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 3gad_1_C DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 3 C N 0.264 119.576 119.300 0.020 0.000 2.396 3 C HA 0.688 5.149 4.460 0.002 0.000 0.321 3 C C -0.074 174.917 174.990 0.001 0.000 1.233 3 C CA -0.634 58.418 59.018 0.058 0.000 1.440 3 C CB 0.996 28.815 27.740 0.132 0.000 2.110 3 C HN 0.809 nan 8.230 nan 0.000 0.473 4 C N 4.023 123.315 119.300 -0.014 0.000 2.335 4 C HA 0.497 4.958 4.460 0.002 0.000 0.318 4 C C -0.186 174.763 174.990 -0.068 0.000 1.150 4 C CA -0.235 58.741 59.018 -0.070 0.000 1.466 4 C CB -0.819 26.877 27.740 -0.074 0.000 2.024 4 C HN 0.962 nan 8.230 nan 0.000 0.429 5 E N 4.310 124.452 120.200 -0.097 0.000 2.055 5 E HA 0.333 4.684 4.350 0.002 0.000 0.274 5 E C -0.678 175.832 176.600 -0.151 0.000 0.949 5 E CA -0.390 55.965 56.400 -0.075 0.000 0.775 5 E CB 1.350 31.035 29.700 -0.026 0.000 1.097 5 E HN 0.596 nan 8.360 nan 0.000 0.404 6 L N 4.993 126.131 121.223 -0.143 0.000 2.276 6 L HA 0.429 4.771 4.340 0.002 0.000 0.286 6 L C -1.136 175.632 176.870 -0.170 0.000 1.061 6 L CA -0.105 54.605 54.840 -0.216 0.000 0.807 6 L CB 0.522 42.417 42.059 -0.273 0.000 1.177 6 L HN 0.468 nan 8.230 nan 0.000 0.429 7 I N 4.763 125.264 120.570 -0.115 0.000 2.418 7 I HA 0.495 4.667 4.170 0.002 0.000 0.287 7 I C -0.209 175.863 176.117 -0.075 0.000 1.008 7 I CA -0.330 60.952 61.300 -0.029 0.000 1.104 7 I CB 1.910 39.997 38.000 0.144 0.000 1.264 7 I HN 0.634 nan 8.210 nan 0.000 0.438 8 T N 2.809 117.304 114.554 -0.099 0.000 2.932 8 T HA 0.251 4.602 4.350 0.002 0.000 0.318 8 T C -0.038 174.685 174.700 0.038 0.000 1.265 8 T CA -0.719 61.342 62.100 -0.066 0.000 1.036 8 T CB 1.173 69.922 68.868 -0.198 0.000 1.209 8 T HN 0.707 nan 8.240 nan 0.000 0.484 9 N N 3.158 121.911 118.700 0.090 0.000 2.314 9 N HA 0.196 4.938 4.740 0.002 0.000 0.200 9 N C 0.026 175.731 175.510 0.325 0.000 1.135 9 N CA -0.078 53.026 53.050 0.092 0.000 0.835 9 N CB -0.297 38.234 38.487 0.072 0.000 0.989 9 N HN 0.575 nan 8.380 nan 0.000 0.478 10 I N 0.445 121.217 120.570 0.335 0.000 2.315 10 I HA 0.121 4.293 4.170 0.002 0.000 0.291 10 I C 0.154 176.503 176.117 0.386 0.000 1.006 10 I CA -0.756 60.735 61.300 0.319 0.000 1.265 10 I CB 1.280 39.404 38.000 0.206 0.000 1.387 10 I HN 0.022 nan 8.210 nan 0.000 0.475 11 S N 8.222 124.022 115.700 0.166 0.000 2.452 11 S HA 0.647 5.119 4.470 0.002 0.000 0.284 11 S C -0.439 174.111 174.600 -0.083 0.000 1.171 11 S CA -0.594 57.500 58.200 -0.177 0.000 1.064 11 S CB 0.094 63.081 63.200 -0.356 0.000 0.967 11 S HN 0.503 nan 8.310 nan 0.000 0.484 12 I N 2.015 122.500 120.570 -0.141 0.000 2.934 12 I HA 0.708 4.879 4.170 0.002 0.000 0.306 12 I C -2.830 173.154 176.117 -0.222 0.000 1.110 12 I CA -3.000 58.215 61.300 -0.142 0.000 1.019 12 I CB 1.519 39.473 38.000 -0.077 0.000 1.227 12 I HN 0.327 nan 8.210 nan 0.000 0.434 13 P HA 0.135 nan 4.420 nan 0.000 0.267 13 P C -0.218 176.974 177.300 -0.180 0.000 1.200 13 P CA -0.011 63.002 63.100 -0.145 0.000 0.772 13 P CB 0.517 32.163 31.700 -0.091 0.000 0.855 14 D N 1.192 121.498 120.400 -0.156 0.000 2.133 14 D HA -0.204 4.437 4.640 0.002 0.000 0.192 14 D C 1.432 177.662 176.300 -0.118 0.000 1.001 14 D CA 1.625 55.536 54.000 -0.149 0.000 0.844 14 D CB -0.432 40.312 40.800 -0.094 0.000 0.944 14 D HN 0.585 nan 8.370 nan 0.000 0.447 15 D N 0.715 121.067 120.400 -0.081 0.000 2.144 15 D HA -0.182 4.460 4.640 0.002 0.000 0.199 15 D C 1.545 177.819 176.300 -0.044 0.000 0.984 15 D CA 0.998 54.967 54.000 -0.051 0.000 0.834 15 D CB -0.193 40.586 40.800 -0.034 0.000 0.955 15 D HN 0.065 nan 8.370 nan 0.000 0.465 16 K N 0.974 121.339 120.400 -0.059 0.000 2.097 16 K HA 0.086 4.407 4.320 0.002 0.000 0.205 16 K C 2.342 178.915 176.600 -0.045 0.000 1.050 16 K CA 1.123 57.395 56.287 -0.024 0.000 0.938 16 K CB -0.697 31.787 32.500 -0.028 0.000 0.718 16 K HN 0.281 nan 8.250 nan 0.000 0.442 17 A N 1.910 124.615 122.820 -0.192 0.000 1.883 17 A HA -0.204 4.117 4.320 0.002 0.000 0.217 17 A C 2.209 179.750 177.584 -0.073 0.000 1.186 