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 1npy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MINKDTQLCM SLSGRPSNFG TTFHNYLYDK LGLNFIYKAF TTQDIEHAIK DATA SEQUENCE GVRALGIRGC AVSMPFKETC MPFLDEIHPS AQAIESVNTI VNDNGFLRAY DATA SEQUENCE NTDYIAIVKL IEKYHLNKNA KVIVHGSGGM AKAVVAAFKN SGFEKLKIYA DATA SEQUENCE RNVKTGQYLA ALYGYAYINS LENQQADILV NVTSIGMKGG KEEMDLAFPK DATA SEQUENCE AFIDNASVAF DVVAMPVETP FIRYAQARGK QTISGAAVIV LQAVEQFELY DATA SEQUENCE THQRPSDELI AEAAAFARTK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 I N 3.217 123.802 120.570 0.024 0.000 2.752 2 I HA 0.133 4.303 4.170 0.000 0.000 0.287 2 I C 0.353 176.470 176.117 -0.000 0.000 1.188 2 I CA 0.343 61.651 61.300 0.014 0.000 1.427 2 I CB 0.478 38.489 38.000 0.019 0.000 1.365 2 I HN 0.756 nan 8.210 nan 0.000 0.585 3 N N 3.818 122.509 118.700 -0.015 0.000 2.831 3 N HA 0.290 5.030 4.740 0.000 0.000 0.276 3 N C 0.120 175.608 175.510 -0.036 0.000 1.416 3 N CA -1.093 51.944 53.050 -0.021 0.000 0.799 3 N CB 0.632 39.108 38.487 -0.019 0.000 1.554 3 N HN 0.493 nan 8.380 nan 0.000 0.541 4 K N -1.227 119.152 120.400 -0.035 0.000 2.280 4 K HA -0.105 4.215 4.320 0.000 0.000 0.202 4 K C -0.395 176.167 176.600 -0.064 0.000 1.047 4 K CA 1.437 57.697 56.287 -0.044 0.000 0.942 4 K CB -0.252 32.227 32.500 -0.035 0.000 0.739 4 K HN 0.498 nan 8.250 nan 0.000 0.457 5 D N 1.326 121.685 120.400 -0.068 0.000 2.339 5 D HA 0.001 4.641 4.640 0.000 0.000 0.217 5 D C -0.101 176.114 176.300 -0.141 0.000 1.050 5 D CA 0.330 54.274 54.000 -0.092 0.000 0.856 5 D CB 0.203 40.960 40.800 -0.072 0.000 0.922 5 D HN 0.139 nan 8.370 nan 0.000 0.518 6 T N 2.706 117.181 114.554 -0.132 0.000 2.902 6 T HA 0.002 4.352 4.350 0.000 0.000 0.301 6 T C 0.638 175.163 174.700 -0.292 0.000 1.012 6 T CA -0.045 61.941 62.100 -0.189 0.000 1.151 6 T CB 0.998 69.801 68.868 -0.109 0.000 0.946 6 T HN -0.047 nan 8.240 nan 0.000 0.542 7 Q N 1.957 121.431 119.800 -0.543 0.000 2.288 7 Q HA 0.328 4.668 4.340 0.000 0.000 0.254 7 Q C -0.338 175.387 176.000 -0.459 0.000 0.932 7 Q CA -0.647 54.763 55.803 -0.656 0.000 0.902 7 Q CB 1.505 29.449 28.738 -1.323 0.000 1.203 7 Q HN 0.486 nan 8.270 nan 0.000 0.415 8 L N 2.512 123.566 121.223 -0.282 0.000 2.289 8 L HA 0.339 4.679 4.340 0.000 0.000 0.285 8 L C -1.027 175.737 176.870 -0.177 0.000 1.049 8 L CA -0.095 54.652 54.840 -0.155 0.000 0.804 8 L CB 0.967 42.966 42.059 -0.100 0.000 1.195 8 L HN 0.672 nan 8.230 nan 0.000 0.428 9 C N 5.771 125.011 119.300 -0.100 0.000 2.562 9 C HA 0.904 5.364 4.460 0.000 0.000 0.332 9 C C 0.137 174.779 174.990 -0.580 0.000 1.201 9 C CA -0.754 58.099 59.018 -0.274 0.000 1.803 9 C CB 1.379 29.085 27.740 -0.056 0.000 2.328 