000 0.759 80 F CB -1.076 37.935 39.000 0.019 0.000 1.634 80 F HN 0.553 nan 8.300 nan 0.000 0.264 81 N N 0.725 119.546 118.700 0.202 0.000 2.375 81 N HA 0.217 4.957 4.740 -0.000 0.000 0.220 81 N C 0.781 176.315 175.510 0.039 0.000 1.170 81 N CA 1.051 54.160 53.050 0.097 0.000 0.833 81 N CB 0.689 39.223 38.487 0.079 0.000 1.069 81 N HN 0.800 nan 8.380 nan 0.000 0.479 82 E N -1.186 119.024 120.200 0.017 0.000 2.512 82 E HA 0.048 4.398 4.350 -0.000 0.000 0.281 82 E C 0.318 176.876 176.600 -0.070 0.000 1.098 82 E CA -0.103 56.279 56.400 -0.030 0.000 2.055 82 E CB -0.608 29.080 29.700 -0.021 0.000 2.653 82 E HN -0.034 nan 8.360 nan 0.000 1.080 83 L N 1.801 122.998 121.223 -0.044 0.000 2.217 83 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 83 L C 2.195 179.038 176.870 -0.045 0.000 1.107 83 L CA 2.085 56.912 54.840 -0.020 0.000 0.783 83 L CB -0.588 41.517 42.059 0.077 0.000 0.919 83 L HN 0.433 nan 8.230 nan 0.000 0.442 84 G N 0.049 108.801 108.800 -0.080 0.000 2.421 84 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 84 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 84 G C -0.753 174.111 174.900 -0.061 0.000 1.171 84 G CA 0.744 45.793 45.100 -0.086 0.000 0.775 84 G HN 0.323 nan 8.290 nan 0.000 0.543 85 P HA 0.051 nan 4.420 nan 0.000 0.214 85 P C 1.925 179.147 177.300 -0.131 0.000 1.167 85 P CA 0.727 63.785 63.100 -0.071 0.000 0.882 85 P CB -0.029 31.637 31.700 -0.056 0.000 0.777 86 R N -1.319 119.055 120.500 -0.209 0.000 2.139 86 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 86 R C 0.538 176.510 176.300 -0.546 0.000 1.145 86 R CA 1.164 57.026 56.100 -0.397 0.000 0.976 86 R CB -0.615 29.369 30.300 -0.527 0.000 0.866 86 R HN 0.230 nan 8.270 nan 0.000 0.449 87 F N -1.038 118.795 119.950 -0.195 0.000 2.928 87 F HA 0.364 4.891 4.527 -0.000 0.000 0.337 87 F C 1.013 176.627 175.800 -0.309 0.000 1.259 87 F CA -0.793 57.009 58.000 -0.329 0.000 1.267 87 F CB 0.601 39.245 39.000 -0.593 0.000 0.986 87 F HN -0.072 nan 8.300 nan 0.000 0.507 88 A N -0.343 122.447 122.820 -0.049 0.000 1.924 88 A HA -0.008 4.312 4.320 -0.000 0.000 0.211 88 A C 2.315 179.891 177.584 -0.013 0.000 1.198 88 A CA 1.280 53.294 52.037 -0.038 0.000 0.657 88 A CB -0.604 18.376 19.000 -0.033 0.000 0.852 88 A HN 0.337 nan 8.150 nan 0.000 0.454 89 S N 0.250 115.945 115.700 -0.008 0.000 2.359 89 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 89 S C 1.395 176.022 174.600 0.044 0.000 1.035 89 S CA 0.909 59.117 58.200 0.014 0.000 1.018 89 S CB -0.458 62.746 63.200 0.007 0.000 0.876 89 S HN 0.532 nan 8.310 nan 0.000 0.448 90 R N 1.487 122.032 120.500 0.074 0.000 2.840 90 R HA 0.472 4.812 4.340 -0.000 0.000 0.282 90 R C -0.408 175.966 176.300 0.123 0.000 1.133 90 R CA 0.653 56.829 56.100 0.127 0.000 1.208 90 R CB 0.155 30.587 30.300 0.220 0.000 1.160 90 