17 A CA 1.369 53.229 52.037 -0.294 0.000 0.624 17 A CB -0.346 18.236 19.000 -0.698 0.000 0.822 17 A HN 0.233 nan 8.150 nan 0.000 0.444 18 Q N 0.123 119.886 119.800 -0.063 0.000 2.061 18 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 18 Q C 1.879 177.879 176.000 -0.001 0.000 0.984 18 Q CA 1.675 57.468 55.803 -0.017 0.000 0.846 18 Q CB -0.614 28.114 28.738 -0.018 0.000 0.902 18 Q HN 0.691 nan 8.270 nan 0.000 0.421 19 N N 0.823 119.530 118.700 0.012 0.000 2.104 19 N HA -0.136 4.605 4.740 0.002 0.000 0.190 19 N C 1.687 177.185 175.510 -0.021 0.000 1.024 19 N CA 1.538 54.611 53.050 0.038 0.000 0.853 19 N CB -0.439 38.111 38.487 0.105 0.000 1.008 19 N HN 0.271 nan 8.380 nan 0.000 0.424 20 A N 1.356 124.141 122.820 -0.058 0.000 1.877 20 A HA -0.051 4.270 4.320 0.002 0.000 0.216 20 A C 2.405 179.897 177.584 -0.154 0.000 1.186 20 A CA 0.951 52.821 52.037 -0.277 0.000 0.620 20 A CB -0.812 18.126 19.000 -0.103 0.000 0.822 20 A HN 0.216 nan 8.150 nan 0.000 0.443 21 L N -0.669 120.537 121.223 -0.029 0.000 2.042 21 L HA -0.189 4.153 4.340 0.002 0.000 0.210 21 L C 2.913 179.765 176.870 -0.030 0.000 1.076 21 L CA 1.570 56.405 54.840 -0.009 0.000 0.749 21 L CB -0.557 41.525 42.059 0.038 0.000 0.893 21 L HN 0.504 nan 8.230 nan 0.000 0.432 22 S N -0.542 115.142 115.700 -0.027 0.000 2.370 22 S HA -0.192 4.280 4.470 0.002 0.000 0.226 22 S C 1.939 176.519 174.600 -0.033 0.000 1.033 22 S CA 1.301 59.490 58.200 -0.019 0.000 1.011 22 S CB -0.104 63.094 63.200 -0.004 0.000 0.852 22 S HN 0.366 nan 8.310 nan 0.000 0.457 23 E N 1.026 121.185 120.200 -0.068 0.000 2.051 23 E HA -0.086 4.266 4.350 0.002 0.000 0.192 23 E C 2.082 178.641 176.600 -0.067 0.000 0.991 23 E CA 1.151 57.506 56.400 -0.075 0.000 0.799 23 E CB -0.536 29.073 29.700 -0.153 0.000 0.748 23 E HN 0.611 nan 8.360 nan 0.000 0.449 24 I N 1.113 121.632 120.570 -0.085 0.000 2.226 24 I HA -0.267 3.904 4.170 0.002 0.000 0.245 24 I C 2.267 178.359 176.117 -0.042 0.000 1.100 24 I CA 1.185 62.446 61.300 -0.066 0.000 1.374 24 I CB -0.286 37.668 38.000 -0.078 0.000 1.057 24 I HN 0.093 nan 8.210 nan 0.000 0.413 25 E N 0.740 120.921 120.200 -0.032 0.000 2.085 25 E HA -0.253 4.098 4.350 0.002 0.000 0.194 25 E C 1.709 178.299 176.600 -0.016 0.000 0.994 25 E CA 1.529 57.918 56.400 -0.018 0.000 0.801 25 E CB -0.089 29.607 29.700 -0.007 0.000 0.743 25 E HN 0.458 nan 8.360 nan 0.000 0.453 26 D N 0.144 120.534 120.400 -0.017 0.000 2.117 26 D HA -0.101 4.541 4.640 0.002 0.000 0.198 26 D C 1.858 178.149 176.300 -0.015 0.000 0.982 26 D CA 1.236 55.228 54.000 -0.013 0.000 0.828 26 D CB -0.266 40.528 40.800 -0.009 0.000 0.967 26 D HN 0.175 nan 8.370 nan 0.000 0.464 27 A N 0.679 123.489 122.820 -0.017 0.000 1.902 27 A HA -0.129 4.192 4.320 0.002 0.000 0.217 27 A C 2.362 179.938 177.584 -0.013 0.000 1.181 27 A CA 0.876 52.905 52.037 -0.014 0.000 0.623 27 A CB -0.718 18.274 19.000 -0.013 0.000 0.818 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 I N -0.743 119.818 120.570 -0.015 0.000 2.163 28 I HA -0.240 3.932 4.170 0.002 0.000 0.243 28 I C 2.848 178.948 176.117 -0.028 0.000 1.085 28 I CA 1.592 62.884 61.300 -0.015 0.000 1.347 28 I CB -0.307 37.683 38.000 -0.018 0.000 1.044 28 I HN 0.407 nan 8.210 nan 0.000 0.408 29 S N 0.786 116.468 115.700 -0.029 0.000 2.368 29 S HA -0.245 4.226 4.470 0.002 0.000 0.225 29 S C 2.005 176.581 174.600 -0.041 0.000 1.030 29 S CA 1.957 60.135 58.200 -0.038 0.000 0.999 29 S CB -0.514 62.670 63.200 -0.027 0.000 0.844 29 S HN 0.483 nan 8.310 nan 0.000 0.459 30 N N 0.457 119.138 118.700 -0.031 0.000 2.084 30 N HA -0.107 4.634 4.740 0.002 0.000 0.190 30 N C 1.761 177.249 175.510 -0.036 0.000 1.030 30 N CA 1.955 54.987 53.050 -0.030 0.000 0.849 30 N CB -0.252 38.222 38.487 -0.021 0.000 1.012 30 N HN 0.359 nan 8.380 nan 0.000 0.423 31 V N 1.610 121.504 119.914 -0.034 0.000 2.323 31 V HA -0.111 4.010 4.120 0.002 0.000 0.244 31 V C 2.361 178.424 176.094 -0.053 0.000 1.041 31 V CA 1.086 63.362 62.300 -0.039 0.000 1.025 31 V CB -0.326 31.479 31.823 -0.029 