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 3f9k_1_N DATA FIRST_RESID 1 DATA SEQUENCE VLEKIEPAQE EHEKYHSNVK ELSHKFGIPN LVARQIVNSC AQCXXXXXXX DATA SEQUENCE XXXVNAELGT WQMDCTHLEG KIIIVAVHVA SGFIEAEVIP QESGRQTALF DATA SEQUENCE LLKLASRWPI THLHTDNGAN FTSQEVKMVA WWIGIEQSFG VPYNPQSQGV DATA SEQUENCE VEAMNHHLKN QISRIREQAN TIETIVLMAV HCMNFKRRGG IGDMTPSERL DATA SEQUENCE INMITT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 0.687 121.905 121.223 -0.009 0.000 2.395 2 L HA 0.233 4.573 4.340 0.000 0.000 0.218 2 L C 2.158 179.014 176.870 -0.023 0.000 1.130 2 L CA 1.834 56.662 54.840 -0.019 0.000 0.826 2 L CB -0.704 41.344 42.059 -0.018 0.000 0.941 2 L HN 0.897 nan 8.230 nan 0.000 0.451 3 E N 2.356 122.550 120.200 -0.011 0.000 2.273 3 E HA -0.234 4.116 4.350 0.000 0.000 0.198 3 E C 2.015 178.605 176.600 -0.017 0.000 1.002 3 E CA 2.008 58.404 56.400 -0.007 0.000 0.828 3 E CB -0.659 29.046 29.700 0.008 0.000 0.747 3 E HN 0.771 nan 8.360 nan 0.000 0.491 4 K N -1.364 119.020 120.400 -0.027 0.000 2.352 4 K HA 0.243 4.563 4.320 0.000 0.000 0.194 4 K C 1.944 178.445 176.600 -0.166 0.000 1.038 4 K CA 0.354 56.605 56.287 -0.061 0.000 1.023 4 K CB 0.281 32.783 32.500 0.004 0.000 0.840 4 K HN 0.242 nan 8.250 nan 0.000 0.519 5 I N 2.279 122.779 120.570 -0.117 0.000 2.133 5 I HA -0.240 3.930 4.170 0.000 0.000 0.238 5 I C 2.313 178.334 176.117 -0.161 0.000 1.074 5 I CA 1.538 62.760 61.300 -0.130 0.000 1.342 5 I CB -0.253 37.700 38.000 -0.078 0.000 1.053 5 I HN 0.101 nan 8.210 nan 0.000 0.404 6 E N 0.323 120.450 120.200 -0.122 0.000 2.048 6 E HA -0.240 4.110 4.350 0.000 0.000 0.202 6 E C -0.002 176.504 176.600 -0.157 0.000 1.021 6 E CA 2.186 58.521 56.400 -0.109 0.000 0.825 6 E CB -1.875 27.783 29.700 -0.069 0.000 0.756 6 E HN 0.386 nan 8.360 nan 0.000 0.454 7 P HA -0.090 nan 4.420 nan 0.000 0.217 7 P C 1.246 178.220 177.300 -0.544 0.000 1.150 7 P CA 1.912 64.850 63.100 -0.271 0.000 0.832 7 P CB -0.127 31.437 31.700 -0.226 0.000 0.787 8 A N 0.683 123.009 122.820 -0.824 0.000 1.902 8 A HA -0.253 4.067 4.320 0.000 0.000 0.217 8 A C 2.243 179.677 177.584 -0.250 0.000 1.181 8 A CA 1.873 53.422 52.037 -0.814 0.000 0.623 8 A CB -1.324 17.321 19.000 -0.591 0.000 0.818 8 A HN 0.359 nan 8.150 nan 0.000 0.443 9 Q N -0.631 119.061 119.800 -0.180 0.000 2.245 9 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 9 Q C 1.784 177.755 176.000 -0.048 0.000 0.955 9 Q CA 1.341 57.097 55.803 -0.078 0.000 0.870 9 Q CB -0.385 28.302 28.738 -0.085 0.000 0.945 9 Q HN 0.707 nan 8.270 nan 0.000 0.461 10 E N 2.125 122.278 120.200 -0.079 0.000 2.058 10 E HA -0.285 4.065 4.350 0.000 0.000 0.194 10 E C 1.919 178.489 176.600 -0.050 0.000 0.997 10 E CA 1.742 58.104 56.400 -0.063 0.000 0.801 10 E CB -0.085 29.582 29.700 -0.054 0.000 0.746 10 E HN 0.454 nan 8.360 nan 0.000 0.450 11 E N -0.701 119.515 120.200 0.027 0.000 2.085 11 E HA -0.266 4.084 4.350 0.000 0.000 0.194 11 E C 1.976 178.640 176.600 0.107 0.000 0.994 11 E CA 1.872 58.375 56.400 0.172 0.000 0.801 11 E CB -0.410 29.565 29.700 0.458 0.000 0.743 11 E HN 0.597 nan 8.360 nan 0.000 0.453 12 H N -0.241 118.826 119.070 -0.005 0.000 2.363 12 H HA 0.060 4.616 4.556 0.000 0.000 0.301 12 H C 1.803 176.935 175.328 -0.327 0.000 1.074 12 H CA 1.752 57.757 56.048 -0.071 0.000 1.354 12 H CB 0.149 29.889 29.762 -0.038 0.000 1.397 12 H HN 0.237 nan 8.280 nan 0.000 0.516 13 E N 0.113 120.226 120.200 -0.144 0.000 2.160 13 E HA -0.188 4.162 4.350 0.000 0.000 0.195 13 E C 1.998 178.368 176.600 -0.383 0.000 0.991 13 E CA 1.066 57.307 56.400 -0.266 0.000 0.810 13 E CB 0.102 29.731 29.700 -0.118 0.000 0.742 13 E HN 0.416 nan 8.360 nan 0.000 0.466 14 K N -0.697 119.462 120.400 -0.402 0.000 2.067 14 K HA -0.073 4.247 4.320 0.000 0.000 0.203 14 K C 1.077 177.367 176.600 -0.518 0.000 1.048 14 K CA 1.091 57.044 56.287 -0.557 0.000 0.954 14 K CB 0.231 32.188 32.500 -0.904 0.000 0.737 14 K HN 0.119 nan 8.250 nan 0.000 0.444 15 Y N -1.931 118.324 120.300 -0.075 0.000 2.430 15 Y HA 0.224 4.774 4.550 0.000 0.000 0.254 15 Y C -0.212 175.682 175.900 -0.010 0.000 1.088 15 Y CA -0.362 57.751 58.100 0.022 0.000 1.267 15 Y CB 0.454 38.963 38.460 0.081 0.000 1.204 15 Y HN 0.084 nan 8.280 nan 0.000 0.515 16 H N -0.249 118.679 119.070 -0.237 0.000 2.839 16 H HA -0.138 4.418 4.556 0.000 0.000 0.298 16 H C -0.081 175.041 175.328 -0.344 0.000 1.224 16 H CA 0.504 56.116 56.048 -0.727 0.000 1.144 16 H CB -1.633 27.915 29.762 -0.357 0.000 1.372 16 H HN 0.181 nan 8.280 nan 0.000 0.408 17 S N 2.042 117.735 115.700 -0.013 0.000 2.563 17 S HA -0.006 4.464 4.470 0.000 0.000 0.294 17 S C 1.265 176.009 174.600 0.239 0.000 1.279 17 S CA 0.188 58.484 58.200 0.161 0.000 1.069 17 S CB 0.720 64.064 63.200 0.241 0.000 0.828 17 S HN 0.575 nan 8.310 nan 0.000 0.497 18 N N 2.195 121.003 118.700 0.179 0.000 2.294 18 N HA 0.081 4.821 4.740 0.000 0.000 0.248 18 N C 1.110 176.724 175.510 0.173 0.000 1.300 18 N CA -0.595 52.563 53.050 0.180 0.000 0.925 18 N CB -0.330 38.221 38.487 0.106 0.000 1.188 18 N HN 0.207 nan 8.380 nan 0.000 0.512 19 V N 0.513 120.507 119.914 0.132 0.000 2.233 19 V HA -0.241 3.879 4.120 0.000 0.000 0.247 19 V C 2.343 178.502 176.094 0.109 0.000 1.050 19 V CA 2.098 64.464 62.300 0.110 0.000 1.010 19 V CB -0.864 31.004 31.823 0.075 0.000 0.637 19 V HN 0.667 nan 8.190 nan 0.000 0.444 20 K N -0.256 120.195 120.400 0.084 0.000 2.152 20 K HA -0.262 4.058 4.320 0.000 0.000 0.206 20 K C 2.165 178.827 176.600 0.103 0.000 1.048 20 K CA 1.769 58.102 56.287 0.076 0.000 0.933 20 K CB -0.158 32.365 32.500 0.038 0.000 0.721 20 K HN 0.504 nan 8.250 nan 0.000 0.447 21 E N 1.451 121.713 120.200 0.104 0.000 2.046 21 E HA -0.109 4.241 4.350 0.000 0.000 0.190 21 E C 1.816 178.529 176.600 0.189 0.000 0.982 21 E CA 1.033 57.507 56.400 0.124 0.000 0.800 21 E CB -0.242 29.517 29.700 0.099 0.000 0.756 21 E HN 0.174 nan 8.360 nan 0.000 0.449 22 L N 0.221 121.579 121.223 0.225 0.000 2.012 22 L HA -0.211 4.130 4.340 0.000 0.000 0.210 22 L C 2.606 179.656 176.870 0.301 0.000 1.073 22 L CA 1.545 56.578 54.840 0.322 0.000 0.748 22 L CB -0.616 41.609 42.059 0.278 0.000 0.891 22 L HN 0.166 nan 8.230 nan 0.000 0.431 23 S N -1.513 114.309 115.700 0.203 0.000 2.359 23 S HA -0.274 4.196 4.470 0.000 0.000 0.223 23 S C 1.959 176.650 174.600 0.152 0.000 1.039 23 S CA 1.382 59.679 58.200 0.163 0.000 1.042 23 S CB -0.488 62.786 63.200 0.123 0.000 0.915 23 S HN 0.498 nan 8.310 nan 0.000 0.439 24 H N 1.163 120.268 119.070 0.058 0.000 2.326 24 H HA -0.053 4.503 4.556 0.000 0.000 0.301 24 H C 2.286 177.593 175.328 -0.036 0.000 1.081 24 H CA 1.976 58.033 56.048 0.015 0.000 1.334 24 H CB -0.131 29.635 29.762 0.006 0.000 1.385 24 H HN 0.209 nan 8.280 nan 0.000 0.504 25 K N 0.220 120.606 120.400 -0.023 0.000 2.097 25 K HA -0.115 4.205 