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 3m9s_1_7 DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.594 177.584 0.017 0.000 1.274 3 A CA 0.000 52.052 52.037 0.025 0.000 0.836 3 A CB 0.000 19.021 19.000 0.035 0.000 0.831 4 S N 0.241 115.950 115.700 0.015 0.000 2.548 4 S HA 0.026 4.496 4.470 -0.000 0.000 0.215 4 S C 1.799 176.385 174.600 -0.024 0.000 0.976 4 S CA 1.516 59.716 58.200 -0.000 0.000 0.908 4 S CB -0.583 62.618 63.200 0.003 0.000 0.781 4 S HN 2.038 nan 8.310 nan 0.000 0.519 5 S N 2.492 118.187 115.700 -0.007 0.000 2.372 5 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 5 S C 1.701 176.218 174.600 -0.139 0.000 1.044 5 S CA 1.468 59.638 58.200 -0.051 0.000 1.050 5 S CB -1.010 62.240 63.200 0.083 0.000 0.901 5 S HN 0.681 nan 8.310 nan 0.000 0.447 6 E N 0.941 121.104 120.200 -0.061 0.000 2.136 6 E HA -0.253 4.096 4.350 -0.000 0.000 0.202 6 E C 2.420 179.027 176.600 0.012 0.000 1.019 6 E CA 1.505 57.874 56.400 -0.052 0.000 0.819 6 E CB -0.249 29.479 29.700 0.047 0.000 0.739 6 E HN 0.577 nan 8.360 nan 0.000 0.458 7 R N 0.646 121.153 120.500 0.012 0.000 2.090 7 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 7 R C 2.049 178.315 176.300 -0.057 0.000 1.110 7 R CA 1.260 57.380 56.100 0.032 0.000 0.973 7 R CB 0.061 30.352 30.300 -0.015 0.000 0.869 7 R HN 0.002 nan 8.270 nan 0.000 0.440 8 E N 0.477 120.550 120.200 -0.212 0.000 2.152 8 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 8 E C 1.789 178.075 176.600 -0.524 0.000 0.983 8 E CA 0.524 56.687 56.400 -0.395 0.000 0.818 8 E CB -0.094 29.251 29.700 -0.593 0.000 0.758 8 E HN 0.242 nan 8.360 nan 0.000 0.467 9 L N -0.480 120.439 121.223 -0.506 0.000 2.046 9 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 9 L C 1.687 178.419 176.870 -0.229 0.000 1.077 9 L CA 1.710 56.329 54.840 -0.368 0.000 0.747 9 L CB -0.552 41.296 42.059 -0.352 0.000 0.896 9 L HN 0.163 nan 8.230 nan 0.000 0.432 10 Y N 0.341 120.598 120.300 -0.072 0.000 2.242 10 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 10 Y C 2.703 178.631 175.900 0.048 0.000 1.137 10 Y CA 1.665 59.781 58.100 0.027 0.000 1.181 10 Y CB -0.588 37.846 38.460 -0.043 0.000 0.989 10 Y HN 0.395 nan 8.280 nan 0.000 0.527 11 E N 0.074 120.328 120.200 0.089 0.000 2.097 11 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 11 E C 2.222 178.809 176.600 -0.021 0.000 1.000 11 E CA 1.290 57.697 56.400 0.011 0.000 0.804 11 E CB -0.204 29.469 29.700 -0.044 0.000 0.740 11 E HN 0.423 nan 8.360 nan 0.000 0.454 12 A N 0.923 123.723 122.820 -0.033 0.000 2.067 12 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 12 A C 1.884 179.433 177.584 -0.058 0.000 1.156 12 A CA 0.687 52.691 52.037 -0.055 0.000 0.683 12 A CB -0.965 18.041 19.000 0.010 0.000 0.808 12 A HN 0.722 nan 8.150 nan 0.000 0.455 13 W N 0.769 121.980 121.300 -0.149 0.000 2.409 13 W HA -0.152 4.508 4.660 -0.000 0.000 0.299 13 W C 1.420 177.852 176.519 -0.146 0.000 1.203 13 W CA 1.727 58.997 57.345 -0.125 0.000 1.298 13 W CB -0.023 29.444 29.460 0.011 0.000 1.127 13 W HN 0.177 nan 8.180 nan 0.000 0.528 14 V N 1.309 121.075 119.914 -0.248 0.000 2.287 14 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 14 V C 2.201 178.015 176.094 -0.466 0.000 1.053 14 V CA 2.567 64.650 62.300 -0.363 0.000 1.027 14 V CB -1.259 30.469 31.823 -0.158 0.000 0.646 14 V HN 0.093 nan 8.190 nan 0.000 0.447 15 E N 0.075 120.004 120.200 -0.451 0.000 2.047 15 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 15 E C 2.082 177.976 176.600 -1.177 0.000 0.987 15 E CA 0.924 56.946 56.400 -0.631 0.000 0.799 15 E CB -0.467 28.934 29.700 -0.499 0.000 0.752 15 E HN 0.362 nan 8.360 nan 0.000 0.449 16 L N 0.596 121.103 121.223 -1.193 0.000 2.043 16 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 16 L C 2.068 178.412 176.870 -0.876 0.000 1.075 16 L CA 1.747 55.834 54.840 -1.255 0.000 0.752 16 L CB -0.865 40.746 42.059 -0.747 0.000 0.891 16 L HN 0.322 nan 8.230 nan 0.000 0.432 17 L N -0.507 120.228 121.223 -0.814 0.000 2.083 17 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 17 L C 2.817 179.497 176.870 -0.316 0.000 1.083 17 L CA 1.449 55.951 54.840 -0.563 0.000 0.752 17 L CB -0.581 41.059 42.059 -0.698 0.000 0.899 17 L HN 0.333 nan 8.230 nan 0.000 0.433 18 S N -0.786 114.687 115.700 -0.377 0.000 2.368 18 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 18 S C 1.757 176.395 174.600 0.063 0.000 1.030 18 S CA 1.153 59.246 