0.000 0.656 31 V HN 0.291 nan 8.190 nan 0.000 0.451 32 L N 0.114 121.304 121.223 -0.056 0.000 2.446 32 L HA 0.290 4.632 4.340 0.002 0.000 0.219 32 L C 1.887 178.699 176.870 -0.098 0.000 1.116 32 L CA 0.910 55.704 54.840 -0.076 0.000 0.844 32 L CB -0.567 41.448 42.059 -0.074 0.000 0.970 32 L HN 0.576 nan 8.230 nan 0.000 0.457 33 G N 0.840 109.586 108.800 -0.090 0.000 2.162 33 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 33 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 33 G C 0.257 175.070 174.900 -0.144 0.000 0.976 33 G CA 0.143 45.180 45.100 -0.104 0.000 0.655 33 G HN 0.349 nan 8.290 nan 0.000 0.533 34 K N 1.315 121.623 120.400 -0.153 0.000 2.276 34 K HA 0.439 4.760 4.320 0.002 0.000 0.283 34 K C -2.247 174.271 176.600 -0.135 0.000 1.044 34 K CA -1.749 54.410 56.287 -0.214 0.000 0.944 34 K CB 1.008 33.382 32.500 -0.211 0.000 1.012 34 K HN 0.064 nan 8.250 nan 0.000 0.472 35 P HA -0.064 nan 4.420 nan 0.000 0.269 35 P C 0.747 178.087 177.300 0.066 0.000 1.209 35 P CA -0.236 62.863 63.100 -0.002 0.000 0.776 35 P CB 0.647 32.395 31.700 0.079 0.000 0.876 36 V N 2.425 122.366 119.914 0.045 0.000 2.453 36 V HA -0.323 3.798 4.120 0.002 0.000 0.252 36 V C 2.333 178.466 176.094 0.065 0.000 1.068 36 V CA 2.600 64.926 62.300 0.044 0.000 1.070 36 V CB -1.683 30.156 31.823 0.026 0.000 0.664 36 V HN 0.702 nan 8.190 nan 0.000 0.461 37 A N -1.540 121.331 122.820 0.086 0.000 2.084 37 A HA -0.232 4.089 4.320 0.002 0.000 0.221 37 A C 1.916 179.459 177.584 -0.070 0.000 1.161 37 A CA 1.830 53.881 52.037 0.023 0.000 0.653 37 A CB -0.639 18.372 19.000 0.019 0.000 0.802 37 A HN 0.672 nan 8.150 nan 0.000 0.457 38 Y N -1.179 119.063 120.300 -0.097 0.000 2.458 38 Y HA 0.385 4.936 4.550 0.002 0.000 0.256 38 Y C 0.283 176.141 175.900 -0.070 0.000 1.159 38 Y CA -0.450 57.574 58.100 -0.126 0.000 1.261 38 Y CB 0.369 38.714 38.460 -0.192 0.000 1.119 38 Y HN 0.098 nan 8.280 nan 0.000 0.524 39 I N 1.737 122.361 120.570 0.090 0.000 2.315 39 I HA 0.148 4.320 4.170 0.002 0.000 0.291 39 I C -0.076 176.076 176.117 0.057 0.000 1.006 39 I CA -0.448 60.886 61.300 0.056 0.000 1.265 39 I CB 1.006 39.024 38.000 0.031 0.000 1.387 39 I HN 0.041 nan 8.210 nan 0.000 0.475 40 M N 6.974 126.616 119.600 0.070 0.000 2.318 40 M HA 0.522 5.004 4.480 0.002 0.000 0.347 40 M C -0.582 175.746 176.300 0.047 0.000 1.175 40 M CA 0.084 55.428 55.300 0.074 0.000 1.075 40 M CB 1.536 34.203 32.600 0.112 0.000 1.614 40 M HN 0.709 nan 8.290 nan 0.000 0.456 41 S N 3.736 119.461 115.700 0.042 0.000 2.588 41 S HA 0.788 5.259 4.470 0.002 0.000 0.275 41 S C -1.363 173.263 174.600 0.043 0.000 1.130 41 S CA -0.876 57.340 58.200 0.027 0.000 0.855 41 S CB 2.193 65.401 63.200 0.014 0.000 1.116 41 S HN 0.836 nan 8.310 nan 0.000 0.472 42 N N -0.400 118.324 118.700 0.041 0.000 2.504 42 N HA 0.366 5.108 4.740 0.002 0.000 0.268 42 N C -2.460 173.108 175.510 0.097 0.000 1.184 42 N CA -0.480 52.616 53.050 0.076 0.000 0.875 42 N CB 1.699 40.226 38.487 0.066 0.000 1.630 42 N HN 0.800 nan 8.380 nan 0.000 0.486 43 Y N 1.651 121.962 120.300 0.019 0.000 2.478 43 Y HA 0.336 4.887 4.550 0.002 0.000 0.329 43 Y C -0.869 175.070 175.900 0.065 0.000 0.967 43 Y CA -0.703 57.416 58.100 0.032 0.000 1.255 43 Y CB 0.754 39.230 38.460 0.027 0.000 1.103 43 Y HN 0.430 nan 8.280 nan 0.000 0.497 44 D N 5.516 125.989 120.400 0.121 0.000 2.467 44 D HA 0.034 4.675 4.640 0.002 0.000 0.220 44 D C -1.190 175.213 176.300 0.172 0.000 1.103 44 D CA -0.250 53.841 54.000 0.152 0.000 0.886 44 D CB 0.065 40.910 40.800 0.074 0.000 1.025 44 D HN 0.519 nan 8.370 nan 0.000 0.514 45 Y N 3.750 124.164 120.300 0.191 0.000 2.537 45 Y HA 0.213 4.764 4.550 0.002 0.000 0.339 45 Y C -0.542 175.420 175.900 0.103 0.000 1.066 45 Y CA 0.149 58.355 58.100 0.177 0.000 1.357 45 Y CB 0.431 39.023 38.460 0.220 0.000 1.175 45 Y HN 0.212 nan 8.280 nan 0.000 0.525 46 Q N 7.194 126.734 119.800 -0.433 0.000 2.454 46 Q HA 0.109 4.450 4.340 0.002 0.000 0.255 46 Q C 0.712 176.402 176.000 -0.517 0.000 1.034 46 Q CA -0.427 55.150 