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 3cz1_1_A DATA FIRST_RESID 3 DATA SEQUENCE DWVPPEVFDL VAEDKARcMS EHGTTQAQID DVDKGNLVNE PSITcYMYcL DATA SEQUENCE LEAFSLVDDE ANVDEDIMLG LLPDQLQERA QSVMGKcLPT SGSDNcNKIY DATA SEQUENCE NLAKcVQESA PDVWFVI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.385 176.300 0.142 0.000 2.045 3 D CA 0.000 54.064 54.000 0.106 0.000 0.868 3 D CB 0.000 40.857 40.800 0.094 0.000 0.688 4 W N 1.947 123.250 121.300 0.005 0.000 2.223 4 W HA 0.405 5.073 4.660 0.015 0.000 0.334 4 W C -0.728 175.794 176.519 0.005 0.000 1.334 4 W CA 0.409 57.758 57.345 0.006 0.000 1.246 4 W CB 0.462 29.925 29.460 0.005 0.000 1.184 4 W HN 0.107 nan 8.180 nan 0.000 0.563 5 V N 7.642 127.153 119.914 -0.670 0.000 2.823 5 V HA 0.366 4.495 4.120 0.015 0.000 0.312 5 V C -2.065 173.222 176.094 -1.344 0.000 1.072 5 V CA -2.360 59.532 62.300 -0.680 0.000 0.937 5 V CB 1.907 33.527 31.823 -0.339 0.000 1.013 5 V HN 0.426 nan 8.190 nan 0.000 0.430 6 P HA 0.261 nan 4.420 nan 0.000 0.271 6 P C -2.396 174.624 177.300 -0.467 0.000 1.233 6 P CA -0.691 61.898 63.100 -0.852 0.000 0.764 6 P CB -0.167 31.392 31.700 -0.236 0.000 0.825 7 P HA 0.192 nan 4.420 nan 0.000 0.276 7 P C -0.417 176.808 177.300 -0.123 0.000 1.252 7 P CA -0.473 62.516 63.100 -0.185 0.000 0.802 7 P CB 0.952 32.592 31.700 -0.101 0.000 1.035 8 E N 0.601 120.741 120.200 -0.101 0.000 2.299 8 E HA 0.233 4.592 4.350 0.015 0.000 0.272 8 E C -0.816 175.586 176.600 -0.329 0.000 1.043 8 E CA -0.530 55.737 56.400 -0.222 0.000 0.895 8 E CB 0.470 30.060 29.700 -0.183 0.000 1.011 8 E HN 0.105 nan 8.360 nan 0.000 0.432 9 V N 6.051 125.724 119.914 -0.402 0.000 2.439 9 V HA 0.292 4.421 4.120 0.015 0.000 0.282 9 V C -0.523 175.251 176.094 -0.534 0.000 1.039 9 V CA -0.353 61.779 62.300 -0.280 0.000 0.913 9 V CB 0.587 32.345 31.823 -0.109 0.000 0.983 9 V HN 0.538 nan 8.190 nan 0.000 0.460 10 F N 2.491 122.457 119.950 0.026 0.000 2.460 10 F HA 0.371 4.907 4.527 0.015 0.000 0.341 10 F C 0.171 175.993 175.800 0.036 0.000 1.130 10 F CA -0.833 57.183 58.000 0.026 0.000 0.962 10 F CB 1.431 40.441 39.000 0.017 0.000 1.171 10 F HN 0.440 nan 8.300 nan 0.000 0.436 11 D N 4.207 124.716 120.400 0.181 0.000 2.336 11 D HA 0.137 4.786 4.640 0.015 0.000 0.249 11 D C 1.058 177.456 176.300 0.163 0.000 1.213 11 D CA 0.189 54.275 54.000 0.142 0.000 0.870 11 D CB 0.948 41.808 40.800 0.100 0.000 1.076 11 D HN 0.565 nan 8.370 nan 0.000 0.483 12 L N 3.499 124.816 121.223 0.157 0.000 2.013 12 L HA -0.243 4.106 4.340 0.015 0.000 0.212 12 L C 2.408 179.383 176.870 0.176 0.000 1.073 12 L CA 0.943 55.864 54.840 0.135 0.000 0.753 12 L CB -0.349 41.786 42.059 0.128 0.000 0.890 12 L HN 0.373 nan 8.230 nan 0.000 0.432 13 V N -0.163 119.892 119.914 0.234 0.000 2.295 13 V HA -0.305 3.824 4.120 0.015 0.000 0.246 13 V C 2.717 178.910 176.094 0.164 0.000 1.049 13 V CA 1.876 64.318 62.300 0.236 0.000 1.024 13 V CB -0.962 30.960 31.823 0.165 0.000 0.648 13 V HN 0.505 nan 8.190 nan 0.000 0.447 14 A N -0.520 122.382 122.820 0.138 0.000 1.902 14 A HA -0.182 4.147 4.320 0.015 0.000 0.217 14 A C 2.209 179.869 177.584 0.127 0.000 1.181 14 A CA 1.571 53.682 52.037 0.124 0.000 0.623 14 A CB -0.388 18.676 19.000 0.107 0.000 0.818 14 A HN 0.523 nan 8.150 nan 0.000 0.443 15 E N 0.480 120.757 120.200 0.129 0.000 2.072 15 E HA -0.157 4.202 4.350 0.015 0.000 0.191 15 E C 1.472 178.120 176.600 0.081 0.000 0.985 15 E CA 1.292 57.758 56.400 0.110 0.000 0.801 15 E CB -0.430 29.330 29.700 0.101 0.000 0.750 15 E HN 0.571 nan 8.360 nan 0.000 0.452 16 D N 0.956 121.401 120.400 0.075 0.000 2.117 16 D HA -0.110 4.539 4.640 0.015 0.000 0.197 16 D C 1.881 178.233 176.300 0.086 0.000 0.987 16 D CA 0.986 55.015 54.000 0.049 0.000 0.829 16 D CB -0.119 40.706 40.800 0.041 0.000 0.961 16 D HN 0.157 nan 8.370 nan 0.000 0.460 17 K N 0.712 121.192 120.400 0.134 0.000 2.026 17 K HA -0.060 4.269 4.320 0.015 0.000 0.208 17 K C 2.171 178.918 176.600 0.246 0.000 1.048 17 K CA 1.222 57.642 56.287 0.223 0.000 0.929 17 K CB -0.110 32.535 32.500 0.242 0.000 0.713 17 K HN 0.025 nan 8.250 nan 0.000 0.439 18 A N 1.657 124.575 122.820 0.163 0.000 1.877 18 A HA -0.203 4.126 4.320 0.015 0.000 0.216 18 A C 2.147 179.805 177.584 0.124 0.000 1.186 18 A CA 1.579 53.696 52.037 0.134 0.000 0.620 18 A CB -0.509 18.552 19.000 0.102 0.000 0.822 18 A HN 0.242 nan 8.150 nan 0.000 0.443 19 R N -0.651 119.910 120.500 0.102 0.000 2.080 19 R HA -0.176 4.173 4.340 0.015 0.000 0.236 19 R C 2.206 178.576 176.300 0.117 0.000 1.137 19 R CA 2.139 58.285 56.100 0.076 0.000 0.943 19 R CB -0.757 29.567 30.300 0.040 0.000 0.846 19 R HN 0.557 nan 8.270 nan 0.000 0.431 20 c N 0.622 119.324 118.600 0.171 0.000 2.425 20 c HA -0.090 4.489 4.570 0.015 0.000 0.277 20 c C 2.729 177.099 174.090 0.466 0.000 1.280 20 c CA 0.874 57.377 56.329 0.289 0.000 1.744 20 c CB -0.831 41.730 42.510 0.085 0.000 1.989 20 c HN 0.643 nan 8.230 nan 0.000 0.491 21 M N 1.876 121.741 119.600 0.443 0.000 2.080 21 M HA -0.182 4.307 4.480 0.015 0.000 0.260 21 M C 2.484 178.876 176.300 0.154 0.000 1.068 21 M CA 2.546 58.014 55.300 0.281 0.000 1.109 21 M CB -0.291 32.401 32.600 0.154 0.000 1.342 21 M HN 0.546 nan 8.290 nan 0.000 0.405 22 S N -0.227 115.536 115.700 0.106 0.000 2.368 22 S HA -0.172 4.307 4.470 0.015 0.000 0.225 22 S C 1.509 176.097 174.600 -0.019 0.000 1.030 22 S CA 1.619 59.841 58.200 0.037 0.000 0.999 22 S CB -0.769 62.445 63.200 0.024 0.000 0.844 22 S HN 0.681 nan 8.310 nan 0.000 0.459 23 E N 0.112 120.269 120.200 -0.071 0.000 2.427 23 E HA -0.008 4.351 4.350 0.015 0.000 0.196 23 E C 0.841 177.088 176.600 -0.589 0.000 1.028 23 E CA 0.704 56.918 56.400 -0.310 0.000 0.864 23 E CB -0.015 29.475 29.700 -0.350 0.000 0.813 23 E HN 0.708 nan 8.360 nan 0.000 0.514 24 H N -1.299 117.817 119.070 0.077 0.000 3.078 24 H HA 0.208 4.774 4.556 0.017 0.000 0.263 24 H C 0.993 176.352 175.328 0.051 0.000 1.177 24 H CA 0.528 56.620 56.048 0.073 0.000 1.128 24 H CB 1.384 31.221 29.762 0.125 0.000 1.623 24 H HN 0.239 nan 8.280 nan 0.000 0.592 25 G N 2.179 111.027 108.800 0.080 0.000 2.179 25 G HA2 -0.294 3.675 3.960 0.015 0.000 0.257 25 G HA3 -0.294 3.675 3.960 0.015 0.000 0.257 25 G C 0.254 175.176 174.900 0.036 0.000 1.010 25 G CA 0.699 45.826 45.100 0.045 0.000 0.736 25 G HN 0.333 nan 8.290 nan 0.000 0.513 26 T N 1.462 116.040 114.554 0.039 0.000 2.884 26 T HA 0.530 4.889 4.350 0.015 0.000 0.298 26 T C 0.992 175.649 174.700 -0.072 0.000 0.998 26 T CA 0.471 62.545 62.100 -0.044 0.000 1.124 26 T CB 1.453 70.225 68.868 -0.160 0.000 0.931 26 T HN 0.854 nan 8.240 nan 0.000 0.531 27 T N 0.640 115.148 114.554 -0.076 0.000 2.902 27 T HA 0.264 4.623 4.350 0.015 0.000 0.280 27 T C 1.277 175.925 174.700 -0.087 0.000 0.992 27 T CA -0.798 61.266 62.100 -0.061 0.000 1.015 27 T CB 1.227 70.072 68.868 -0.040 0.000 1.044 27 T HN 0.382 nan 8.240 nan 0.000 0.520 28 Q N 1.114 120.880 119.800 -0.056 0.000 2.124 28 Q HA -0.009 4.340 4.340 0.015 0.000 0.202 28 Q C 2.345 178.317 176.000 -0.046 0.000 0.977 28 Q CA 2.263 58.037 55.803 -0.049 0.000 0.850 28 Q CB -1.139 27.588 28.738 -0.019 0.000 0.901 28 Q HN 0.926 nan 8.270 nan 0.000 0.429 29 A N 0.104 122.903 122.820 -0.036 0.000 1.908 29 A HA -0.274 4.055 4.320 0.015 0.000 0.218 29 A C 2.035 179.596 177.584 -0.038 0.000 1.181 29 A CA 1.784 53.804 52.037 -0.028 0.000 0.627 29 A CB -0.615 18.372 19.000 -0.022 0.000 0.818 29 A HN 0.570 nan 8.150 nan 0.000 0.445 30 Q N -0.677 119.087 119.800 -0.060 0.000 2.084 30 Q HA -0.104 4.245 4.340 0.015 0.000 0.202 30 Q C 2.063 178.007 176.000 -0.092 0.000 0.978 30 Q CA 1.502 57.263 55.803 -0.070 0.000 0.844 30 Q CB -0.314 28.370 28.738 -0.089 0.000 0.898 30 Q HN 0.754 nan 8.270 nan 0.000 0.426 31 I N 1.098 121.571 120.570 -0.161 0.000 2.226 31 I HA -0.279 3.900 4.170 0.015 0.000 0.245 31 I C 1.541 177.657 176.117 -0.002 0.000 1.100 31 I CA 1.009 62.220 61.300 -0.150 0.000 1.374 31 I CB -0.268 37.611 38.000 -0.201 0.000 1.057 31 I HN 0.149 nan 8.210 nan 0.000 0.413 32 D N 0.877 121.275 120.400 -0.004 0.000 