58.200 -0.179 0.000 0.999 18 S CB -0.238 62.858 63.200 -0.174 0.000 0.844 18 S HN 0.439 nan 8.310 nan 0.000 0.459 19 W N 1.399 122.639 121.300 -0.100 0.000 2.436 19 W HA 0.149 4.809 4.660 -0.000 0.000 0.284 19 W C 2.355 178.912 176.519 0.063 0.000 1.225 19 W CA 0.061 57.408 57.345 0.004 0.000 1.271 19 W CB -1.342 28.027 29.460 -0.152 0.000 1.114 19 W HN 0.385 nan 8.180 nan 0.000 0.559 20 M N -0.097 119.649 119.600 0.243 0.000 2.086 20 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 20 M C 2.199 178.723 176.300 0.373 0.000 1.067 20 M CA 1.671 57.200 55.300 0.382 0.000 1.116 20 M CB -0.747 32.086 32.600 0.388 0.000 1.348 20 M HN -0.108 nan 8.290 nan 0.000 0.407 21 R N -0.036 120.515 120.500 0.085 0.000 2.148 21 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 21 R C 2.041 178.351 176.300 0.017 0.000 1.103 21 R CA 1.237 57.211 56.100 -0.210 0.000 0.983 21 R CB -0.205 29.810 30.300 -0.474 0.000 0.874 21 R HN 0.518 nan 8.270 nan 0.000 0.451 22 E N 0.110 120.399 120.200 0.148 0.000 2.008 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 22 E C 1.789 178.555 176.600 0.277 0.000 0.986 22 E CA 0.900 57.435 56.400 0.225 0.000 0.807 22 E CB -0.325 29.589 29.700 0.356 0.000 0.766 22 E HN 0.241 nan 8.360 nan 0.000 0.450 23 Y N 0.986 121.385 120.300 0.166 0.000 2.181 23 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 23 Y C 1.995 177.971 175.900 0.128 0.000 1.179 23 Y CA 2.007 60.160 58.100 0.088 0.000 1.179 23 Y CB -0.593 37.725 38.460 -0.236 0.000 0.973 23 Y HN 0.225 nan 8.280 nan 0.000 0.519 24 A N 0.096 123.129 122.820 0.355 0.000 1.845 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 24 A C 2.285 179.947 177.584 0.131 0.000 1.195 24 A CA 1.940 54.146 52.037 0.282 0.000 0.616 24 A CB -1.000 18.200 19.000 0.333 0.000 0.832 24 A HN 0.579 nan 8.150 nan 0.000 0.443 25 Q N -0.485 119.367 119.800 0.088 0.000 2.050 25 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 25 Q C 2.354 178.368 176.000 0.023 0.000 0.980 25 Q CA 1.654 57.484 55.803 0.044 0.000 0.840 25 Q CB -0.432 28.321 28.738 0.024 0.000 0.898 25 Q HN 0.571 nan 8.270 nan 0.000 0.424 26 A N 1.851 124.685 122.820 0.023 0.000 1.852 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 26 A C 1.777 179.312 177.584 -0.081 0.000 1.215 26 A CA 1.964 53.993 52.037 -0.014 0.000 0.641 26 A CB -0.463 18.551 19.000 0.024 0.000 0.838 26 A HN 0.258 nan 8.150 nan 0.000 0.450 27 K N -0.267 120.014 120.400 -0.198 0.000 2.522 27 K HA 0.177 4.497 4.320 -0.000 0.000 0.194 27 K C 0.836 177.393 176.600 -0.071 0.000 1.026 27 K CA 0.601 56.766 56.287 -0.202 0.000 1.119 27 K CB -0.991 31.253 32.500 -0.426 0.000 0.856 27 K HN 0.902 nan 8.250 nan 0.000 0.513 28 G N 1.751 110.540 108.800 -0.020 0.000 2.372 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.290 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.290 28 G C -0.308 174.632 174.900 0.066 0.000 0.965 28 G CA 0.551 45.666 45.100 0.026 0.000 1.263 28 G HN 0.267 nan 8.290 nan 0.000 0.498 29 V N 1.724 121.708 119.914 0.117 0.000 2.789 29 V HA 0.700 4.820 4.120 -0.000 0.000 0.311 29 V C 0.489 176.690 176.094 0.178 0.000 1.073 29 V CA -1.541 60.869 62.300 0.184 0.000 0.921 29 V CB 1.712 33.730 31.823 0.324 0.000 1.009 29 V HN 0.509 nan 8.190 nan 0.000 0.426 30 R N 3.800 124.382 120.500 0.137 0.000 2.502 30 R HA 0.083 4.423 4.340 -0.000 0.000 0.292 30 R C -0.772 175.596 176.300 0.113 0.000 0.998 30 R CA 0.262 56.425 56.100 0.105 0.000 1.056 30 R CB 0.018 30.348 30.300 0.050 0.000 0.939 30 R HN 0.604 nan 8.270 nan 0.000 0.411 31 F N 2.305 122.256 119.950 0.002 0.000 2.415 31 F HA 0.251 4.778 4.527 -0.000 0.000 0.348 31 F C -0.068 175.708 175.800 -0.039 0.000 1.119 31 F CA -0.583 57.404 58.000 -0.021 0.000 1.069 31 F CB 1.054 40.054 39.000 0.000 0.000 1.124 31 F HN 0.398 nan 8.300 nan 0.000 0.472 32 E N 5.977 125.908 120.200 -0.448 0.000 2.216 32 E HA 0.126 4.476 4.350 -0.000 0.000 0.260 32 E C -1.098 175.273 176.600 -0.382 0.000 0.880 32 E CA -0.946 55.309 56.400 -0.242 0.000 0.765 32 E CB 1.388 30.983 29.700 -0.174 0.000 1.174 32 E HN 0.618 nan 8.360 nan 0.000 0.417 33 K N 3.548 123.880 120.400 -0.114 0.000 2.395 33 K HA -0.052 4.268 4.320 -0.000 0.000 0.283 33 K C 0.425 176.966 176.600 -0.098 0.000 1.068 33 K CA 0.331 56.578 56.287 -0.068 0.000 1.039 33 K CB 0.620 33.154 32.500 0.057 0.000 0.924 33 K HN 0.417 nan 8.250 nan 0.000 0.468 34 E N 3.177 123.299 120.200 -0.130 