9 C HN 0.996 nan 8.230 nan 0.000 0.500 10 M N 0.715 119.848 119.600 -0.778 0.000 3.084 10 M HA 0.705 5.185 4.480 0.000 0.000 0.273 10 M C -0.981 175.074 176.300 -0.409 0.000 1.242 10 M CA -0.284 54.600 55.300 -0.694 0.000 0.819 10 M CB 1.805 34.303 32.600 -0.169 0.000 1.625 10 M HN 0.609 nan 8.290 nan 0.000 0.493 11 S N 0.355 116.033 115.700 -0.037 0.000 2.599 11 S HA 0.883 5.353 4.470 0.000 0.000 0.287 11 S C -1.240 173.481 174.600 0.201 0.000 1.105 11 S CA -0.849 57.454 58.200 0.171 0.000 0.899 11 S CB 2.114 65.511 63.200 0.328 0.000 1.100 11 S HN 0.791 nan 8.310 nan 0.000 0.482 12 L N 1.895 123.236 121.223 0.197 0.000 2.376 12 L HA 0.783 5.123 4.340 0.000 0.000 0.275 12 L C -0.503 176.599 176.870 0.387 0.000 0.987 12 L CA -0.234 54.735 54.840 0.215 0.000 0.828 12 L CB 1.920 44.000 42.059 0.035 0.000 1.249 12 L HN 0.957 nan 8.230 nan 0.000 0.409 13 S N 1.140 117.107 115.700 0.445 0.000 2.547 13 S HA 0.468 4.938 4.470 0.000 0.000 0.270 13 S C 0.718 175.500 174.600 0.303 0.000 1.150 13 S CA 0.069 58.484 58.200 0.358 0.000 0.850 13 S CB 1.657 64.988 63.200 0.219 0.000 1.118 13 S HN 0.738 nan 8.310 nan 0.000 0.461 14 G N 1.992 110.812 108.800 0.033 0.000 2.432 14 G HA2 0.016 3.976 3.960 0.000 0.000 0.219 14 G HA3 0.016 3.976 3.960 0.000 0.000 0.219 14 G C 0.553 175.483 174.900 0.049 0.000 1.135 14 G CA 0.591 45.689 45.100 -0.003 0.000 0.767 14 G HN 0.527 nan 8.290 nan 0.000 0.550 15 R N 0.409 120.939 120.500 0.051 0.000 2.639 15 R HA 0.303 4.643 4.340 0.000 0.000 0.273 15 R C -2.796 173.548 176.300 0.074 0.000 1.732 15 R CA -1.935 54.195 56.100 0.050 0.000 1.586 15 R CB 0.815 31.128 30.300 0.022 0.000 1.263 15 R HN 0.122 nan 8.270 nan 0.000 0.615 16 P HA 0.018 nan 4.420 nan 0.000 0.264 16 P C 0.035 177.394 177.300 0.098 0.000 1.183 16 P CA 0.329 63.498 63.100 0.116 0.000 0.763 16 P CB 0.818 32.585 31.700 0.112 0.000 0.807 17 S N 1.650 117.423 115.700 0.122 0.000 2.713 17 S HA 0.253 4.724 4.470 0.000 0.000 0.283 17 S C 1.046 175.726 174.600 0.134 0.000 1.161 17 S CA -0.660 57.611 58.200 0.119 0.000 0.999 17 S CB 0.419 63.705 63.200 0.144 0.000 1.039 17 S HN 0.277 nan 8.310 nan 0.000 0.548 18 N N 0.718 119.488 118.700 0.115 0.000 2.353 18 N HA 0.073 4.814 4.740 0.000 0.000 0.185 18 N C 1.018 176.590 175.510 0.103 0.000 1.098 18 N CA 0.160 53.266 53.050 0.093 0.000 0.872 18 N CB -0.316 38.194 38.487 0.037 0.000 0.970 18 N HN 0.634 nan 8.380 nan 0.000 0.467 19 F N 1.756 121.719 119.950 0.022 0.000 2.046 19 F HA -0.083 4.444 4.527 0.000 0.000 0.297 19 F C 2.281 178.105 175.800 0.040 0.000 1.123 19 F CA 1.921 59.922 58.000 0.002 0.000 1.199 19 F CB -0.692 38.286 39.000 -0.036 0.000 0.972 19 F HN 0.009 