2.144 32 D HA -0.177 4.472 4.640 0.015 0.000 0.199 32 D C 1.764 178.084 176.300 0.032 0.000 0.984 32 D CA 1.214 55.230 54.000 0.025 0.000 0.834 32 D CB -0.387 40.420 40.800 0.012 0.000 0.955 32 D HN 0.322 nan 8.370 nan 0.000 0.465 33 D N 0.196 120.603 120.400 0.012 0.000 2.097 33 D HA -0.094 4.555 4.640 0.015 0.000 0.195 33 D C 2.344 178.657 176.300 0.022 0.000 0.989 33 D CA 0.408 54.409 54.000 0.002 0.000 0.827 33 D CB -0.333 40.460 40.800 -0.012 0.000 0.966 33 D HN 0.063 nan 8.370 nan 0.000 0.456 34 V N 1.746 121.706 119.914 0.077 0.000 2.332 34 V HA -0.235 3.894 4.120 0.015 0.000 0.248 34 V C 1.795 178.076 176.094 0.312 0.000 1.055 34 V CA 1.826 64.241 62.300 0.192 0.000 1.038 34 V CB -0.428 31.557 31.823 0.271 0.000 0.651 34 V HN 0.070 nan 8.190 nan 0.000 0.450 35 D N -0.359 120.185 120.400 0.240 0.000 2.263 35 D HA -0.105 4.544 4.640 0.015 0.000 0.208 35 D C 2.079 178.538 176.300 0.264 0.000 0.971 35 D CA 0.859 55.020 54.000 0.268 0.000 0.867 35 D CB -0.119 40.780 40.800 0.165 0.000 0.929 35 D HN 0.335 nan 8.370 nan 0.000 0.492 36 K N -0.782 119.691 120.400 0.122 0.000 2.393 36 K HA 0.194 4.523 4.320 0.015 0.000 0.193 36 K C 1.221 177.719 176.600 -0.170 0.000 1.026 36 K CA 0.545 56.851 56.287 0.032 0.000 1.064 36 K CB 1.010 33.507 32.500 -0.004 0.000 0.833 36 K HN 0.157 nan 8.250 nan 0.000 0.521 37 G N 2.065 110.604 108.800 -0.435 0.000 2.134 37 G HA2 -0.178 3.791 3.960 0.015 0.000 0.209 37 G HA3 -0.178 3.791 3.960 0.015 0.000 0.209 37 G C -0.395 174.087 174.900 -0.696 0.000 0.993 37 G CA -0.476 43.895 45.100 -1.215 0.000 0.669 37 G HN 0.211 nan 8.290 nan 0.000 0.519 38 N N 0.626 119.120 118.700 -0.342 0.000 2.444 38 N HA 0.640 5.389 4.740 0.015 0.000 0.262 38 N C 0.049 175.492 175.510 -0.112 0.000 0.974 38 N CA -0.024 52.907 53.050 -0.199 0.000 0.933 38 N CB 1.562 39.979 38.487 -0.116 0.000 1.137 38 N HN 0.361 nan 8.380 nan 0.000 0.498 39 L N 0.992 122.170 121.223 -0.075 0.000 2.341 39 L HA 0.734 5.082 4.340 0.015 0.000 0.267 39 L C 0.101 177.051 176.870 0.134 0.000 1.009 39 L CA -1.314 53.558 54.840 0.053 0.000 0.819 39 L CB 1.963 44.074 42.059 0.087 0.000 1.323 39 L HN 0.160 nan 8.230 nan 0.000 0.425 40 V N -1.762 118.236 119.914 0.141 0.000 2.962 40 V HA 0.501 4.630 4.120 0.015 0.000 0.313 40 V C -0.586 175.433 176.094 -0.126 0.000 1.099 40 V CA -0.806 61.524 62.300 0.049 0.000 0.971 40 V CB 1.949 33.764 31.823 -0.012 0.000 1.028 40 V HN 0.755 nan 8.190 nan 0.000 0.430 41 N N 1.885 120.290 118.700 -0.493 0.000 3.303 41 N HA 0.227 4.976 4.740 0.015 0.000 0.304 41 N C -0.365 174.949 175.510 -0.327 0.000 1.302 41 N CA 0.044 52.602 53.050 -0.819 0.000 1.213 41 N CB -0.410 37.403 38.487 -1.124 0.000 1.481 41 N HN 0.896 nan 8.380 nan 0.000 0.546 42 E N 0.694 120.791 120.200 -0.171 0.000 2.210 42 E HA 0.222 4.581 4.350 0.015 0.000 0.266 42 E C -1.772 174.809 176.600 -0.031 0.000 0.883 42 E CA -2.066 54.286 56.400 -0.080 0.000 0.761 42 E CB 2.052 31.723 29.700 -0.049 0.000 1.156 42 E HN 0.241 nan 8.360 nan 0.000 0.412 43 P HA -0.164 nan 4.420 nan 0.000 0.218 43 P C 0.976 178.308 177.300 0.052 0.000 1.148 43 P CA 1.140 64.249 63.100 0.015 0.000 0.822 43 P CB 0.362 32.073 31.700 0.019 0.000 0.784 44 S N -0.298 115.435 115.700 0.056 0.000 2.442 44 S HA -0.063 4.416 4.470 0.015 0.000 0.236 44 S C 1.953 176.606 174.600 0.089 0.000 1.007 44 S CA 0.943 59.194 58.200 0.085 0.000 0.965 44 S CB -0.595 62.633 63.200 0.047 0.000 0.773 44 S HN 0.209 nan 8.310 nan 0.000 0.504 45 I N 1.000 121.614 120.570 0.073 0.000 2.729 45 I HA -0.034 4.145 4.170 0.015 0.000 0.256 45 I C 2.697 178.918 176.117 0.173 0.000 1.115 45 I CA 1.389 62.758 61.300 0.115 0.000 1.446 45 I CB -1.598 36.457 38.000 0.091 0.000 1.176 45 I HN 0.352 nan 8.210 nan 0.000 0.446 46 T N -0.948 113.680 114.554 0.123 0.000 2.904 46 T HA -0.080 4.279 4.350 0.015 0.000 0.267 46 T C 2.007 176.767 174.700 0.099 0.000 1.059 46 T CA 0.921 63.107 62.100 0.144 0.000 1.137 46 T CB -0.829 68.120 68.868 0.135 0.000 0.879 46 T HN 0.302 nan 8.240 