4.320 0.000 0.000 0.206 25 K C 1.407 177.682 176.600 -0.541 0.000 1.049 25 K CA 1.659 57.743 56.287 -0.339 0.000 0.933 25 K CB -0.316 31.892 32.500 -0.486 0.000 0.717 25 K HN 0.221 nan 8.250 nan 0.000 0.442 26 F N -1.428 118.527 119.950 0.009 0.000 2.728 26 F HA 0.343 4.870 4.527 0.000 0.000 0.314 26 F C 1.217 177.010 175.800 -0.012 0.000 1.094 26 F CA 0.092 58.095 58.000 0.004 0.000 1.217 26 F CB 0.898 39.915 39.000 0.027 0.000 1.056 26 F HN 0.170 nan 8.300 nan 0.000 0.577 27 G N 2.301 111.167 108.800 0.110 0.000 2.179 27 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 27 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 27 G C 0.373 175.326 174.900 0.088 0.000 1.010 27 G CA 0.391 45.529 45.100 0.063 0.000 0.736 27 G HN 0.534 nan 8.290 nan 0.000 0.513 28 I N -1.753 118.894 120.570 0.128 0.000 2.581 28 I HA 0.651 4.821 4.170 0.000 0.000 0.288 28 I C -1.827 174.331 176.117 0.068 0.000 1.047 28 I CA -2.651 58.701 61.300 0.087 0.000 1.374 28 I CB 0.895 38.942 38.000 0.079 0.000 1.423 28 I HN -0.127 nan 8.210 nan 0.000 0.549 29 P HA 0.111 nan 4.420 nan 0.000 0.269 29 P C -0.101 177.223 177.300 0.039 0.000 1.209 29 P CA 0.044 63.166 63.100 0.036 0.000 0.776 29 P CB 0.540 32.254 31.700 0.024 0.000 0.876 30 N N 2.035 120.758 118.700 0.038 0.000 2.094 30 N HA -0.169 4.571 4.740 0.000 0.000 0.191 30 N C 1.427 176.955 175.510 0.030 0.000 1.023 30 N CA 1.525 54.598 53.050 0.040 0.000 0.857 30 N CB -0.480 38.028 38.487 0.035 0.000 1.013 30 N HN 0.269 nan 8.380 nan 0.000 0.426 31 L N 0.006 121.242 121.223 0.021 0.000 2.093 31 L HA -0.075 4.265 4.340 0.000 0.000 0.208 31 L C 2.121 178.995 176.870 0.008 0.000 1.085 31 L CA 0.968 55.816 54.840 0.013 0.000 0.755 31 L CB -1.234 40.831 42.059 0.009 0.000 0.904 31 L HN 0.132 nan 8.230 nan 0.000 0.435 32 V N 0.089 120.008 119.914 0.009 0.000 2.358 32 V HA -0.214 3.906 4.120 0.000 0.000 0.246 32 V C 2.838 178.931 176.094 -0.002 0.000 1.047 32 V CA 1.432 63.731 62.300 -0.001 0.000 1.035 32 V CB -1.115 30.708 31.823 -0.001 0.000 0.658 32 V HN 0.431 nan 8.190 nan 0.000 0.452 33 A N 0.365 123.196 122.820 0.019 0.000 1.877 33 A HA -0.260 4.060 4.320 0.000 0.000 0.216 33 A C 2.425 180.016 177.584 0.013 0.000 1.186 33 A CA 2.116 54.172 52.037 0.032 0.000 0.620 33 A CB -0.593 18.450 19.000 0.071 0.000 0.822 33 A HN 0.485 nan 8.150 nan 0.000 0.443 34 R N -0.197 120.313 120.500 0.015 0.000 2.091 34 R HA -0.260 4.080 4.340 0.000 0.000 0.238 34 R C 2.422 178.713 176.300 -0.014 0.000 1.136 34 R CA 2.106 58.211 56.100 0.009 0.000 0.959 34 R CB -0.290 30.018 30.300 0.014 0.000 0.856 34 R HN 0.693 nan 8.270 nan 0.000 0.437 35 Q N 0.667 120.454 119.800 -0.020 0.000 2.119 35 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 35 Q C 1.832 177.794 176.000 -0.064 0.000 0.972 35 Q CA 1.943 57.726 55.803 -0.032 0.000 0.847 35 Q CB -0.396 28.326 28.738 -0.026 0.000 0.903 35 Q HN 0.524 nan 8.270 nan 0.000 0.433 36 I N 0.072 120.590 120.570 -0.088 0.000 2.226 36 I HA -0.229 3.941 4.170 0.000 0.000 0.245 36 I C 2.064 178.006 176.117 -0.291 0.000 1.100 36 I CA 1.056 62.258 61.300 -0.163 0.000 1.374 36 I CB -0.276 37.631 38.000 -0.155 0.000 1.057 36 I HN 0.144 nan 8.210 nan 0.000 0.413 37 V N 1.122 120.893 119.914 -0.239 0.000 2.358 37 V HA -0.223 3.897 4.120 0.000 0.000 0.246 37 V C 2.119 178.161 176.094 -0.086 0.000 1.047 37 V CA 1.760 63.926 62.300 -0.223 0.000 1.035 37 V CB -0.802 31.017 31.823 -0.007 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 N N 0.964 119.635 118.700 -0.049 0.000 2.142 38 N HA -0.120 4.620 4.740 0.000 0.000 0.186 38 N C 1.960 177.460 175.510 -0.017 0.000 1.023 38 N CA 1.758 54.799 53.050 -0.015 0.000 0.852 38 N CB -0.520 37.962 38.487 -0.008 0.000 0.998 38 N HN 0.611 nan 8.380 nan 0.000 0.424 39 S N -0.857 114.818 115.700 -0.042 0.000 2.660 39 S HA 0.019 4.489 4.470 0.000 0.000 0.228 39 S C 0.884 175.473 174.600 -0.017 0.000 0.966 39 S CA -0.443 57.739 58.200 -0.030 0.000 0.940 39 S CB -0.869 62.307 63.200 -0.041 0.000 0.773 39 S HN 0.310 nan 8.310 nan 0.000 0.535 40 C N 1.625 120.919 119.300 -0.011 0.000 2.369 40 C HA 0.791 5.251 4.460 0.000 0.000 0.358 40 C C 1.949 177.001 174.990 0.104 0.000 1.274 40 C CA -0.253 58.808 59.018 0.071 0.000 1.935 40 C CB -0.049 27.782 27.740 0.150 0.000 2.431 40 C HN 0.632 nan 8.230 nan 0.000 0.545 41 A N 3.813 126.700 122.820 0.112 0.000 1.917 41 A HA -0.191 4.129 4.320 0.000 0.000 0.219 41 A C 1.807 179.435 177.584 0.073 0.000 1.182 41 A CA 1.822 53.908 52.037 0.081 0.000 0.633 41 A CB -0.372 18.674 19.000 0.076 0.000 0.819 41 A HN 0.936 nan 8.150 nan 0.000 0.448 42 Q N -1.758 118.095 119.800 0.090 0.000 2.222 42 Q HA 0.280 4.620 4.340 0.000 0.000 0.206 42 Q C -0.318 175.700 176.000 0.031 0.000 0.877 42 Q CA -0.100 55.712 55.803 0.015 0.000 0.958 42 Q CB 0.343 29.016 28.738 -0.109 0.000 1.075 42 Q HN 0.683 nan 8.270 nan 0.000 0.483 55 N N 0.493 119.140 118.700 -0.088 0.000 2.746 55 N HA 0.746 5.486 4.740 0.000 0.000 0.250 55 N C -0.809 174.651 175.510 -0.083 0.000 1.146 55 N CA 0.556 53.559 53.050 -0.079 0.000 0.828 55 N CB 1.285 39.736 38.487 -0.060 0.000 1.158 55 N HN 1.183 nan 8.380 nan 0.000 0.519 56 A N 1.226 123.982 122.820 -0.106 0.000 2.504 56 A HA 0.689 5.009 4.320 0.000 0.000 0.285 56 A C -0.775 176.749 177.584 -0.100 0.000 1.261 56 A CA -0.631 51.344 52.037 -0.103 0.000 0.741 56 A CB 0.666 19.588 19.000 -0.130 0.000 1.327 56 A HN 0.474 nan 8.150 nan 0.000 0.441 57 E N -0.602 119.551 120.200 -0.077 0.000 2.398 57 E HA 0.228 4.578 4.350 0.000 0.000 0.263 57 E C 0.937 177.509 176.600 -0.048 0.000 1.046 57 E CA -0.033 56.341 56.400 -0.043 0.000 0.908 57 E CB 0.772 30.462 29.700 -0.017 0.000 0.963 57 E HN 0.595 nan 8.360 nan 0.000 0.431 58 L N 3.180 124.416 121.223 0.021 0.000 2.131 58 L HA 0.043 4.383 4.340 0.000 0.000 0.210 58 L C 1.626 178.634 176.870 0.229 0.000 1.092 58 L CA 2.442 57.354 54.840 0.121 0.000 0.759 58 L CB -0.397 41.719 42.059 0.095 0.000 0.903 58 L HN 0.628 nan 8.230 nan 0.000 0.435 59 G N -1.597 107.305 108.800 0.171 0.000 2.985 59 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 59 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 59 G C 0.482 175.587 174.900 0.341 0.000 1.165 59 G CA 0.346 45.602 45.100 0.260 0.000 0.776 59 G HN 0.366 nan 8.290 nan 0.000 0.541 60 T N 1.151 115.812 114.554 0.178 0.000 2.780 60 T HA 0.390 4.740 4.350 0.000 0.000 0.294 60 T C -1.089 173.608 174.700 -0.006 0.000 0.949 60 T CA -0.044 62.151 62.100 0.158 0.000 1.074 60 T CB 0.871 69.805 68.868 0.108 0.000 0.910 60 T HN 0.248 nan 8.240 nan 0.000 0.501 61 W N 1.556 122.810 121.300 -0.076 0.000 2.864 61 W HA 0.533 5.194 4.660 0.000 0.000 0.343 61 W C -0.057 176.397 176.519 -0.109 0.000 1.109 61 W CA -0.885 56.417 57.345 -0.071 0.000 1.192 61 W CB 1.387 30.838 