R HN 0.532 nan 8.270 nan 0.000 0.576 91 A N 0.475 123.450 122.820 0.257 0.000 2.503 91 A HA 0.449 4.769 4.320 -0.000 0.000 0.275 91 A C -0.140 177.572 177.584 0.214 0.000 1.339 91 A CA 0.017 52.216 52.037 0.271 0.000 0.984 91 A CB 0.116 19.193 19.000 0.128 0.000 1.382 91 A HN 0.914 nan 8.150 nan 0.000 0.609 92 G N 0.326 109.258 108.800 0.220 0.000 1.800 92 G HA2 0.443 4.403 3.960 -0.000 0.000 0.054 92 G HA3 0.443 4.403 3.960 -0.000 0.000 0.054 92 G C 0.727 175.329 174.900 -0.497 0.000 0.844 92 G CA 0.303 45.297 45.100 -0.177 0.000 1.105 92 G HN 1.777 nan 8.290 nan 0.000 0.327 93 G N 0.795 109.492 108.800 -0.172 0.000 2.716 93 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 93 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 93 G C 0.197 175.050 174.900 -0.079 0.000 0.811 93 G CA 0.061 45.058 45.100 -0.173 0.000 1.758 93 G HN 0.496 nan 8.290 nan 0.000 0.512 94 Y N 0.734 120.790 120.300 -0.407 0.000 2.493 94 Y HA 0.376 4.926 4.550 -0.000 0.000 0.275 94 Y C 1.149 176.807 175.900 -0.403 0.000 1.183 94 Y CA -1.362 56.247 58.100 -0.819 0.000 1.258 94 Y CB -0.370 37.360 38.460 -1.217 0.000 1.108 94 Y HN 0.286 nan 8.280 nan 0.000 0.521 95 T N 0.535 115.016 114.554 -0.121 0.000 3.041 95 T HA 0.542 4.892 4.350 -0.000 0.000 0.321 95 T C -1.241 173.443 174.700 -0.027 0.000 1.184 95 T CA -0.757 61.314 62.100 -0.049 0.000 1.050 95 T CB 1.745 70.573 68.868 -0.066 0.000 1.159 95 T HN 0.136 nan 8.240 nan 0.000 0.469 96 R N 2.598 123.106 120.500 0.013 0.000 2.720 96 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 96 R C 1.217 177.530 176.300 0.022 0.000 0.991 96 R CA -0.599 55.513 56.100 0.019 0.000 1.010 96 R CB 0.659 30.983 30.300 0.041 0.000 1.141 96 R HN 0.701 nan 8.270 nan 0.000 0.494 97 I N 0.296 120.877 120.570 0.018 0.000 2.927 97 I HA 0.251 4.421 4.170 -0.000 0.000 0.268 97 I C -0.220 175.927 176.117 0.051 0.000 1.153 97 I CA -0.052 61.261 61.300 0.023 0.000 1.459 97 I CB 0.156 38.158 38.000 0.004 0.000 1.149 97 I HN 0.454 nan 8.210 nan 0.000 0.443 98 L N 3.529 124.777 121.223 0.043 0.000 3.927 98 L HA -0.215 4.125 4.340 -0.000 0.000 0.540 98 L C 0.109 177.029 176.870 0.084 0.000 1.118 98 L CA 1.257 56.126 54.840 0.047 0.000 0.761 98 L CB -1.427 40.662 42.059 0.050 0.000 1.212 98 L HN 0.594 nan 8.230 nan 0.000 0.771 99 K N 0.300 120.726 120.400 0.044 0.000 2.234 99 K HA 0.492 4.812 4.320 -0.000 0.000 0.282 99 K C 1.131 177.749 176.600 0.030 0.000 1.039 99 K CA -0.243 56.071 56.287 0.045 0.000 0.928 99 K CB 1.217 33.715 32.500 -0.003 0.000 1.039 99 K HN 0.419 nan 8.250 nan 0.000 0.470 100 C N 1.165 120.507 119.300 0.070 0.000 4.187 100 C HA 0.730 5.190 4.460 -0.000 0.000 0.266 100 C C 0.969 175.935 174.990 -0.039 0.000 1.649 100 C CA 0.408 59.449 59.018 0.038 0.000 1.571 100 C CB -0.971 26.845 27.740 0.126 0.000 1.894 100 