nan 0.000 0.467 47 c N 0.392 118.990 118.600 -0.004 0.000 2.446 47 c HA 0.164 4.743 4.570 0.015 0.000 0.279 47 c C 2.324 176.182 174.090 -0.387 0.000 1.366 47 c CA -0.095 56.097 56.329 -0.229 0.000 1.763 47 c CB -1.658 40.644 42.510 -0.346 0.000 1.929 47 c HN 0.653 nan 8.230 nan 0.000 0.509 48 Y N 1.811 121.961 120.300 -0.250 0.000 2.145 48 Y HA -0.239 4.320 4.550 0.015 0.000 0.286 48 Y C 2.405 178.306 175.900 0.002 0.000 1.145 48 Y CA 1.827 59.878 58.100 -0.081 0.000 1.148 48 Y CB -0.484 38.004 38.460 0.047 0.000 0.981 48 Y HN 0.231 nan 8.280 nan 0.000 0.507 49 M N -1.378 118.266 119.600 0.074 0.000 2.117 49 M HA -0.242 4.247 4.480 0.015 0.000 0.262 49 M C 2.100 178.378 176.300 -0.037 0.000 1.065 49 M CA 2.149 57.449 55.300 0.000 0.000 1.114 49 M CB -0.763 31.912 32.600 0.125 0.000 1.361 49 M HN 0.440 nan 8.290 nan 0.000 0.408 50 Y N -0.013 120.223 120.300 -0.107 0.000 2.128 50 Y HA -0.386 4.171 4.550 0.012 0.000 0.284 50 Y C 2.822 178.651 175.900 -0.119 0.000 1.154 50 Y CA 1.790 59.831 58.100 -0.098 0.000 1.149 50 Y CB -0.323 38.081 38.460 -0.093 0.000 0.976 50 Y HN 0.394 nan 8.280 nan 0.000 0.505 51 c N 0.497 119.160 118.600 0.104 0.000 2.413 51 c HA -0.201 4.378 4.570 0.015 0.000 0.276 51 c C 2.592 176.662 174.090 -0.035 0.000 1.248 51 c CA 1.474 57.836 56.329 0.054 0.000 1.742 51 c CB -1.529 40.989 42.510 0.013 0.000 2.017 51 c HN 0.663 nan 8.230 nan 0.000 0.481 52 L N 0.149 121.280 121.223 -0.154 0.000 2.056 52 L HA -0.109 4.240 4.340 0.015 0.000 0.207 52 L C 2.652 179.541 176.870 0.031 0.000 1.078 52 L CA 1.336 56.121 54.840 -0.093 0.000 0.749 52 L CB -0.635 41.305 42.059 -0.197 0.000 0.901 52 L HN 0.390 nan 8.230 nan 0.000 0.433 53 L N -0.283 120.909 121.223 -0.052 0.000 2.046 53 L HA -0.240 4.109 4.340 0.015 0.000 0.208 53 L C 2.611 179.465 176.870 -0.027 0.000 1.077 53 L CA 1.414 56.220 54.840 -0.055 0.000 0.747 53 L CB -0.477 41.466 42.059 -0.195 0.000 0.896 53 L HN 0.316 nan 8.230 nan 0.000 0.432 54 E N 0.296 120.462 120.200 -0.058 0.000 2.153 54 E HA -0.228 4.131 4.350 0.015 0.000 0.194 54 E C 2.122 178.695 176.600 -0.045 0.000 0.988 54 E CA 0.981 57.367 56.400 -0.023 0.000 0.811 54 E CB 0.009 29.766 29.700 0.096 0.000 0.746 54 E HN 0.471 nan 8.360 nan 0.000 0.466 55 A N -0.307 122.460 122.820 -0.088 0.000 2.178 55 A HA -0.091 4.238 4.320 0.015 0.000 0.218 55 A C 1.005 178.214 177.584 -0.624 0.000 1.157 55 A CA 0.726 52.581 52.037 -0.302 0.000 0.689 55 A CB -0.257 18.544 19.000 -0.332 0.000 0.787 55 A HN 0.310 nan 8.150 nan 0.000 0.465 56 F N -1.074 118.851 119.950 -0.043 0.000 2.735 56 F HA 0.244 4.779 4.527 0.013 0.000 0.308 56 F C 1.135 176.912 175.800 -0.039 0.000 1.112 56 F CA 0.304 58.282 58.000 -0.038 0.000 1.235 56 F CB 0.073 39.046 39.000 -0.044 0.000 1.027 56 F HN 0.096 nan 8.300 nan 0.000 0.528 57 S N 0.086 115.805 115.700 0.032 0.000 3.380 57 S HA -0.238 4.241 4.470 0.015 0.000 0.300 57 S C 1.301 175.908 174.600 0.010 0.000 1.255 57 S CA 0.733 58.941 58.200 0.013 0.000 0.963 57 S CB -1.877 61.331 63.200 0.013 0.000 1.106 57 S HN 0.465 nan 8.310 nan 0.000 0.629 58 L N -0.378 120.852 121.223 0.011 0.000 2.376 58 L HA 0.245 4.594 4.340 0.015 0.000 0.219 58 L C 0.964 177.786 176.870 -0.080 0.000 1.133 58 L CA 0.830 55.654 54.840 -0.026 0.000 0.816 58 L CB 0.146 42.188 42.059 -0.029 0.000 0.933 58 L HN 0.402 nan 8.230 nan 0.000 0.449 59 V N -0.896 118.949 119.914 -0.113 0.000 3.147 59 V HA 0.278 4.407 4.120 0.015 0.000 0.306 59 V C -1.384 174.665 176.094 -0.076 0.000 1.209 59 V CA -1.004 61.208 62.300 -0.148 0.000 1.023 59 V CB 2.348 33.963 31.823 -0.346 0.000 1.059 59 V HN 0.222 nan 8.190 nan 0.000 0.435 60 D N 2.402 122.793 120.400 -0.015 0.000 2.425 60 D HA 0.209 4.858 4.640 0.015 0.000 0.274 60 D C 0.269 176.667 176.300 0.163 0.000 1.242 60 D CA 0.250 54.282 54.000 0.053 0.000 1.060 60 D CB 0.298 41.125 40.800 0.045 0.000 1.112 60 D HN 0.645 nan 8.370 nan 0.000 0.561 61 D N -2.229 118.260 120.400 0.148 0.000 2.325 61 D HA 0.018 4.667 4.640 0.015 0.000 0.234 61 D