55.803 -0.378 0.000 0.736 46 Q CB 1.453 30.112 28.738 -0.131 0.000 1.210 46 Q HN 0.924 nan 8.270 nan 0.000 0.500 47 K N 0.207 120.192 120.400 -0.691 0.000 2.209 47 K HA -0.035 4.287 4.320 0.002 0.000 0.204 47 K C 0.548 177.051 176.600 -0.161 0.000 1.048 47 K CA 1.077 57.085 56.287 -0.466 0.000 0.940 47 K CB 0.373 32.726 32.500 -0.245 0.000 0.729 47 K HN 0.099 nan 8.250 nan 0.000 0.451 48 N N 1.015 119.636 118.700 -0.131 0.000 2.235 48 N HA 0.061 4.802 4.740 0.002 0.000 0.209 48 N C -0.395 175.083 175.510 -0.053 0.000 1.122 48 N CA -0.244 52.767 53.050 -0.066 0.000 0.845 48 N CB 0.231 38.688 38.487 -0.051 0.000 1.004 48 N HN 0.154 nan 8.380 nan 0.000 0.499 49 L N 1.625 122.816 121.223 -0.053 0.000 2.499 49 L HA 0.098 4.439 4.340 0.002 0.000 0.273 49 L C 0.051 176.911 176.870 -0.017 0.000 1.195 49 L CA 0.460 55.292 54.840 -0.013 0.000 0.882 49 L CB 0.271 42.359 42.059 0.050 0.000 1.133 49 L HN -0.024 nan 8.230 nan 0.000 0.483 50 R N 4.901 125.356 120.500 -0.074 0.000 2.750 50 R HA 0.622 4.963 4.340 0.002 0.000 0.281 50 R C -1.571 174.574 176.300 -0.258 0.000 0.972 50 R CA -0.620 55.406 56.100 -0.124 0.000 0.912 50 R CB 2.069 32.307 30.300 -0.103 0.000 1.187 50 R HN 0.647 nan 8.270 nan 0.000 0.464 51 F N 0.668 120.309 119.950 -0.516 0.000 2.591 51 F HA 0.168 4.697 4.527 0.003 0.000 0.309 51 F C -0.052 175.535 175.800 -0.354 0.000 1.098 51 F CA -0.199 57.400 58.000 -0.667 0.000 0.937 51 F CB 1.979 40.180 39.000 -1.331 0.000 1.250 51 F HN 0.773 nan 8.300 nan 0.000 0.447 52 S N 2.429 117.484 115.700 -1.076 0.000 3.533 52 S HA -0.130 4.342 4.470 0.002 0.000 0.347 52 S C 0.783 175.152 174.600 -0.384 0.000 1.101 52 S CA 1.384 59.096 58.200 -0.813 0.000 1.009 52 S CB -2.394 60.256 63.200 -0.918 0.000 0.916 52 S HN 2.746 nan 8.310 nan 0.000 0.496 53 G N -1.412 107.217 108.800 -0.284 0.000 2.157 53 G HA2 0.043 4.004 3.960 0.002 0.000 0.239 53 G HA3 0.043 4.004 3.960 0.002 0.000 0.239 53 G C 0.233 175.059 174.900 -0.124 0.000 0.982 53 G CA 0.736 45.733 45.100 -0.170 0.000 0.650 53 G HN 2.523 nan 8.290 nan 0.000 0.527 54 S N -1.619 114.005 115.700 -0.127 0.000 2.651 54 S HA 0.598 5.069 4.470 0.002 0.000 0.279 54 S C 0.180 174.750 174.600 -0.050 0.000 1.148 54 S CA 0.120 58.277 58.200 -0.072 0.000 0.837 54 S CB 1.599 64.768 63.200 -0.051 0.000 1.138 54 S HN 0.320 nan 8.310 nan 0.000 0.478 55 N N 0.283 118.973 118.700 -0.018 0.000 2.314 55 N HA 0.033 4.775 4.740 0.002 0.000 0.200 55 N C -0.433 175.105 175.510 0.046 0.000 1.135 55 N CA -0.174 52.881 53.050 0.009 0.000 0.835 55 N CB 0.058 38.550 38.487 0.007 0.000 0.989 55 N HN 0.547 nan 8.380 nan 0.000 0.478 56 E N 0.516 120.745 120.200 0.048 0.000 2.418 56 E HA -0.002 4.349 4.350 0.002 0.000 0.261 56 E C 0.449 177.127 176.600 0.130 0.000 1.070 56 E CA -0.022 56.424 56.400 0.078 0.000 0.931 56 E CB 0.464 30.205 29.700 0.067 0.000 0.954 56 E HN 0.271 nan 8.360 nan 0.000 0.439 57 G N 1.622 110.499 108.800 0.128 0.000 2.115 57 G HA2 0.012 3.973 3.960 0.002 0.000 0.244 57 G HA3 0.012 3.973 3.960 0.002 0.000 0.244 57 G C -0.700 174.324 174.900 0.206 0.000 1.105 57 G CA 0.560 45.747 45.100 0.147 0.000 0.893 57 G HN 0.443 nan 8.290 nan 0.000 0.443 58 Y N 1.398 121.714 120.300 0.027 0.000 2.521 58 Y HA 0.487 5.039 4.550 0.003 0.000 0.332 58 Y C -0.850 175.025 175.900 -0.043 0.000 1.121 58 Y CA -1.414 56.674 58.100 -0.020 0.000 1.037 58 Y CB 1.198 39.655 38.460 -0.006 0.000 1.330 58 Y HN 0.661 nan 8.280 nan 0.000 0.452 59 C N 5.733 124.493 119.300 -0.899 0.000 2.441 59 C HA 0.649 5.110 4.460 0.002 0.000 0.318 59 C C -1.175 173.256 174.990 -0.931 0.000 1.222 59 C CA -0.851 57.746 59.018 -0.702 0.000 1.474 59 C CB 0.438 27.939 27.740 -0.399 0.000 2.125 59 C HN 0.701 nan 8.230 nan 0.000 0.479 60 F N 3.092 122.669 119.950 -0.622 0.000 2.482 60 F HA 0.779 5.308 4.527 0.002 0.000 0.331 60 F C -0.765 174.902 175.800 -0.222 0.000 1.115 60 F CA -0.643 57.162 58.000 -0.324 0.000 0.955 60 F CB 1.096 40.066 39.000 -0.049 0.000 1.136 60 F HN 0.367 nan 8.300 nan 0.000 0.452 61 V N 6.898 