0.000 2.140 34 E HA 0.152 4.502 4.350 -0.000 0.000 0.191 34 E C -0.715 175.833 176.600 -0.086 0.000 0.973 34 E CA 0.837 57.168 56.400 -0.114 0.000 0.829 34 E CB 0.553 30.173 29.700 -0.134 0.000 0.781 34 E HN 0.673 nan 8.360 nan 0.000 0.466 35 A N 0.067 122.833 122.820 -0.090 0.000 2.582 35 A HA 0.476 4.796 4.320 -0.000 0.000 0.297 35 A C -1.587 175.916 177.584 -0.134 0.000 1.059 35 A CA -0.862 51.118 52.037 -0.094 0.000 0.705 35 A CB 0.888 19.832 19.000 -0.092 0.000 1.279 35 A HN 0.045 nan 8.150 nan 0.000 0.404 36 D N 0.228 120.562 120.400 -0.110 0.000 2.294 36 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 36 D C -0.489 175.751 176.300 -0.100 0.000 1.058 36 D CA 0.181 54.109 54.000 -0.121 0.000 0.950 36 D CB 0.466 41.225 40.800 -0.067 0.000 1.158 36 D HN 0.379 nan 8.370 nan 0.000 0.453 37 F N 1.230 121.195 119.950 0.026 0.000 2.541 37 F HA 0.145 4.672 4.527 -0.000 0.000 0.378 37 F C -1.194 174.672 175.800 0.111 0.000 1.068 37 F CA -1.279 56.770 58.000 0.082 0.000 1.199 37 F CB 0.811 39.897 39.000 0.144 0.000 1.091 37 F HN 0.342 nan 8.300 nan 0.000 0.555 38 P HA -0.175 nan 4.420 nan 0.000 0.223 38 P C 0.950 178.443 177.300 0.322 0.000 1.151 38 P CA 1.071 64.338 63.100 0.277 0.000 0.787 38 P CB 0.014 31.931 31.700 0.360 0.000 0.788 39 D N -1.497 119.111 120.400 0.347 0.000 2.358 39 D HA -0.120 4.520 4.640 -0.000 0.000 0.241 39 D C 0.937 177.436 176.300 0.332 0.000 1.094 39 D CA 0.146 54.323 54.000 0.295 0.000 0.907 39 D CB -0.507 40.406 40.800 0.188 0.000 0.893 39 D HN 0.183 nan 8.370 nan 0.000 0.528 40 F N 0.060 120.061 119.950 0.085 0.000 2.495 40 F HA 0.264 4.791 4.527 -0.000 0.000 0.272 40 F C 1.969 177.647 175.800 -0.204 0.000 0.919 40 F CA -0.193 57.680 58.000 -0.212 0.000 1.178 40 F CB -0.113 38.638 39.000 -0.415 0.000 1.030 40 F HN -0.220 nan 8.300 nan 0.000 0.777 41 I N 0.181 120.765 120.570 0.023 0.000 2.151 41 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 41 I C 1.306 177.175 176.117 -0.414 0.000 1.080 41 I CA 1.859 62.991 61.300 -0.281 0.000 1.339 41 I CB -0.438 37.246 38.000 -0.527 0.000 1.039 41 I HN 0.219 nan 8.210 nan 0.000 0.409 42 Y N 0.186 120.491 120.300 0.008 0.000 2.458 42 Y HA 0.198 4.747 4.550 -0.000 0.000 0.256 42 Y C 1.214 177.102 175.900 -0.020 0.000 1.159 42 Y CA -0.629 57.469 58.100 -0.003 0.000 1.261 42 Y CB -0.242 38.238 38.460 0.032 0.000 1.119 42 Y HN 0.038 nan 8.280 nan 0.000 0.524 43 R N 0.970 121.498 120.500 0.046 0.000 2.489 43 R HA 0.143 4.483 4.340 -0.000 0.000 0.287 43 R C -0.463 175.797 176.300 -0.068 0.000 1.053 43 R CA 0.379 56.483 56.100 0.006 0.000 1.036 43 R CB 0.568 30.856 30.300 -0.020 0.000 0.966 43 R HN 0.305 nan 8.270 nan 0.000 0.432 44 M N 2.345 121.931 119.600 -0.023 0.000 2.094 44 M HA 0.047 4.527 4.480 -0.000 0.000 0.163 44 M C 1.752 178.020 176.300 -0.053 0.000 1.495 44 M CA 0.265 55.541 55.300 -0.039 0.000 1.481 44 M CB -0.209 32.387 32.600 -0.006 0.000 0.856 44 M HN 0.701 nan 8.290 nan 0.000 0.650 45 E N 1.168 121.351 120.200 -0.028 0.000 2.409 45 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 45 E C 0.116 176.707 176.600 -0.015 0.000 1.024 45 E CA 0.566 56.952 56.400 -0.024 0.000 0.861 45 E CB -0.402 29.290 29.700 -0.014 0.000 0.788 45 E HN 0.366 nan 8.360 nan 0.000 0.521 46 R N 2.442 122.940 120.500 -0.004 0.000 2.679 46 R HA 0.132 4.472 4.340 -0.000 0.000 0.268 46 R C -1.922 174.394 176.300 0.026 0.000 1.044 46 R CA -1.047 55.064 56.100 0.018 0.000 1.105 46 R CB -0.024 30.302 30.300 0.043 0.000 0.989 46 R HN 0.169 nan 8.270 nan 0.000 0.447 47 P HA 0.005 nan 4.420 nan 0.000 0.274 47 P C -1.538 175.819 177.300 0.095 0.000 1.231 47 P CA 0.074 63.202 63.100 0.046 0.000 0.790 47 P CB 0.626 32.337 31.700 0.018 0.000 0.951 48 Y N 2.009 122.283 120.300 -0.043 0.000 2.307 48 Y HA 0.203 4.753 4.550 -0.000 0.000 0.323 48 Y C -0.108 175.775 175.900 -0.028 0.000 1.100 48 Y CA -0.514 57.563 58.100 -0.039 0.000 1.140 48 Y CB 1.244 39.702 38.460 -0.002 0.000 1.159 48 Y HN 0.306 nan 8.280 nan 0.000 0.436 49 D N 3.407 123.620 120.400 -0.312 0.000 2.469 49 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 49 D C 0.155 176.293 176.300 -0.270 0.000 1.135 49 D CA 0.016 53.905 54.000 -0.185 0.000 0.834 49 D CB 0.318 41.030 40.800 -0.147 0.000 1.009 49 D HN 0.302 nan 8.370 nan 0.000 0.507 50 L N 1.703 122.560 121.223 -0.611 0.000 2.516 50 L HA 0.116 4.456 4.340 -0.000 0.000 0.288 50 L C -1.160 175.645 176.870 -0.108 0.000 