C 0.030 176.413 176.300 0.138 0.000 1.122 61 D CA 0.027 54.129 54.000 0.170 0.000 0.850 61 D CB -0.339 40.510 40.800 0.082 0.000 0.921 61 D HN 0.579 nan 8.370 nan 0.000 0.513 62 E N -0.296 119.997 120.200 0.155 0.000 2.876 62 E HA 0.432 4.791 4.350 0.015 0.000 0.208 62 E C 0.170 176.856 176.600 0.144 0.000 0.981 62 E CA -0.064 56.405 56.400 0.115 0.000 1.174 62 E CB 0.841 30.581 29.700 0.066 0.000 1.047 62 E HN 0.223 nan 8.360 nan 0.000 0.477 63 A N 1.352 124.321 122.820 0.249 0.000 2.887 63 A HA -0.194 4.135 4.320 0.015 0.000 0.257 63 A C -0.273 177.346 177.584 0.059 0.000 1.372 63 A CA 0.537 52.691 52.037 0.196 0.000 0.879 63 A CB -1.957 17.175 19.000 0.220 0.000 1.082 63 A HN 0.362 nan 8.150 nan 0.000 0.703 64 N N 0.246 118.969 118.700 0.039 0.000 2.414 64 N HA 0.408 5.157 4.740 0.015 0.000 0.256 64 N C -0.168 175.326 175.510 -0.026 0.000 1.029 64 N CA 0.027 53.082 53.050 0.009 0.000 0.948 64 N CB 1.553 40.050 38.487 0.017 0.000 1.102 64 N HN 0.211 nan 8.380 nan 0.000 0.496 65 V N 1.756 121.648 119.914 -0.036 0.000 2.546 65 V HA 0.035 4.164 4.120 0.015 0.000 0.284 65 V C 0.566 176.643 176.094 -0.029 0.000 1.050 65 V CA -0.429 61.840 62.300 -0.053 0.000 0.981 65 V CB 1.436 33.226 31.823 -0.054 0.000 0.990 65 V HN 0.526 nan 8.190 nan 0.000 0.474 66 D N 3.483 123.866 120.400 -0.028 0.000 2.428 66 D HA 0.108 4.757 4.640 0.015 0.000 0.221 66 D C 0.926 177.220 176.300 -0.011 0.000 1.123 66 D CA -0.085 53.907 54.000 -0.014 0.000 0.869 66 D CB 1.232 42.027 40.800 -0.009 0.000 1.032 66 D HN 0.758 nan 8.370 nan 0.000 0.506 67 E N 2.683 122.879 120.200 -0.007 0.000 2.150 67 E HA -0.169 4.190 4.350 0.015 0.000 0.193 67 E C 0.554 177.151 176.600 -0.004 0.000 0.985 67 E CA 0.804 57.202 56.400 -0.004 0.000 0.814 67 E CB 0.414 30.113 29.700 -0.002 0.000 0.752 67 E HN 0.432 nan 8.360 nan 0.000 0.466 68 D N 0.552 120.950 120.400 -0.004 0.000 2.117 68 D HA -0.143 4.506 4.640 0.015 0.000 0.198 68 D C 2.034 178.332 176.300 -0.004 0.000 0.982 68 D CA 0.935 54.932 54.000 -0.004 0.000 0.828 68 D CB -0.132 40.666 40.800 -0.003 0.000 0.967 68 D HN 0.329 nan 8.370 nan 0.000 0.464 69 I N 0.411 120.981 120.570 -0.000 0.000 2.226 69 I HA -0.268 3.911 4.170 0.015 0.000 0.245 69 I C 2.399 178.516 176.117 -0.000 0.000 1.100 69 I CA 0.714 62.017 61.300 0.004 0.000 1.374 69 I CB -0.183 37.825 38.000 0.013 0.000 1.057 69 I HN -0.012 nan 8.210 nan 0.000 0.413 70 M N 1.065 120.663 119.600 -0.002 0.000 2.086 70 M HA -0.180 4.309 4.480 0.015 0.000 0.261 70 M C 2.119 178.412 176.300 -0.011 0.000 1.067 70 M CA 1.936 57.236 55.300 0.000 0.000 1.116 70 M CB -0.390 32.218 32.600 0.013 0.000 1.348 70 M HN 0.088 nan 8.290 nan 0.000 0.407 71 L N -0.749 120.464 121.223 -0.016 0.000 2.083 71 L HA -0.111 4.238 4.340 0.015 0.000 0.209 71 L C 2.433 179.283 176.870 -0.035 0.000 1.083 71 L CA 1.202 56.024 54.840 -0.030 0.000 0.752 71 L CB -1.424 40.620 42.059 -0.025 0.000 0.899 71 L HN 0.568 nan 8.230 nan 0.000 0.433 72 G N -0.026 108.759 108.800 -0.025 0.000 2.432 72 G HA2 -0.203 3.766 3.960 0.015 0.000 0.219 72 G HA3 -0.203 3.766 3.960 0.015 0.000 0.219 72 G C 1.575 176.455 174.900 -0.034 0.000 1.135 72 G CA 0.460 45.545 45.100 -0.025 0.000 0.767 72 G HN 0.276 nan 8.290 nan 0.000 0.550 73 L N -0.130 121.069 121.223 -0.040 0.000 2.240 73 L HA 0.237 4.586 4.340 0.015 0.000 0.211 73 L C 1.099 177.927 176.870 -0.071 0.000 1.106 73 L CA -0.202 54.604 54.840 -0.057 0.000 0.793 73 L CB -0.327 41.690 42.059 -0.070 0.000 0.927 73 L HN 0.106 nan 8.230 nan 0.000 0.446 74 L N 1.164 122.339 121.223 -0.080 0.000 2.439 74 L HA 0.180 4.529 4.340 0.015 0.000 0.269 74 L C -1.805 175.004 176.870 -0.101 0.000 1.179 74 L CA -1.792 52.975 54.840 -0.121 0.000 0.828 74 L CB 0.031 41.991 42.059 -0.166 0.000 1.106 74 L HN -0.135 nan 8.230 nan 0.000 0.467 75 P HA 0.065 nan 4.420 nan 0.000 0.272 75 P C -0.370 176.885 177.300 -0.075 0.000 1.240 75 P CA -0.385 62.667 63.100 -0.081 0.000 0.791 75 P CB 0.803 32.455 31.700 -0.080 0.000 0.978 76 D N 0.337 120.703 