29.460 -0.014 0.000 1.426 61 W HN 0.434 nan 8.180 nan 0.000 0.529 62 Q N 2.143 122.036 119.800 0.154 0.000 2.337 62 Q HA 0.648 4.988 4.340 0.000 0.000 0.266 62 Q C -0.900 175.147 176.000 0.077 0.000 1.023 62 Q CA -0.975 54.864 55.803 0.061 0.000 0.829 62 Q CB 2.899 31.665 28.738 0.047 0.000 1.306 62 Q HN 0.476 nan 8.270 nan 0.000 0.449 63 M N 1.732 121.286 119.600 -0.077 0.000 2.598 63 M HA 0.500 4.980 4.480 0.000 0.000 0.317 63 M C -1.715 174.453 176.300 -0.220 0.000 1.179 63 M CA -0.241 55.026 55.300 -0.055 0.000 0.936 63 M CB 1.791 34.355 32.600 -0.060 0.000 1.713 63 M HN 0.662 nan 8.290 nan 0.000 0.460 64 D N 1.072 121.533 120.400 0.102 0.000 2.671 64 D HA 0.481 5.121 4.640 0.000 0.000 0.273 64 D C -1.995 174.496 176.300 0.318 0.000 1.264 64 D CA -0.219 53.935 54.000 0.256 0.000 0.788 64 D CB 1.962 42.835 40.800 0.121 0.000 1.324 64 D HN 0.728 nan 8.370 nan 0.000 0.424 65 C N 0.335 119.787 119.300 0.254 0.000 2.493 65 C HA 0.930 5.390 4.460 0.000 0.000 0.326 65 C C -0.057 174.900 174.990 -0.055 0.000 1.200 65 C CA -0.326 58.704 59.018 0.021 0.000 1.739 65 C CB 1.370 29.068 27.740 -0.070 0.000 2.300 65 C HN 0.534 nan 8.230 nan 0.000 0.500 66 T N 0.308 114.738 114.554 -0.207 0.000 2.864 66 T HA 0.593 4.943 4.350 0.000 0.000 0.299 66 T C -1.704 172.762 174.700 -0.390 0.000 1.166 66 T CA -0.372 61.625 62.100 -0.172 0.000 1.007 66 T CB 0.917 69.729 68.868 -0.093 0.000 1.219 66 T HN 0.790 nan 8.240 nan 0.000 0.506 67 H N 1.047 120.090 119.070 -0.045 0.000 2.572 67 H HA 0.803 5.359 4.556 0.000 0.000 0.359 67 H C -0.801 174.502 175.328 -0.041 0.000 1.134 67 H CA -0.721 55.303 56.048 -0.039 0.000 1.187 67 H CB 1.679 31.423 29.762 -0.031 0.000 1.597 67 H HN 0.381 nan 8.280 nan 0.000 0.524 68 L N 1.723 122.985 121.223 0.065 0.000 2.543 68 L HA 0.233 4.573 4.340 0.000 0.000 0.265 68 L C -0.587 176.299 176.870 0.027 0.000 0.945 68 L CA -0.498 54.358 54.840 0.028 0.000 0.869 68 L CB 1.427 43.485 42.059 -0.003 0.000 1.294 68 L HN 0.911 nan 8.230 nan 0.000 0.405 69 E N 3.225 123.439 120.200 0.023 0.000 2.328 69 E HA -0.271 4.079 4.350 0.000 0.000 0.233 69 E C 0.973 177.587 176.600 0.022 0.000 1.219 69 E CA 0.787 57.197 56.400 0.018 0.000 0.717 69 E CB -1.053 28.654 29.700 0.012 0.000 1.210 69 E HN 1.148 nan 8.360 nan 0.000 0.381 70 G N -0.489 108.332 108.800 0.035 0.000 2.189 70 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 70 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 70 G C 0.266 175.197 174.900 0.051 0.000 0.975 70 G CA 1.024 46.148 45.100 0.040 0.000 0.644 70 G HN 0.217 nan 8.290 nan 0.000 0.537 71 K N -0.086 120.338 120.400 0.040 0.000 2.098 71 K HA 0.736 5.056 4.320 0.000 0.000 0.258 71 K C 0.567 177.163 176.600 -0.007 0.000 0.973 71 K CA -0.668 55.628 56.287 0.015 0.000 0.898 71 K CB 0.932 33.428 32.500 -0.006 0.000 1.057 71 K HN 0.207 nan 8.250 nan 0.000 0.447 72 I N 4.300 124.837 120.570 -0.057 0.000 2.304 72 I HA 0.294 4.464 4.170 0.000 0.000 0.291 72 I C -0.319 175.682 176.117 -0.193 0.000 1.018 72 I CA -0.452 60.737 61.300 -0.185 0.000 1.260 72 I CB 0.632 38.539 38.000 -0.154 0.000 1.390 72 I HN 0.325 nan 8.210 nan 0.000 0.475 73 I N 7.336 127.762 120.570 -0.239 0.000 2.339 73 I HA 0.382 4.552 4.170 0.000 0.000 0.290 73 I C -0.088 175.900 176.117 -0.216 0.000 0.994 73 I CA -0.464 60.721 61.300 -0.192 0.000 1.191 73 I CB 1.888 39.809 38.000 -0.132 0.000 1.343 73 I HN 0.514 nan 8.210 nan 0.000 0.458 74 I N 7.219 127.623 120.570 -0.277 0.000 2.440 74 I HA 0.469 4.639 4.170 0.000 0.000 0.294 74 I C -0.906 175.054 176.117 -0.260 0.000 0.995 74 I CA -0.415 60.699 61.300 -0.311 0.000 1.306 74 I CB 1.197 38.870 38.000 -0.545 0.000 1.407 74 I HN 0.248 nan 8.210 nan 0.000 0.501 75 V N 7.078 126.986 119.914 -0.010 0.000 2.638 75 V HA 0.713 4.833 4.120 0.000 0.000 0.306 75 V C -0.373 175.902 176.094 0.302 0.000 1.052 75 V CA -0.520 61.859 62.300 0.132 0.000 0.885 75 V CB 1.588 33.459 31.823 0.080 0.000 0.999 75 V HN 0.829 nan 8.190 nan 0.000 0.424 76 A N 4.473 127.546 122.820 0.421 0.000 2.355 76 A HA 0.939 5.259 4.320 0.000 0.000 0.317 76 A C -1.085 176.746 177.584 0.411 0.000 1.094 76 A CA -0.585 51.724 52.037 0.453 0.000 0.764 76 A CB 1.825 21.125 19.000 0.500 0.000 1.230 76 A HN 0.771 nan 8.150 nan 0.000 0.448 77 V N 2.972 123.083 119.914 0.328 0.000 2.531 77 V HA 0.288 4.408 4.120 0.000 0.000 0.301 77 V C 0.015 175.998 176.094 -0.185 0.000 1.034 77 V CA -0.619 61.736 62.300 0.092 0.000 0.865 77 V CB 1.548 33.373 31.823 0.005 0.000 0.995 77 V HN 0.971 nan 8.190 nan 0.000 0.424 78 H N 3.987 122.552 119.070 -0.841 0.000 3.015 78 H HA 0.180 4.736 4.556 0.000 0.000 0.268 78 H C 0.785 175.729 175.328 -0.641 0.000 1.113 78 H CA -0.045 55.156 56.048 -1.411 0.000 1.479 78 H CB 1.580 30.282 29.762 -1.766 0.000 1.493 78 H HN 0.547 nan 8.280 nan 0.000 0.486 79 V N 5.370 124.811 119.914 -0.788 0.000 2.332 79 V HA -0.315 3.805 4.120 0.000 0.000 0.248 79 V C 2.638 178.473 176.094 -0.432 0.000 1.055 79 V CA 2.059 64.084 62.300 -0.457 0.000 1.038 79 V CB -0.999 30.630 31.823 -0.323 0.000 0.651 79 V HN 0.844 nan 8.190 nan 0.000 0.450 80 A N 0.524 122.962 122.820 -0.637 0.000 1.930 80 A HA -0.166 4.154 4.320 0.000 0.000 0.217 80 A C 2.469 179.945 177.584 -0.180 0.000 1.175 80 A CA 2.278 54.104 52.037 -0.351 0.000 0.627 80 A CB -0.502 18.316 19.000 -0.303 0.000 0.815 80 A HN 0.690 nan 8.150 nan 0.000 0.443 81 S N -2.967 112.681 115.700 -0.087 0.000 2.483 81 S HA 0.402 4.872 4.470 0.000 0.000 0.221 81 S C 1.501 176.060 174.600 -0.068 0.000 1.030 81 S CA 1.164 59.352 58.200 -0.020 0.000 0.925 81 S CB 0.029 63.242 63.200 0.022 0.000 0.795 81 S HN 1.906 nan 8.310 nan 0.000 0.511 82 G N 0.869 109.607 108.800 -0.103 0.000 2.157 82 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 82 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 82 G C -0.123 174.722 174.900 -0.092 0.000 0.979 82 G CA 0.009 45.044 45.100 -0.108 0.000 0.650 82 G HN 0.615 nan 8.290 nan 0.000 0.529 83 F N 2.128 121.929 119.950 -0.247 0.000 2.538 83 F HA 0.554 5.081 4.527 0.000 0.000 0.371 83 F C 0.912 176.611 175.800 -0.168 0.000 1.087 83 F CA -0.020 57.823 58.000 -0.262 0.000 1.250 83 F CB 0.349 39.104 39.000 -0.410 0.000 1.110 83 F HN 0.380 nan 8.300 nan 0.000 0.570 84 I N 3.104 123.337 120.570 -0.562 0.000 2.740 84 I HA 0.593 4.763 4.170 0.000 0.000 0.303 84 I C -1.277 174.722 176.117 -0.196 0.000 1.044 84 I CA -0.743 60.432 61.300 -0.208 0.000 1.064 84 I CB 2.175 40.114 38.000 -0.102 0.000 1.249 84 I HN 0.412 nan 8.210 nan 0.000 0.433 85 E N 3.966 124.280 120.200 0.190 0.000 2.248 85 E HA 0.772 5.122 4.350 0.000 0.000 0.267 85 E C -1.216 175.608 176.600 0.373 0.000 0.877 85 E CA -0.963 55.625 56.400 0.314 0.000 0.759 85 E CB 2.433 32.406 29.700 0.455 0.000 1.182 85 E HN 0.898 nan 8.360 