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 3nmt_1_A DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP FSTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.563 174.600 -0.062 0.000 1.055 13 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 13 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 14 E N 0.864 120.974 120.200 -0.149 0.000 2.021 14 E HA -0.085 3.573 4.350 -1.154 0.000 0.191 14 E C 1.758 178.273 176.600 -0.141 0.000 0.971 14 E CA 0.704 56.900 56.400 -0.340 0.000 0.825 14 E CB -0.453 28.981 29.700 -0.443 0.000 0.788 14 E HN 0.637 nan 8.360 nan 0.000 0.460 15 Q N 1.198 120.944 119.800 -0.089 0.000 2.156 15 Q HA -0.274 3.374 4.340 -1.154 0.000 0.211 15 Q C 1.772 177.786 176.000 0.024 0.000 0.995 15 Q CA 2.121 57.913 55.803 -0.019 0.000 0.877 15 Q CB -0.194 28.532 28.738 -0.020 0.000 0.920 15 Q HN 0.199 nan 8.270 nan 0.000 0.416 16 K N -0.517 119.894 120.400 0.019 0.000 2.360 16 K HA -0.060 3.568 4.320 -1.154 0.000 0.201 16 K C 1.885 178.526 176.600 0.068 0.000 1.046 16 K CA 1.458 57.767 56.287 0.036 0.000 0.945 16 K CB 0.110 32.625 32.500 0.025 0.000 0.750 16 K HN 0.308 nan 8.250 nan 0.000 0.464 17 T N 0.893 115.515 114.554 0.112 0.000 3.009 17 T HA 0.080 3.738 4.350 -1.154 0.000 0.258 17 T C 1.776 176.586 174.700 0.183 0.000 1.063 17 T CA 0.448 62.652 62.100 0.173 0.000 1.139 17 T CB 0.096 69.157 68.868 0.322 0.000 0.890 17 T HN 0.073 nan 8.240 nan 0.000 0.471 18 L N 0.737 122.075 121.223 0.190 0.000 2.095 18 L HA 0.065 3.712 4.340 -1.154 0.000 0.204 18 L C 2.686 179.634 176.870 0.129 0.000 1.080 18 L CA 1.093 56.042 54.840 0.181 0.000 0.759 18 L CB -0.536 41.626 42.059 0.172 0.000 0.914 18 L HN 0.222 nan 8.230 nan 0.000 0.439 19 E N 0.262 120.516 120.200 0.090 0.000 2.136 19 E HA -0.256 3.401 4.350 -1.154 0.000 0.202 19 E C -0.523 176.110 176.600 0.054 0.000 1.019 19 E CA 1.751 58.188 56.400 0.062 0.000 0.819 19 E CB -1.039 28.684 29.700 0.038 0.000 0.739 19 E HN 0.448 nan 8.360 nan 0.000 0.458 20 P HA -0.148 nan 4.420 nan 0.000 0.215 20 P C 1.539 178.859 177.300 0.034 0.000 1.153 20 P CA 1.036 64.151 63.100 0.025 0.000 0.853 20 P CB 0.047 31.765 31.700 0.031 0.000 0.788 21 V N -0.349 119.632 119.914 0.111 0.000 2.295 21 V HA -0.238 3.189 4.120 -1.154 0.000 0.246 21 V C 2.394 178.634 176.094 0.244 0.000 1.049 21 V CA 1.585 64.014 62.300 0.215 0.000 1.024 21 V CB -1.109 30.859 31.823 0.241 0.000 0.648 21 V HN 0.047 nan 8.190 nan 0.000 0.447 22 I N 0.271 120.983 120.570 0.235 0.000 2.091 22 I HA -0.352 3.126 4.170 -1.154 0.000 0.239 22 I C 2.666 178.837 176.117 0.090 0.000 1.061 22 I CA 2.425 63.874 61.300 0.248 0.000 1.317 22 I CB -0.552 37.536 38.000 0.146 0.000 1.031 22 I HN 0.352 nan 8.210 nan 0.000 0.401 23 K N 0.689 121.101 120.400 0.020 0.000 2.074 23 K HA -0.215 3.412 4.320 -1.154 0.000 0.209 23 K C 1.967 178.477 176.600 -0.149 0.000 1.048 23 K CA 2.303 58.556 56.287 -0.056 0.000 0.926 23 K CB -0.239 32.230 32.500 -0.052 0.000 0.713 23 K HN 0.268 nan 8.250 nan 0.000 0.444 24 T N -0.435 113.994 114.554 -0.208 0.000 2.777 24 T HA -0.089 3.569 4.350 -1.154 0.000 0.266 24 T C 1.111 175.437 174.700 -0.623 0.000 1.040 24 T CA 1.540 63.353 62.100 -0.477 0.000 1.141 24 T CB -0.197 68.259 68.868 -0.686 0.000 0.868 24 T HN 0.385 nan 8.240 nan 0.000 0.444 25 Y N -1.089 119.037 120.300 -0.290 0.000 2.701 25 Y HA 0.257 4.115 4.550 -1.153 0.000 0.275 25 Y C 1.307 176.886 175.900 -0.534 0.000 1.133 25 Y CA -0.295 57.541 58.100 -0.439 0.000 1.241 25 Y CB 0.345 38.497 38.460 -0.513 0.000 1.389 25 Y HN 0.163 nan 8.280 nan 0.000 0.486 26 H N 1.976 121.032 119.070 -0.023 0.000 2.768 26 H HA 0.330 4.194 4.556 -1.154 0.000 0.219 26 H C -0.604 174.601 175.328 -0.204 0.000 1.898 26 H CA 0.263 56.244 56.048 -0.112 0.000 1.313 26 H CB -0.342 29.426 29.762 0.010 0.000 1.701 26 H HN 0.366 nan 8.280 nan 0.000 0.534 27 Q N 1.313 120.890 119.800 -0.372 0.000 2.334 27 Q HA 0.290 3.938 4.340 -1.154 0.000 0.249 27 Q C -1.386 174.355 176.000 -0.431 0.000 0.909 27 Q CA -0.380 55.259 55.803 -0.274 0.000 0.823 27 Q CB 1.401 30.038 28.738 -0.169 0.000 1.353 27 Q HN 0.194 nan 8.270 nan 0.000 0.433 28 F N 0.439 120.359 119.950 -0.049 0.000 2.509 28 F HA 0.407 4.241 4.527 -1.156 0.000 0.334 28 F C 0.584 176.353 175.800 -0.051 0.000 1.060 28 F CA -0.907 57.059 58.000 -0.058 0.000 0.997 28 F CB 1.069 40.029 39.000 -0.067 0.000 1.271 28 F HN 0.349 nan 8.300 nan 0.000 0.488 29 E N 2.777 123.075 120.200 0.162 0.000 2.376 29 E HA 0.103 3.760 4.350 -1.154 0.000 0.266 29 E C -2.232 174.406 176.600 0.064 0.000 1.009 29 E CA -1.543 54.901 56.400 0.073 0.000 0.902 29 E CB -0.066 29.665 29.700 0.051 0.000 0.972 29 E HN 0.161 nan 8.360 nan 0.000 0.439 30 P HA 0.073 nan 4.420 nan 0.000 0.276 30 P C -1.055 176.253 177.300 0.013 0.000 1.230 30 P CA -0.039 63.074 63.100 0.022 0.000 0.776 30 P CB 0.822 32.530 31.700 0.013 0.000 0.888 31 D N 2.337 122.741 120.400 0.007 0.000 2.653 31 D HA 0.176 4.123 4.640 -1.154 0.000 0.258 31 D C -2.693 173.608 176.300 0.002 0.000 1.252 31 D CA -1.548 52.454 54.000 0.004 0.000 0.777 31 D CB 0.528 41.331 40.800 0.004 0.000 1.339 31 D HN -0.008 nan 8.370 nan 0.000 0.422 32 P HA 0.028 nan 4.420 nan 0.000 0.229 32 P C 1.271 178.574 177.300 0.005 0.000 1.160 32 P CA 1.450 64.552 63.100 0.004 0.000 0.777 32 P CB 0.182 31.884 31.700 0.004 0.000 0.814 33 T N -5.068 109.488 114.554 0.003 0.000 3.057 33 T HA 0.056 3.713 4.350 -1.154 0.000 0.254 33 T C 0.907 175.610 174.700 0.005 0.000 1.094 33 T CA 0.459 62.562 62.100 0.005 0.000 1.088 33 T CB -0.818 68.053 68.868 0.004 0.000 0.934 33 T HN 0.154 nan 8.240 nan 0.000 0.497 34 T N -1.053 113.500 114.554 -0.003 0.000 2.938 34 T HA 0.606 4.263 4.350 -1.154 0.000 0.285 34 T C -0.711 173.988 174.700 -0.002 0.000 1.028 34 T CA -1.021 61.072 62.100 -0.011 0.000 1.005 34 T CB 1.530 70.371 68.868 -0.046 0.000 1.157 34 T HN 0.256 nan 8.240 nan 0.000 0.550 35 C N 3.049 122.353 119.300 0.008 0.000 2.346 35 C HA 0.821 4.588 4.460 -1.154 0.000 0.326 35 C C 0.242 175.203 174.990 -0.047 0.000 1.224 35 C CA 0.054 59.092 59.018 0.033 0.000 1.408 35 C