nan 8.300 nan 0.000 0.474 20 G N -1.078 107.817 108.800 0.159 0.000 2.440 20 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 20 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 20 G C 1.634 176.424 174.900 -0.184 0.000 1.154 20 G CA 1.416 46.533 45.100 0.028 0.000 0.767 20 G HN 0.414 nan 8.290 nan 0.000 0.552 21 T N 0.840 115.401 114.554 0.012 0.000 2.720 21 T HA -0.132 4.218 4.350 0.000 0.000 0.268 21 T C 2.639 177.375 174.700 0.060 0.000 1.037 21 T CA 1.880 64.068 62.100 0.145 0.000 1.144 21 T CB -0.463 68.546 68.868 0.235 0.000 0.864 21 T HN 0.318 nan 8.240 nan 0.000 0.444 22 T N 1.440 115.983 114.554 -0.019 0.000 2.770 22 T HA 0.027 4.377 4.350 0.000 0.000 0.263 22 T C 1.546 176.247 174.700 0.003 0.000 1.039 22 T CA 0.822 62.909 62.100 -0.020 0.000 1.142 22 T CB -0.488 68.270 68.868 -0.184 0.000 0.868 22 T HN 0.330 nan 8.240 nan 0.000 0.435 23 F N 1.574 121.285 119.950 -0.399 0.000 2.069 23 F HA -0.164 4.363 4.527 0.000 0.000 0.298 23 F C 2.348 177.935 175.800 -0.355 0.000 1.113 23 F CA 1.686 59.397 58.000 -0.480 0.000 1.214 23 F CB -0.426 38.039 39.000 -0.892 0.000 0.978 23 F HN 0.249 nan 8.300 nan 0.000 0.474 24 H N -0.557 118.358 119.070 -0.259 0.000 2.357 24 H HA -0.081 4.475 4.556 0.000 0.000 0.301 24 H C 1.963 176.894 175.328 -0.661 0.000 1.082 24 H CA 2.089 57.861 56.048 -0.460 0.000 1.342 24 H CB -0.616 28.879 29.762 -0.446 0.000 1.389 24 H HN 0.342 nan 8.280 nan 0.000 0.511 25 N N -0.518 118.113 118.700 -0.116 0.000 2.149 25 N HA -0.220 4.521 4.740 0.000 0.000 0.188 25 N C 1.449 176.992 175.510 0.054 0.000 1.019 25 N CA 1.037 54.138 53.050 0.085 0.000 0.857 25 N CB -0.175 38.455 38.487 0.239 0.000 0.997 25 N HN 0.300 nan 8.380 nan 0.000 0.426 26 Y N 1.551 121.787 120.300 -0.106 0.000 2.128 26 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 26 Y C 1.831 177.583 175.900 -0.247 0.000 1.154 26 Y CA 1.402 59.396 58.100 -0.176 0.000 1.149 26 Y CB -0.270 38.063 38.460 -0.212 0.000 0.976 26 Y HN 0.015 nan 8.280 nan 0.000 0.505 27 L N -1.290 119.758 121.223 -0.293 0.000 2.093 27 L HA -0.245 4.096 4.340 0.000 0.000 0.208 27 L C 2.211 179.044 176.870 -0.061 0.000 1.085 27 L CA 0.995 55.609 54.840 -0.376 0.000 0.755 27 L CB -0.814 40.783 42.059 -0.770 0.000 0.904 27 L HN 0.242 nan 8.230 nan 0.000 0.435 28 Y N 0.141 120.510 120.300 0.116 0.000 2.128 28 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 28 Y C 2.437 178.347 175.900 0.018 0.000 1.154 28 Y CA 1.340 59.515 58.100 0.125 0.000 1.149 28 Y CB -1.039 37.538 38.460 0.196 0.000 0.976 28 Y HN 0.307 nan 8.280 nan 0.000 0.505 29 D N -0.187 120.271 120.400 0.097 0.000 2.084 29 D HA -0.152 4.488 4.640 0.000 0.000 0.194 29 D C 