C HN 1.073 nan 8.230 nan 0.000 0.672 101 G N -1.383 107.390 108.800 -0.045 0.000 2.335 101 G HA2 0.422 4.382 3.960 -0.000 0.000 0.592 101 G HA3 0.422 4.382 3.960 -0.000 0.000 0.592 101 G C -0.889 173.969 174.900 -0.070 0.000 1.442 101 G CA -0.416 44.560 45.100 -0.206 0.000 0.976 101 G HN 1.145 nan 8.290 nan 0.000 0.652 102 F N -1.130 118.833 119.950 0.021 0.000 2.057 102 F HA -0.105 4.422 4.527 -0.000 0.000 0.347 102 F C 0.876 176.685 175.800 0.015 0.000 1.113 102 F CA 0.807 58.816 58.000 0.015 0.000 1.166 102 F CB -0.346 38.663 39.000 0.014 0.000 1.782 102 F HN 0.947 nan 8.300 nan 0.000 0.743 103 R N 2.663 123.280 120.500 0.196 0.000 2.532 103 R HA 0.799 5.139 4.340 -0.000 0.000 0.272 103 R C 1.164 177.514 176.300 0.084 0.000 1.032 103 R CA 0.028 56.192 56.100 0.106 0.000 1.089 103 R CB 1.222 31.558 30.300 0.060 0.000 1.098 103 R HN 0.615 nan 8.270 nan 0.000 0.526 104 A N 2.803 125.654 122.820 0.052 0.000 2.021 104 A HA -0.132 4.188 4.320 -0.000 0.000 0.206 104 A C 1.874 179.472 177.584 0.023 0.000 1.210 104 A CA 1.855 53.911 52.037 0.032 0.000 0.733 104 A CB -2.000 17.012 19.000 0.021 0.000 0.839 104 A HN 0.949 nan 8.150 nan 0.000 0.495 105 G N 0.654 109.464 108.800 0.016 0.000 2.838 105 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 105 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 105 G C 0.350 175.259 174.900 0.015 0.000 1.327 105 G CA 1.308 46.414 45.100 0.011 0.000 0.802 105 G HN 0.880 nan 8.290 nan 0.000 0.658 106 D N -0.266 120.148 120.400 0.023 0.000 2.350 106 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 106 D C 0.051 176.386 176.300 0.059 0.000 1.119 106 D CA -0.597 53.422 54.000 0.032 0.000 0.886 106 D CB 0.241 41.058 40.800 0.030 0.000 1.195 106 D HN 0.260 nan 8.370 nan 0.000 0.437 107 N N 1.102 119.841 118.700 0.065 0.000 2.892 107 N HA 0.224 4.964 4.740 -0.000 0.000 0.300 107 N C -1.093 174.522 175.510 0.176 0.000 1.211 107 N CA -0.293 52.837 53.050 0.135 0.000 1.158 107 N CB -0.120 38.409 38.487 0.070 0.000 1.455 107 N HN 0.523 nan 8.380 nan 0.000 0.524 108 A N 3.028 125.932 122.820 0.141 0.000 2.311 108 A HA 0.414 4.734 4.320 -0.000 0.000 0.306 108 A C -2.387 175.230 177.584 0.056 0.000 1.189 108 A CA -1.527 50.561 52.037 0.085 0.000 0.791 108 A CB 0.992 20.020 19.000 0.048 0.000 1.172 108 A HN 0.293 nan 8.150 nan 0.000 0.481 109 P HA 0.016 nan 4.420 nan 0.000 0.258 109 P C -0.289 176.983 177.300 -0.046 0.000 1.187 109 P CA 0.715 63.773 63.100 -0.069 0.000 0.767 109 P CB 0.309 31.959 31.700 -0.082 0.000 0.770 110 M N 2.415 121.989 119.600 -0.045 0.000 2.679 110 M HA 0.750 5.230 4.480 -0.000 0.000 0.287 110 M C 0.538 176.823 176.300 -0.025 0.000 1.202 110 M CA -0.729 54.549 55.300 -0.037 0.000 0.911 110 M CB 1.594 34.181 32.600 -0.022 0.000 1.556 110 M HN 0.418 nan 8.290 nan 0.000 0.511 