CB -0.423 27.393 27.740 0.126 0.000 2.089 35 C HN 1.236 nan 8.230 nan 0.000 0.456 36 T N 2.358 116.813 114.554 -0.164 0.000 2.942 36 T HA 0.879 4.537 4.350 -1.154 0.000 0.289 36 T C -0.432 173.985 174.700 -0.472 0.000 1.044 36 T CA -0.553 61.317 62.100 -0.383 0.000 1.023 36 T CB 1.781 70.540 68.868 -0.182 0.000 1.123 36 T HN 1.166 nan 8.240 nan 0.000 0.512 37 S N 0.566 115.860 115.700 -0.676 0.000 2.586 37 S HA 0.505 4.283 4.470 -1.154 0.000 0.277 37 S C -2.279 172.156 174.600 -0.275 0.000 1.131 37 S CA -0.968 56.974 58.200 -0.430 0.000 0.848 37 S CB 1.453 64.429 63.200 -0.372 0.000 1.091 37 S HN 0.991 nan 8.310 nan 0.000 0.453 38 L N 4.781 125.949 121.223 -0.091 0.000 2.343 38 L HA 0.641 4.288 4.340 -1.154 0.000 0.278 38 L C -1.563 175.308 176.870 0.002 0.000 0.996 38 L CA -0.537 54.283 54.840 -0.033 0.000 0.831 38 L CB 0.850 42.891 42.059 -0.031 0.000 1.232 38 L HN 0.785 nan 8.230 nan 0.000 0.413 39 I N 4.165 124.755 120.570 0.034 0.000 2.378 39 I HA 0.338 3.816 4.170 -1.154 0.000 0.291 39 I C 0.192 176.324 176.117 0.024 0.000 0.992 39 I CA -0.347 60.987 61.300 0.056 0.000 1.154 39 I CB 2.265 40.337 38.000 0.119 0.000 1.315 39 I HN 0.527 nan 8.210 nan 0.000 0.448 40 T N 4.556 119.123 114.554 0.022 0.000 2.943 40 T HA 0.522 4.179 4.350 -1.154 0.000 0.284 40 T C -0.581 174.140 174.700 0.036 0.000 1.015 40 T CA -0.653 61.459 62.100 0.021 0.000 1.042 40 T CB 1.714 70.592 68.868 0.017 0.000 1.055 40 T HN 0.475 nan 8.240 nan 0.000 0.500 41 Q N 0.983 120.808 119.800 0.043 0.000 2.313 41 Q HA 0.284 3.931 4.340 -1.154 0.000 0.255 41 Q C -1.446 174.581 176.000 0.046 0.000 0.944 41 Q CA -0.432 55.396 55.803 0.041 0.000 0.881 41 Q CB 1.153 29.919 28.738 0.046 0.000 1.375 41 Q HN 0.461 nan 8.270 nan 0.000 0.422 42 R N 4.035 124.546 120.500 0.019 0.000 2.265 42 R HA 0.514 4.161 4.340 -1.154 0.000 0.314 42 R C -0.456 175.834 176.300 -0.017 0.000 1.053 42 R CA -0.253 55.841 56.100 -0.009 0.000 0.931 42 R CB 0.620 30.852 30.300 -0.113 0.000 1.024 42 R HN 0.626 nan 8.270 nan 0.000 0.457 43 I N 3.106 123.682 120.570 0.010 0.000 2.436 43 I HA 0.175 3.652 4.170 -1.154 0.000 0.289 43 I C 0.354 176.485 176.117 0.023 0.000 1.010 43 I CA -0.707 60.612 61.300 0.033 0.000 1.098 43 I CB 1.858 39.891 38.000 0.055 0.000 1.266 43 I HN 0.411 nan 8.210 nan 0.000 0.434 44 H N 6.194 125.321 119.070 0.095 0.000 2.998 44 H HA 0.567 4.554 4.556 -0.948 0.000 0.241 44 H C -0.221 175.164 175.328 0.094 0.000 1.852 44 H CA -0.057 56.059 56.048 0.114 0.000 1.419 44 H CB 0.169 29.969 29.762 0.063 0.000 1.793 44 H HN 0.705 nan 8.280 nan 0.000 0.553 45 A N 2.743 125.659 122.820 0.161 0.000 2.610 45 A HA 0.519 4.147 4.320 -1.154 0.000 0.291 45 A C -2.923 174.708 177.584 0.078 0.000 1.086 45 A CA -1.642 50.460 52.037 0.109 0.000 0.677 45 A CB 1.605 20.654 19.000 0.081 0.000 1.278 45 A HN 0.092 nan 8.150 nan 0.000 0.414 46 P HA 0.342 nan 4.420 nan 0.000 0.272 46 P C 0.906 178.219 177.300 0.022 0.000 1.223 46 P CA 0.577 63.692 63.100 0.024 0.000 0.784 46 P CB 1.019 32.731 31.700 0.020 0.000 0.923 47 A N 2.305 125.119 122.820 -0.010 0.000 2.032 47 A HA -0.197 3.430 4.320 -1.154 0.000 0.221 47 A C 1.929 179.550 177.584 0.062 0.000 1.165 47 A CA 2.326 54.365 52.037 0.004 0.000 0.645 47 A CB -1.614 17.340 19.000 -0.076 0.000 0.807 47 A HN 0.608 nan 8.150 nan 0.000 0.453 48 S N -0.841 114.883 115.700 0.040 0.000 2.481 48 S HA -0.001 3.776 4.470 -1.154 0.000 0.231 48 S C 1.498 176.148 174.600 0.083 0.000 0.996 48 S CA 1.085 59.327 58.200 0.070 0.000 0.942 48 S CB -0.283 62.938 63.200 0.034 0.000 0.768 48 S HN 0.271 nan 8.310 nan 0.000 0.520 49 V N 1.038 120.989 119.914 0.063 0.000 2.685 49 V HA 0.029 3.456 4.120 -1.154 0.000 0.244 49 V C 2.460 178.579 176.094 0.041 0.000 1.054 49 V CA 0.806 63.135 62.300 0.049 0.000 1.076 49 V CB -0.421 31.426 31.823 0.040 0.000 0.725 49 V HN 0.396 nan 8.190 nan 0.000 0.467 50 V N -0.398 119.550 119.914 0.056 0.000 2.283 50 V HA -0.242 3.185 4.120 -1.154 0.000 0.243 50 V C 2.135 178.258 176.094 0.048 0.000 1.039 50 V CA 2.197 64.515 62.300 0.031 0.000 1.016 50 V CB -0.774 31.078 31.823 0.049 0.000 0.650 50 V HN 0.757 nan 8.190 nan 0.000 0.449 51 W N 2.866 124.127 121.300 -0.064 0.000 2.302 51 W HA -0.199 3.764 4.660 -1.161 0.000 0.320 51 W C -0.410 176.078 176.519 -0.052 0.000 1.241 51 W CA 2.554 59.863 57.345 -0.059 0.000 1.264 51 W CB -1.518 27.909 29.460 -0.055 0.000 1.154 51 W HN 0.311 nan 8.180 nan 0.000 0.483 52 P HA -0.190 nan 4.420 nan 0.000 0.220 52 P C 1.901 179.031 177.300 -0.283 0.000 1.148 52 P CA 1.567 64.481 63.100 -0.310 0.000 0.803 52 P CB -0.458 31.187 31.700 -0.091 0.000 0.782 53 L N -1.142 119.956 121.223 -0.209 0.000 2.131 53 L HA -0.119 3.528 4.340 -1.154 0.000 0.210 53 L C 2.686 179.412 176.870 -0.240 0.000 1.092 53 L CA 1.275 56.002 54.840 -0.189 0.000 0.759 53 L CB -0.573 41.368 42.059 -0.197 0.000 0.903 53 L HN -0.113 nan 8.230 nan 0.000 0.435 54 I N -1.235 119.120 120.570 -0.358 0.000 2.339 54 I HA -0.171 3.306 4.170 -1.154 0.000 0.245 54 I C 2.663 178.541 176.117 -0.397 0.000 1.096 54 I CA 0.373 61.487 61.300 -0.309 0.000 1.408 54 I CB -0.131 37.699 38.000 -0.285 0.000 1.092 54 I HN 0.112 nan 8.210 nan 0.000 0.423 55 R N 1.857 121.866 120.500 -0.818 0.000 2.117 55 R HA -0.163 3.484 4.340 -1.154 0.000 0.243 55 R C 1.265 177.380 176.300 -0.310 0.000 1.143 55 R CA 1.075 56.730 56.100 -0.742 0.000 0.968 55 R CB -0.509 29.173 30.300 -1.031 0.000 0.863 55 R HN 0.032 nan 8.270 nan 0.000 0.444 56 R N 0.787 121.132 120.500 -0.259 0.000 2.488 56 R HA -0.046 3.602 4.340 -1.154 0.000 0.306 56 R C 0.442 176.702 176.300 -0.067 0.000 1.271 56 R CA 0.077 56.076 56.100 -0.168 0.000 1.022 56 R CB -0.911 29.237 30.300 -0.253 0.000 1.054 56 R HN 0.212 nan 8.270 nan 0.000 0.500 57 F N 2.575 122.419 119.950 -0.176 0.000 2.234 57 F HA -0.130 3.703 4.527 -1.156 0.000 0.299 57 F C 1.450 177.164 175.800 -0.145 0.000 1.087 57 F CA 1.906 59.813 58.000 -0.154 0.000 1.340 57 F CB 0.167 39.097 39.000 -0.117 0.000 1.031 57 F HN 0.699 nan 8.300 nan 0.000 0.500 58 D N -1.504 118.826 120.400 -0.117 0.000 2.349 58 D HA -0.088 3.859 4.640 -1.154 0.000 0.224 58 D C 0.295 176.478 176.300 -0.195 0.000 1.029 58 D CA 0.408 54.296 54.000 -0.186 0.000 0.879 58 D CB -1.196 39.556 40.800 -0.081 0.000 0.906 58 D HN 0.363 nan 8.370 nan 0.000 0.528 59 N N 0.479 119.061 118.700 -0.196 0.000 2.660 59 N HA 0.171 4.218 4.740 -1.154 0.000 0.316 59 N C -1.911 173.516 175.510 -0.140 0.000 1.774 59 N CA -1.278 51.680 53.050 -0.154 0.000 0.946 59 N CB 1.178 39.566 38.487 -0.166 0.000 1.322 59 N HN -0.035 nan 8.380 nan 0.000 0.492 60 P HA -0.146 nan 4.420 nan 0.000 0.225 60 P C 0.809 177.902 177.300 -0.345 0.000 1.156 60 P CA 0.964 63.859 63.100 -0.343 0.000 0.787 60 P CB 0.253 31.695 31.700 -0.429 0.000 0.802 61 E N 0.236 120.323 120.200 -0.189 0.000 2.463 61 E HA -0.165 3.492 4.350 -1.154 0.000 0.201 61 E C 1.736 178.319 176.600 -0.029 0.000 1.045 61 E CA 0.451 56.787 56.400 -0.107 0.000 0.872 61 E CB -0.564 29.098 29.700 -0.062 0.000 0.797 61 E HN 0.160 nan 8.360 nan 0.000 0.538 62 R N 0.415 120.914 120.500 -0.001 0.000 2.235 62 R HA -0.099 3.548 4.340 -1.154 0.000 0.213 62 R C 0.656 177.056 176.300 0.167 0.000 1.059 62 R CA 1.179 57.340 56.100 0.101 0.000 0.997 62 R CB -0.049 30.333 30.300 0.136 0.000 0.884 62 R HN 0.523 nan 8.270 nan 0.000 0.462 63 Y N -2.885 117.384 120.300 -0.050 0.000 2.810 63 Y HA 0.462 4.323 4.550 -1.147 0.000 0.244 63 Y C -0.932 174.879 175.900 -0.148 0.000 1.092 63 Y CA -0.858 57.177 58.100 -0.109 0.000 1.130 63 Y CB 0.121 38.531 38.460 -0.083 0.000 1.219 63 Y HN -0.322 nan 8.280 nan 0.000 0.616 64 K N 1.311 121.492 120.400 -0.365 0.000 2.803 64 K HA 0.244 3.871 4.320 -1.154 0.000 0.229 64 K C -0.593 175.908 176.600 -0.164 0.000 1.084 64 K CA -0.388 55.690 56.287 -0.349 0.000 1.063 64 K CB 0.262 32.497 32.500 -0.442 0.000 1.254 64 K HN 0.533 nan 8.250 nan 0.000 0.551 65 H N 0.612 119.488 119.070 -0.323 0.000 2.545 65 H HA -0.011 3.854 4.556 -1.152 0.000 0.282 65 H C 0.757 175.955 175.328 -0.218 0.000 1.020 65 H CA 0.790 56.665 56.048 -0.290 0.000 1.243 65 H CB 0.093 29.657 29.762 -0.330 0.000 1.377 65 H HN 0.448 nan 8.280 nan 0.000 0.581 66 F N 0.608 120.611 119.950 0.089 0.000 2.771 66 F HA -0.007 3.828 4.527 -1.153 0.000 0.299 66 F C 0.459 176.274 175.800 0.026 0.000 1.177 66 F CA -0.318 57.719 58.000 0.061 0.000 1.450 66 F CB 0.439 39.517 39.000 0.130 0.000 1.114 66 F HN -0.107 nan 8.300 nan 0.000 0.587 67 V N 1.009 121.000 119.914 0.129 0.000 2.333 67 V HA 0.065 3.492 4.120 -1.154 0.000 0.274 67 V C 0.989 177.092 176.094 0.014 0.000 1.028 67 V CA -0.657 61.672 62.300 0.047 0.000 0.851 67 V CB 1.369 33.171 31.823 -0.034 0.000 1.000 67 V HN 0.126 nan 8.190 nan 0.000 0.456 68 K N 4.597 125.003 120.400 0.010 0.000 2.007 68 K HA 0.117 3.745 4.320 -1.154 0.000 0.206 68 K C 0.824 177.409 176.600 -0.025 0.000 1.047 68 K CA 1.189 57.470 56.287 -0.011 0.000 0.937 68 K CB 0.294 32.787 32.500 -0.012 0.000 0.718 68 K HN 0.602 nan 8.250 nan 0.000 0.438 69 R N -1.599 118.882 120.500 -0.031 0.000 2.734 69 R HA 0.375 4.022 4.340 -1.154 0.000 0.271 69 R C -1.861 174.404 176.300 -0.059 0.000 1.021 69 R CA -0.859 55.217 56.100 -0.041 0.000 0.893 69 R CB 2.166 32.447 30.300 -0.032 0.000 1.244 69 R HN 0.249 nan 8.270 nan 0.000 0.464 70 C N 1.409 120.666 119.300 -0.072 0.000 2.985 70 C HA 0.804 4.571 4.460 -1.154 0.000 0.314 70 C C -1.431 173.507 174.990 -0.087 0.000 1.215 70 C CA -0.437 58.520 59.018 -0.102 0.000 1.414 70 C CB 1.499 29.144 27.740 -0.158 0.000 1.842 70 C HN 1.012 nan 8.230 nan 0.000 0.477 71 R N 3.623 124.072 120.500 -0.085 0.000 2.733 71 R HA 0.746 4.394 4.340 -1.154 0.000 0.272 71 R C -2.171 174.096 176.300 -0.055 0.000 1.029 71 R CA -0.827 55.236 56.100 -0.061 0.000 0.888 71 R CB 0.681 30.961 30.300 -0.033 0.000 1.251 71 R HN 0.437 nan 8.270 nan 0.000 0.464 72 L N 2.130 123.339 121.223 -0.024 0.000 2.326 72 L HA 0.368 4.015 4.340 -1.154 0.000 0.278 72 L C 1.009 177.891 176.870 0.020 0.000 1.092 72 L CA -0.311 54.536 54.840 0.012 0.000 0.810 72 L CB 1.321 43.404 42.059 0.040 0.000 1.153 72 L HN 0.793 nan 8.230 nan 0.000 0.439 73 I N -1.271 119.320 120.570 0.035 0.000 4.154 73 I HA 0.398 3.875 4.170 -1.154 0.000 0.334 73 I C 0.240 176.382 176.117 0.042 0.000 1.371 73 I CA 0.004 61.323 61.300 0.032 0.000 1.110 73 I CB 0.730 38.748 38.000 0.029 0.000 1.085 73 I HN 0.489 nan 8.210 nan 0.000 0.398 74 S N 0.828 116.561 115.700 0.056 0.000 2.582 74 S HA 0.636 4.413 4.470 -1.154 0.000 0.287 74 S C -0.318 174.320 174.600 0.064 0.000 1.146 74 S CA 0.322 58.555 58.200 0.055 0.000 0.941 74 S CB 0.791 64.026 63.200 0.059 0.000 1.115 74 S HN 1.324 nan 8.310 nan 0.000 0.458 75 G N 3.870 112.698 108.800 0.046 0.000 2.710 75 G HA2 -0.042 3.226 3.960 -1.154 0.000 0.668 75 G HA3 -0.042 3.226 3.960 -1.154 0.000 0.668 75 G C -0.449 174.476 174.900 0.043 0.000 1.320 75 G CA 0.209 45.333 45.100 0.041 0.000 0.860 75 G HN 0.660 nan 8.290 nan 0.000 0.538 76 D N -0.030 120.390 120.400 0.034 0.000 2.479 76 D HA 0.383 4.330 4.640 -1.154 0.000 0.221 76 D C 1.714 178.036 176.300 0.037 0.000 1.104 76 D CA 1.622 55.641 54.000 0.032 0.000 0.849 76 D CB 0.854 41.666 40.800 0.020 0.000 1.072 76 D HN 1.804 nan 8.370 nan 0.000 0.502 77 G N 0.872 109.694 108.800 0.037 0.000 2.789 77 G HA2 -0.110 3.157 3.960 -1.154 0.000 0.218 77 G HA3 -0.110 3.157 3.960 -1.154 0.000 0.218 77 G C -0.281 174.604 174.900 -0.026 0.000 0.980 77 G CA -0.480 44.647 45.100 0.046 0.000 0.848 77 G HN 0.003 nan 8.290 nan 0.000 0.591 78 D N -0.096 120.273 120.400 -0.052 0.000 2.569 78 D HA 0.540 4.487 4.640 -1.154 0.000 0.266 78 D C 0.980 177.196 176.300 -0.140 0.000 1.164 78 D CA -0.507 53.440 54.000 -0.089 0.000 1.071 78 D CB 1.358 42.129 40.800 -0.048 0.000 1.183 78 D HN 0.020 nan 8.370 nan 0.000 0.613 79 V N 0.420 120.258 119.914 -0.126 0.000 2.681 79 V HA 0.268 3.696 4.120 -1.154 0.000 0.306 79 V C 1.619 177.667 176.094 -0.075 0.000 1.077 79 V CA 1.780 64.011 62.300 -0.115 0.000 1.224 79 V CB 0.213 32.003 31.823 -0.056 0.000 0.879 79 V HN 0.958 nan 8.190 nan 0.000 0.494 80 G N 3.514 112.270 108.800 -0.074 0.000 2.254 80 G HA2 -0.235 3.032 3.960 -1.154 0.000 