1.246 50 L CA -0.721 53.821 54.840 -0.497 0.000 0.844 50 L CB 0.221 41.768 42.059 -0.852 0.000 1.106 50 L HN -0.154 nan 8.230 nan 0.000 0.509 51 P HA 0.034 nan 4.420 nan 0.000 0.219 51 P C -0.355 176.984 177.300 0.066 0.000 1.154 51 P CA 0.726 63.841 63.100 0.026 0.000 0.826 51 P CB 0.239 31.953 31.700 0.023 0.000 0.795 52 T N -3.896 110.730 114.554 0.120 0.000 2.883 52 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 52 T C 0.564 175.373 174.700 0.180 0.000 1.041 52 T CA -0.250 61.920 62.100 0.117 0.000 1.007 52 T CB 1.240 70.176 68.868 0.113 0.000 1.220 52 T HN -0.032 nan 8.240 nan 0.000 0.552 53 T N -1.957 112.606 114.554 0.015 0.000 3.132 53 T HA 0.358 4.708 4.350 -0.000 0.000 0.274 53 T C 0.264 174.987 174.700 0.038 0.000 1.011 53 T CA -0.530 61.490 62.100 -0.132 0.000 0.899 53 T CB -0.524 67.800 68.868 -0.906 0.000 1.089 53 T HN 0.707 nan 8.240 nan 0.000 0.543 54 I N 1.138 121.792 120.570 0.141 0.000 2.362 54 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 54 I C 0.653 176.785 176.117 0.025 0.000 0.994 54 I CA -1.124 60.200 61.300 0.040 0.000 1.158 54 I CB 1.842 39.882 38.000 0.066 0.000 1.315 54 I HN 0.219 nan 8.210 nan 0.000 0.451 55 M N 5.654 125.004 119.600 -0.416 0.000 2.653 55 M HA 0.261 4.741 4.480 -0.000 0.000 0.259 55 M C -0.646 175.472 176.300 -0.303 0.000 1.244 55 M CA 0.772 55.576 55.300 -0.827 0.000 1.163 55 M CB 0.687 32.424 32.600 -1.438 0.000 1.309 55 M HN 0.544 nan 8.290 nan 0.000 0.509 56 T N 1.764 116.238 114.554 -0.134 0.000 2.847 56 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 56 T C -0.783 173.906 174.700 -0.019 0.000 0.998 56 T CA -0.648 61.420 62.100 -0.053 0.000 0.967 56 T CB 1.592 70.393 68.868 -0.112 0.000 0.954 56 T HN 0.317 nan 8.240 nan 0.000 0.441 57 A N 2.652 125.489 122.820 0.028 0.000 2.313 57 A HA 1.001 5.321 4.320 -0.000 0.000 0.323 57 A C 0.011 177.429 177.584 -0.277 0.000 1.133 57 A CA -0.774 51.148 52.037 -0.192 0.000 0.847 57 A CB 1.389 20.259 19.000 -0.216 0.000 1.308 57 A HN 1.048 nan 8.150 nan 0.000 0.475 58 S N -0.547 114.847 115.700 -0.510 0.000 2.565 58 S HA 0.645 5.115 4.470 -0.000 0.000 0.269 58 S C -1.566 172.714 174.600 -0.534 0.000 1.153 58 S CA -0.644 57.301 58.200 -0.425 0.000 0.835 58 S CB 0.724 63.726 63.200 -0.331 0.000 1.122 58 S HN 0.739 nan 8.310 nan 0.000 0.462 59 L N 2.685 123.604 121.223 -0.506 0.000 2.324 59 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 59 L C -0.182 176.162 176.870 -0.877 0.000 1.012 59 L CA -0.355 54.144 54.840 -0.568 0.000 0.859 59 L CB 1.512 43.241 42.059 -0.549 0.000 1.224 59 L HN 0.714 nan 8.230 nan 0.000 0.429 60 S N 0.601 116.022 115.700 -0.464 0.000 2.722 60 S HA 0.441 4.911 4.470 -0.000 0.000 0.292 60 S C -0.391 174.186 174.600 -0.038 0.000 1.135 60 S CA -0.923 57.088 58.200 -0.314 0.000 1.003 60 S CB 1.885 64.974 63.200 -0.185 0.000 1.067 60 S HN 0.696 nan 8.310 nan 0.000 0.546 61 D N 0.085 120.548 120.400 0.105 0.000 2.446 61 D HA 0.405 5.045 4.640 -0.000 0.000 0.288 61 D C 1.556 177.921 176.300 0.107 0.000 1.195 61 D CA -0.235 53.895 54.000 0.217 0.000 1.095 61 D CB -0.780 40.179 40.800 0.266 0.000 1.153 61 D HN 0.480 nan 8.370 nan 0.000 0.568 62 G N -0.977 107.885 108.800 0.104 0.000 2.402 62 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.216 62 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.216 62 G C 1.343 176.269 174.900 0.043 0.000 1.162 62 G CA 0.372 45.514 45.100 0.069 0.000 0.777 62 G HN 0.274 nan 8.290 nan 0.000 0.539 63 L N 0.798 122.045 121.223 0.040 0.000 2.376 63 L HA 0.227 4.567 4.340 -0.000 0.000 0.219 63 L C 2.406 179.257 176.870 -0.032 0.000 1.133 63 L CA 1.141 55.984 54.840 0.005 0.000 0.816 63 L CB -0.629 41.426 42.059 -0.006 0.000 0.933 63 L HN 0.485 nan 8.230 nan 0.000 0.449 64 G N -1.740 107.040 108.800 -0.033 0.000 2.195 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 64 G C 0.396 175.230 174.900 -0.111 0.000 0.984 64 G CA -0.091 44.972 45.100 -0.062 0.000 0.633 64 G HN 0.333 nan 8.290 nan 0.000 0.525 65 E N 1.873 121.983 120.200 -0.150 0.000 2.324 65 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 65 E C -2.307 174.188 176.600 -0.176 0.000 1.028 65 E CA -1.282 54.985 56.400 -0.222 0.000 0.890 65 E CB 1.143 30.583 29.700 -0.434 0.000 1.004 65 E HN 0.268 nan 8.360 nan 0.000 0.431 66 P HA 0.094 nan 4.420 nan 0.000 0.277 66 P C -0.076 177.128 177.300 -0.160 0.000 1.240 66 P CA -0.223 62.721 63.100 -0.259 