1.933 178.155 176.300 -0.130 0.000 0.990 29 D CA 1.470 55.453 54.000 -0.030 0.000 0.826 29 D CB 0.118 40.853 40.800 -0.108 0.000 0.971 29 D HN -0.086 nan 8.370 nan 0.000 0.453 30 K N -0.102 120.127 120.400 -0.285 0.000 2.147 30 K HA -0.017 4.304 4.320 0.000 0.000 0.205 30 K C 1.962 178.476 176.600 -0.143 0.000 1.049 30 K CA 0.653 56.761 56.287 -0.298 0.000 0.936 30 K CB -0.322 31.894 32.500 -0.474 0.000 0.722 30 K HN 0.374 nan 8.250 nan 0.000 0.446 31 L N -0.371 120.814 121.223 -0.063 0.000 2.607 31 L HA 0.172 4.512 4.340 0.000 0.000 0.228 31 L C 0.784 177.675 176.870 0.036 0.000 1.123 31 L CA 0.214 55.057 54.840 0.004 0.000 0.890 31 L CB -0.131 41.970 42.059 0.069 0.000 1.103 31 L HN 0.279 nan 8.230 nan 0.000 0.468 32 G N 1.305 110.125 108.800 0.035 0.000 2.221 32 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 32 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 32 G C 0.012 174.961 174.900 0.080 0.000 1.041 32 G CA -0.064 45.063 45.100 0.045 0.000 0.807 32 G HN 0.246 nan 8.290 nan 0.000 0.502 33 L N -0.291 121.007 121.223 0.124 0.000 2.334 33 L HA 0.396 4.736 4.340 0.000 0.000 0.277 33 L C 0.724 177.704 176.870 0.183 0.000 1.075 33 L CA -1.032 53.898 54.840 0.150 0.000 0.804 33 L CB 1.204 43.312 42.059 0.082 0.000 1.174 33 L HN 0.100 nan 8.230 nan 0.000 0.438 34 N N 2.598 121.423 118.700 0.207 0.000 3.124 34 N HA 0.288 5.028 4.740 0.000 0.000 0.284 34 N C -1.457 174.031 175.510 -0.036 0.000 1.209 34 N CA 0.141 53.238 53.050 0.079 0.000 1.149 34 N CB -0.403 38.087 38.487 0.004 0.000 1.434 34 N HN 0.276 nan 8.380 nan 0.000 0.529 35 F N 0.828 120.596 119.950 -0.303 0.000 2.613 35 F HA 0.551 5.078 4.527 0.000 0.000 0.310 35 F C 0.158 175.746 175.800 -0.352 0.000 1.085 35 F CA -1.052 56.613 58.000 -0.558 0.000 0.945 35 F CB 1.398 39.548 39.000 -1.416 0.000 1.298 35 F HN 0.022 nan 8.300 nan 0.000 0.455 36 I N -0.590 119.998 120.570 0.030 0.000 3.074 36 I HA 0.635 4.805 4.170 0.000 0.000 0.310 36 I C -2.147 174.271 176.117 0.500 0.000 1.153 36 I CA -1.139 60.361 61.300 0.332 0.000 0.993 36 I CB 2.859 40.977 38.000 0.197 0.000 1.237 36 I HN 0.592 nan 8.210 nan 0.000 0.443 37 Y N 2.310 122.871 120.300 0.435 0.000 2.425 37 Y HA 0.644 5.194 4.550 0.000 0.000 0.344 37 Y C -0.894 175.133 175.900 0.212 0.000 0.969 37 Y CA -0.543 57.760 58.100 0.338 0.000 1.052 37 Y CB 1.848 40.515 38.460 0.345 0.000 1.215 37 Y HN 0.670 nan 8.280 nan 0.000 0.451 38 K N 3.705 124.158 120.400 0.088 0.000 2.523 38 K HA 0.800 5.120 4.320 0.000 0.000 0.257 38 K C -1.699 174.904 176.600 0.006 0.000 0.932 38 K CA -0.879 55.448 56.287 0.067 0.000 0.812 38 K CB 1.709 34.137 32.500 -0.120 0.000 1.326 38 K HN 0.732 nan 8.250 