0.225 80 G HA3 -0.235 3.032 3.960 -1.154 0.000 0.225 80 G C 0.413 175.309 174.900 -0.007 0.000 1.003 80 G CA 0.094 45.183 45.100 -0.019 0.000 0.622 80 G HN 0.789 nan 8.290 nan 0.000 0.507 81 S N -0.111 115.561 115.700 -0.047 0.000 2.568 81 S HA 0.504 4.282 4.470 -1.154 0.000 0.282 81 S C 0.317 175.016 174.600 0.164 0.000 1.338 81 S CA 0.315 58.541 58.200 0.044 0.000 1.045 81 S CB 1.900 65.140 63.200 0.068 0.000 0.873 81 S HN 0.923 nan 8.310 nan 0.000 0.516 82 V N 3.652 123.700 119.914 0.223 0.000 2.656 82 V HA 0.592 4.019 4.120 -1.154 0.000 0.307 82 V C -0.085 176.126 176.094 0.196 0.000 1.051 82 V CA -0.984 61.471 62.300 0.258 0.000 0.893 82 V CB 1.772 33.685 31.823 0.150 0.000 0.999 82 V HN 0.936 nan 8.190 nan 0.000 0.426 83 R N 2.196 122.769 120.500 0.122 0.000 2.740 83 R HA 0.762 4.410 4.340 -1.154 0.000 0.282 83 R C -0.835 175.427 176.300 -0.063 0.000 0.969 83 R CA -0.784 55.277 56.100 -0.065 0.000 0.918 83 R CB 2.603 32.684 30.300 -0.365 0.000 1.175 83 R HN 0.722 nan 8.270 nan 0.000 0.464 84 E N 2.636 122.797 120.200 -0.065 0.000 2.133 84 E HA 0.280 3.937 4.350 -1.154 0.000 0.274 84 E C -1.299 175.255 176.600 -0.077 0.000 0.930 84 E CA -0.878 55.492 56.400 -0.049 0.000 0.770 84 E CB 1.813 31.500 29.700 -0.022 0.000 1.104 84 E HN 0.434 nan 8.360 nan 0.000 0.403 85 V N 4.438 124.307 119.914 -0.076 0.000 2.357 85 V HA 0.269 3.696 4.120 -1.154 0.000 0.284 85 V C -0.088 175.983 176.094 -0.038 0.000 1.018 85 V CA -0.610 61.642 62.300 -0.080 0.000 0.841 85 V CB 1.707 33.467 31.823 -0.105 0.000 0.991 85 V HN 0.722 nan 8.190 nan 0.000 0.437 86 T N 4.857 119.393 114.554 -0.031 0.000 2.799 86 T HA 0.565 4.223 4.350 -1.154 0.000 0.286 86 T C -0.042 174.658 174.700 0.001 0.000 0.973 86 T CA -0.277 61.814 62.100 -0.015 0.000 1.035 86 T CB 1.580 70.436 68.868 -0.020 0.000 0.932 86 T HN 0.348 nan 8.240 nan 0.000 0.469 87 V N 4.556 124.474 119.914 0.007 0.000 2.837 87 V HA 0.506 3.933 4.120 -1.154 0.000 0.310 87 V C 0.759 176.837 176.094 -0.026 0.000 1.059 87 V CA -1.103 61.207 62.300 0.018 0.000 1.004 87 V CB 1.329 33.144 31.823 -0.014 0.000 1.045 87 V HN 0.835 nan 8.190 nan 0.000 0.465 88 I N 0.721 121.286 120.570 -0.008 0.000 3.079 88 I HA 0.489 3.966 4.170 -1.154 0.000 0.295 88 I C 0.749 176.822 176.117 -0.073 0.000 1.094 88 I CA -0.267 61.022 61.300 -0.018 0.000 1.295 88 I CB 0.898 38.919 38.000 0.034 0.000 1.443 88 I HN 0.717 nan 8.210 nan 0.000 0.607 89 S N 1.753 117.419 115.700 -0.056 0.000 2.579 89 S HA 0.546 4.323 4.470 -1.154 0.000 0.275 89 S C 0.869 175.418 174.600 -0.086 0.000 1.345 89 S CA -0.029 58.127 58.200 -0.074 0.000 1.031 89 S CB 0.943 64.115 63.200 -0.047 0.000 0.892 89 S HN 1.630 nan 8.310 nan 0.000 0.529 90 G N 0.480 109.213 108.800 -0.111 0.000 2.339 90 G HA2 -0.168 3.099 3.960 -1.154 0.000 0.209 90 G HA3 -0.168 3.099 3.960 -1.154 0.000 0.209 90 G C -0.126 174.666 174.900 -0.180 0.000 1.015 90 G CA -0.119 44.917 45.100 -0.106 0.000 0.635 90 G HN 0.625 nan 8.290 nan 0.000 0.499 91 L N 2.138 123.168 121.223 -0.322 0.000 2.439 91 L HA 0.409 4.056 4.340 -1.154 0.000 0.261 91 L C -0.384 176.233 176.870 -0.421 0.000 1.153 91 L CA -1.085 53.435 54.840 -0.534 0.000 0.808 91 L CB 0.263 41.646 42.059 -1.126 0.000 1.126 91 L HN 0.111 nan 8.230 nan 0.000 0.460 92 P HA 0.028 nan 4.420 nan 0.000 0.245 92 P C -0.230 177.097 177.300 0.046 0.000 1.206 92 P CA 0.402 63.429 63.100 -0.122 0.000 0.781 92 P CB 0.186 31.823 31.700 -0.105 0.000 0.994 93 F N -1.501 118.479 119.950 0.049 0.000 2.470 93 F HA 0.795 4.629 4.527 -1.155 0.000 0.329 93 F C 0.518 176.277 175.800 -0.068 0.000 1.072 93 F CA -1.234 56.824 58.000 0.097 0.000 0.989 93 F CB 0.597 39.573 39.000 -0.040 0.000 1.193 93 F HN -0.336 nan 8.300 nan 0.000 0.481 94 S N -0.393 115.238 115.700 -0.115 0.000 2.841 94 S HA 0.421 4.199 4.470 -1.154 0.000 0.274 94 S C -0.182 174.358 174.600 -0.100 0.000 1.044 94 S CA -0.335 57.814 58.200 -0.085 0.000 0.952 94 S CB 1.123 64.335 63.200 0.021 0.000 1.331 94 S HN 1.022 nan 8.310 nan 0.000 0.610 95 T N 1.252 115.771 114.554 -0.058 0.000 2.836 95 T HA 0.209 3.866 4.350 -1.154 0.000 0.343 95 T C -0.368 174.291 174.700 -0.070 0.000 1.081 95 T CA 0.932 63.008 62.100 -0.040 0.000 1.126 95 T CB -0.256 68.601 68.868 -0.018 0.000 1.060 95 T HN 0.585 nan 8.240 nan 0.000 0.536 96 S N 1.068 116.744 115.700 -0.041 0.000 2.548 96 S HA 0.548 4.325 4.470 -1.154 0.000 0.278 96 S C -1.283 173.311 174.600 -0.010 0.000 1.150 96 S CA -0.713 57.464 58.200 -0.039 0.000 0.907 96 S CB 1.599 64.764 63.200 -0.059 0.000 1.108 96 S HN 0.891 nan 8.310 nan 0.000 0.459 97 T N 3.503 118.073 114.554 0.026 0.000 2.812 97 T HA 0.622 4.280 4.350 -1.154 0.000 0.282 97 T C -0.916 173.850 174.700 0.109 0.000 0.990 97 T CA -0.700 61.430 62.100 0.050 0.000 0.960 97 T CB 1.439 70.342 68.868 0.058 0.000 0.948 97 T HN 0.611 nan 8.240 nan 0.000 0.438 98 E N 1.482 121.762 120.200 0.134 0.000 2.288 98 E HA 0.596 4.253 4.350 -1.154 0.000 0.268 98 E C -0.592 176.256 176.600 0.413 0.000 0.885 98 E CA -0.974 55.597 56.400 0.284 0.000 0.767 98 E CB 2.558 32.394 29.700 0.225 0.000 1.220 98 E HN 0.416 nan 8.360 nan 0.000 0.427 99 R N 2.826 123.606 120.500 0.466 0.000 2.686 99 R HA 0.410 4.058 4.340 -1.154 0.000 0.286 99 R C -1.237 175.206 176.300 0.238 0.000 0.969 99 R CA -0.688 55.613 56.100 0.335 0.000 0.898 99 R CB 1.064 31.481 30.300 0.195 0.000 1.183 99 R HN 0.512 nan 8.270 nan 0.000 0.456 100 L N 4.742 125.855 121.223 -0.185 0.000 2.342 100 L HA 0.136 3.783 4.340 -1.154 0.000 0.285 100 L C 0.623 177.447 176.870 -0.076 0.000 1.095 100 L CA -0.006 54.591 54.840 -0.406 0.000 0.843 100 L CB 0.963 42.477 42.059 -0.909 0.000 1.201 100 L HN 0.832 nan 8.230 nan 0.000 0.445 101 E N 4.105 124.354 120.200 0.083 0.000 2.140 101 E HA 0.047 3.705 4.350 -1.154 0.000 0.191 101 E C -0.474 176.255 176.600 0.216 0.000 0.973 101 E CA 0.663 57.146 56.400 0.137 0.000 0.829 101 E CB 0.586 30.385 29.700 0.166 0.000 0.781 101 E HN 0.426 nan 8.360 nan 0.000 0.466 102 F N -0.231 119.740 119.950 0.034 0.000 2.641 102 F HA 0.392 4.225 4.527 -1.156 0.000 0.308 102 F C -1.678 174.160 