0.000 0.798 66 P CB 0.273 31.822 31.700 -0.253 0.000 0.979 67 F N 0.174 120.082 119.950 -0.070 0.000 2.728 67 F HA 0.497 5.024 4.527 -0.000 0.000 0.314 67 F C -0.292 175.460 175.800 -0.080 0.000 1.094 67 F CA -0.326 57.642 58.000 -0.054 0.000 1.217 67 F CB 0.403 39.393 39.000 -0.017 0.000 1.056 67 F HN 0.045 nan 8.300 nan 0.000 0.577 68 L N 2.585 123.626 121.223 -0.302 0.000 2.493 68 L HA 0.601 4.941 4.340 -0.000 0.000 0.265 68 L C -2.093 174.648 176.870 -0.216 0.000 0.954 68 L CA -0.586 54.142 54.840 -0.188 0.000 0.844 68 L CB 2.257 44.197 42.059 -0.199 0.000 1.302 68 L HN 0.194 nan 8.230 nan 0.000 0.405 69 L N 3.902 125.052 121.223 -0.121 0.000 2.386 69 L HA 0.861 5.201 4.340 -0.000 0.000 0.271 69 L C -0.369 176.482 176.870 -0.032 0.000 0.993 69 L CA -0.398 54.379 54.840 -0.105 0.000 0.819 69 L CB 2.061 44.058 42.059 -0.104 0.000 1.294 69 L HN 0.814 nan 8.230 nan 0.000 0.414 70 A N 2.844 125.667 122.820 0.006 0.000 2.414 70 A HA 0.830 5.149 4.320 -0.000 0.000 0.306 70 A C -1.726 175.948 177.584 0.150 0.000 1.054 70 A CA -0.478 51.636 52.037 0.128 0.000 0.724 70 A CB 1.544 20.687 19.000 0.238 0.000 1.267 70 A HN 0.727 nan 8.150 nan 0.000 0.418 71 D N 0.058 120.448 120.400 -0.016 0.000 2.663 71 D HA 0.444 5.084 4.640 -0.000 0.000 0.233 71 D C -1.766 174.104 176.300 -0.718 0.000 1.240 71 D CA -0.300 53.482 54.000 -0.363 0.000 0.774 71 D CB 1.567 42.225 40.800 -0.236 0.000 1.443 71 D HN 0.794 nan 8.370 nan 0.000 0.441 72 V N 0.307 119.586 119.914 -1.058 0.000 2.960 72 V HA 0.644 4.764 4.120 -0.000 0.000 0.315 72 V C -0.390 175.492 176.094 -0.354 0.000 1.087 72 V CA -0.310 61.520 62.300 -0.783 0.000 0.982 72 V CB 1.939 33.083 31.823 -1.132 0.000 1.039 72 V HN 0.831 nan 8.190 nan 0.000 0.437 73 S N 6.483 122.075 115.700 -0.180 0.000 2.565 73 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 73 S C -2.423 172.293 174.600 0.193 0.000 1.309 73 S CA -1.031 57.166 58.200 -0.005 0.000 1.043 73 S CB 0.924 64.115 63.200 -0.015 0.000 0.939 73 S HN 0.802 nan 8.310 nan 0.000 0.504 74 P HA 0.010 nan 4.420 nan 0.000 0.273 74 P C 0.425 177.776 177.300 0.085 0.000 1.252 74 P CA -0.331 62.933 63.100 0.272 0.000 0.809 74 P CB 0.567 32.408 31.700 0.235 0.000 1.017 75 R N -0.487 119.901 120.500 -0.186 0.000 2.193 75 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 75 R C 1.493 177.676 176.300 -0.196 0.000 1.055 75 R CA 0.891 56.820 56.100 -0.285 0.000 0.995 75 R CB -0.110 29.812 30.300 -0.630 0.000 0.893 75 R HN 0.506 nan 8.270 nan 0.000 0.459 76 H N -1.085 117.999 119.070 0.023 0.000 2.586 76 H HA 0.315 4.871 4.556 -0.000 0.000 0.273 76 H C -0.042 175.310 175.328 0.040 0.000 0.997 76 H CA 0.316 56.380 56.048 0.028 0.000 1.177 76 H CB 0.586 30.365 29.762 0.028 0.000 1.471 76 H HN 0.162 nan 8.280 nan 0.000 0.538 77 A N 0.839 123.745 122.820 0.144 0.000 2.282 77 A HA 0.478 4.798 4.320 -0.000 0.000 0.319 77 A C 0.248 177.879 177.584 0.079 0.000 1.121 77 A CA -0.492 51.607 52.037 0.103 0.000 0.836 77 A CB 1.405 20.459 19.000 0.091 0.000 1.146 77 A HN 0.021 nan 8.150 nan 0.000 0.494 78 K N -0.204 120.234 120.400 0.064 0.000 2.090 78 K HA 0.579 4.899 4.320 -0.000 0.000 0.249 78 K C -0.378 176.253 176.600 0.051 0.000 0.995 78 K CA -0.619 55.701 56.287 0.054 0.000 0.914 78 K CB 0.294 32.822 32.500 0.045 0.000 1.057 78 K HN 0.606 nan 8.250 nan 0.000 0.462 79 L N 0.964 122.219 121.223 0.053 0.000 3.597 79 L HA -0.257 4.082 4.340 -0.000 0.000 0.440 79 L C -0.712 176.199 176.870 0.068 0.000 1.277 79 L CA 0.900 55.782 54.840 0.070 0.000 0.852 79 L CB -1.838 40.266 42.059 0.076 0.000 1.708 79 L HN 0.649 nan 8.230 nan 0.000 0.885 80 K N 1.631 122.053 120.400 0.036 0.000 2.453 80 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 80 K C 0.881 177.461 176.600 -0.033 0.000 1.045 80 K CA -0.019 56.253 56.287 -0.024 0.000 1.059 80 K CB 0.501 32.949 32.500 -0.087 0.000 0.901 80 K HN 0.301 nan 8.250 nan 0.000 0.475 81 R N 3.704 124.144 120.500 -0.100 0.000 2.808 81 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 81 R C -1.177 174.971 176.300 -0.253 0.000 0.995 81 R CA -0.857 55.123 56.100 -0.199 0.000 0.917 81 R CB 0.736 30.917 30.300 -0.199 0.000 1.217 81 R HN 0.717 nan 8.270 nan 0.000 0.471 82 I N 0.591 121.002 120.570 -0.265 0.000 2.412 82 I HA 0.704 4.874 4.170 -0.000 0.000 0.296 82 I C -0.637 175.329 176.117 -0.252 0.000 0.987 82 I CA -0.555 60.593 61.300 -0.253 0.000 1.180 82 I CB 1.955 39.878 38.000 -0.128 0.000 1.340 82 I HN 0.824 nan 8.210 nan 0.000 0.455 83 G N 7.425 116.073 108.800 -0.253 0.000 2.482 83 G HA2 0.678 4.638 3.960 -0.000 0.000 0.317 83 G HA3 0.678 4.638 3.960 -0.000 0.000 0.317 83 G C -1.575 173.266 174.900 -0.097 0.000 1.241 83 G CA -0.707 44.224 45.100 -0.281 0.000 0.967 83 G HN 0.599 nan 8.290 nan 0.000 0.482 84 L N 1.698 122.890 121.223 -0.051 0.000 2.381 84 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 84 L C -0.159 176.708 176.870 -0.004 0.000 0.988 84 L CA -0.928 53.927 54.840 0.026 0.000 0.824 84 L CB 2.262 44.385 42.059 0.107 0.000 1.263 84 L HN 0.301 nan 8.230 nan 0.000 0.410 85 R N 3.888 124.361 120.500 -0.045 0.000 2.575 85 R HA 0.539 4.879 4.340 -0.000 0.000 0.293 85 R C -1.447 174.786 176.300 -0.112 0.000 0.983 85 R CA -0.700 55.322 56.100 -0.129 0.000 0.887 85 R CB 1.987 32.180 30.300 -0.178 0.000 1.184 85 R HN 0.599 nan 8.270 nan 0.000 0.445 86 L N 6.441 127.591 121.223 -0.122 0.000 2.302 86 L HA 0.354 4.694 4.340 -0.000 0.000 0.285 86 L C -1.846 174.971 176.870 -0.089 0.000 1.090 86 L CA -1.831 52.968 54.840 -0.069 0.000 0.866 86 L CB 1.181 43.218 42.059 -0.037 0.000 1.244 86 L HN 0.238 nan 8.230 nan 0.000 0.435 87 P HA 0.085 nan 4.420 nan 0.000 0.271 87 P C 0.272 177.563 177.300 -0.015 0.000 1.226 87 P CA 0.056 63.121 63.100 -0.058 0.000 0.765 87 P CB 1.221 32.884 31.700 -0.063 0.000 0.835 88 R N 1.599 122.097 120.500 -0.003 0.000 3.224 88 R HA -0.170 4.170 4.340 -0.000 0.000 0.473 88 R C 0.833 177.115 176.300 -0.030 0.000 0.599 88 R CA 1.189 57.304 56.100 0.024 0.000 1.436 88 R CB -2.065 28.281 30.300 0.077 0.000 2.091 88 R HN 0.581 nan 8.270 nan 0.000 0.386 89 A N 0.873 123.641 122.820 -0.088 0.000 2.508 89 A HA 0.226 4.546 4.320 -0.000 0.000 0.257 89 A C -0.070 177.255 177.584 -0.433 0.000 1.226 89 A CA 0.681 52.573 52.037 -0.242 0.000 0.947 89 A CB -0.231 18.682 19.000 -0.146 0.000 1.079 89 A HN 0.645 nan 8.150 nan 0.000 0.531 90 H N -1.063 118.027 119.070 0.034 0.000 2.387 90 H HA -0.160 4.396 4.556 -0.000 0.000 0.315 90 H C -0.761 174.638 175.328 0.118 0.000 0.955 90 H CA 0.804 56.909 56.048 0.095 0.000 1.046 90 H CB -2.668 27.179 29.762 0.141 0.000 1.615 90 H HN 0.378 nan 8.280 nan 0.000 0.346 91 I N 3.082 123.715 120.570 0.105 0.000 2.563 91 I HA 0.262 4.431 4.170 -0.000 0.000 0.285 91 I C -0.302 175.831 176.117 0.027 0.000 1.123 91 I CA -0.576 60.823 61.300 0.166 0.000 1.059 91 I CB 1.384 39.434 38.000 0.083 0.000 1.229 91 I HN 0.553 nan 8.210 nan 0.000 0.442 92 H N 6.066 125.208 119.070 0.120 0.000 2.524 92 H HA 0.652 5.207 4.556 -0.000 0.000 0.353 92 H C -1.179 174.255 175.328 0.177 0.000 1.136 92 H CA -1.036 55.096 56.048 0.139 0.000 1.193 92 H CB 3.016 32.885 29.762 0.179 0.000 1.558 92 H HN 0.207 nan 8.280 nan 0.000 0.515 93 L N 1.756 123.147 121.223 0.280 0.000 2.354 93 L HA 0.305 4.645 4.340 -0.000 0.000 0.264 93 L C -0.702 176.293 176.870 0.208 0.000 1.008 93 L CA -0.538 54.446 54.840 0.239 0.000 0.819 93 L CB 1.623 43.766 42.059 0.140 0.000 1.339 93 L HN 0.650 nan 8.230 nan 0.000 0.420 94 H N 1.009 120.099 119.070 0.033 0.000 3.177 94 H HA 0.689 5.245 4.556 -0.000 0.000 0.314 94 H C -0.633 174.617 175.328 -0.129 0.000 1.059 94 H CA -0.526 55.482 56.048 -0.068 0.000 1.515 94 H CB 1.530 31.255 29.762 -0.061 0.000 1.672 94 H HN 0.658 nan 8.280 nan 0.000 0.514 95 A N 4.146 126.906 122.820 -0.100 0.000 2.276 95 A HA 0.398 4.718 4.320 -0.000 0.000 0.300 95 A C -0.170 177.310 177.584 -0.174 0.000 1.235 95 A CA -0.425 51.583 52.037 -0.048 0.000 0.867 95 A CB 0.198 19.217 19.000 0.031 0.000 1.137 95 A HN 0.722 nan 8.150 nan 0.000 0.527 96 H N 0.134 119.255 119.070 0.086 0.000 3.047 96 H HA 0.435 4.991 4.556 -0.000 0.000 0.253 96 H C -1.444 173.963 175.328 0.131 0.000 1.587 96 H CA 0.036 56.134 56.048 0.084 0.000 1.652 96 H CB 1.138 30.940 29.762 0.066 0.000 1.618 96 H HN 0.692 nan 8.280 nan 0.000 0.956 97 Y N 0.667 121.056 120.300 0.149 0.000 2.315 97 Y HA 0.189 4.739 4.550 -0.000 0.000 0.324 97 Y C -0.962 174.974 175.900 0.060 0.000 1.062 97 Y CA -0.627 57.517 58.100 0.074 0.000 1.159 97 Y CB 0.933 39.408 38.460 0.026 0.000 1.145 97 Y HN 0.388 nan 8.280 nan 0.000 0.442 98 E N 7.308 127.188 120.200 -0.534 0.000 2.242 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 98 E C -2.707 173.551 176.600 -0.570 0.000 1.002 98 E CA -2.196 53.978 56.400 -0.376 0.000 0.841 98 E CB 1.423 31.006 29.700 -0.194 0.000 1.109 98 E HN 0.409 