120.400 -0.056 0.000 2.123 76 D HA -0.177 4.471 4.640 0.015 0.000 0.196 76 D C 1.880 178.149 176.300 -0.051 0.000 0.992 76 D CA 1.460 55.431 54.000 -0.048 0.000 0.833 76 D CB -0.286 40.493 40.800 -0.036 0.000 0.954 76 D HN 0.526 nan 8.370 nan 0.000 0.455 77 Q N 0.352 120.121 119.800 -0.052 0.000 2.488 77 Q HA -0.072 4.277 4.340 0.015 0.000 0.211 77 Q C 1.547 177.510 176.000 -0.061 0.000 0.967 77 Q CA 0.676 56.450 55.803 -0.048 0.000 0.926 77 Q CB -0.170 28.544 28.738 -0.040 0.000 0.992 77 Q HN 0.346 nan 8.270 nan 0.000 0.506 78 L N 0.265 121.438 121.223 -0.083 0.000 2.693 78 L HA 0.115 4.464 4.340 0.015 0.000 0.235 78 L C 2.042 178.848 176.870 -0.106 0.000 1.127 78 L CA -0.213 54.561 54.840 -0.109 0.000 0.914 78 L CB 0.224 42.184 42.059 -0.165 0.000 1.193 78 L HN -0.017 nan 8.230 nan 0.000 0.502 79 Q N 0.786 120.537 119.800 -0.083 0.000 2.061 79 Q HA -0.234 4.115 4.340 0.015 0.000 0.204 79 Q C 1.795 177.759 176.000 -0.058 0.000 0.984 79 Q CA 1.825 57.585 55.803 -0.070 0.000 0.846 79 Q CB 0.007 28.713 28.738 -0.053 0.000 0.902 79 Q HN 0.503 nan 8.270 nan 0.000 0.421 80 E N 0.089 120.260 120.200 -0.048 0.000 2.072 80 E HA -0.110 4.249 4.350 0.015 0.000 0.191 80 E C 2.157 178.733 176.600 -0.039 0.000 0.985 80 E CA 0.902 57.280 56.400 -0.037 0.000 0.801 80 E CB -0.094 29.588 29.700 -0.030 0.000 0.750 80 E HN 0.224 nan 8.360 nan 0.000 0.452 81 R N 0.247 120.718 120.500 -0.049 0.000 2.066 81 R HA -0.025 4.324 4.340 0.015 0.000 0.232 81 R C 2.363 178.630 176.300 -0.056 0.000 1.131 81 R CA 1.181 57.253 56.100 -0.047 0.000 0.955 81 R CB -0.399 29.869 30.300 -0.054 0.000 0.851 81 R HN 0.164 nan 8.270 nan 0.000 0.432 82 A N 1.000 123.767 122.820 -0.088 0.000 1.902 82 A HA -0.276 4.053 4.320 0.015 0.000 0.217 82 A C 2.124 179.679 177.584 -0.048 0.000 1.181 82 A CA 1.636 53.615 52.037 -0.097 0.000 0.623 82 A CB -0.511 18.398 19.000 -0.153 0.000 0.818 82 A HN 0.321 nan 8.150 nan 0.000 0.443 83 Q N 0.076 119.850 119.800 -0.042 0.000 2.096 83 Q HA -0.149 4.200 4.340 0.015 0.000 0.204 83 Q C 2.181 178.172 176.000 -0.014 0.000 0.982 83 Q CA 2.338 58.126 55.803 -0.024 0.000 0.850 83 Q CB -0.307 28.417 28.738 -0.024 0.000 0.901 83 Q HN 0.569 nan 8.270 nan 0.000 0.422 84 S N -0.862 114.829 115.700 -0.015 0.000 2.368 84 S HA -0.103 4.376 4.470 0.015 0.000 0.224 84 S C 1.908 176.509 174.600 0.002 0.000 1.029 84 S CA 1.178 59.374 58.200 -0.007 0.000 0.988 84 S CB -0.277 62.918 63.200 -0.008 0.000 0.838 84 S HN 0.271 nan 8.310 nan 0.000 0.462 85 V N 2.123 122.039 119.914 0.003 0.000 2.295 85 V HA -0.157 3.972 4.120 0.015 0.000 0.246 85 V C 2.252 178.362 176.094 0.028 0.000 1.049 85 V CA 1.636 63.949 62.300 0.021 0.000 1.024 85 V CB -0.564 31.279 31.823 0.033 0.000 0.648 85 V HN 0.476 nan 8.190 nan 0.000 0.447 86 M N 0.047 119.661 119.600 0.023 0.000 2.229 86 M HA -0.053 4.436 4.480 0.015 0.000 0.264 86 M C 2.223 178.532 176.300 0.015 0.000 1.063 86 M CA 1.713 57.028 55.300 0.025 0.000 1.114 86 M CB -0.739 31.873 32.600 0.021 0.000 1.387 86 M HN 0.511 nan 8.290 nan 0.000 0.420 87 G N 0.448 109.254 108.800 0.009 0.000 2.432 87 G HA2 -0.238 3.731 3.960 0.015 0.000 0.219 87 G HA3 -0.238 3.731 3.960 0.015 0.000 0.219 87 G C 1.586 176.491 174.900 0.009 0.000 1.135 87 G CA 0.889 45.993 45.100 0.007 0.000 0.767 87 G HN 0.417 nan 8.290 nan 0.000 0.550 88 K N -0.607 119.800 120.400 0.012 0.000 2.167 88 K HA 0.019 4.348 4.320 0.015 0.000 0.203 88 K C 1.663 178.272 176.600 0.016 0.000 1.052 88 K CA 1.085 57.380 56.287 0.013 0.000 0.956 88 K CB -0.118 32.390 32.500 0.015 0.000 0.735 88 K HN 0.311 nan 8.250 nan 0.000 0.451 89 c N 0.680 119.291 118.600 0.019 0.000 3.038 89 c HA 0.417 4.996 4.570 0.015 0.000 0.279 89 c C 0.238 174.338 174.090 0.017 0.000 1.276 89 c CA -0.717 55.624 56.329 0.020 0.000 1.697 89 c CB -0.487 42.041 42.510 0.030 0.000 2.032 89 c HN 0.286 nan 8.230 nan 0.000 0.636 90 L N 1.765 122.997 121.223 0.014 0.000 2.333 90 L HA 0.518 4.867 4.340 0.015 0.000 0.269 90 L C -2.048 174.828 176.870 0.011 0.000 1.010 