175.800 0.063 0.000 1.105 102 F CA -0.992 57.035 58.000 0.044 0.000 0.964 102 F CB 1.534 40.569 39.000 0.058 0.000 1.294 102 F HN -0.371 nan 8.300 nan 0.000 0.442 103 V N 3.978 123.278 119.914 -1.024 0.000 2.777 103 V HA 0.405 3.833 4.120 -1.154 0.000 0.306 103 V C -1.807 173.791 176.094 -0.826 0.000 1.112 103 V CA -0.739 61.187 62.300 -0.623 0.000 0.917 103 V CB 1.919 33.603 31.823 -0.231 0.000 1.018 103 V HN 0.697 nan 8.190 nan 0.000 0.426 104 D N 2.484 122.617 120.400 -0.445 0.000 2.358 104 D HA 0.275 4.222 4.640 -1.154 0.000 0.253 104 D C 0.392 176.575 176.300 -0.196 0.000 1.288 104 D CA -0.252 53.594 54.000 -0.256 0.000 0.950 104 D CB 1.618 42.360 40.800 -0.097 0.000 1.197 104 D HN 0.610 nan 8.370 nan 0.000 0.550 105 D N 1.771 122.106 120.400 -0.109 0.000 2.263 105 D HA -0.137 3.811 4.640 -1.154 0.000 0.208 105 D C 0.606 176.680 176.300 -0.378 0.000 0.971 105 D CA 0.749 54.657 54.000 -0.153 0.000 0.867 105 D CB 0.698 41.528 40.800 0.049 0.000 0.929 105 D HN 0.441 nan 8.370 nan 0.000 0.492 106 D N 0.160 120.387 120.400 -0.287 0.000 2.149 106 D HA -0.056 3.891 4.640 -1.154 0.000 0.206 106 D C 1.497 177.495 176.300 -0.503 0.000 0.967 106 D CA 0.924 54.706 54.000 -0.363 0.000 0.848 106 D CB -0.222 40.382 40.800 -0.328 0.000 0.998 106 D HN 0.350 nan 8.370 nan 0.000 0.474 107 H N -0.144 118.757 119.070 -0.282 0.000 2.539 107 H HA 0.336 4.198 4.556 -1.157 0.000 0.267 107 H C -0.201 174.831 175.328 -0.493 0.000 0.982 107 H CA -0.001 55.870 56.048 -0.295 0.000 1.146 107 H CB 0.136 29.804 29.762 -0.156 0.000 1.382 107 H HN -0.102 nan 8.280 nan 0.000 0.577 108 R N 0.048 120.105 120.500 -0.738 0.000 3.084 108 R HA -0.108 3.539 4.340 -1.154 0.000 0.258 108 R C -1.446 174.436 176.300 -0.696 0.000 0.914 108 R CA 0.184 55.466 56.100 -1.363 0.000 0.646 108 R CB -2.024 27.698 30.300 -0.964 0.000 1.330 108 R HN 0.062 nan 8.270 nan 0.000 0.465 109 V N 2.125 121.778 119.914 -0.435 0.000 2.686 109 V HA 0.636 4.063 4.120 -1.154 0.000 0.306 109 V C -0.178 176.068 176.094 0.253 0.000 1.065 109 V CA -0.830 61.427 62.300 -0.072 0.000 0.894 109 V CB 2.323 33.896 31.823 -0.416 0.000 1.004 109 V HN 0.347 nan 8.190 nan 0.000 0.424 110 L N 3.157 124.593 121.223 0.355 0.000 2.431 110 L HA 0.884 4.531 4.340 -1.154 0.000 0.266 110 L C -0.620 176.459 176.870 0.348 0.000 0.978 110 L CA 0.073 55.112 54.840 0.331 0.000 0.822 110 L CB 2.297 44.533 42.059 0.295 0.000 1.310 110 L HN 0.740 nan 8.230 nan 0.000 0.409 111 S N 3.520 119.432 115.700 0.353 0.000 2.541 111 S HA 0.831 4.608 4.470 -1.154 0.000 0.280 111 S C -1.230 173.591 174.600 0.368 0.000 1.112 111 S CA -0.466 57.938 58.200 0.340 0.000 0.925 111 S CB 1.219 64.601 63.200 0.302 0.000 1.067 111 S HN 0.532 nan 8.310 nan 0.000 0.479 112 F N 2.400 122.486 119.950 0.226 0.000 2.645 112 F HA 0.858 4.691 4.527 -1.157 0.000 0.310 112 F C -0.874 175.063 175.800 0.229 0.000 1.102 112 F CA -1.115 57.020 58.000 0.225 0.000 0.952 112 F CB 1.197 40.406 39.000 0.348 0.000 1.326 112 F HN 0.728 nan 8.300 nan 0.000 0.456 113 R N 1.471 122.103 120.500 0.221 0.000 2.795 113 R HA 0.817 4.464 4.340 -1.154 0.000 0.275 113 R C -1.944 174.534 176.300 0.297 0.000 0.981 113 R CA -1.108 55.066 56.100 0.122 0.000 0.917 113 R CB 1.854 32.207 30.300 0.087 0.000 1.202 113 R HN 0.593 nan 8.270 nan 0.000 0.469 114 V N 2.147 122.222 119.914 0.267 0.000 2.715 114 V HA 0.289 3.717 4.120 -1.154 0.000 0.299 114 V C 0.517 176.707 176.094 0.159 0.000 1.054 114 V CA -0.358 62.079 62.300 0.229 0.000 1.077 114 V CB 1.029 32.963 31.823 0.185 0.000 0.972 114 V HN 0.639 nan 8.190 nan 0.000 0.484 115 V N 1.503 121.500 119.914 0.138 0.000 2.962 115 V HA 1.068 4.496 4.120 -1.154 0.000 0.313 115 V C 0.397 176.543 176.094 0.085 0.000 1.099 115 V CA 0.075 62.440 62.300 0.107 0.000 0.971 115 V CB 0.904 32.793 31.823 0.110 0.000 1.028 115 V HN 1.634 nan 8.190 nan 0.000 0.430 116 G N 1.493 110.337 108.800 0.072 0.000 2.633 116 G HA2 0.335 3.602 3.960 -1.154 0.000 0.263 116 G HA3 0.335 3.602 3.960 -1.154 0.000 0.263 116 G C 1.001 175.940 174.900 0.066 0.000 1.310 116 G CA 0.410 45.547 45.100 0.062 0.000 0.914 116 G HN 3.254 nan 8.290 nan 0.000 0.569 117 G N -2.029 106.809 108.800 0.063 0.000 2.880 117 G HA2 0.232 3.499 3.960 -1.154 0.000 0.617 117 G HA3 0.232 3.500 3.960 -1.154 0.000 0.617 117 G C -0.120 174.829 174.900 0.082 0.000 1.493 117 G CA 0.967 46.112 45.100 0.077 0.000 0.916 117 G HN 1.599 nan 8.290 nan 0.000 0.553 118 E N -0.239 120.022 120.200 0.101 0.000 3.385 118 E HA 0.345 4.002 4.350 -1.154 0.000 0.206 118 E C 0.299 176.943 176.600 0.074 0.000 0.997 118 E CA -0.300 56.143 56.400 0.071 0.000 1.278 118 E CB 0.277 30.000 29.700 0.038 0.000 1.165 118 E HN 0.632 nan 8.360 nan 0.000 0.452 119 H N -0.411 118.670 119.070 0.019 0.000 2.505 119 H HA 0.299 4.162 4.556 -1.154 0.000 0.358 119 H C 1.469 176.800 175.328 0.005 0.000 1.304 119 H CA -0.123 55.935 56.048 0.017 0.000 1.393 119 H CB 1.007 30.786 29.762 0.029 0.000 1.591 119 H HN -0.003 nan 8.280 nan 0.000 0.595 120 R N 0.564 121.045 120.500 -0.030 0.000 2.083 120 R HA -0.030 3.617 4.340 -1.154 0.000 0.237 120 R C -0.157 176.155 176.300 0.020 0.000 1.137 120 R CA 1.165 57.243 56.100 -0.037 0.000 0.951 120 R CB -0.268 29.992 30.300 -0.065 0.000 0.851 120 R HN 0.437 nan 8.270 nan 0.000 0.434 121 L N 2.414 123.675 121.223 0.063 0.000 2.260 121 L HA 0.273 3.920 4.340 -1.154 0.000 0.289 121 L C -0.375 176.542 176.870 0.079 0.000 1.057 121 L CA -0.249 54.626 54.840 0.059 0.000 0.811 121 L CB 1.500 43.580 42.059 0.036 0.000 1.184 121 L HN 0.122 nan 8.230 nan 0.000 0.429 122 K N 2.661 123.106 120.400 0.076 0.000 2.221 122 K HA 0.397 4.025 4.320 -1.154 0.000 0.243 122 K C -0.088 176.560 176.600 0.079 0.000 0.968 122 K CA -0.940 55.392 56.287 0.076 0.000 0.846 122 K CB 1.617 34.148 32.500 0.052 0.000 1.141 122 K HN 0.490 nan 8.250 nan 0.000 0.434 123 N N 0.666 119.411 118.700 0.074 0.000 2.740 123 N HA -0.272 3.775 4.740 -1.154 0.000 0.248 123 N C -1.272 174.251 175.510 0.023 0.000 1.062 123 N CA 0.344 53.420 53.050 0.043 0.000 0.704 123 N CB -1.252 37.242 38.487 0.011 