nan 8.360 nan 0.000 0.394 99 P HA 0.075 nan 4.420 nan 0.000 0.276 99 P C 0.710 177.968 177.300 -0.071 0.000 1.253 99 P CA 0.468 63.537 63.100 -0.052 0.000 0.766 99 P CB 0.862 32.584 31.700 0.036 0.000 0.845 100 G N 4.526 113.302 108.800 -0.041 0.000 2.640 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.226 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.226 100 G C 1.290 176.160 174.900 -0.051 0.000 1.222 100 G CA 0.257 45.345 45.100 -0.020 0.000 0.729 100 G HN 0.445 nan 8.290 nan 0.000 0.516 101 K N 1.321 121.658 120.400 -0.104 0.000 1.973 101 K HA 0.367 4.686 4.320 -0.000 0.000 0.210 101 K C 1.754 178.283 176.600 -0.118 0.000 1.045 101 K CA 2.073 58.303 56.287 -0.096 0.000 0.937 101 K CB -0.967 31.472 32.500 -0.102 0.000 0.721 101 K HN 1.882 nan 8.250 nan 0.000 0.438 102 G N 0.184 108.813 108.800 -0.286 0.000 2.306 102 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.262 102 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.262 102 G C -1.548 173.208 174.900 -0.239 0.000 1.263 102 G CA -0.466 44.479 45.100 -0.258 0.000 1.088 102 G HN 0.158 nan 8.290 nan 0.000 0.489 103 L N 1.085 122.331 121.223 0.039 0.000 2.477 103 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 103 L C 0.816 177.739 176.870 0.087 0.000 1.157 103 L CA 0.314 55.225 54.840 0.118 0.000 0.889 103 L CB 0.669 42.838 42.059 0.183 0.000 1.158 103 L HN 1.344 nan 8.230 nan 0.000 0.473 104 V N 1.062 121.027 119.914 0.084 0.000 2.823 104 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 104 V C 0.133 176.308 176.094 0.135 0.000 1.072 104 V CA -0.236 62.120 62.300 0.094 0.000 0.937 104 V CB 1.653 33.511 31.823 0.058 0.000 1.013 104 V HN 0.755 nan 8.190 nan 0.000 0.430 105 T N 0.751 115.383 114.554 0.131 0.000 3.598 105 T HA 0.644 4.994 4.350 -0.000 0.000 0.343 105 T C 1.160 175.944 174.700 0.139 0.000 1.697 105 T CA 0.499 62.687 62.100 0.146 0.000 1.247 105 T CB -0.172 68.776 68.868 0.134 0.000 1.210 105 T HN 2.310 nan 8.240 nan 0.000 0.820 106 G N 3.631 112.530 108.800 0.165 0.000 4.886 106 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.305 106 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.305 106 G C 0.784 175.722 174.900 0.063 0.000 1.483 106 G CA 0.424 45.588 45.100 0.107 0.000 1.029 106 G HN 0.621 nan 8.290 nan 0.000 0.746 107 K N -0.414 120.019 120.400 0.055 0.000 2.464 107 K HA 0.401 4.721 4.320 -0.000 0.000 0.206 107 K C -0.064 176.561 176.600 0.040 0.000 1.186 107 K CA -0.119 56.190 56.287 0.036 0.000 0.990 107 K CB 1.208 33.724 32.500 0.027 0.000 1.003 107 K HN 0.308 nan 8.250 nan 0.000 0.562 108 I N 3.400 124.003 120.570 0.056 0.000 2.315 108 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 108 I C -2.525 173.637 176.117 0.074 0.000 1.006 108 I CA -2.863 58.473 61.300 0.060 0.000 1.265 108 I CB 0.670 38.709 38.000 0.066 0.000 1.387 108 I HN -0.189 nan 8.210 nan 0.000 0.475 109 P HA -0.008 nan 4.420 nan 0.000 0.264 109 P C -0.384 176.988 177.300 0.121 0.000 1.193 109 P CA -0.241 62.909 63.100 0.083 0.000 0.763 109 P CB 0.427 32.167 31.700 0.067 0.000 0.810 110 L N 5.284 126.606 121.223 0.166 0.000 2.449 110 L HA 0.225 4.565 4.340 -0.000 0.000 0.255 110 L C 0.423 177.489 176.870 0.326 0.000 1.167 110 L CA -0.054 54.929 54.840 0.238 0.000 1.090 110 L CB -1.175 41.038 42.059 0.257 0.000 1.385 110 L HN 0.328 nan 8.230 nan 0.000 0.411 111 T N -1.264 113.409 114.554 0.199 0.000 2.788 111 T HA 0.177 4.527 4.350 -0.000 0.000 0.287 111 T C 1.238 175.777 174.700 -0.269 0.000 1.007 111 T CA -0.149 61.999 62.100 0.079 0.000 1.005 111 T CB 1.012 69.889 68.868 0.016 0.000 1.012 111 T HN 0.544 nan 8.240 nan 0.000 0.530 112 K N 0.590 120.488 120.400 -0.837 0.000 2.034 112 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 112 K C 2.078 178.554 176.600 -0.208 0.000 1.051 112 K CA 2.270 57.797 56.287 -1.267 0.000 0.931 112 K CB -0.363 31.498 32.500 -1.063 0.000 0.715 112 K HN 0.754 nan 8.250 nan 0.000 0.446 113 E N 0.175 120.275 120.200 -0.167 0.000 2.048 113 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 113 E C 2.093 178.744 176.600 0.085 0.000 1.021 113 E CA 1.912 58.287 56.400 -0.041 0.000 0.825 113 E CB -0.217 29.441 29.700 -0.070 0.000 0.756 113 E HN 0.289 nan 8.360 nan 0.000 0.454 114 R N -0.587 119.958 120.500 0.075 0.000 2.096 114 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 114 R C 2.213 178.611 176.300 0.163 0.000 1.127 114 R CA 1.242 57.408 56.100 