nan 0.000 0.418 86 A N 2.559 125.551 122.820 0.287 0.000 2.594 86 A HA 0.697 5.018 4.320 0.000 0.000 0.295 86 A C -1.143 176.482 177.584 0.069 0.000 1.071 86 A CA -0.585 51.535 52.037 0.138 0.000 0.685 86 A CB 2.230 21.266 19.000 0.059 0.000 1.285 86 A HN 0.600 nan 8.150 nan 0.000 0.405 87 E N 0.401 120.535 120.200 -0.110 0.000 2.388 87 E HA 0.487 4.837 4.350 0.000 0.000 0.280 87 E C -1.877 174.625 176.600 -0.162 0.000 1.019 87 E CA -0.594 55.745 56.400 -0.101 0.000 0.806 87 E CB 2.125 31.771 29.700 -0.090 0.000 1.246 87 E HN 0.523 nan 8.360 nan 0.000 0.443 88 V N 4.584 124.444 119.914 -0.090 0.000 2.461 88 V HA 0.346 4.466 4.120 0.000 0.000 0.275 88 V C 0.290 176.329 176.094 -0.093 0.000 1.047 88 V CA -0.213 62.032 62.300 -0.092 0.000 0.955 88 V CB 0.597 32.391 31.823 -0.049 0.000 0.988 88 V HN 0.449 nan 8.190 nan 0.000 0.471 89 I N 4.080 124.583 120.570 -0.112 0.000 2.493 89 I HA 0.549 4.719 4.170 0.000 0.000 0.298 89 I C -1.510 174.571 176.117 -0.060 0.000 0.998 89 I CA -2.295 58.952 61.300 -0.088 0.000 1.137 89 I CB 2.036 39.967 38.000 -0.115 0.000 1.310 89 I HN 0.337 nan 8.210 nan 0.000 0.445 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C -0.200 177.086 177.300 -0.025 0.000 1.153 90 P CA 1.617 64.702 63.100 -0.025 0.000 0.853 90 P CB 0.099 31.789 31.700 -0.017 0.000 0.788 91 Q N -0.946 118.835 119.800 -0.032 0.000 2.418 91 Q HA 0.249 4.589 4.340 0.000 0.000 0.282 91 Q C -0.688 175.280 176.000 -0.052 0.000 1.044 91 Q CA -0.691 55.093 55.803 -0.031 0.000 0.813 91 Q CB 1.333 30.058 28.738 -0.022 0.000 1.428 91 Q HN -0.049 nan 8.270 nan 0.000 0.402 92 E N 1.465 121.633 120.200 -0.053 0.000 2.705 92 E HA 0.071 4.421 4.350 0.000 0.000 0.272 92 E C -0.335 176.200 176.600 -0.107 0.000 1.528 92 E CA -0.046 56.299 56.400 -0.092 0.000 1.750 92 E CB -0.037 29.627 29.700 -0.059 0.000 1.439 92 E HN 0.584 nan 8.360 nan 0.000 0.449 93 S N -1.849 113.801 115.700 -0.083 0.000 2.652 93 S HA 0.349 4.819 4.470 0.000 0.000 0.270 93 S C 1.418 175.973 174.600 -0.076 0.000 1.243 93 S CA -0.442 57.718 58.200 -0.068 0.000 0.999 93 S CB 1.666 64.843 63.200 -0.039 0.000 0.973 93 S HN 0.207 nan 8.310 nan 0.000 0.544 94 G N 0.721 109.490 108.800 -0.052 0.000 2.418 94 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 94 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 94 G C 1.439 176.342 174.900 0.006 0.000 1.158 94 G CA 0.873 45.958 45.100 -0.026 0.000 0.771 94 G HN 0.835 nan 8.290 nan 0.000 0.545 95 R N -0.347 120.155 120.500 0.003 0.000 2.073 95 R HA -0.073 4.267 4.340 0.000 0.000 0.234 95 R C 2.636 178.953 176.300 0.029 0.000 1.134 95 R CA 1.490 57.599 56.100 0.016 0.000 0.952 95 R CB -0.253 30.050 30.300 0.006 0.000 0.850 95 R HN 0.216 nan 8.270 nan 0.000 0.433 96 Q N -0.112 119.696 119.800 0.013 0.000 2.124 96 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 96 Q C 2.058 178.102 176.000 0.073 0.000 0.977 96 Q CA 2.134 57.952 55.803 0.024 0.000 0.850 96 Q CB -0.371 28.357 28.738 -0.016 0.000 0.901 96 Q HN 0.430 nan 8.270 nan 0.000 0.429 97 T N 1.356 115.945 114.554 0.058 0.000 2.701 97 T HA -0.102 4.248 4.350 0.000 0.000 0.263 97 T C 1.911 176.737 174.700 0.210 0.000 1.040 97 T CA 1.558 63.748 62.100 0.150 0.000 1.147 97 T CB -0.365 68.545 68.868 0.070 0.000 0.865 97 T HN 0.423 nan 8.240 nan 0.000 0.426 98 A N 1.470 124.373 122.820 0.138 0.000 1.917 98 A HA -0.086 4.235 4.320 0.000 0.000 0.219 98 A C 2.225 179.872 177.584 0.106 0.000 1.182 98 A CA 1.327 53.436 52.037 0.121 0.000 0.633 98 A CB -0.898 18.154 19.000 0.086 0.000 0.819 98 A HN 0.325 nan 8.150 nan 0.000 0.448 99 L N -1.879 119.406 121.223 0.103 0.000 2.017 99 L HA -0.112 4.228 4.340 0.000 0.000 0.208 99 L C 2.283 179.239 176.870 0.145 0.000 1.073 99 L CA 1.787 56.684 54.840 0.094 0.000 0.745 99 L CB -1.397 40.712 42.059 0.083 0.000 0.894 99 L HN 0.511 nan 8.230 nan 0.000 0.432 100 F N -0.576 119.396 119.950 0.036 0.000 2.134 100 F HA -0.225 4.302 4.527 0.000 0.000 0.299 100 F C 2.408 178.234 175.800 0.042 0.000 1.097 100 F CA 1.294 59.322 58.000 0.047 0.000 1.264 100 F CB -0.379 38.661 39.000 0.068 0.000 1.001 100 F HN -0.008 nan 8.300 nan 0.000 0.479 101 L N -0.372 120.859 121.223 0.013 0.000 2.012 101 L HA -0.250 4.090 4.340 0.000 0.000 0.210 101 L C 2.461 179.263 176.870 -0.115 0.000 1.073 101 L CA 1.530 56.313 54.840 -0.095 0.000 0.748 101 L CB -0.589 41.495 42.059 0.043 0.000 0.891 101 L HN 0.237 nan 8.230 nan 0.000 0.431 102 L N -0.340 120.862 121.223 -0.035 0.000 2.079 102 L HA -0.290 4.050 4.340 0.000 0.000 0.210 102 L C 2.653 179.482 176.870 -0.070 0.000 1.081 102 L CA 1.485 56.310 54.840 -0.025 0.000 0.752 102 L CB -0.382 41.669 42.059 -0.014 0.000 0.896 102 L HN 0.279 nan 8.230 nan 0.000 0.433 103 K N -0.372 119.969 120.400 -0.098 0.000 2.002 103 K HA -0.227 4.093 4.320 0.000 0.000 0.209 103 K C 2.011 178.495 176.600 -0.193 0.000 1.048 103 K CA 1.228 57.445 56.287 -0.116 0.000 0.930 103 K CB -0.349 32.107 32.500 -0.074 0.000 0.714 103 K HN 0.038 nan 8.250 nan 0.000 0.438 104 L N 1.088 122.119 121.223 -0.320 0.000 2.013 104 L HA -0.216 4.124 4.340 0.000 0.000 0.212 104 L C 2.230 178.954 176.870 -0.243 0.000 1.073 104 L CA 1.975 56.615 54.840 -0.333 0.000 0.753 104 L CB -0.674 41.054 42.059 -0.552 0.000 0.890 104 L HN 0.203 nan 8.230 nan 0.000 0.432 105 A N -1.778 120.921 122.820 -0.201 0.000 2.119 105 A HA -0.123 4.197 4.320 0.000 0.000 0.217 105 A C 2.343 179.868 177.584 -0.098 0.000 1.153 105 A CA 1.336 53.298 52.037 -0.125 0.000 0.692 105 A CB -0.764 18.203 19.000 -0.055 0.000 0.799 105 A HN 0.590 nan 8.150 nan 0.000 0.458 106 S N -1.354 114.275 115.700 -0.118 0.000 2.562 106 S HA 0.078 4.548 4.470 0.000 0.000 0.221 106 S C 1.682 176.157 174.600 -0.208 0.000 0.975 106 S CA 0.661 58.794 58.200 -0.112 0.000 0.918 106 S CB -0.068 63.081 63.200 -0.084 0.000 0.772 106 S HN 0.623 nan 8.310 nan 0.000 0.531 107 R N -1.214 119.081 120.500 -0.342 0.000 2.215 107 R HA 0.334 4.674 4.340 0.000 0.000 0.190 107 R C -0.465 175.437 176.300 -0.663 0.000 0.968 107 R CA 0.167 55.877 56.100 -0.649 0.000 1.122 107 R CB 0.312 29.959 30.300 -1.088 0.000 1.151 107 R HN 0.405 nan 8.270 nan 0.000 0.582 108 W N 1.729 122.946 121.300 -0.138 0.000 2.639 108 W HA 0.386 5.046 4.660 0.000 0.000 0.347 108 W C -2.184 174.284 176.519 -0.085 0.000 1.067 108 W CA -2.472 54.810 57.345 -0.105 0.000 1.218 108 W CB 0.663 30.048 29.460 -0.126 0.000 1.393 108 W HN -0.176 nan 8.180 nan 0.000 0.557 109 P HA 0.139 nan 4.420 nan 0.000 0.252 109 P C -0.248 177.179 177.300 0.212 0.000 1.727 109 P CA 0.268 63.468 63.100 0.166 0.000 1.134 109 P CB -0.104 31.686 31.700 0.150 0.000 1.876 110 I N 2.036 122.665 120.570 0.098 0.000 2.416 110 I HA 0.033 4.203 4.170 0.000 0.000 0.288 110 I C 1.173 177.348 176.117 0.097 0.000 1.051 110 I CA 