90 L CA -1.446 53.401 54.840 0.011 0.000 0.818 90 L CB 1.174 43.238 42.059 0.008 0.000 1.306 90 L HN -0.053 nan 8.230 nan 0.000 0.430 91 P HA 0.162 nan 4.420 nan 0.000 0.274 91 P C -0.533 176.777 177.300 0.016 0.000 1.256 91 P CA -0.434 62.673 63.100 0.012 0.000 0.795 91 P CB 0.324 32.031 31.700 0.013 0.000 1.038 92 T N -1.928 112.636 114.554 0.017 0.000 2.856 92 T HA 0.443 4.802 4.350 0.015 0.000 0.306 92 T C 0.216 174.936 174.700 0.034 0.000 1.062 92 T CA -0.422 61.694 62.100 0.026 0.000 1.083 92 T CB -0.152 68.734 68.868 0.030 0.000 0.984 92 T HN 0.642 nan 8.240 nan 0.000 0.542 93 S N -0.048 115.677 115.700 0.041 0.000 2.533 93 S HA 0.859 5.338 4.470 0.015 0.000 0.271 93 S C -0.285 174.350 174.600 0.057 0.000 1.143 93 S CA -0.293 57.933 58.200 0.044 0.000 0.891 93 S CB 1.600 64.821 63.200 0.035 0.000 1.105 93 S HN 1.910 nan 8.310 nan 0.000 0.468 94 G N 0.774 109.608 108.800 0.057 0.000 2.327 94 G HA2 0.397 4.366 3.960 0.015 0.000 0.291 94 G HA3 0.397 4.366 3.960 0.015 0.000 0.291 94 G C 0.209 175.142 174.900 0.055 0.000 1.290 94 G CA 0.037 45.177 45.100 0.068 0.000 0.857 94 G HN 1.662 nan 8.290 nan 0.000 0.520 95 S N -1.151 114.580 115.700 0.053 0.000 2.501 95 S HA 0.400 4.879 4.470 0.015 0.000 0.220 95 S C 0.482 175.100 174.600 0.029 0.000 0.997 95 S CA 1.505 59.726 58.200 0.035 0.000 0.919 95 S CB -0.304 62.912 63.200 0.026 0.000 0.778 95 S HN 1.336 nan 8.310 nan 0.000 0.523 96 D N -1.435 118.988 120.400 0.038 0.000 2.764 96 D HA 0.299 4.948 4.640 0.015 0.000 0.293 96 D C -0.105 176.223 176.300 0.047 0.000 1.287 96 D CA -0.868 53.149 54.000 0.027 0.000 0.768 96 D CB -0.248 40.556 40.800 0.007 0.000 1.288 96 D HN -0.212 nan 8.370 nan 0.000 0.426 97 N N -0.379 118.332 118.700 0.018 0.000 2.036 97 N HA -0.146 4.603 4.740 0.015 0.000 0.195 97 N C 1.398 176.990 175.510 0.138 0.000 1.037 97 N CA 1.835 54.917 53.050 0.053 0.000 0.855 97 N CB -0.591 37.785 38.487 -0.185 0.000 1.033 97 N HN 0.578 nan 8.380 nan 0.000 0.423 98 c N -0.162 118.458 118.600 0.033 0.000 2.457 98 c HA 0.035 4.614 4.570 0.015 0.000 0.278 98 c C 2.471 176.653 174.090 0.154 0.000 1.309 98 c CA 0.160 56.554 56.329 0.108 0.000 1.735 98 c CB -1.469 41.046 42.510 0.007 0.000 1.992 98 c HN 0.546 nan 8.230 nan 0.000 0.493 99 N N 1.002 119.768 118.700 0.111 0.000 2.244 99 N HA -0.119 4.630 4.740 0.015 0.000 0.183 99 N C 1.632 177.253 175.510 0.185 0.000 1.016 99 N CA 1.261 54.396 53.050 0.141 0.000 0.866 99 N CB -0.179 38.357 38.487 0.080 0.000 0.980 99 N HN 0.458 nan 8.380 nan 0.000 0.430 100 K N -0.193 120.298 120.400 0.152 0.000 2.103 100 K HA -0.081 4.248 4.320 0.015 0.000 0.207 100 K C 1.513 178.187 176.600 0.124 0.000 1.048 100 K CA 0.914 57.279 56.287 0.130 0.000 0.930 100 K CB -0.016 32.557 32.500 0.122 0.000 0.716 100 K HN 0.241 nan 8.250 nan 0.000 0.444 101 I N 0.078 120.745 120.570 0.160 0.000 2.353 101 I HA -0.224 3.954 4.170 0.015 0.000 0.248 101 I C 2.184 178.382 176.117 0.135 0.000 1.119 101 I CA 1.194 62.561 61.300 0.113 0.000 1.417 101 I CB -0.917 37.160 38.000 0.128 0.000 1.078 101 I HN 0.155 nan 8.210 nan 0.000 0.421 102 Y N 2.468 122.811 120.300 0.071 0.000 2.128 102 Y HA -0.268 4.290 4.550 0.014 0.000 0.284 102 Y C 2.265 178.196 175.900 0.052 0.000 1.154 102 Y CA 2.166 60.302 58.100 0.061 0.000 1.149 102 Y CB -0.633 37.856 38.460 0.048 0.000 0.976 102 Y HN 0.271 nan 8.280 nan 0.000 0.505 103 N N -0.290 118.439 118.700 0.049 0.000 2.244 103 N HA -0.163 4.586 4.740 0.015 0.000 0.183 103 N C 1.672 177.139 175.510 -0.072 0.000 1.016 103 N CA 0.899 53.919 53.050 -0.050 0.000 0.866 103 N CB -0.236 38.288 38.487 0.061 0.000 0.980 103 N HN 0.308 nan 8.380 nan 0.000 0.430 104 L N 1.440 122.650 121.223 -0.022 0.000 2.017 104 L HA -0.052 4.296 4.340 0.015 0.000 0.208 104 L C 2.190 179.051 176.870 -0.015 0.000 1.073 104 L CA 1.514 56.346 54.840 -0.013 0.000 0.745 104 L CB -0.873 41.181 42.059 -0.008 0.000 0.894 104 L HN 0.083 nan 8.230 nan 0.000 0.432 105 A N -0.575 122.233 122.820 -0.020 0.000 1.908 105 A HA -0.204 4.125 4.320 0.015 0.000 0.218 105 A C 2.240 179.806 177.584 -0.029 0.000 1.181 105 A CA 1.862 53.935 52.037 0.060 0.000 0.627 105 A CB -0.552 18.519 19.000 0.117 0.000 0.818 105 A HN 0.431 nan 8.150 nan 0.000 0.445 106 K N -0.637 119.629 120.400 -0.223 0.000 2.097 106 K HA -0.102 4.227 4.320 0.015 0.000 0.205 106 K C 2.103 178.647 176.600 -0.093 0.000 1.050 106 K CA 1.173 57.320 56.287 -0.234 0.000 0.938 106 K CB -1.319 30.944 32.500 -0.395 0.000 0.718 106 K HN 0.598 nan 8.250 nan 0.000 0.442 107 c N 0.886 119.452 118.600 -0.057 0.000 2.446 107 c HA -0.058 4.521 4.570 0.015 0.000 0.277 107 c C 2.670 176.780 174.090 0.034 0.000 1.275 107 c CA 0.525 56.849 56.329 -0.008 0.000 1.727 107 c CB -0.709 41.802 42.510 0.001 0.000 2.010 107 c HN 0.210 nan 8.230 nan 0.000 0.486 108 V N 0.723 120.681 119.914 0.074 0.000 2.407 108 V HA -0.244 3.885 4.120 0.015 0.000 0.248 108 V C 2.541 178.732 176.094 0.162 0.000 1.055 108 V CA 2.241 64.630 62.300 0.147 0.000 1.049 108 V CB -0.824 31.140 31.823 0.235 0.000 0.662 108 V HN 0.630 nan 8.190 nan 0.000 0.455 109 Q N -0.459 119.419 119.800 0.130 0.000 2.119 109 Q HA -0.229 4.120 4.340 0.015 0.000 0.201 109 Q C 2.314 178.335 176.000 0.036 0.000 0.972 109 Q CA 1.605 57.457 55.803 0.081 0.000 0.847 109 Q CB -0.111 28.607 28.738 -0.034 0.000 0.903 109 Q HN 0.732 nan 8.270 nan 0.000 0.433 110 E N 0.239 120.449 120.200 0.015 0.000 2.072 110 E HA -0.166 4.193 4.350 0.015 0.000 0.191 110 E C 2.035 178.649 176.600 0.022 0.000 0.985 110 E CA 1.124 57.529 56.400 0.008 0.000 0.801 110 E CB 0.030 29.729 29.700 -0.002 0.000 0.750 110 E HN 0.116 nan 8.360 nan 0.000 0.452 111 S N -0.796 114.925 115.700 0.036 0.000 2.387 111 S HA 0.039 4.518 4.470 0.015 0.000 0.226 111 S C 0.682 175.306 174.600 0.040 0.000 1.026 111 S CA 0.872 59.094 58.200 0.035 0.000 0.972 111 S CB 0.119 63.343 63.200 0.040 0.000 0.814 111 S HN 0.333 nan 8.310 nan 0.000 0.477 112 A N 1.109 123.967 122.820 0.063 0.000 3.082 112 A HA 0.614 4.943 4.320 0.015 0.000 0.328 112 A C -2.211 175.425 177.584 0.086 0.000 1.089 112 A CA -1.008 51.068 52.037 0.066 0.000 0.802 112 A CB 0.660 19.703 19.000 0.070 0.000 1.138 112 A HN 0.257 nan 8.150 nan 0.000 0.474 113 P HA -0.121 nan 4.420 nan 0.000 0.225 113 P C 0.611 177.947 177.300 0.060 0.000 1.148 113 P CA 1.396 64.525 63.100 0.048 0.000 0.779 113 P CB 0.222 31.934 31.700 0.021 0.000 0.780 114 D N -1.781 118.659 120.400 0.066 0.000 2.349 114 D HA 0.027 4.676 4.640 0.015 0.000 0.214 114 D C 0.040 176.401 176.300 0.103 0.000 1.063 114 D CA 0.091 54.132 54.000 0.067 0.000 0.847 114 D CB -0.018 40.806 40.800 0.041 0.000 0.933 114 D HN -0.012 nan 8.370 nan 0.000 0.513 115 V N 1.362 121.368 119.914 0.152 0.000 2.444 115 V HA 0.397 4.526 4.120 0.015 0.000 0.294 115 V C -1.089 175.268 176.094 0.439 0.000 1.022 115 V CA -0.873 61.540 62.300 0.188 0.000 0.850 115 V CB 2.322 34.182 31.823 0.062 0.000 0.992 115 V HN 0.234 nan 8.190 nan 0.000 0.426 116 W N 7.325 128.756 121.300 0.219 0.000 3.097 116 W HA 0.648 5.314 4.660 0.009 0.000 0.335 116 W C -1.982 174.809 176.519 0.453 0.000 1.114 116 W CA -1.061 56.487 57.345 0.338 0.000 1.231 116 W CB 2.202 31.739 29.460 0.129 0.000 1.388 116 W HN 0.615 nan 8.180 nan 0.000 0.485 117 F N 4.711 124.218 119.950 -0.738 0.000 2.508 117 F HA 0.714 5.248 4.527 0.011 0.000 0.325 117 F C -0.056 175.330 175.800 -0.690 0.000 1.090 117 F CA -1.377 56.302 58.000 -0.535 0.000 0.945 117 F CB 1.080 39.853 39.000 -0.379 0.000 1.156 117 F HN 0.100 nan 8.300 nan 0.000 0.463 118 V N 1.443 121.216 119.914 -0.236 0.000 2.962 118 V HA 0.580 4.709 4.120 0.015 0.000 0.313 118 V C 0.235 176.249 176.094 -0.134 0.000 1.099 118 V CA -1.337 60.846 62.300 -0.196 0.000 0.971 118 V CB 1.601 33.400 31.823 -0.041 0.000 1.028 118 V HN 0.837 nan 8.190 nan 0.000 0.430 119 I N 0.000 120.494 120.570 -0.126 0.000 2.984 119 I HA 0.000 4.179 4.170 0.015 0.000 0.288 119 I CA 0.000 61.214 61.300 -0.144 0.000 1.566 119 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494