0.111 0.000 0.968 114 R CB -0.324 30.046 30.300 0.117 0.000 0.861 114 R HN 0.241 nan 8.270 nan 0.000 0.440 115 F N 0.324 120.316 119.950 0.069 0.000 2.113 115 F HA -0.143 4.383 4.527 -0.000 0.000 0.297 115 F C 1.554 177.362 175.800 0.015 0.000 1.103 115 F CA 1.413 59.463 58.000 0.082 0.000 1.248 115 F CB -0.511 38.607 39.000 0.196 0.000 0.999 115 F HN -0.077 nan 8.300 nan 0.000 0.475 116 F N 0.670 120.583 119.950 -0.062 0.000 2.161 116 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 116 F C 2.590 178.327 175.800 -0.105 0.000 1.089 116 F CA 1.514 59.465 58.000 -0.081 0.000 1.282 116 F CB -1.282 37.762 39.000 0.074 0.000 1.010 116 F HN 0.102 nan 8.300 nan 0.000 0.485 117 A N -0.112 122.769 122.820 0.101 0.000 1.883 117 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 117 A C 2.150 179.707 177.584 -0.044 0.000 1.186 117 A CA 1.879 53.940 52.037 0.040 0.000 0.624 117 A CB -1.187 17.838 19.000 0.042 0.000 0.822 117 A HN 0.388 nan 8.150 nan 0.000 0.444 118 L N -0.480 120.675 121.223 -0.113 0.000 2.017 118 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 118 L C 2.721 179.442 176.870 -0.248 0.000 1.073 118 L CA 2.152 56.901 54.840 -0.152 0.000 0.745 118 L CB -0.523 41.450 42.059 -0.144 0.000 0.894 118 L HN 0.342 nan 8.230 nan 0.000 0.432 119 A N -0.899 121.623 122.820 -0.497 0.000 1.933 119 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 119 A C 2.052 179.463 177.584 -0.288 0.000 1.175 119 A CA 1.952 53.625 52.037 -0.608 0.000 0.628 119 A CB -0.806 17.336 19.000 -1.430 0.000 0.814 119 A HN 0.559 nan 8.150 nan 0.000 0.444 120 D N -0.581 119.760 120.400 -0.098 0.000 2.077 120 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 120 D C 2.228 178.498 176.300 -0.050 0.000 0.986 120 D CA 0.894 54.930 54.000 0.061 0.000 0.829 120 D CB -0.260 40.611 40.800 0.119 0.000 0.983 120 D HN 0.198 nan 8.370 nan 0.000 0.453 121 R N 0.942 121.409 120.500 -0.056 0.000 2.112 121 R HA -0.158 4.181 4.340 -0.000 0.000 0.242 121 R C 2.264 178.507 176.300 -0.094 0.000 1.137 121 R CA 1.316 57.380 56.100 -0.060 0.000 0.944 121 R CB -1.125 29.149 30.300 -0.044 0.000 0.857 121 R HN 0.159 nan 8.270 nan 0.000 0.435 122 A N 1.265 124.021 122.820 -0.107 0.000 1.883 122 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 122 A C 2.353 179.744 177.584 -0.322 0.000 1.186 122 A CA 1.761 53.734 52.037 -0.107 0.000 0.624 122 A CB -0.584 18.431 19.000 0.026 0.000 0.822 122 A HN 0.304 nan 8.150 nan 0.000 0.444 123 R N -0.247 119.918 120.500 -0.558 0.000 2.083 123 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 123 R C 2.130 178.170 176.300 -0.432 0.000 1.137 123 R CA 1.874 57.417 56.100 -0.929 0.000 0.951 123 R CB -0.322 29.615 30.300 -0.605 0.000 0.851 123 R HN 0.712 nan 8.270 nan 0.000 0.434 124 E N -0.267 119.794 120.200 -0.232 0.000 2.051 124 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 124 E C 1.951 178.481 176.600 -0.115 0.000 0.991 124 E CA 1.201 57.520 56.400 -0.136 0.000 0.799 124 E CB -0.096 29.554 29.700 -0.084 0.000 0.748 124 E HN 0.451 nan 8.360 nan 0.000 0.449 125 A N 0.976 123.730 122.820 -0.110 0.000 1.872 125 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 125 A C 2.165 179.718 177.584 -0.052 0.000 1.187 125 A CA 0.955 52.947 52.037 -0.074 0.000 0.614 125 A CB -0.423 18.541 19.000 -0.060 0.000 0.826 125 A HN 0.102 nan 8.150 nan 0.000 0.442 126 L N -0.799 120.402 121.223 -0.037 0.000 2.221 126 L HA 0.200 4.540 4.340 -0.000 0.000 0.202 126 L C 1.588 178.592 176.870 0.222 0.000 1.074 126 L CA 0.333 55.229 54.840 0.094 0.000 0.795 126 L CB -0.261 41.890 42.059 0.154 0.000 0.960 126 L HN 0.322 nan 8.230 nan 0.000 0.458 127 A N -0.212 122.673 122.820 0.109 0.000 2.537 127 A HA -0.052 4.268 4.320 -0.000 0.000 0.260 127 A C 0.645 178.401 177.584 0.286 0.000 1.082 127 A CA 0.015 52.192 52.037 0.233 0.000 0.765 127 A CB -0.357 18.681 19.000 0.064 0.000 1.019 127 A HN 0.238 nan 8.150 nan 0.000 0.507 128 F N 2.066 122.043 119.950 0.044 0.000 2.186 128 F HA 0.137 4.664 4.527 -0.000 0.000 0.299 128 F C 1.606 177.417 175.800 0.019 0.000 1.090 128 F CA 1.287 59.301 58.000 0.024 0.000 1.307 128 F CB -0.368 38.649 39.000 0.029 0.000 1.019 128 F HN 0.661 nan 8.300 nan 0.000 0.489 129 A N 0.000 122.953 122.820 0.222 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.112 52.037 0.125 0.000 0.836 129 A CB 0.000 19.068 19.000 0.113 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486