0.475 61.822 61.300 0.077 0.000 1.375 110 I CB 1.179 39.088 38.000 -0.152 0.000 1.407 110 I HN 0.197 nan 8.210 nan 0.000 0.516 111 T N 3.851 118.506 114.554 0.169 0.000 3.038 111 T HA 0.021 4.371 4.350 0.000 0.000 0.244 111 T C -0.207 174.600 174.700 0.179 0.000 1.016 111 T CA 0.525 62.706 62.100 0.135 0.000 1.098 111 T CB 0.036 68.984 68.868 0.133 0.000 0.954 111 T HN 0.606 nan 8.240 nan 0.000 0.469 112 H N 0.351 119.478 119.070 0.095 0.000 2.877 112 H HA 0.613 5.169 4.556 0.000 0.000 0.347 112 H C -1.634 173.749 175.328 0.091 0.000 1.042 112 H CA -0.797 55.290 56.048 0.066 0.000 1.276 112 H CB 0.657 30.446 29.762 0.046 0.000 1.681 112 H HN 0.060 nan 8.280 nan 0.000 0.521 113 L N 5.195 126.165 121.223 -0.422 0.000 2.322 113 L HA 0.426 4.766 4.340 0.000 0.000 0.281 113 L C -1.087 175.432 176.870 -0.585 0.000 1.014 113 L CA -0.888 53.724 54.840 -0.380 0.000 0.815 113 L CB 1.003 42.944 42.059 -0.197 0.000 1.247 113 L HN 0.886 nan 8.230 nan 0.000 0.421 114 H N 2.594 121.352 119.070 -0.521 0.000 2.609 114 H HA 0.596 5.152 4.556 0.000 0.000 0.344 114 H C -0.819 174.302 175.328 -0.345 0.000 1.040 114 H CA -0.196 55.596 56.048 -0.427 0.000 1.216 114 H CB 1.600 31.205 29.762 -0.263 0.000 1.529 114 H HN 0.670 nan 8.280 nan 0.000 0.519 115 T N 1.257 115.290 114.554 -0.868 0.000 2.812 115 T HA 0.350 4.700 4.350 0.000 0.000 0.294 115 T C -0.331 174.134 174.700 -0.392 0.000 1.159 115 T CA -0.946 60.767 62.100 -0.646 0.000 1.008 115 T CB 1.398 69.738 68.868 -0.881 0.000 1.289 115 T HN 0.594 nan 8.240 nan 0.000 0.514 116 D N 0.320 120.650 120.400 -0.117 0.000 2.356 116 D HA 0.162 4.802 4.640 0.000 0.000 0.258 116 D C 0.303 176.765 176.300 0.269 0.000 1.279 116 D CA -0.531 53.529 54.000 0.101 0.000 1.016 116 D CB -0.105 40.785 40.800 0.149 0.000 1.107 116 D HN 0.574 nan 8.370 nan 0.000 0.544 117 N N -1.770 117.056 118.700 0.211 0.000 2.314 117 N HA 0.242 4.982 4.740 0.000 0.000 0.200 117 N C 0.344 175.936 175.510 0.137 0.000 1.135 117 N CA 0.031 53.166 53.050 0.142 0.000 0.835 117 N CB 0.477 38.987 38.487 0.039 0.000 0.989 117 N HN 0.560 nan 8.380 nan 0.000 0.478 118 G N 0.291 109.235 108.800 0.240 0.000 2.257 118 G HA2 0.085 4.045 3.960 0.000 0.000 0.235 118 G HA3 0.085 4.045 3.960 0.000 0.000 0.235 118 G C 1.205 176.130 174.900 0.042 0.000 1.225 118 G CA 0.176 45.353 45.100 0.129 0.000 0.878 118 G HN 0.286 nan 8.290 nan 0.000 0.505 119 A N 3.030 125.838 122.820 -0.020 0.000 1.958 119 A HA -0.238 4.082 4.320 0.000 0.000 0.221 119 A C 2.412 179.964 177.584 -0.054 0.000 1.178 119 A CA 2.149 54.164 52.037 -0.037 0.000 0.642 119 A CB -0.430 18.546 19.000 -0.040 0.000 0.816 119 A HN 0.873 nan 8.150 nan 0.000 0.453 120 N N -0.590 118.023 118.700 -0.146 0.000 2.120 120 N HA -0.164 4.576 4.740 0.000 0.000 0.188 120 N C 1.312 176.760 175.510 -0.105 0.000 1.024 120 N CA 1.830 54.757 53.050 -0.205 0.000 0.852 120 N CB -0.843 37.402 38.487 -0.403 0.000 1.003 120 N HN 0.411 nan 8.380 nan 0.000 0.424 121 F N 1.513 121.526 119.950 0.105 0.000 2.367 121 F HA 0.066 4.593 4.527 0.000 0.000 0.298 121 F C 2.236 178.189 175.800 0.254 0.000 1.094 121 F CA 1.258 59.369 58.000 0.186 0.000 1.409 121 F CB -0.907 38.226 39.000 0.223 0.000 1.064 121 F HN 0.214 nan 8.300 nan 0.000 0.528 122 T N -2.729 111.975 114.554 0.250 0.000 3.163 122 T HA 0.162 4.512 4.350 0.000 0.000 0.252 122 T C 0.790 175.517 174.700 0.044 0.000 1.056 122 T CA 0.082 62.202 62.100 0.033 0.000 0.947 122 T CB -0.863 67.859 68.868 -0.244 0.000 1.016 122 T HN 0.118 nan 8.240 nan 0.000 0.554 123 S N 0.529 116.279 115.700 0.084 0.000 2.596 123 S HA 0.195 4.665 4.470 0.000 0.000 0.260 123 S C 1.242 175.881 174.600 0.065 0.000 1.336 123 S CA -0.440 57.788 58.200 0.047 0.000 0.993 123 S CB 1.178 64.398 63.200 0.033 0.000 0.923 123 S HN 0.182 nan 8.310 nan 0.000 0.567 124 Q N 0.400 120.224 119.800 0.039 0.000 2.123 124 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 124 Q C 2.077 178.111 176.000 0.057 0.000 0.966 124 Q CA 1.958 57.785 55.803 0.039 0.000 0.845 124 Q CB -0.359 28.387 28.738 0.014 0.000 0.907 124 Q HN 0.942 nan 8.270 nan 0.000 0.439 125 E N -1.241 118.991 120.200 0.054 0.000 2.106 125 E HA -0.119 4.231 4.350 0.000 0.000 0.192 125 E C 1.671 178.330 176.600 0.099 0.000 0.984 125 E CA 0.974 57.411 56.400 0.062 0.000 0.806 125 E CB 0.182 29.907 29.700 0.041 0.000 0.750 125 E HN 0.196 nan 8.360 nan 0.000 0.458 126 V N 1.436 121.422 119.914 0.119 0.000 2.358 126 V HA -0.234 3.886 4.120 0.000 0.000 0.246 126 V C 2.459 178.664 176.094 0.185 0.000 1.047 126 V CA 1.808 64.206 62.300 0.163 0.000 1.035 126 V CB -0.457 31.492 31.823 0.211 0.000 0.658 126 V HN 0.257 nan 8.190 nan 0.000 0.452 127 K N -0.775 119.732 120.400 0.179 0.000 2.103 127 K HA -0.210 4.110 4.320 0.000 0.000 0.207 127 K C 2.223 178.962 176.600 0.231 0.000 1.048 127 K CA 1.540 57.944 56.287 0.195 0.000 0.930 127 K CB -0.111 32.477 32.500 0.148 0.000 0.716 127 K HN 0.264 nan 8.250 nan 0.000 0.444 128 M N 0.356 120.078 119.600 0.203 0.000 2.099 128 M HA -0.131 4.349 4.480 0.000 0.000 0.262 128 M C 2.302 178.835 176.300 0.390 0.000 1.067 128 M CA 1.045 56.514 55.300 0.281 0.000 1.124 128 M CB -0.714 31.989 32.600 0.171 0.000 1.353 128 M HN -0.033 nan 8.290 nan 0.000 0.410 129 V N 0.714 120.783 119.914 0.259 0.000 2.287 129 V HA -0.292 3.828 4.120 0.000 0.000 0.248 129 V C 2.687 178.945 176.094 0.273 0.000 1.053 129 V CA 2.023 64.470 62.300 0.245 0.000 1.027 129 V CB -1.353 30.561 31.823 0.150 0.000 0.646 129 V HN 0.512 nan 8.190 nan 0.000 0.447 130 A N -0.977 121.985 122.820 0.236 0.000 1.908 130 A HA -0.308 4.012 4.320 0.000 0.000 0.218 130 A C 1.969 179.688 177.584 0.224 0.000 1.181 130 A CA 2.208 54.362 52.037 0.196 0.000 0.627 130 A CB -0.971 18.139 19.000 0.184 0.000 0.818 130 A HN 0.787 nan 8.150 nan 0.000 0.445 131 W N -1.022 120.358 121.300 0.133 0.000 2.381 131 W HA -0.147 4.514 4.660 0.000 0.000 0.301 131 W C 2.003 178.603 176.519 0.135 0.000 1.205 131 W CA 1.664 59.080 57.345 0.118 0.000 1.285 131 W CB -0.540 28.991 29.460 0.119 0.000 1.133 131 W HN 0.464 nan 8.180 nan 0.000 0.521 132 W N 0.866 122.096 121.300 -0.116 0.000 2.381 132 W HA -0.153 4.507 4.660 0.000 0.000 0.301 132 W C 2.098 178.408 176.519 -0.348 0.000 1.205 132 W CA 2.252 59.338 57.345 -0.432 0.000 1.285 132 W CB -0.460 28.973 29.460 -0.045 0.000 1.133 132 W HN -0.207 nan 8.180 nan 0.000 0.521 133 I N 0.495 121.050 120.570 -0.025 0.000 2.353 133 I HA 0.044 4.214 4.170 0.000 0.000 0.248 133 I C 1.618 177.580 176.117 -0.258 0.000 1.119 133 I CA 1.952 63.152 61.300 -0.166 0.000 1.417 133 I CB -1.673 36.356 38.000 0.048 0.000 1.078 133 I HN 0.262 nan 8.210 nan 0.000 0.421 134 G N 2.264 110.946 108.800 -0.197 0.000 2.526 134 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 134 