nan 0.000 0.433 39 A N 3.537 126.378 122.820 0.035 0.000 2.328 39 A HA 0.626 4.946 4.320 0.000 0.000 0.284 39 A C -1.094 176.430 177.584 -0.101 0.000 1.160 39 A CA -0.231 51.870 52.037 0.106 0.000 0.818 39 A CB -0.120 18.977 19.000 0.163 0.000 1.087 39 A HN 0.546 nan 8.150 nan 0.000 0.504 40 F N 0.034 120.010 119.950 0.043 0.000 2.598 40 F HA 0.714 5.241 4.527 0.000 0.000 0.327 40 F C 0.796 176.636 175.800 0.068 0.000 1.057 40 F CA -0.384 57.635 58.000 0.030 0.000 0.957 40 F CB 2.583 41.573 39.000 -0.018 0.000 1.278 40 F HN 0.572 nan 8.300 nan 0.000 0.484 41 T N -0.599 114.115 114.554 0.267 0.000 2.887 41 T HA 0.670 5.021 4.350 0.000 0.000 0.292 41 T C -1.225 173.570 174.700 0.158 0.000 1.087 41 T CA -0.308 61.929 62.100 0.228 0.000 1.009 41 T CB 1.883 70.867 68.868 0.193 0.000 1.203 41 T HN 0.763 nan 8.240 nan 0.000 0.518 42 T N 0.704 115.345 114.554 0.146 0.000 2.840 42 T HA 0.408 4.758 4.350 0.000 0.000 0.317 42 T C -0.896 173.884 174.700 0.133 0.000 1.401 42 T CA -0.398 61.727 62.100 0.041 0.000 1.028 42 T CB 1.940 70.709 68.868 -0.166 0.000 1.317 42 T HN 0.587 nan 8.240 nan 0.000 0.495 43 Q N 1.070 120.920 119.800 0.084 0.000 2.179 43 Q HA 0.234 4.574 4.340 0.000 0.000 0.213 43 Q C -0.901 175.142 176.000 0.072 0.000 0.833 43 Q CA -0.056 55.817 55.803 0.117 0.000 0.990 43 Q CB 0.616 29.409 28.738 0.091 0.000 1.132 43 Q HN 0.458 nan 8.270 nan 0.000 0.493 44 D N 0.420 120.815 120.400 -0.007 0.000 2.586 44 D HA 0.063 4.703 4.640 0.000 0.000 0.254 44 D C 0.200 176.400 176.300 -0.167 0.000 1.248 44 D CA -0.271 53.708 54.000 -0.036 0.000 0.843 44 D CB 0.457 41.270 40.800 0.022 0.000 1.332 44 D HN -0.002 nan 8.370 nan 0.000 0.523 45 I N 2.159 122.606 120.570 -0.204 0.000 2.208 45 I HA -0.155 4.015 4.170 0.000 0.000 0.245 45 I C 1.959 177.831 176.117 -0.408 0.000 1.097 45 I CA 1.754 62.855 61.300 -0.333 0.000 1.363 45 I CB -0.077 37.822 38.000 -0.168 0.000 1.051 45 I HN 0.529 nan 8.210 nan 0.000 0.413 46 E N -0.496 119.362 120.200 -0.569 0.000 2.049 46 E HA -0.299 4.051 4.350 0.000 0.000 0.198 46 E C 2.093 178.148 176.600 -0.909 0.000 1.007 46 E CA 1.754 57.409 56.400 -1.242 0.000 0.809 46 E CB -0.271 28.732 29.700 -1.162 0.000 0.749 46 E HN 0.625 nan 8.360 nan 0.000 0.450 47 H N -0.748 118.085 119.070 -0.396 0.000 2.502 47 H HA 0.098 4.654 4.556 0.000 0.000 0.283 47 H C 1.909 177.084 175.328 -0.255 0.000 1.015 47 H CA 0.881 56.760 56.048 -0.282 0.000 1.298 47 H CB 0.037 29.682 29.762 -0.195 0.000 1.411 47 H HN 0.319 nan 8.280 nan 0.000 0.556 48 A N 1.469 124.170 122.820 -0.199 0.000 1.877 48 A HA -0.115 4.206 4.320 0.000 0.000 0.216 48 A C 2.351 179.794 177.584 -0.235 0.000 1.186 48 A CA 1.106 53.005 