126.236 119.914 -0.960 0.000 2.495 61 V HA 0.511 4.632 4.120 0.002 0.000 0.298 61 V C -0.550 174.865 176.094 -1.133 0.000 1.031 61 V CA -0.875 60.929 62.300 -0.827 0.000 0.871 61 V CB 1.703 33.211 31.823 -0.524 0.000 0.988 61 V HN 0.770 nan 8.190 nan 0.000 0.432 62 R N 4.160 124.187 120.500 -0.789 0.000 2.310 62 R HA 0.637 4.978 4.340 0.002 0.000 0.324 62 R C -1.639 174.462 176.300 -0.331 0.000 0.955 62 R CA -0.696 55.088 56.100 -0.527 0.000 0.830 62 R CB 1.305 31.474 30.300 -0.219 0.000 1.154 62 R HN 0.579 nan 8.270 nan 0.000 0.458 63 L N 4.076 125.082 121.223 -0.362 0.000 2.298 63 L HA 0.458 4.799 4.340 0.002 0.000 0.284 63 L C -1.172 175.645 176.870 -0.089 0.000 1.013 63 L CA 0.120 54.822 54.840 -0.229 0.000 0.824 63 L CB 2.046 43.925 42.059 -0.301 0.000 1.221 63 L HN 0.590 nan 8.230 nan 0.000 0.418 64 T N 3.260 117.797 114.554 -0.029 0.000 2.797 64 T HA 0.661 5.013 4.350 0.002 0.000 0.279 64 T C -0.654 174.037 174.700 -0.015 0.000 0.991 64 T CA -0.500 61.611 62.100 0.018 0.000 0.979 64 T CB 1.365 70.278 68.868 0.074 0.000 0.943 64 T HN 0.605 nan 8.240 nan 0.000 0.444 65 S N 1.956 117.640 115.700 -0.026 0.000 2.546 65 S HA 0.584 5.055 4.470 0.002 0.000 0.274 65 S C -0.888 173.644 174.600 -0.112 0.000 1.121 65 S CA -0.804 57.341 58.200 -0.093 0.000 0.887 65 S CB 0.765 63.931 63.200 -0.057 0.000 1.094 65 S HN 0.614 nan 8.310 nan 0.000 0.474 66 I N 4.322 124.776 120.570 -0.194 0.000 2.260 66 I HA 0.473 4.645 4.170 0.002 0.000 0.297 66 I C 1.022 177.057 176.117 -0.136 0.000 1.143 66 I CA 0.562 61.765 61.300 -0.161 0.000 1.271 66 I CB -0.371 37.492 38.000 -0.229 0.000 1.461 66 I HN 0.987 nan 8.210 nan 0.000 0.530 67 G N 3.714 112.464 108.800 -0.084 0.000 2.796 67 G HA2 0.123 4.084 3.960 0.002 0.000 0.571 67 G HA3 0.123 4.084 3.960 0.002 0.000 0.571 67 G C 0.551 175.403 174.900 -0.079 0.000 1.370 67 G CA -0.327 44.727 45.100 -0.077 0.000 0.856 67 G HN 1.307 nan 8.290 nan 0.000 0.538 68 G N -1.783 106.971 108.800 -0.077 0.000 2.162 68 G HA2 -0.083 3.879 3.960 0.002 0.000 0.260 68 G HA3 -0.083 3.879 3.960 0.002 0.000 0.260 68 G C 0.428 175.283 174.900 -0.074 0.000 0.976 68 G CA 0.810 45.863 45.100 -0.079 0.000 0.655 68 G HN 1.650 nan 8.290 nan 0.000 0.533 69 I N 2.119 122.653 120.570 -0.060 0.000 2.291 69 I HA 0.415 4.586 4.170 0.002 0.000 0.292 69 I C 0.323 176.382 176.117 -0.096 0.000 1.064 69 I CA -0.565 60.695 61.300 -0.066 0.000 1.269 69 I CB -0.256 37.744 38.000 0.000 0.000 1.418 69 I HN 0.551 nan 8.210 nan 0.000 0.485 70 N N 4.173 122.779 118.700 -0.156 0.000 3.116 70 N HA 0.318 5.059 4.740 0.002 0.000 0.244 70 N C 0.383 175.780 175.510 -0.189 0.000 1.485 70 N CA -1.003 51.964 53.050 -0.139 0.000 0.884 70 N CB 1.182 39.608 38.487 -0.102 0.000 1.415 70 N HN 0.228 nan 8.380 nan 0.000 0.524 71 R N -0.148 120.266 120.500 -0.143 0.000 2.083 71 R HA -0.123 4.218 4.340 0.002 0.000 0.237 71 R C 1.603 177.808 176.300 -0.158 0.000 1.137 71 R CA 2.317 58.328 56.100 -0.147 0.000 0.951 71 R CB -0.601 29.642 30.300 -0.095 0.000 0.851 71 R HN 0.631 nan 8.270 nan 0.000 0.434 72 S N 0.100 115.724 115.700 -0.126 0.000 2.356 72 S HA -0.108 4.364 4.470 0.002 0.000 0.223 72 S C 1.605 176.123 174.600 -0.135 0.000 1.032 72 S CA 1.517 59.651 58.200 -0.110 0.000 1.005 72 S CB -0.293 62.858 63.200 -0.082 0.000 0.867 72 S HN 0.455 nan 8.310 nan 0.000 0.449 73 N N 2.209 120.814 118.700 -0.158 0.000 2.142 73 N HA -0.018 4.723 4.740 0.002 0.000 0.186 73 N C 1.488 176.830 175.510 -0.281 0.000 1.023 73 N CA 1.303 54.250 53.050 -0.171 0.000 0.852 73 N CB -0.969 37.428 38.487 -0.149 0.000 0.998 73 N HN 0.420 nan 8.380 nan 0.000 0.424 74 N N 0.243 118.646 118.700 -0.496 0.000 2.104 74 N HA -0.110 4.631 4.740 0.002 0.000 0.190 74 N C 1.764 176.969 175.510 -0.509 0.000 1.024 74 N CA 0.902 53.341 53.050 -1.018 0.000 0.853 74 N CB -0.744 37.049 38.487 -1.155 0.000 1.008 74 N HN 0.142 nan 8.380 nan 0.000 0.424 75 S N -0.193 115.342 115.700 -0.276 0.000 2.356 75 S HA -0.112 4.359 4.470 0.002 0.000 0.223 75 S C 2.134 176.694 174.600 -0.066 0.000 1.032 75 S CA 1.644 59.770 58.200 -0.124 0.000 1.005 75 S CB -0.554 62.590 63.200 -0.094 0.000 0.867 75 S HN 0.352 nan 8.310 nan 0.000 0.449 76 S N 0.503 116.156 115.700 -0.078 0.000 2.356 76 S HA 0.008 4.479 4.470 0.002 0.000 0.223 76 S C 1.867 176.467 174.600 -0.001 0.000 1.032 76 S CA 1.434 59.611 58.200 -0.038 0.000 1.005 76 S CB -0.555 62.617 63.200 -0.047 0.000 0.867 76 S HN 0.571 nan 8.310 nan 0.000 0.449 77 L N 0.941 122.174 121.223 0.016 0.000 2.141 77 L HA -0.014 4.327 4.340 0.002 0.000 0.209 77 L C 2.883 179.850 176.870 0.162 0.000 1.094 77 L CA 0.994 55.898 54.840 0.108 0.000 0.763 77 L CB -0.635 41.554 42.059 0.217 0.000 0.908 77 L HN 0.412 nan 8.230 nan 0.000 0.437 78 A N 0.150 123.098 122.820 0.214 0.000 1.908 78 A HA -0.325 3.997 4.320 0.002 0.000 0.218 78 A C 1.952 179.582 177.584 0.077 0.000 1.181 78 A CA 2.352 54.499 52.037 0.184 0.000 0.627 78 A CB -0.699 18.407 19.000 0.176 0.000 0.818 78 A HN 0.486 nan 8.150 nan 0.000 0.445 79 D N -0.924 119.507 120.400 0.050 0.000 2.097 79 D HA -0.130 4.511 4.640 0.002 0.000 0.197 79 D C 1.981 178.295 176.300 0.023 0.000 0.984 79 D CA 1.660 55.678 54.000 0.030 0.000 0.826 79 D CB -0.072 40.739 40.800 0.017 0.000 0.973 79 D HN 0.456 nan 8.370 nan 0.000 0.460 80 K N -0.154 120.259 120.400 0.022 0.000 2.026 80 K HA -0.056 4.265 4.320 0.002 0.000 0.208 80 K C 2.304 178.907 176.600 0.005 0.000 1.048 80 K CA 1.082 57.377 56.287 0.013 0.000 0.929 80 K CB -0.110 32.396 32.500 0.010 0.000 0.713 80 K HN 0.274 nan 8.250 nan 0.000 0.439 81 I N 0.918 121.489 120.570 0.001 0.000 2.252 81 I HA -0.248 3.924 4.170 0.002 0.000 0.245 81 I C 2.112 178.208 176.117 -0.036 0.000 1.102 81 I CA 1.213 62.494 61.300 -0.032 0.000 1.385 81 I CB -0.458 37.507 38.000 -0.058 0.000 1.064 81 I HN 0.189 nan 8.210 nan 0.000 0.414 82 T N 0.527 115.070 114.554 -0.018 0.000 2.746 82 T HA -0.187 4.165 4.350 0.002 0.000 0.267 82 T C 1.925 176.626 174.700 0.002 0.000 1.039 82 T CA 1.287 63.377 62.100 -0.017 0.000 1.142 82 T CB -0.143 68.725 68.868 0.001 0.000 0.866 82 T HN 0.276 nan 8.240 nan 0.000 0.444 83 K N 0.493 120.902 120.400 0.015 0.000 2.057 83 K HA 0.032 4.353 4.320 0.002 0.000 0.207 83 K C 2.196 178.829 176.600 0.055 0.000 1.049 83 K CA 1.125 57.431 56.287 0.032 0.000 0.931 83 K CB -0.304 32.214 32.500 0.031 0.000 0.714 83 K HN 0.309 nan 8.250 nan 0.000 0.440 84 I N 1.065 121.660 120.570 0.041 0.000 2.208 84 I HA -0.315 3.856 4.170 0.002 0.000 0.245 84 I C 2.104 178.271 176.117 0.083 0.000 1.097 84 I CA 1.258 62.594 61.300 0.060 0.000 1.363 84 I CB -0.244 37.721 38.000 -0.058 0.000 1.051 84 I HN 0.132 nan 8.210 nan 0.000 0.413 85 L N 0.246 121.480 121.223 0.018 0.000 2.027 85 L HA -0.199 4.142 4.340 0.002 0.000 0.206 85 L C 2.853 179.759 176.870 0.060 0.000 1.074 85 L CA 1.737 56.589 54.840 0.019 0.000 0.745 85 L CB -0.743 41.286 42.059 -0.050 0.000 0.898 85 L HN 0.371 nan 8.230 nan 0.000 0.433 86 S N -0.300 115.429 115.700 0.047 0.000 2.382 86 S HA -0.167 4.305 4.470 0.002 0.000 0.228 86 S C 1.782 176.423 174.600 0.067 0.000 1.027 86 S CA 1.364 59.594 58.200 0.049 0.000 0.991 86 S CB -0.510 62.711 63.200 0.036 0.000 0.823 86 S HN 0.391 nan 8.310 nan 0.000 0.469 87 N N 1.409 120.167 118.700 0.097 0.000 2.142 87 N HA -0.030 4.711 4.740 0.002 0.000 0.186 87 N C 1.728 177.259 175.510 0.034 0.000 1.023 87 N CA 1.660 54.753 53.050 0.072 0.000 0.852 87 N CB -0.578 37.974 38.487 0.109 0.000 0.998 87 N HN 0.667 nan 8.380 nan 0.000 0.424 88 H N -1.169 117.916 119.070 0.025 0.000 2.486 88 H HA 0.178 4.735 4.556 0.002 0.000 0.287 88 H C 0.966 176.324 175.328 0.051 0.000 1.010 88 H CA 0.505 56.575 56.048 0.035 0.000 1.324 88 H CB 0.641 30.430 29.762 0.045 0.000 1.446 88 H HN 0.056 nan 8.280 nan 0.000 0.537 89 L N -0.991 120.339 121.223 0.178 0.000 2.609 89 L HA 0.235 4.576 4.340 0.002 0.000 0.230 89 L C 1.727 178.652 176.870 0.091 0.000 1.087 89 L CA 0.980 55.904 54.840 0.140 0.000 0.874 89 L CB 0.403 42.546 42.059 0.139 0.000 1.114 89 L HN 0.412 nan 8.230 nan 0.000 0.488 90 