111 A N -0.199 122.601 122.820 -0.033 0.000 2.594 111 A HA 0.752 5.072 4.320 -0.000 0.000 0.307 111 A C -2.190 175.400 177.584 0.010 0.000 1.203 111 A CA -0.481 51.577 52.037 0.035 0.000 0.644 111 A CB 1.260 20.261 19.000 0.002 0.000 1.349 111 A HN 0.736 nan 8.150 nan 0.000 0.510 112 Y N -0.046 120.238 120.300 -0.027 0.000 2.441 112 Y HA 0.386 4.936 4.550 -0.000 0.000 0.345 112 Y C -0.453 175.439 175.900 -0.013 0.000 1.129 112 Y CA -0.118 57.971 58.100 -0.018 0.000 1.333 112 Y CB 1.510 39.963 38.460 -0.012 0.000 1.104 112 Y HN 0.665 nan 8.280 nan 0.000 0.551 113 I N 4.549 125.147 120.570 0.048 0.000 2.352 113 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 113 I C -0.492 175.660 176.117 0.058 0.000 1.036 113 I CA 0.178 61.502 61.300 0.040 0.000 1.336 113 I CB 0.439 38.437 38.000 -0.003 0.000 1.407 113 I HN 0.577 nan 8.210 nan 0.000 0.497 114 E N 8.121 128.367 120.200 0.077 0.000 2.383 114 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 114 E C -1.688 174.971 176.600 0.098 0.000 0.918 114 E CA -0.770 55.686 56.400 0.094 0.000 0.764 114 E CB 1.925 31.696 29.700 0.118 0.000 1.252 114 E HN 0.632 nan 8.360 nan 0.000 0.449 115 L N 2.526 123.828 121.223 0.132 0.000 2.456 115 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 115 L C 1.830 178.850 176.870 0.250 0.000 1.189 115 L CA -0.450 54.515 54.840 0.208 0.000 0.846 115 L CB 0.602 42.843 42.059 0.304 0.000 1.111 115 L HN 0.458 nan 8.230 nan 0.000 0.475 116 V N 1.069 121.181 119.914 0.330 0.000 2.490 116 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 116 V C 1.301 177.560 176.094 0.276 0.000 1.061 116 V CA 1.945 64.420 62.300 0.292 0.000 1.064 116 V CB -0.668 31.328 31.823 0.289 0.000 0.670 116 V HN 1.022 nan 8.190 nan 0.000 0.461 117 D N 0.015 120.611 120.400 0.327 0.000 2.889 117 D HA -0.023 4.617 4.640 -0.000 0.000 0.243 117 D C 1.195 177.510 176.300 0.025 0.000 1.270 117 D CA -0.231 53.797 54.000 0.047 0.000 0.838 117 D CB -0.501 40.140 40.800 -0.264 0.000 1.040 117 D HN 0.258 nan 8.370 nan 0.000 0.480 118 R N 0.910 121.454 120.500 0.073 0.000 3.081 118 R HA 0.034 4.374 4.340 -0.000 0.000 0.280 118 R C 0.140 176.458 176.300 0.029 0.000 1.372 118 R CA -0.086 56.044 56.100 0.050 0.000 1.242 118 R CB -0.288 30.056 30.300 0.073 0.000 1.316 118 R HN 0.143 nan 8.270 nan 0.000 0.585 119 S N 0.084 115.793 115.700 0.015 0.000 3.844 119 S HA -0.009 4.461 4.470 -0.000 0.000 0.193 119 S C 0.288 174.888 174.600 -0.000 0.000 1.255 119 S CA -0.471 57.733 58.200 0.007 0.000 1.028 119 S CB -0.090 63.110 63.200 -0.000 0.000 1.436 119 S HN 0.338 nan 8.310 nan 0.000 0.442 120 E N 0.000 120.203 120.200 0.005 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.401 56.400 0.002 0.000 0.976 120 E CB 0.000 29.706 29.700 0.010 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440