52.037 -0.229 0.000 0.620 48 A CB -0.348 18.474 19.000 -0.297 0.000 0.822 48 A HN 0.147 nan 8.150 nan 0.000 0.443 49 I N -0.171 120.246 120.570 -0.255 0.000 2.286 49 I HA -0.150 4.020 4.170 0.000 0.000 0.245 49 I C 2.135 178.157 176.117 -0.159 0.000 1.104 49 I CA 1.429 62.619 61.300 -0.182 0.000 1.397 49 I CB -1.270 36.662 38.000 -0.113 0.000 1.072 49 I HN 0.344 nan 8.210 nan 0.000 0.417 50 K N 0.747 121.026 120.400 -0.202 0.000 2.211 50 K HA -0.120 4.200 4.320 0.000 0.000 0.204 50 K C 2.123 178.662 176.600 -0.101 0.000 1.047 50 K CA 1.305 57.513 56.287 -0.133 0.000 0.935 50 K CB -0.423 31.992 32.500 -0.141 0.000 0.728 50 K HN 0.428 nan 8.250 nan 0.000 0.452 51 G N 0.830 109.558 108.800 -0.121 0.000 2.402 51 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 51 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 51 G C 1.559 176.368 174.900 -0.152 0.000 1.162 51 G CA 0.427 45.451 45.100 -0.128 0.000 0.777 51 G HN 0.074 nan 8.290 nan 0.000 0.539 52 V N 0.816 120.625 119.914 -0.174 0.000 2.282 52 V HA -0.248 3.872 4.120 0.000 0.000 0.249 52 V C 2.805 178.824 176.094 -0.125 0.000 1.057 52 V CA 2.420 64.615 62.300 -0.175 0.000 1.032 52 V CB -0.503 31.219 31.823 -0.169 0.000 0.645 52 V HN 0.429 nan 8.190 nan 0.000 0.447 53 R N 0.084 120.527 120.500 -0.095 0.000 2.070 53 R HA -0.149 4.192 4.340 0.000 0.000 0.233 53 R C 2.317 178.581 176.300 -0.060 0.000 1.137 53 R CA 1.756 57.818 56.100 -0.063 0.000 0.945 53 R CB -0.534 29.739 30.300 -0.045 0.000 0.845 53 R HN 0.469 nan 8.270 nan 0.000 0.430 54 A N 0.898 123.681 122.820 -0.063 0.000 1.972 54 A HA -0.092 4.229 4.320 0.000 0.000 0.219 54 A C 2.088 179.634 177.584 -0.063 0.000 1.169 54 A CA 1.136 53.141 52.037 -0.054 0.000 0.635 54 A CB -0.362 18.608 19.000 -0.050 0.000 0.810 54 A HN 0.383 nan 8.150 nan 0.000 0.446 55 L N -1.387 119.785 121.223 -0.085 0.000 2.558 55 L HA 0.180 4.520 4.340 0.000 0.000 0.225 55 L C 1.603 178.416 176.870 -0.095 0.000 1.128 55 L CA 0.473 55.257 54.840 -0.093 0.000 0.868 55 L CB -0.277 41.711 42.059 -0.118 0.000 1.006 55 L HN 0.566 nan 8.230 nan 0.000 0.454 56 G N 0.980 109.726 108.800 -0.090 0.000 2.176 56 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 56 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 56 G C 0.168 174.994 174.900 -0.125 0.000 1.024 56 G CA -0.370 44.675 45.100 -0.091 0.000 0.755 56 G HN 0.129 nan 8.290 nan 0.000 0.507 57 I N 0.143 120.625 120.570 -0.145 0.000 2.556 57 I HA 0.221 4.391 4.170 0.000 0.000 0.284 57 I C 1.590 177.598 176.117 -0.181 0.000 1.114 57 I CA -0.316 60.873 61.300 -0.185 0.000 1.418 57 I CB 1.271 39.139 38.000 -0.220 0.000 1.394 57 I HN 0.277 nan 8.210 nan 0.000 0.552 