G N -0.240 108.603 108.800 0.071 0.000 2.179 90 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 90 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 90 G C 0.474 175.404 174.900 0.051 0.000 0.977 90 G CA 0.321 45.452 45.100 0.052 0.000 0.641 90 G HN 0.184 nan 8.290 nan 0.000 0.533 91 V N 0.871 120.814 119.914 0.048 0.000 2.843 91 V HA 0.410 4.531 4.120 0.002 0.000 0.305 91 V C 0.963 177.078 176.094 0.034 0.000 1.065 91 V CA 0.093 62.415 62.300 0.037 0.000 1.116 91 V CB 0.647 32.470 31.823 -0.000 0.000 0.968 91 V HN 0.344 nan 8.190 nan 0.000 0.487 92 K N 7.318 127.746 120.400 0.047 0.000 2.298 92 K HA 0.244 4.565 4.320 0.002 0.000 0.280 92 K C -1.791 174.834 176.600 0.041 0.000 1.032 92 K CA -1.245 55.072 56.287 0.050 0.000 0.958 92 K CB 0.642 33.183 32.500 0.067 0.000 0.978 92 K HN 0.465 nan 8.250 nan 0.000 0.472 93 P HA -0.244 nan 4.420 nan 0.000 0.216 93 P C 0.732 178.063 177.300 0.052 0.000 1.150 93 P CA 1.403 64.523 63.100 0.034 0.000 0.843 93 P CB 0.071 31.795 31.700 0.040 0.000 0.787 94 R N -0.346 120.203 120.500 0.081 0.000 2.339 94 R HA 0.026 4.367 4.340 0.002 0.000 0.199 94 R C 1.082 177.481 176.300 0.165 0.000 1.018 94 R CA 0.809 56.985 56.100 0.128 0.000 1.036 94 R CB -0.424 29.955 30.300 0.132 0.000 0.899 94 R HN 0.128 nan 8.270 nan 0.000 0.473 95 R N 0.950 121.514 120.500 0.106 0.000 2.748 95 R HA 0.277 4.619 4.340 0.002 0.000 0.395 95 R C -1.205 174.998 176.300 -0.163 0.000 1.128 95 R CA -0.245 55.924 56.100 0.117 0.000 1.042 95 R CB 1.750 32.210 30.300 0.267 0.000 1.392 95 R HN -0.034 nan 8.270 nan 0.000 0.582 96 V N 1.704 121.510 119.914 -0.180 0.000 2.407 96 V HA 0.332 4.454 4.120 0.002 0.000 0.291 96 V C -0.864 175.187 176.094 -0.071 0.000 1.018 96 V CA -0.879 61.269 62.300 -0.253 0.000 0.842 96 V CB 1.520 33.260 31.823 -0.138 0.000 0.996 96 V HN 0.140 nan 8.190 nan 0.000 0.426 97 Y N 4.747 124.870 120.300 -0.295 0.000 2.387 97 Y HA 0.701 5.252 4.550 0.002 0.000 0.336 97 Y C 0.099 175.882 175.900 -0.196 0.000 1.067 97 Y CA -1.793 56.248 58.100 -0.099 0.000 1.114 97 Y CB 1.914 40.459 38.460 0.141 0.000 1.208 97 Y HN 0.460 nan 8.280 nan 0.000 0.458 98 I N 2.717 123.236 120.570 -0.086 0.000 2.499 98 I HA 0.302 4.473 4.170 0.002 0.000 0.288 98 I C -0.591 175.288 176.117 -0.397 0.000 1.048 98 I CA -0.831 60.234 61.300 -0.392 0.000 1.062 98 I CB 2.421 40.174 38.000 -0.412 0.000 1.238 98 I HN 0.473 nan 8.210 nan 0.000 0.426 99 E N 5.743 125.621 120.200 -0.536 0.000 2.183 99 E HA 0.537 4.889 4.350 0.002 0.000 0.271 99 E C -1.720 174.584 176.600 -0.494 0.000 0.919 99 E CA -0.597 55.627 56.400 -0.293 0.000 0.781 99 E CB 1.432 31.119 29.700 -0.022 0.000 1.140 99 E HN 0.356 nan 8.360 nan 0.000 0.402 100 F N 2.997 122.913 119.950 -0.056 0.000 2.436 100 F HA 0.493 5.022 4.527 0.002 0.000 0.340 100 F C 0.386 176.173 175.800 -0.022 0.000 1.113 100 F CA -0.725 57.245 58.000 -0.050 0.000 1.022 100 F CB 1.526 40.495 39.000 -0.051 0.000 1.128 100 F HN 0.226 nan 8.300 nan 0.000 0.466 101 R N 1.615 122.191 120.500 0.125 0.000 2.561 101 R HA 0.287 4.629 4.340 0.002 0.000 0.297 101 R C -1.480 174.868 176.300 0.079 0.000 0.969 101 R CA -1.006 55.147 56.100 0.090 0.000 0.879 101 R CB 2.221 32.561 30.300 0.067 0.000 1.178 101 R HN 0.503 nan 8.270 nan 0.000 0.445 102 D N 1.077 121.517 120.400 0.066 0.000 2.253 102 D HA 0.348 4.989 4.640 0.002 0.000 0.249 102 D C -1.093 175.240 176.300 0.056 0.000 1.049 102 D CA -0.288 53.737 54.000 0.043 0.000 0.929 102 D CB 1.699 42.516 40.800 0.030 0.000 1.176 102 D HN 0.387 nan 8.370 nan 0.000 0.437 103 C N 2.099 121.428 119.300 0.048 0.000 2.783 103 C HA 0.603 5.064 4.460 0.002 0.000 0.312 103 C C -0.054 174.983 174.990 0.078 0.000 1.182 103 C CA -0.524 58.550 59.018 0.094 0.000 1.432 103 C CB 0.546 28.384 27.740 0.164 0.000 1.933 103 C HN 0.671 nan 8.230 nan 0.000 0.473 104 S N 3.873 119.634 115.700 0.102 0.000 2.592 104 S HA 0.497 4.968 4.470 0.002 0.000 0.271 104 S C 1.052 175.743 174.600 0.151 0.000 1.326 104 S CA 0.265 58.522 58.200 0.095 0.000 1.024 104 