0.000 0.968 123 N HN 0.461 nan 8.380 nan 0.000 0.547 124 Y N 1.763 122.035 120.300 -0.047 0.000 2.436 124 Y HA 0.233 4.089 4.550 -1.156 0.000 0.336 124 Y C 0.117 175.943 175.900 -0.124 0.000 1.049 124 Y CA 0.203 58.250 58.100 -0.088 0.000 1.294 124 Y CB 0.538 38.947 38.460 -0.084 0.000 1.179 124 Y HN -0.049 nan 8.280 nan 0.000 0.520 125 K N 4.599 124.569 120.400 -0.717 0.000 2.443 125 K HA 0.426 4.053 4.320 -1.154 0.000 0.252 125 K C -1.176 175.030 176.600 -0.657 0.000 0.933 125 K CA -0.908 55.073 56.287 -0.511 0.000 0.792 125 K CB 2.089 34.454 32.500 -0.226 0.000 1.185 125 K HN 0.531 nan 8.250 nan 0.000 0.425 126 S N 1.806 117.193 115.700 -0.520 0.000 2.503 126 S HA 0.644 4.422 4.470 -1.154 0.000 0.301 126 S C -1.160 173.465 174.600 0.042 0.000 1.087 126 S CA -0.608 57.432 58.200 -0.267 0.000 1.042 126 S CB 1.190 64.128 63.200 -0.436 0.000 1.043 126 S HN 0.282 nan 8.310 nan 0.000 0.489 127 V N 3.802 123.867 119.914 0.251 0.000 2.569 127 V HA 0.518 3.946 4.120 -1.154 0.000 0.301 127 V C -0.495 175.832 176.094 0.389 0.000 1.044 127 V CA -0.594 61.868 62.300 0.271 0.000 0.874 127 V CB 1.883 33.796 31.823 0.150 0.000 1.002 127 V HN 0.937 nan 8.190 nan 0.000 0.424 128 T N 3.379 118.154 114.554 0.368 0.000 2.841 128 T HA 0.685 4.342 4.350 -1.154 0.000 0.283 128 T C -0.285 174.625 174.700 0.351 0.000 1.000 128 T CA -0.525 61.813 62.100 0.396 0.000 0.977 128 T CB 1.706 70.786 68.868 0.353 0.000 0.979 128 T HN 0.875 nan 8.240 nan 0.000 0.446 129 S N 1.469 117.380 115.700 0.353 0.000 2.536 129 S HA 0.796 4.574 4.470 -1.154 0.000 0.287 129 S C -1.056 173.639 174.600 0.158 0.000 1.101 129 S CA -0.709 57.615 58.200 0.207 0.000 0.950 129 S CB 1.467 64.820 63.200 0.255 0.000 1.056 129 S HN 0.428 nan 8.310 nan 0.000 0.481 130 V N 2.874 122.831 119.914 0.071 0.000 2.444 130 V HA 0.555 3.982 4.120 -1.154 0.000 0.294 130 V C -1.005 175.044 176.094 -0.075 0.000 1.022 130 V CA -0.724 61.602 62.300 0.045 0.000 0.850 130 V CB 1.167 33.063 31.823 0.123 0.000 0.992 130 V HN 0.976 nan 8.190 nan 0.000 0.426 131 N N 2.744 121.392 118.700 -0.087 0.000 2.352 131 N HA 0.449 4.497 4.740 -1.154 0.000 0.291 131 N C -0.952 174.306 175.510 -0.419 0.000 1.040 131 N CA -0.707 52.189 53.050 -0.257 0.000 0.864 131 N CB 2.393 40.757 38.487 -0.204 0.000 1.440 131 N HN 0.745 nan 8.380 nan 0.000 0.483 132 E N 1.520 121.390 120.200 -0.551 0.000 2.277 132 E HA 0.470 4.128 4.350 -1.154 0.000 0.274 132 E C -1.221 174.838 176.600 -0.902 0.000 1.022 132 E CA -0.364 55.719 56.400 -0.528 0.000 0.853 132 E CB 0.783 30.290 29.700 -0.321 0.000 1.086 132 E HN 0.321 nan 8.360 nan 0.000 0.397 133 F N 2.479 122.138 119.950 -0.485 0.000 2.578 133 F HA 0.341 4.131 4.527 -1.230 0.000 0.311 133 F C -0.760 174.699 175.800 -0.568 0.000 1.094 133 F CA -0.900 56.736 58.000 -0.606 0.000 0.923 133 F CB 1.351 39.779 39.000 -0.954 0.000 1.230 133 F HN 0.291 nan 8.300 nan 0.000 0.450 134 L N 2.930 124.115 121.223 -0.064 0.000 2.307 134 L HA 0.457 4.104 4.340 -1.154 0.000 0.284 134 L C -0.295 176.634 176.870 0.098 0.000 1.023 134 L CA -0.489 54.351 54.840 0.001 0.000 0.810 134 L CB 1.278 43.343 42.059 0.010 0.000 1.231 134 L HN 0.667 nan 8.230 nan 0.000 0.423 135 N N 2.818 121.619 118.700 0.170 0.000 2.405 135 N HA 0.002 4.049 4.740 -1.154 0.000 0.260 135 N C 0.847 176.422 175.510 0.109 0.000 1.152 135 N CA -0.187 52.977 53.050 0.192 0.000 0.948 135 N CB 0.778 39.397 38.487 0.220 0.000 1.111 135 N HN 0.734 nan 8.380 nan 0.000 0.485 136 Q N 2.416 122.268 119.800 0.087 0.000 2.118 136 Q HA -0.273 3.374 4.340 -1.154 0.000 0.211 136 Q C 0.980 177.010 176.000 0.049 0.000 0.998 136 Q CA 2.472 58.309 55.803 0.058 0.000 0.872 136 Q CB 0.123 28.889 28.738 0.047 0.000 0.925 136 Q HN 0.830 nan 8.270 nan 0.000 0.414 137 D N -2.616 117.814 120.400 0.051 0.000 2.566 137 D HA -0.007 3.940 4.640 -1.154 0.000 0.253 137 D C 1.831 178.157 176.300 0.044 0.000 0.992 137 D CA 0.943 54.967 54.000 0.040 0.000 0.940 137 D CB -0.914 39.906 40.800 0.033 0.000 1.095 137 D HN 0.175 nan 8.370 nan 0.000 0.480 138 S N -0.090 115.643 115.700 0.056 0.000 2.400 138 S HA -0.024 3.753 4.470 -1.154 0.000 0.232 138 S C 1.880 176.516 174.600 0.060 0.000 1.025 138 S CA 2.542 60.776 58.200 0.058 0.000 0.993 138 S CB -0.851 62.395 63.200 0.077 0.000 0.808 138 S HN 0.713 nan 8.310 nan 0.000 0.478 139 G N 0.254 109.094 108.800 0.066 0.000 2.179 139 G HA2 -0.233 3.034 3.960 -1.154 0.000 0.260 139 G HA3 -0.233 3.034 3.960 -1.154 0.000 0.260 139 G C 0.089 175.031 174.900 0.071 0.000 0.977 139 G CA 0.459 45.594 45.100 0.058 0.000 0.641 139 G HN 0.539 nan 8.290 nan 0.000 0.533 140 K N 0.514 120.975 120.400 0.102 0.000 2.205 140 K HA 0.552 4.180 4.320 -1.154 0.000 0.279 140 K C 0.047 176.749 176.600 0.169 0.000 1.027 140 K CA -0.467 55.898 56.287 0.130 0.000 0.932 140 K CB 2.313 34.905 32.500 0.153 0.000 1.032 140 K HN 0.087 nan 8.250 nan 0.000 0.466 141 V N 4.838 124.831 119.914 0.132 0.000 2.644 141 V HA 0.405 3.832 4.120 -1.154 0.000 0.295 141 V C -1.124 175.076 176.094 0.178 0.000 1.053 141 V CA -0.200 62.151 62.300 0.084 0.000 0.987 141 V CB 0.611 32.444 31.823 0.017 0.000 1.006 141 V HN 0.725 nan 8.190 nan 0.000 0.472 142 Y N 1.581 121.920 120.300 0.065 0.000 2.625 142 Y HA 0.776 5.251 4.550 -0.126 0.000 0.338 142 Y C -0.617 175.303 175.900 0.033 0.000 1.123 142 Y CA -1.059 57.048 58.100 0.012 0.000 1.046 142 Y CB 1.595 39.983 38.460 -0.119 0.000 1.299 142 Y HN 0.397 nan 8.280 nan 0.000 0.464 143 T N 2.307 116.980 114.554 0.198 0.000 2.829 143 T HA 0.591 4.249 4.350 -1.154 0.000 0.280 143 T C -1.171 173.656 174.700 0.212 0.000 0.999 143 T CA -0.676 61.487 62.100 0.107 0.000 0.983 143 T CB 1.478 70.378 68.868 0.054 0.000 0.968 143 T HN 0.580 nan 8.240 nan 0.000 0.446 144 V N 3.960 124.003 119.914 0.213 0.000 2.357 144 V HA 0.412 3.839 4.120 -1.154 0.000 0.284 144 V C -0.147 176.032 176.094 0.143 0.000 1.018 144 V CA -0.735 61.710 62.300 0.241 0.000 0.841 144 V CB 1.547 33.606 31.823 0.394 0.000 0.991 144 V HN 0.686 nan 8.190 nan 0.000 0.437 145 V N 6.984 126.962 119.914 0.106 0.000 2.394 145 V HA 0.482 3.909 