58 R N 5.264 125.636 120.500 -0.213 0.000 2.075 58 R HA 0.115 4.455 4.340 0.000 0.000 0.226 58 R C 0.509 176.663 176.300 -0.243 0.000 1.114 58 R CA 1.032 57.023 56.100 -0.182 0.000 0.972 58 R CB -0.181 30.017 30.300 -0.171 0.000 0.869 58 R HN 0.786 nan 8.270 nan 0.000 0.437 59 G N -1.696 106.824 108.800 -0.466 0.000 2.719 59 G HA2 0.471 4.432 3.960 0.000 0.000 0.298 59 G HA3 0.471 4.432 3.960 0.000 0.000 0.298 59 G C -1.784 172.742 174.900 -0.624 0.000 1.411 59 G CA -0.358 44.215 45.100 -0.879 0.000 0.991 59 G HN 0.238 nan 8.290 nan 0.000 0.509 60 C N 2.137 121.279 119.300 -0.263 0.000 2.516 60 C HA 0.805 5.265 4.460 0.000 0.000 0.338 60 C C 0.541 175.624 174.990 0.156 0.000 1.132 60 C CA -0.092 58.879 59.018 -0.078 0.000 1.310 60 C CB -0.007 27.676 27.740 -0.095 0.000 1.898 60 C HN 1.221 nan 8.230 nan 0.000 0.452 61 A N 4.796 127.762 122.820 0.242 0.000 2.388 61 A HA 0.686 5.006 4.320 0.000 0.000 0.257 61 A C -0.504 177.220 177.584 0.233 0.000 1.095 61 A CA -0.157 52.064 52.037 0.307 0.000 0.791 61 A CB 0.519 19.753 19.000 0.389 0.000 1.029 61 A HN 1.083 nan 8.150 nan 0.000 0.489 62 V N 2.377 122.428 119.914 0.230 0.000 2.487 62 V HA 0.559 4.679 4.120 0.000 0.000 0.298 62 V C 0.189 176.417 176.094 0.223 0.000 1.028 62 V CA -0.318 62.121 62.300 0.232 0.000 0.860 62 V CB 1.491 33.441 31.823 0.211 0.000 0.991 62 V HN 0.983 nan 8.190 nan 0.000 0.427 63 S N 3.654 119.498 115.700 0.239 0.000 2.751 63 S HA 0.682 5.152 4.470 0.000 0.000 0.310 63 S C -0.171 174.474 174.600 0.074 0.000 1.128 63 S CA -0.872 57.420 58.200 0.153 0.000 0.931 63 S CB 1.574 64.855 63.200 0.136 0.000 1.177 63 S HN 0.652 nan 8.310 nan 0.000 0.530 64 M N 3.174 122.765 119.600 -0.014 0.000 2.252 64 M HA 0.123 4.603 4.480 0.000 0.000 0.329 64 M C -1.827 174.247 176.300 -0.376 0.000 1.101 64 M CA -0.738 54.478 55.300 -0.139 0.000 1.117 64 M CB 0.106 32.650 32.600 -0.094 0.000 1.563 64 M HN 0.313 nan 8.290 nan 0.000 0.445 65 P HA 0.180 nan 4.420 nan 0.000 0.241 65 P C -0.476 176.577 177.300 -0.411 0.000 1.783 65 P CA 0.241 63.041 63.100 -0.500 0.000 1.052 65 P CB -0.202 31.227 31.700 -0.451 0.000 1.594 66 F N -0.457 119.527 119.950 0.057 0.000 2.706 66 F HA 0.354 4.881 4.527 0.000 0.000 0.313 66 F C 1.880 177.720 175.800 0.067 0.000 1.096 66 F CA -0.235 57.803 58.000 0.063 0.000 1.219 66 F CB -0.052 38.988 39.000 0.066 0.000 1.051 66 F HN -0.149 nan 8.300 nan 0.000 0.568 67 K N 0.501 121.007 120.400 0.177 0.000 2.283 67 K HA -0.124 4.196 4.320 0.000 0.000 0.202 67 K C 1.186 177.856 176.600 0.117 0.000 1.048 67 K CA 1.444 57.819 56.287 0.146 0.000 0.948 67 K CB 0.023 32.588 32.500 0.109 0.000 0.742 67 K HN 0.213 nan 8.250 nan 0.000 0.458 