S CB 1.516 64.766 63.200 0.084 0.000 0.921 104 S HN 1.548 nan 8.310 nan 0.000 0.527 105 A N 1.454 124.355 122.820 0.134 0.000 1.933 105 A HA -0.124 4.197 4.320 0.002 0.000 0.218 105 A C 2.213 179.959 177.584 0.270 0.000 1.175 105 A CA 1.656 53.825 52.037 0.220 0.000 0.628 105 A CB -1.082 18.012 19.000 0.157 0.000 0.814 105 A HN 0.971 nan 8.150 nan 0.000 0.444 106 Q N -0.411 119.495 119.800 0.178 0.000 2.364 106 Q HA -0.117 4.224 4.340 0.002 0.000 0.207 106 Q C 0.339 176.423 176.000 0.140 0.000 0.970 106 Q CA 1.164 57.052 55.803 0.142 0.000 0.888 106 Q CB -0.023 28.772 28.738 0.096 0.000 0.951 106 Q HN 0.588 nan 8.270 nan 0.000 0.469 107 N N -0.486 118.321 118.700 0.178 0.000 2.279 107 N HA 0.135 4.877 4.740 0.002 0.000 0.226 107 N C -1.501 174.147 175.510 0.230 0.000 1.126 107 N CA 0.177 53.323 53.050 0.160 0.000 0.846 107 N CB 0.505 39.077 38.487 0.142 0.000 1.050 107 N HN 0.090 nan 8.380 nan 0.000 0.502 108 F N 0.502 120.523 119.950 0.119 0.000 2.574 108 F HA 0.621 5.149 4.527 0.002 0.000 0.313 108 F C -1.147 174.670 175.800 0.029 0.000 1.130 108 F CA -0.960 57.125 58.000 0.141 0.000 0.936 108 F CB 1.508 40.684 39.000 0.292 0.000 1.219 108 F HN -0.133 nan 8.300 nan 0.000 0.445 109 A N 5.038 127.753 122.820 -0.175 0.000 2.374 109 A HA 0.831 5.152 4.320 0.002 0.000 0.317 109 A C -2.167 175.277 177.584 -0.234 0.000 1.094 109 A CA -0.604 51.295 52.037 -0.230 0.000 0.765 109 A CB 1.277 20.162 19.000 -0.191 0.000 1.268 109 A HN 0.787 nan 8.150 nan 0.000 0.438 110 F N 1.593 121.230 119.950 -0.521 0.000 2.581 110 F HA 0.499 5.027 4.527 0.001 0.000 0.311 110 F C 0.752 176.404 175.800 -0.246 0.000 1.113 110 F CA 0.421 58.192 58.000 -0.381 0.000 0.935 110 F CB 2.062 40.724 39.000 -0.563 0.000 1.232 110 F HN 0.931 nan 8.300 nan 0.000 0.445 111 S N 4.099 119.259 115.700 -0.901 0.000 3.581 111 S HA -0.164 4.307 4.470 0.002 0.000 0.354 111 S C 0.996 175.375 174.600 -0.368 0.000 1.059 111 S CA 1.713 59.478 58.200 -0.724 0.000 1.060 111 S CB -1.735 60.886 63.200 -0.964 0.000 0.908 111 S HN 2.551 nan 8.310 nan 0.000 0.475 112 G N -1.419 107.218 108.800 -0.271 0.000 2.159 112 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 112 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 112 G C -0.015 174.801 174.900 -0.140 0.000 0.977 112 G CA 0.416 45.411 45.100 -0.175 0.000 0.652 112 G HN 1.393 nan 8.290 nan 0.000 0.531 113 S N -0.303 115.302 115.700 -0.158 0.000 2.536 113 S HA 0.701 5.173 4.470 0.002 0.000 0.287 113 S C 0.231 174.762 174.600 -0.115 0.000 1.101 113 S CA -0.826 57.313 58.200 -0.101 0.000 0.950 113 S CB 1.808 64.971 63.200 -0.062 0.000 1.056 113 S HN 0.465 nan 8.310 nan 0.000 0.481 114 L N 2.520 123.716 121.223 -0.046 0.000 2.456 114 L HA 0.292 4.633 4.340 0.002 0.000 0.272 114 L C -0.022 176.894 176.870 0.076 0.000 1.189 114 L CA 0.030 54.872 54.840 0.004 0.000 0.846 114 L CB 0.038 42.132 42.059 0.059 0.000 1.111 114 L HN 0.613 nan 8.230 nan 0.000 0.475 115 F N 0.825 120.889 119.950 0.191 0.000 2.444 115 F HA 0.415 4.943 4.527 0.002 0.000 0.331 115 F C 1.174 177.043 175.800 0.116 0.000 1.167 115 F CA 0.721 58.825 58.000 0.173 0.000 1.262 115 F CB 0.929 40.045 39.000 0.193 0.000 1.196 115 F HN 0.667 nan 8.300 nan 0.000 0.583 116 G N 1.380 110.379 108.800 0.331 0.000 2.663 116 G HA2 -0.162 3.799 3.960 0.002 0.000 0.686 116 G HA3 -0.162 3.799 3.960 0.002 0.000 0.686 116 G C -1.613 173.371 174.900 0.140 0.000 1.288 116 G CA -1.220 43.987 45.100 0.178 0.000 0.836 116 G HN 0.651 nan 8.290 nan 0.000 0.584 117 L N 1.640 122.919 121.223 0.093 0.000 2.275 117 L HA 0.696 5.037 4.340 0.002 0.000 0.288 117 L C 1.005 177.912 176.870 0.062 0.000 1.046 117 L CA 0.798 55.681 54.840 0.072 0.000 0.805 117 L CB 0.468 42.558 42.059 0.053 0.000 1.193 117 L HN 2.156 nan 8.230 nan 0.000 0.426 118 E N 0.000 120.234 120.200 0.057 0.000 2.725 118 E HA 0.000 4.351 4.350 0.002 0.000 0.291 118 E CA 0.000 56.425 56.400 0.043 0.000 0.976 118 E CB 0.000 29.721 29.700 0.035 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440