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 134 G C -0.280 174.589 174.900 -0.051 0.000 1.120 134 G CA -0.437 44.563 45.100 -0.166 0.000 0.904 134 G HN 0.270 nan 8.290 nan 0.000 0.498 135 I N 0.213 120.789 120.570 0.010 0.000 2.433 135 I HA 0.417 4.587 4.170 0.000 0.000 0.292 135 I C 0.471 176.639 176.117 0.084 0.000 1.001 135 I CA -0.845 60.484 61.300 0.048 0.000 1.119 135 I CB 1.917 39.941 38.000 0.039 0.000 1.289 135 I HN 0.235 nan 8.210 nan 0.000 0.438 136 E N 6.134 126.402 120.200 0.114 0.000 2.283 136 E HA 0.264 4.614 4.350 0.000 0.000 0.278 136 E C -1.044 175.642 176.600 0.144 0.000 1.027 136 E CA -0.460 56.029 56.400 0.147 0.000 0.843 136 E CB 1.021 30.817 29.700 0.159 0.000 1.062 136 E HN 0.524 nan 8.360 nan 0.000 0.401 137 Q N 1.559 121.401 119.800 0.070 0.000 2.306 137 Q HA 0.413 4.753 4.340 0.000 0.000 0.265 137 Q C -0.913 174.971 176.000 -0.194 0.000 1.022 137 Q CA -0.833 54.877 55.803 -0.156 0.000 0.853 137 Q CB 2.081 30.709 28.738 -0.184 0.000 1.327 137 Q HN 0.550 nan 8.270 nan 0.000 0.449 138 S N 0.771 116.207 115.700 -0.440 0.000 2.569 138 S HA 0.815 5.285 4.470 0.000 0.000 0.280 138 S C -1.152 173.016 174.600 -0.720 0.000 1.111 138 S CA -0.728 57.340 58.200 -0.222 0.000 0.887 138 S CB 1.042 64.443 63.200 0.336 0.000 1.095 138 S HN 0.426 nan 8.310 nan 0.000 0.476 139 F N 0.299 120.259 119.950 0.017 0.000 2.576 139 F HA 0.809 5.336 4.527 0.000 0.000 0.313 139 F C 1.153 176.948 175.800 -0.008 0.000 1.078 139 F CA 0.310 58.225 58.000 -0.141 0.000 0.921 139 F CB 1.908 40.887 39.000 -0.035 0.000 1.232 139 F HN 1.184 nan 8.300 nan 0.000 0.459 140 G N 0.628 109.494 108.800 0.110 0.000 2.728 140 G HA2 -0.199 3.761 3.960 0.000 0.000 0.269 140 G HA3 -0.199 3.761 3.960 0.000 0.000 0.269 140 G C -0.992 174.086 174.900 0.296 0.000 1.334 140 G CA -0.363 44.848 45.100 0.185 0.000 0.974 140 G HN 0.762 nan 8.290 nan 0.000 0.550 141 V N 3.754 123.827 119.914 0.264 0.000 2.432 141 V HA 0.520 4.640 4.120 0.000 0.000 0.275 141 V C -1.594 174.609 176.094 0.181 0.000 1.043 141 V CA -0.880 61.540 62.300 0.201 0.000 0.925 141 V CB 1.178 33.069 31.823 0.114 0.000 0.985 141 V HN 0.579 nan 8.190 nan 0.000 0.466 142 P HA 0.078 nan 4.420 nan 0.000 0.272 142 P C 0.272 177.559 177.300 -0.022 0.000 1.223 142 P CA -0.171 62.776 63.100 -0.255 0.000 0.784 142 P CB 0.495 31.945 31.700 -0.417 0.000 0.923 143 Y N 1.678 121.925 120.300 -0.089 0.000 2.274 143 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 143 Y C 0.804 176.667 175.900 -0.061 0.000 1.145 143 Y CA 1.270 59.340 58.100 -0.051 0.000 1.203 143 Y CB -0.216 38.214 38.460 -0.050 0.000 0.984 143 Y HN 0.279 nan 8.280 nan 0.000 0.533 144 N N 0.895 119.549 118.700 -0.077 0.000 2.420 144 N HA 0.143 4.883 4.740 0.000 0.000 0.249 144 N C -2.163 173.270 175.510 -0.128 0.000 1.033 144 N CA -2.363 50.607 53.050 -0.133 0.000 0.944 144 N CB 1.342 39.787 38.487 -0.070 0.000 1.113 144 N HN -0.029 nan 8.380 nan 0.000 0.502 145 P HA -0.175 nan 4.420 nan 0.000 0.213 145 P C -0.232 177.024 177.300 -0.073 0.000 1.170 145 P CA 1.415 64.456 63.100 -0.100 0.000 0.902 145 P CB -0.033 31.606 31.700 -0.102 0.000 0.789 146 Q N -0.533 119.224 119.800 -0.071 0.000 2.474 146 Q HA 0.155 4.495 4.340 0.000 0.000 0.256 146 Q C 0.784 176.743 176.000 -0.069 0.000 1.048 146 Q CA 0.692 56.459 55.803 -0.060 0.000 0.922 146 Q CB 0.062 28.765 28.738 -0.058 0.000 1.288 146 Q HN 0.161 nan 8.270 nan 0.000 0.484 147 S N -0.469 115.194 115.700 -0.063 0.000 2.765 147 S HA -0.243 4.227 4.470 0.000 0.000 0.266 147 S C -0.152 174.406 174.600 -0.070 0.000 1.302 147 S CA 1.275 59.429 58.200 -0.076 0.000 1.274 147 S CB -1.340 61.802 63.200 -0.097 0.000 1.559 147 S HN 0.976 nan 8.310 nan 0.000 0.658 148 Q N 1.452 121.222 119.800 -0.049 0.000 2.296 148 Q HA 0.560 4.901 4.340 0.000 0.000 0.257 148 Q C 1.055 177.061 176.000 0.010 0.000 0.942 148 Q CA 1.052 56.845 55.803 -0.017 0.000 0.939 148 Q CB 0.627 29.357 28.738 -0.013 0.000 1.198 148 Q HN 1.602 nan 8.270 nan 0.000 0.429 149 G N 2.437 111.260 108.800 0.038 0.000 2.132 149 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 149 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 149 G C 0.418 175.345 174.900 0.044 0.000 0.989 149 G CA 0.114 45.242 45.100 0.047 0.000 0.676 149 G HN 0.578 nan 8.290 nan 0.000 0.522 150 V N 0.429 120.362 119.914 0.032 0.000 2.283 150 V HA -0.202 3.918 4.120 0.000 0.000 0.243 150 V C 2.963 179.089 176.094 0.052 0.000 1.039 150 V CA 2.388 64.704 62.300 0.028 0.000 1.016 150 V CB -0.623 31.192 31.823 -0.014 0.000 0.650 150 V HN 0.498 nan 8.190 nan 0.000 0.449 151 V N -0.028 119.919 119.914 0.054 0.000 2.332 151 V HA -0.294 3.826 4.120 0.000 0.000 0.248 151 V C 2.375 178.517 176.094 0.081 0.000 1.055 151 V CA 2.187 64.528 62.300 0.067 0.000 1.038 151 V CB -1.083 30.777 31.823 0.062 0.000 0.651 151 V HN 0.510 nan 8.190 nan 0.000 0.450 152 E N 1.145 121.397 120.200 0.087 0.000 2.085 152 E HA -0.132 4.218 4.350 0.000 0.000 0.194 152 E C 2.321 179.021 176.600 0.166 0.000 0.994 152 E CA 1.649 58.117 56.400 0.113 0.000 0.801 152 E CB -0.734 29.034 29.700 0.112 0.000 0.743 152 E HN 0.608 nan 8.360 nan 0.000 0.453 153 A N 0.791 123.684 122.820 0.122 0.000 1.877 153 A HA -0.217 4.103 4.320 0.000 0.000 0.216 153 A C 2.107 179.765 177.584 0.123 0.000 1.186 153 A CA 1.657 53.749 52.037 0.092 0.000 0.620 153 A CB -0.430 18.630 19.000 0.100 0.000 0.822 153 A HN 0.129 nan 8.150 nan 0.000 0.443 154 M N 0.254 119.965 119.600 0.184 0.000 2.106 154 M HA -0.172 4.308 4.480 0.000 0.000 0.259 154 M C 1.743 178.113 176.300 0.116 0.000 1.068 154 M CA 1.408 56.827 55.300 0.198 0.000 1.100 154 M CB -1.774 30.893 32.600 0.112 0.000 1.351 154 M HN 0.431 nan 8.290 nan 0.000 0.404 155 N N -0.023 118.712 118.700 0.059 0.000 2.091 155 N HA -0.199 4.542 4.740 0.000 0.000 0.193 155 N C 1.633 177.077 175.510 -0.108 0.000 1.021 155 N CA 1.327 54.356 53.050 -0.035 0.000 0.862 155 N CB -0.652 37.784 38.487 -0.084 0.000 1.018 155 N HN 0.542 nan 8.380 nan 0.000 0.429 156 H N -0.270 118.749 119.070 -0.085 0.000 2.333 156 H HA -0.014 4.542 4.556 0.000 0.000 0.302 156 H C 1.798 177.047 175.328 -0.131 0.000 1.075 156 H CA 1.075 57.038 56.048 -0.142 0.000 1.348 156 H CB -0.222 29.397 29.762 -0.239 0.000 1.393 156 H HN 0.415 nan 8.280 nan 0.000 0.509 157 H N 0.476 119.618 119.070 0.121 0.000 2.352 157 H HA -0.129 4.427 4.556 0.000 0.000 0.299 157 H C 2.523 177.866 175.328 0.025 0.000 1.097 157 H CA 1.022 57.102 56.048 0.054 0.000 1.311 157 H CB -0.538 29.241 29.762 0.028 0.000 1.377 157 H HN 0.192 nan 8.280 nan 0.000 0.504 158 L N 1.523 122.823 121.223 0.128 0.000 2.012 158 L HA -0.185 4.155 4.340 0.000 0.000 0.210 158 L C 2.196 179.087 176.870 0.034 0.000 1.073 158 L CA 1.825 56.701 54.840 0.060 0.000 0.748 158 L CB -0.435 