4.120 -1.154 0.000 0.282 145 V C -0.149 175.981 176.094 0.060 0.000 1.031 145 V CA -0.410 61.942 62.300 0.086 0.000 0.881 145 V CB 1.559 33.425 31.823 0.073 0.000 0.982 145 V HN 0.635 nan 8.190 nan 0.000 0.451 146 L N 4.801 126.043 121.223 0.031 0.000 2.313 146 L HA 0.654 4.301 4.340 -1.154 0.000 0.283 146 L C -0.195 176.608 176.870 -0.111 0.000 1.013 146 L CA -0.286 54.478 54.840 -0.128 0.000 0.816 146 L CB 1.868 43.708 42.059 -0.364 0.000 1.236 146 L HN 0.656 nan 8.230 nan 0.000 0.419 147 E N 2.468 122.640 120.200 -0.047 0.000 2.218 147 E HA 0.469 4.126 4.350 -1.154 0.000 0.263 147 E C -1.131 175.550 176.600 0.135 0.000 0.879 147 E CA -0.456 56.019 56.400 0.126 0.000 0.762 147 E CB 1.692 31.520 29.700 0.213 0.000 1.166 147 E HN 0.624 nan 8.360 nan 0.000 0.415 148 S N 3.119 118.978 115.700 0.266 0.000 2.578 148 S HA 0.712 4.490 4.470 -1.154 0.000 0.301 148 S C -0.829 174.003 174.600 0.387 0.000 1.091 148 S CA -0.696 57.672 58.200 0.281 0.000 1.032 148 S CB 0.910 64.322 63.200 0.354 0.000 1.064 148 S HN 0.542 nan 8.310 nan 0.000 0.508 149 Y N -1.577 118.809 120.300 0.144 0.000 2.615 149 Y HA 0.852 4.709 4.550 -1.157 0.000 0.341 149 Y C -0.621 174.927 175.900 -0.586 0.000 1.089 149 Y CA -0.948 57.008 58.100 -0.240 0.000 1.049 149 Y CB 1.378 39.671 38.460 -0.279 0.000 1.296 149 Y HN 0.770 nan 8.280 nan 0.000 0.470 150 T N 1.550 115.644 114.554 -0.766 0.000 2.912 150 T HA 0.726 4.383 4.350 -1.154 0.000 0.299 150 T C -2.169 172.329 174.700 -0.336 0.000 1.052 150 T CA -0.513 61.183 62.100 -0.673 0.000 0.996 150 T CB 1.394 69.539 68.868 -1.206 0.000 1.070 150 T HN 1.114 nan 8.240 nan 0.000 0.465 151 V N 3.085 122.954 119.914 -0.074 0.000 3.120 151 V HA 0.488 3.915 4.120 -1.154 0.000 0.303 151 V C -1.607 174.509 176.094 0.037 0.000 1.238 151 V CA -0.887 61.436 62.300 0.039 0.000 1.008 151 V CB 2.529 34.489 31.823 0.228 0.000 1.064 151 V HN 0.990 nan 8.190 nan 0.000 0.434 152 D N 5.337 125.761 120.400 0.040 0.000 2.336 152 D HA 0.338 4.286 4.640 -1.154 0.000 0.249 152 D C 0.408 176.733 176.300 0.042 0.000 1.213 152 D CA -0.067 53.951 54.000 0.029 0.000 0.870 152 D CB 0.586 41.400 40.800 0.024 0.000 1.076 152 D HN 0.349 nan 8.370 nan 0.000 0.483 153 I N 4.067 124.660 120.570 0.038 0.000 2.996 153 I HA -0.093 3.385 4.170 -1.154 0.000 0.310 153 I C -1.754 174.376 176.117 0.023 0.000 1.225 153 I CA -0.882 60.441 61.300 0.037 0.000 1.442 153 I CB -0.588 37.429 38.000 0.029 0.000 1.334 153 I HN 0.121 nan 8.210 nan 0.000 0.550 154 P HA 0.075 nan 4.420 nan 0.000 0.271 154 P C 0.027 177.323 177.300 -0.006 0.000 1.218 154 P CA -0.363 62.736 63.100 -0.002 0.000 0.780 154 P CB 0.461 32.148 31.700 -0.020 0.000 0.901 155 E N 1.678 121.872 120.200 -0.010 0.000 2.222 155 E HA 0.240 3.898 4.350 -1.154 0.000 0.312 155 E C 0.456 177.047 176.600 -0.015 0.000 1.263 155 E CA 0.005 56.399 56.400 -0.010 0.000 1.356 155 E CB -1.367 28.327 29.700 -0.010 0.000 1.180 155 E HN 0.742 nan 8.360 nan 0.000 0.494 156 G N 2.685 111.476 108.800 -0.014 0.000 4.362 156 G HA2 -0.098 3.169 3.960 -1.154 0.000 0.220 156 G HA3 -0.098 3.169 3.960 -1.154 0.000 0.220 156 G C -0.291 174.598 174.900 -0.018 0.000 0.795 156 G CA -0.645 44.444 45.100 -0.018 0.000 0.920 156 G HN 0.349 nan 8.290 nan 0.000 0.715 157 N N 0.671 119.363 118.700 -0.013 0.000 2.380 157 N HA 0.607 4.654 4.740 -1.154 0.000 0.290 157 N C -0.230 175.283 175.510 0.005 0.000 1.236 157 N CA 0.143 53.188 53.050 -0.009 0.000 0.780 157 N CB 1.829 40.306 38.487 -0.018 0.000 1.438 157 N HN 0.235 nan 8.380 nan 0.000 0.491 158 T N -2.797 111.765 114.554 0.013 0.000 2.913 158 T HA 0.169 3.826 4.350 -1.154 0.000 0.287 158 T C 1.130 175.851 174.700 0.034 0.000 1.008 158 T CA -0.493 61.619 62.100 0.021 0.000 1.067 158 T CB 1.755 70.636 68.868 0.022 0.000 0.996 158 T HN 0.582 nan 8.240 nan 0.000 0.513 159 E N 0.621 120.843 120.200 0.036 0.000 2.097 159 E HA -0.249 3.408 4.350 -1.154 0.000 0.196 159 E C 1.620 178.258 176.600 0.062 0.000 1.000 159 E CA 1.547 57.975 56.400 0.048 0.000 0.804 159 E CB 0.042 29.764 29.700 0.037 0.000 0.740 159 E HN 0.716 nan 8.360 nan 0.000 0.454 160 E N 0.911 121.143 120.200 0.053 0.000 2.072 160 E HA -0.166 3.492 4.350 -1.154 0.000 0.191 160 E C 1.802 178.447 176.600 0.076 0.000 0.985 160 E CA 1.075 57.511 56.400 0.060 0.000 0.801 160 E CB -0.408 29.320 29.700 0.046 0.000 0.750 160 E HN 0.366 nan 8.360 nan 0.000 0.452 161 D N 0.590 121.030 120.400 0.067 0.000 2.084 161 D HA -0.099 3.849 4.640 -1.154 0.000 0.194 161 D C 1.950 178.321 176.300 0.118 0.000 0.990 161 D CA 1.834 55.882 54.000 0.079 0.000 0.826 161 D CB -0.649 40.179 40.800 0.046 0.000 0.971 161 D HN 0.117 nan 8.370 nan 0.000 0.453 162 T N 0.736 115.353 114.554 0.104 0.000 2.624 162 T HA -0.252 3.405 4.350 -1.154 0.000 0.268 162 T C 1.852 176.677 174.700 0.207 0.000 1.041 162 T CA 2.047 64.234 62.100 0.145 0.000 1.159 162 T CB -0.280 68.657 68.868 0.114 0.000 0.863 162 T HN 0.058 nan 8.240 nan 0.000 0.434 163 K N 0.590 121.099 120.400 0.181 0.000 2.113 163 K HA -0.089 3.539 4.320 -1.154 0.000 0.208 163 K C 2.168 178.888 176.600 0.200 0.000 1.047 163 K CA 1.366 57.780 56.287 0.211 0.000 0.928 163 K CB -0.373 32.213 32.500 0.143 0.000 0.716 163 K HN 0.229 nan 8.250 nan 0.000 0.446 164 M N -0.528 119.173 119.600 0.169 0.000 2.098 164 M HA 0.022 3.809 4.480 -1.154 0.000 0.262 164 M C 1.715 178.118 176.300 0.171 0.000 1.072 164 M CA 1.340 56.731 55.300 0.151 0.000 1.133 164 M CB -0.663 32.017 32.600 0.134 0.000 1.344 164 M HN 0.230 nan 8.290 nan 0.000 0.414 165 F N 0.027 120.009 119.950 0.054 0.000 2.027 165 F HA -0.262 3.574 4.527 -1.152 0.000 0.297 165 F C 1.974 177.782 175.800 0.013 0.000 1.129 165 F CA 2.425 60.446 58.000 0.035 0.000 1.195 165 F CB -0.912 38.100 39.000 0.020 0.000 0.960 165 F HN 0.029 nan 8.300 nan 0.000 0.485 166 V N 0.292 120.189 119.914 -0.028 0.000 2.307 166 V HA -0.279 3.149 4.120 -1.154 0.000 0.245 166 V C 2.086 178.076 176.094 -0.174 0.000 1.045 166 V CA 2.107 64.246 62.300 -0.268 0.000 1.024 166 V CB -0.847 30.756 31.823 -0.365 0.000 0.651 166 V HN 0.251 nan 8.190 nan 0.000 0.449 167 D N 0.059 120.496 120.400 0.062 0.000 2.172 167 D HA -0.173 3.775 4.640 -1.154 0.000 0.196 167 D C 2.265 178.593 176.300 0.046 0.000 0.999 167 D CA 1.998 56.084 54.000 0.143 0.000 0.856 167 D CB -0.350 40.550 40.800 0.167 0.000 0.934 167 D HN 0.396 nan 8.370 nan 0.000 0.453 168 T N -0.279 114.266 114.554 -0.016 0.000 2.668 168 T HA -0.082 3.575 4.350 -1.154 0.000 0.262 168 T C 2.214 176.891 174.700 -0.038 0.000 1.045 168 T CA 1.016 63.105 62.100 -0.019 0.000 1.152 168 T CB -0.416 68.440 68.868 -0.020 0.000 0.864 168 T HN -0.058 nan 8.240 nan 0.000 0.419 169 V N 1.417 121.239 119.914 -0.153 0.000 2.324 169 V HA -0.166 3.261 4.120 -1.154 0.000 0.250 169 V C 2.649 178.737 176.094 -0.010 0.000 1.060 169 V CA 1.477 63.738 62.300 -0.066 0.000 1.042 169 V CB -0.772 30.876 31.823 -0.291 0.000 0.650 169 V HN 0.300 nan 8.190 nan 0.000 0.450 170 V N -0.202 119.690 119.914 -0.037 0.000 2.427 170 V HA -0.234 3.193 4.120 -1.154 0.000 0.248 170 V C 2.461 178.599 176.094 0.074 0.000 1.051 170 V CA 2.226 64.553 62.300 0.046 0.000 1.048 170 V CB -0.588 31.289 31.823 0.091 0.000 0.666 170 V HN 0.533 nan 8.190 nan 0.000 0.456 171 K N 0.213 120.647 120.400 0.058 0.000 2.007 171 K HA -0.113 3.514 4.320 -1.154 0.000 0.206 171 K C 1.843 178.466 176.600 0.038 0.000 1.047 171 K CA 1.424 57.746 56.287 0.058 0.000 0.937 171 K CB -0.723 31.809 32.500 0.054 0.000 0.718 171 K HN 0.163 nan 8.250 nan 0.000 0.438 172 L N 1.828 123.063 121.223 0.021 0.000 2.010 172 L HA -0.296 3.351 4.340 -1.154 0.000 0.219 172 L C 1.884 178.729 176.870 -0.042 0.000 1.077 172 L CA 1.948 56.776 54.840 -0.020 0.000 0.773 172 L CB -1.352 40.684 42.059 -0.037 0.000 0.892 172 L HN 0.344 nan 8.230 nan 0.000 0.436 173 N N -0.711 117.983 118.700 -0.011 0.000 2.120 173 N HA -0.140 3.907 4.740 -1.154 0.000 0.188 173 N C 1.977 177.564 175.510 0.128 0.000 1.024 173 N CA 1.106 54.176 53.050 0.034 0.000 0.852 173 N CB -0.427 38.108 38.487 0.079 0.000 1.003 173 N HN 0.325 nan 8.380 nan 0.000 0.424 174 L N 1.224 122.512 121.223 0.109 0.000 2.127 174 L HA -0.185 3.462 4.340 -1.154 0.000 0.211 174 L C 2.285 179.179 176.870 0.040 0.000 1.089 174 L CA 1.165 56.055 54.840 0.083 0.000 0.757 174 L CB -0.379 41.728 42.059 0.079 0.000 0.899 174 L HN 0.252 nan 8.230 nan 0.000 0.434 175 Q N -0.423 119.391 119.800 0.023 0.000 2.123 175 Q HA -0.135 3.512 4.340 -1.154 0.000 0.199 175 Q C 2.069 178.060 176.000 -0.015 0.000 0.966 175 Q CA 0.777 56.584 55.803 0.006 0.000 0.845 175 Q CB -0.035 28.702 28.738 -0.002 0.000 0.907 175 Q HN 0.322 nan 8.270 nan 0.000 0.439 176 K N 0.844 121.216 120.400 -0.046 0.000 2.211 176 K HA -0.101 3.527 4.320 -1.154 0.000 0.203 176 K C 1.996 178.593 176.600 -0.005 0.000 1.050 176 K CA 0.565 56.800 56.287 -0.086 0.000 0.945 176 K CB -0.193 32.159 32.500 -0.247 0.000 0.732 176 K HN 0.153 nan 8.250 nan 0.000 0.451 177 L N 0.499 121.736 121.223 0.024 0.000 2.072 177 L HA 0.006 3.653 4.340 -1.154 0.000 0.205 177 L C 2.077 178.923 176.870 -0.040 0.000 1.079 177 L CA 1.868 56.676 54.840 -0.053 0.000 0.752 177 L CB -0.819 41.127 42.059 -0.189 0.000 0.906 177 L HN 0.168 nan 8.230 nan 0.000 0.436 178 G N -1.281 107.514 108.800 -0.008 0.000 2.422 178 G HA2 -0.145 3.122 3.960 -1.154 0.000 0.218 178 G HA3 -0.145 3.122 3.960 -1.154 0.000 0.218 178 G C 1.474 176.389 174.900 0.025 0.000 1.140 178 G CA 0.888 45.998 45.100 0.016 0.000 0.775 178 G HN 0.306 nan 8.290 nan 0.000 0.545 179 V N 1.324 121.248 119.914 0.016 0.000 2.427 179 V HA -0.088 3.339 4.120 -1.154 0.000 0.248 179 V C 3.218 179.327 176.094 0.025 0.000 1.051 179 V CA 1.934 64.247 62.300 0.021 0.000 1.048 179 V CB -0.556 31.274 31.823 0.011 0.000 0.666 179 V HN 0.458 nan 8.190 nan 0.000 0.456 180 A N -0.099 122.733 122.820 0.020 0.000 1.930 180 A HA 0.108 3.736 4.320 -1.154 0.000 0.215 180 A C 2.310 179.907 177.584 0.022 0.000 1.176 180 A CA 1.421 53.476 52.037 0.029 0.000 0.632 180 A CB -0.559 18.465 19.000 0.040 0.000 0.819 180 A HN 0.536 nan 8.150 nan 0.000 0.445 181 A N -1.818 121.008 122.820 0.010 0.000 2.168 181 A HA 0.068 3.696 4.320 -1.154 0.000 0.215 181 A C 2.007 179.612 177.584 0.035 0.000 1.152 181 A CA 1.986 54.033 52.037 0.016 0.000 0.716 181 A CB -0.507 18.498 19.000 0.008 0.000 0.794 181 A HN 0.406 nan 8.150 nan 0.000 0.465 182 T N -2.147 112.430 114.554 0.039 0.000 2.959 182 T HA 0.119 3.777 4.350 -1.154 0.000 0.254 182 T C 1.247 175.970 174.700 0.039 0.000 1.003 182 T CA 1.212 63.342 62.100 0.050 0.000 0.950 182 T CB -0.024 68.883 68.868 0.064 0.000 1.090 182 T HN 0.642 nan 8.240 nan 0.000 0.503 183 S N -0.608 115.112 115.700 0.033 0.000 2.800 183 S HA 0.666 4.443 4.470 -1.154 0.000 0.266 183 S C 0.244 174.861 174.600 0.027 0.000 1.029 183 S CA -0.088 58.129 58.200 0.028 0.000 1.302 183 S CB 0.457 63.672 63.200 0.026 0.000 1.212 183 S HN 0.402 nan 8.310 nan 0.000 0.683 184 A N 2.154 124.992 122.820 0.031 0.000 2.311 184 A HA 0.896 4.523 4.320 -1.154 0.000 0.334 184 A C -2.849 174.753 177.584 0.030 0.000 1.139 184 A CA -1.740 50.316 52.037 0.032 0.000 0.830 184 A CB -0.151 18.874 19.000 0.041 0.000 1.234 184 A HN 0.280 nan 8.150 nan 0.000 0.483 185 P HA 0.301 nan 4.420 nan 0.000 0.272 185 P C -0.149 177.171 177.300 0.033 0.000 1.230 185 P CA 0.015 63.129 63.100 0.023 0.000 0.788 185 P CB 0.373 32.081 31.700 0.013 0.000 0.949 186 M N 0.466 120.085 119.600 0.032 0.000 2.159 186 M HA 0.184 3.971 4.480 -1.154 0.000 0.293 186 M C 0.803 177.143 176.300 0.067 0.000 1.186 186 M CA -0.379 54.952 55.300 0.052 0.000 1.073 186 M CB 0.200 32.827 32.600 0.045 0.000 1.419 186 M HN 0.453 nan 8.290 nan 0.000 0.490 187 H N 0.599 119.666 119.070 -0.004 0.000 2.745 187 H HA 0.110 3.973 4.556 -1.155 0.000 0.373 187 H C -0.702 174.623 175.328 -0.004 0.000 1.226 187 H CA 1.414 57.458 56.048 -0.006 0.000 1.435 187 H CB 0.555 30.309 29.762 -0.013 0.000 1.461 187 H HN 0.529 nan 8.280 nan 0.000 0.616 188 D N 0.000 120.086 120.400 -0.524 0.000 6.856 188 D HA 0.000 3.947 4.640 -1.154 0.000 0.175 188 D CA 0.000 53.835 54.000 -0.275 0.000 0.868 188 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683