41.643 42.059 0.031 0.000 0.891 158 L HN 0.016 nan 8.230 nan 0.000 0.431 159 K N -0.736 119.670 120.400 0.009 0.000 2.057 159 K HA -0.136 4.184 4.320 0.000 0.000 0.207 159 K C 1.869 178.479 176.600 0.016 0.000 1.049 159 K CA 1.408 57.692 56.287 -0.005 0.000 0.931 159 K CB -0.251 32.222 32.500 -0.045 0.000 0.714 159 K HN 0.376 nan 8.250 nan 0.000 0.440 160 N N 0.991 119.713 118.700 0.036 0.000 2.104 160 N HA -0.200 4.540 4.740 0.000 0.000 0.190 160 N C 1.812 177.333 175.510 0.020 0.000 1.024 160 N CA 1.194 54.266 53.050 0.037 0.000 0.853 160 N CB -0.258 38.269 38.487 0.067 0.000 1.008 160 N HN 0.155 nan 8.380 nan 0.000 0.424 161 Q N 0.832 120.654 119.800 0.036 0.000 2.079 161 Q HA 0.060 4.400 4.340 0.000 0.000 0.200 161 Q C 1.909 177.921 176.000 0.020 0.000 0.974 161 Q CA 0.933 56.752 55.803 0.027 0.000 0.840 161 Q CB -0.268 28.499 28.738 0.049 0.000 0.898 161 Q HN 0.294 nan 8.270 nan 0.000 0.430 162 I N 0.204 120.789 120.570 0.025 0.000 2.194 162 I HA -0.284 3.886 4.170 0.000 0.000 0.246 162 I C 2.309 178.432 176.117 0.011 0.000 1.093 162 I CA 1.683 62.997 61.300 0.023 0.000 1.355 162 I CB -1.442 36.568 38.000 0.016 0.000 1.046 162 I HN 0.303 nan 8.210 nan 0.000 0.413 163 S N 1.180 116.880 115.700 -0.001 0.000 2.356 163 S HA -0.188 4.282 4.470 0.000 0.000 0.223 163 S C 2.149 176.728 174.600 -0.036 0.000 1.032 163 S CA 1.243 59.436 58.200 -0.011 0.000 1.005 163 S CB -0.161 63.033 63.200 -0.010 0.000 0.867 163 S HN 0.411 nan 8.310 nan 0.000 0.449 164 R N 0.783 121.232 120.500 -0.085 0.000 2.193 164 R HA 0.078 4.418 4.340 0.000 0.000 0.229 164 R C 1.998 178.239 176.300 -0.099 0.000 1.110 164 R CA 1.521 57.492 56.100 -0.215 0.000 0.988 164 R CB -0.439 29.582 30.300 -0.464 0.000 0.871 164 R HN 0.734 nan 8.270 nan 0.000 0.458 165 I N -2.987 117.587 120.570 0.006 0.000 4.050 165 I HA 0.260 4.430 4.170 0.000 0.000 0.327 165 I C 1.553 177.703 176.117 0.056 0.000 1.473 165 I CA -0.326 61.023 61.300 0.081 0.000 1.124 165 I CB 0.394 38.467 38.000 0.121 0.000 1.129 165 I HN -0.218 nan 8.210 nan 0.000 0.428 166 R N 2.877 123.397 120.500 0.034 0.000 2.119 166 R HA -0.208 4.132 4.340 0.000 0.000 0.246 166 R C 1.479 177.796 176.300 0.030 0.000 1.146 166 R CA 2.537 58.654 56.100 0.028 0.000 0.962 166 R CB -0.494 29.817 30.300 0.018 0.000 0.863 166 R HN 0.577 nan 8.270 nan 0.000 0.442 167 E N -0.031 120.189 120.200 0.033 0.000 2.511 167 E HA -0.069 4.281 4.350 0.000 0.000 0.196 167 E C 1.235 177.851 176.600 0.027 0.000 1.066 167 E CA 0.545 56.962 56.400 0.028 0.000 0.871 167 E CB -0.074 29.644 29.700 0.029 0.000 0.863 167 E HN 0.507 nan 8.360 nan 0.000 0.520 168 Q N -0.005 119.814 119.800 0.032 0.000 2.392 168 Q HA 0.345 4.685 4.340 0.000 0.000 0.203 168 Q C 0.027 176.042 176.000 0.023 0.000 0.917 168 Q CA 0.462 56.281 55.803 0.026 0.000 0.939 168 Q CB 0.633 29.390 28.738 0.032 0.000 1.063 168 Q HN 0.240 nan 8.270 nan 0.000 0.516 169 A N -0.166 122.669 122.820 0.025 0.000 2.604 169 A HA 0.393 4.713 4.320 0.000 0.000 0.295 169 A C -0.531 177.065 177.584 0.019 0.000 1.067 169 A CA -0.790 51.260 52.037 0.022 0.000 0.683 169 A CB 0.990 20.006 19.000 0.026 0.000 1.281 169 A HN -0.069 nan 8.150 nan 0.000 0.407 170 N N 0.502 119.212 118.700 0.016 0.000 2.124 170 N HA -0.004 4.736 4.740 0.000 0.000 0.189 170 N C 1.041 176.559 175.510 0.013 0.000 1.050 170 N CA 1.988 55.045 53.050 0.013 0.000 0.848 170 N CB -0.808 37.685 38.487 0.011 0.000 1.027 170 N HN 0.917 nan 8.380 nan 0.000 0.435 171 T N 0.017 114.579 114.554 0.013 0.000 2.903 171 T HA 0.176 4.526 4.350 0.000 0.000 0.314 171 T C 1.719 176.426 174.700 0.013 0.000 1.078 171 T CA -0.290 61.817 62.100 0.011 0.000 1.114 171 T CB 0.851 69.725 68.868 0.011 0.000 0.987 171 T HN 0.033 nan 8.240 nan 0.000 0.548 172 I N 0.788 121.364 120.570 0.009 0.000 2.500 172 I HA -0.092 4.078 4.170 0.000 0.000 0.252 172 I C 2.452 178.574 176.117 0.008 0.000 1.142 172 I CA 0.989 62.294 61.300 0.008 0.000 1.451 172 I CB -0.378 37.623 38.000 0.002 0.000 1.093 172 I HN 0.729 nan 8.210 nan 0.000 0.430 173 E N 0.614 120.817 120.200 0.006 0.000 2.086 173 E HA -0.225 4.125 4.350 0.000 0.000 0.200 173 E C 2.059 178.671 176.600 0.020 0.000 1.012 173 E CA 2.194 58.599 56.400 0.008 0.000 0.812 173 E CB -0.430 29.275 29.700 0.008 0.000 0.743 173 E HN 0.362 nan 8.360 nan 0.000 0.453 174 T N 0.296 114.864 114.554 0.023 0.000 2.732 174 T HA -0.080 4.270 4.350 0.000 0.000 0.261 174 T C 1.861 176.585 174.700 0.040 0.000 1.040 174 T CA 0.850 62.968 62.100 0.031 0.000 1.145 174 T CB -0.282 68.602 68.868 0.027 0.000 0.866 174 T HN 0.021 nan 8.240 nan 0.000 0.427 175 I N 1.187 121.779 120.570 0.036 0.000 2.361 175 I HA -0.116 4.054 4.170 0.000 0.000 0.251 175 I C 2.239 178.386 176.117 0.050 0.000 1.133 175 I CA 0.802 62.128 61.300 0.044 0.000 1.413 175 I CB -0.318 37.702 38.000 0.035 0.000 1.073 175 I HN 0.030 nan 8.210 nan 0.000 0.424 176 V N 0.369 120.305 119.914 0.038 0.000 2.261 176 V HA -0.311 3.809 4.120 0.000 0.000 0.246 176 V C 2.439 178.570 176.094 0.062 0.000 1.047 176 V CA 2.148 64.470 62.300 0.038 0.000 1.015 176 V CB -0.628 31.205 31.823 0.016 0.000 0.642 176 V HN 0.368 nan 8.190 nan 0.000 0.446 177 L N -1.193 120.072 121.223 0.070 0.000 2.079 177 L HA -0.254 4.086 4.340 0.000 0.000 0.210 177 L C 2.521 179.467 176.870 0.128 0.000 1.081 177 L CA 1.764 56.662 54.840 0.097 0.000 0.752 177 L CB -0.526 41.586 42.059 0.088 0.000 0.896 177 L HN 0.335 nan 8.230 nan 0.000 0.433 178 M N -0.665 119.004 119.600 0.116 0.000 2.132 178 M HA -0.160 4.320 4.480 0.000 0.000 0.263 178 M C 2.543 178.959 176.300 0.194 0.000 1.065 178 M CA 1.812 57.206 55.300 0.155 0.000 1.122 178 M CB -0.481 32.194 32.600 0.126 0.000 1.365 178 M HN 0.304 nan 8.290 nan 0.000 0.411 179 A N -0.096 122.805 122.820 0.135 0.000 1.902 179 A HA -0.098 4.222 4.320 0.000 0.000 0.217 179 A C 2.249 179.891 177.584 0.096 0.000 1.181 179 A CA 1.564 53.669 52.037 0.113 0.000 0.623 179 A CB -1.001 18.042 19.000 0.073 0.000 0.818 179 A HN 0.289 nan 8.150 nan 0.000 0.443 180 V N -0.339 119.629 119.914 0.090 0.000 2.287 180 V HA -0.320 3.800 4.120 0.000 0.000 0.248 180 V C 2.470 178.600 176.094 0.059 0.000 1.053 180 V CA 2.588 64.913 62.300 0.042 0.000 1.027 180 V CB -1.082 30.775 31.823 0.055 0.000 0.646 180 V HN 0.865 nan 8.190 nan 0.000 0.447 181 H N -0.380 118.744 119.070 0.091 0.000 2.319 181 H HA -0.239 4.317 4.556 0.000 0.000 0.297 181 H C 2.269 177.686 175.328 0.148 0.000 1.097 181 H CA 2.605 58.761 56.048 0.180 0.000 1.285 181 H CB -0.552 29.305 29.762 0.158 0.000 1.368 181 H HN 0.452 nan 8.280 nan 0.000 0.495 182 C N 0.248 119.607 119.300 0.098 0.000 2.413 182 C HA -0.163 4.297 4.460 0.000 0.000 0.276 182 C C 2.907 177.870 174.990 -0.046 0.000 1.236 182 C CA 1.342 60.382 59.018 0.036 0.000 1.735 182 C CB -1.003 26.830 27.740 0.155 0.000 2.031 182 C HN 0.649 nan 8.230 nan 0.000 0.474 183 M N 0.713 120.278 119.600 -0.058 0.000 2.229 183 M HA -0.089 4.391 4.480 0.000 0.000 0.264 183 M C 1.706 177.879 176.300 -0.210 0.000 1.063 183 M CA 1.393 56.627 55.300 -0.110 0.000 1.114 183 M CB -0.541 31.999 32.600 -0.101 0.000 1.387 183 M HN 0.431 nan 8.290 nan 0.000 0.420 184 N N -0.418 118.092 118.700 -0.317 0.000 2.376 184 N HA 0.018 4.758 4.740 0.000 0.000 0.177 184 N C 1.042 176.186 175.510 -0.610 0.000 1.024 184 N CA 1.161 53.890 53.050 -0.536 0.000 0.893 184 N CB 0.139 38.152 38.487 -0.791 0.000 0.980 184 N HN 0.262 nan 8.380 nan 0.000 0.439 185 F N 0.149 119.952 119.950 -0.245 0.000 2.752 185 F HA 0.307 4.834 4.527 0.000 0.000 0.310 185 F C 1.438 177.105 175.800 -0.222 0.000 1.097 185 F CA 0.155 57.998 58.000 -0.261 0.000 1.238 185 F CB 0.652 39.373 39.000 -0.464 0.000 1.061 185 F HN -0.193 nan 8.300 nan 0.000 0.591 186 K N 0.265 120.636 120.400 -0.049 0.000 2.402 186 K HA 0.282 4.602 4.320 0.000 0.000 0.203 186 K C 0.208 176.814 176.600 0.010 0.000 1.077 186 K CA 0.052 56.330 56.287 -0.015 0.000 1.051 186 K CB 0.698 33.193 32.500 -0.009 0.000 0.907 186 K HN 0.127 nan 8.250 nan 0.000 0.554 187 R N 1.611 122.095 120.500 -0.028 0.000 2.254 187 R HA 0.300 4.640 4.340 0.000 0.000 0.318 187 R C -0.106 176.168 176.300 -0.044 0.000 1.031 187 R CA -0.242 55.840 56.100 -0.029 0.000 0.905 187 R CB 1.316 31.578 30.300 -0.063 0.000 1.050 187 R HN -0.054 nan 8.270 nan 0.000 0.456 188 R N 1.466 121.950 120.500 -0.027 0.000 2.621 188 R HA 0.600 4.940 4.340 0.000 0.000 0.292 188 R C -0.673 175.603 176.300 -0.041 0.000 0.969 188 R CA -0.298 55.772 56.100 -0.050 0.000 0.887 188 R CB 1.866 32.132 30.300 -0.056 0.000 1.180 188 R HN 0.844 nan 8.270 nan 0.000 0.450 189 G N 1.100 109.866 108.800 -0.057 0.000 2.452 189 G HA2 0.404 4.364 3.960 0.000 0.000 0.224 189 G HA3 0.404 4.364 3.960 0.000 0.000 0.224 189 G C -0.155 174.713 174.900 -0.054 0.000 1.208 189 G CA 0.045 45.118 45.100 -0.046 0.000 0.946 189 G HN 1.125 nan 8.290 nan 0.000 0.481 190 G N -0.985 107.786 108.800 -0.049 0.000 2.645 190 G HA2 0.117 4.077 3.960 0.000 0.000 0.239 190 G HA3 0.117 4.077 3.960 0.000 0.000 0.239 190 G C 1.048 175.923 174.900 -0.042 0.000 1.331 190 G CA 0.645 45.715 45.100 -0.050 0.000 0.890 190 G HN 1.888 nan 8.290 nan 0.000 0.572 191 I N 1.141 121.686 120.570 -0.042 0.000 2.142 191 I HA 0.153 4.323 4.170 0.000 0.000 0.240 191 I C 2.569 178.667 176.117 -0.032 0.000 1.078 191 I CA 3.075 64.354 61.300 -0.034 0.000 1.343 191 I CB -0.693 37.286 38.000 -0.034 0.000 1.046 191 I HN 1.117 nan 8.210 nan 0.000 0.405 192 G N -0.463 108.314 108.800 -0.038 0.000 3.609 192 G HA2 0.058 4.018 3.960 0.000 0.000 0.280 192 G HA3 0.058 4.018 3.960 0.000 0.000 0.280 192 G C -0.041 174.831 174.900 -0.047 0.000 1.155 192 G CA 0.058 45.136 45.100 -0.036 0.000 0.876 192 G HN 0.406 nan 8.290 nan 0.000 0.535 193 D N 0.673 121.043 120.400 -0.049 0.000 2.740 193 D HA -0.167 4.474 4.640 0.000 0.000 0.231 193 D C 0.804 177.039 176.300 -0.109 0.000 1.194 193 D CA 1.177 55.139 54.000 -0.063 0.000 0.673 193 D CB -0.997 39.778 40.800 -0.042 0.000 0.995 193 D HN 0.631 nan 8.370 nan 0.000 0.411 194 M N -2.418 117.120 119.600 -0.103 0.000 2.690 194 M HA 0.511 4.991 4.480 0.000 0.000 0.302 194 M C 0.535 176.770 176.300 -0.109 0.000 1.234 194 M CA -0.999 54.226 55.300 -0.125 0.000 0.853 194 M CB 1.978 34.519 32.600 -0.099 0.000 1.748 194 M HN -0.063 nan 8.290 nan 0.000 0.469 195 T N -2.345 112.143 114.554 -0.109 0.000 2.882 195 T HA 0.382 4.732 4.350 0.000 0.000 0.287 195 T C -2.213 172.423 174.700 -0.106 0.000 1.014 195 T CA -1.330 60.708 62.100 -0.103 0.000 1.049 195 T CB 0.656 69.471 68.868 -0.088 0.000 1.001 195 T HN 0.483 nan 8.240 nan 0.000 0.525 196 P HA -0.152 nan 4.420 nan 0.000 0.216 196 P C 1.963 179.254 177.300 -0.015 0.000 1.153 196 P CA 1.306 64.361 63.100 -0.074 0.000 0.858 196 P CB -0.159 31.477 31.700 -0.108 0.000 0.789 197 S N -0.587 115.075 115.700 -0.064 0.000 2.359 197 S HA -0.256 4.214 4.470 0.000 0.000 0.223 197 S C 1.863 176.403 174.600 -0.100 0.000 1.039 197 S CA 1.724 59.870 58.200 -0.089 0.000 1.042 197 S CB -0.862 62.090 63.200 -0.413 0.000 0.915 197 S HN 0.179 nan 8.310 nan 0.000 0.439 198 E N 0.376 120.537 120.200 -0.065 0.000 2.058 198 E HA -0.189 4.161 4.350 0.000 0.000 0.194 198 E C 2.495 179.050 176.600 -0.075 0.000 0.997 198 E CA 1.117 57.491 56.400 -0.044 0.000 0.801 198 E CB -0.227 29.449 29.700 -0.040 0.000 0.746 198 E HN 0.433 nan 8.360 nan 0.000 0.450 199 R N 0.543 120.990 120.500 -0.090 0.000 2.073 199 R HA -0.172 4.168 4.340 0.000 0.000 0.234 199 R C 2.485 178.704 176.300 -0.135 0.000 1.134 199 R CA 1.085 57.129 56.100 -0.093 0.000 0.952 199 R CB -0.256 29.995 30.300 -0.083 0.000 0.850 199 R HN 0.134 nan 8.270 nan 0.000 0.433 200 L N 0.827 121.917 121.223 -0.222 0.000 1.994 200 L HA -0.136 4.204 4.340 0.000 0.000 0.208 200 L C 1.970 178.656 176.870 -0.308 0.000 1.071 200 L CA 1.657 56.251 54.840 -0.409 0.000 0.745 200 L CB -0.528 41.056 42.059 -0.791 0.000 0.892 200 L HN 0.118 nan 8.230 nan 0.000 0.431 201 I N 0.344 120.787 120.570 -0.212 0.000 2.208 201 I HA -0.316 3.854 4.170 0.000 0.000 0.245 201 I C 2.341 178.423 176.117 -0.059 0.000 1.097 201 I CA 1.698 62.949 61.300 -0.081 0.000 1.363 201 I CB -0.718 37.274 38.000 -0.014 0.000 1.051 201 I HN 0.457 nan 8.210 nan 0.000 0.413 202 N N -0.245 118.416 118.700 -0.065 0.000 2.188 202 N HA -0.144 4.596 4.740 0.000 0.000 0.184 202 N C 1.879 177.362 175.510 -0.044 0.000 1.018 202 N CA 1.299 54.323 53.050 -0.043 0.000 0.858 202 N CB -0.046 38.416 38.487 -0.041 0.000 0.989 202 N HN 0.240 nan 8.380 nan 0.000 0.426 203 M N -0.373 119.188 119.600 -0.065 0.000 2.132 203 M HA -0.082 4.398 4.480 0.000 0.000 0.263 203 M C 1.823 178.102 176.300 -0.035 0.000 1.065 203 M CA 1.111 56.383 55.300 -0.047 0.000 1.122 203 M CB -0.272 32.300 32.600 -0.047 0.000 1.365 203 M HN 0.208 nan 8.290 nan 0.000 0.411 204 I N -0.122 120.417 120.570 -0.051 0.000 2.226 204 I HA -0.269 3.901 4.170 0.000 0.000 0.245 204 I C 2.206 178.322 176.117 -0.001 0.000 1.100 204 I CA 1.401 62.693 61.300 -0.014 0.000 1.374 204 I CB -0.649 37.355 38.000 0.006 0.000 1.057 204 I HN 0.336 nan 8.210 nan 0.000 0.413 205 T N -0.419 114.131 114.554 -0.007 0.000 2.821 205 T HA -0.091 4.259 4.350 0.000 0.000 0.267 205 T C 1.123 175.821 174.700 -0.004 0.000 1.046 205 T CA 1.451 63.550 62.100 -0.002 0.000 1.139 205 T CB -0.475 68.391 68.868 -0.003 0.000 0.871 205 T HN 0.547 nan 8.240 nan 0.000 0.454 206 T N 0.000 114.549 114.554 -0.008 0.000 3.816 206 T HA 0.000 4.350 4.350 0.000 0.000 0.228 206 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 206 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658