68 E N -0.643 119.618 120.200 0.102 0.000 2.201 68 E HA -0.056 4.295 4.350 0.000 0.000 0.193 68 E C 1.850 178.496 176.600 0.077 0.000 0.957 68 E CA 1.195 57.639 56.400 0.072 0.000 0.858 68 E CB -0.011 29.718 29.700 0.049 0.000 0.816 68 E HN 0.299 nan 8.360 nan 0.000 0.475 69 T N -1.027 113.606 114.554 0.130 0.000 3.035 69 T HA -0.128 4.222 4.350 0.000 0.000 0.268 69 T C 2.179 176.998 174.700 0.198 0.000 1.109 69 T CA 0.908 63.099 62.100 0.153 0.000 1.119 69 T CB -0.944 68.054 68.868 0.218 0.000 0.900 69 T HN 0.410 nan 8.240 nan 0.000 0.503 70 C N 0.811 120.230 119.300 0.198 0.000 2.448 70 C HA 0.256 4.717 4.460 0.000 0.000 0.280 70 C C 2.571 177.631 174.990 0.117 0.000 1.398 70 C CA -0.183 58.963 59.018 0.212 0.000 1.774 70 C CB -1.579 26.254 27.740 0.155 0.000 1.888 70 C HN 0.465 nan 8.230 nan 0.000 0.519 71 M N 1.764 121.370 119.600 0.010 0.000 2.108 71 M HA -0.037 4.443 4.480 0.000 0.000 0.261 71 M C -0.446 175.738 176.300 -0.195 0.000 1.066 71 M CA 2.097 57.359 55.300 -0.063 0.000 1.107 71 M CB -1.517 31.055 32.600 -0.048 0.000 1.356 71 M HN 0.222 nan 8.290 nan 0.000 0.406 72 P HA -0.109 nan 4.420 nan 0.000 0.228 72 P C 0.548 177.430 177.300 -0.696 0.000 1.151 72 P CA 1.197 63.925 63.100 -0.620 0.000 0.770 72 P CB -0.197 30.986 31.700 -0.861 0.000 0.786 73 F N -1.930 117.979 119.950 -0.069 0.000 2.695 73 F HA 0.227 4.754 4.527 0.000 0.000 0.303 73 F C 1.102 176.842 175.800 -0.101 0.000 1.091 73 F CA -0.264 57.683 58.000 -0.088 0.000 1.300 73 F CB -0.486 38.453 39.000 -0.101 0.000 1.071 73 F HN -0.214 nan 8.300 nan 0.000 0.578 74 L N 0.024 121.233 121.223 -0.024 0.000 2.358 74 L HA 0.363 4.703 4.340 0.000 0.000 0.268 74 L C 0.751 177.520 176.870 -0.168 0.000 1.032 74 L CA -0.597 54.194 54.840 -0.081 0.000 0.805 74 L CB 1.012 43.033 42.059 -0.064 0.000 1.253 74 L HN -0.106 nan 8.230 nan 0.000 0.452 75 D N -0.359 119.855 120.400 -0.310 0.000 2.355 75 D HA 0.050 4.690 4.640 0.000 0.000 0.206 75 D C 0.151 176.200 176.300 -0.417 0.000 1.010 75 D CA 0.731 54.438 54.000 -0.489 0.000 0.875 75 D CB 1.136 41.329 40.800 -1.012 0.000 0.966 75 D HN 0.495 nan 8.370 nan 0.000 0.512 76 E N 0.786 120.813 120.200 -0.288 0.000 2.321 76 E HA 0.217 4.567 4.350 0.000 0.000 0.281 76 E C -1.393 175.186 176.600 -0.035 0.000 0.910 76 E CA -0.539 55.825 56.400 -0.059 0.000 0.770 76 E CB 1.901 31.695 29.700 0.156 0.000 1.225 76 E HN -0.237 nan 8.360 nan 0.000 0.417 77 I N 4.585 125.136 120.570 -0.031 0.000 2.297 77 I HA 0.232 4.402 4.170 0.000 0.000 0.291 77 I C 0.677 176.773 176.117 -0.036 0.000 1.033 77 I CA -0.310 60.965 61.300 -0.041 0.000 1.253 77 I CB 0.143 38.117 38.000 -0.045 0.000 1.396 77 I HN 0.562 nan 8.210 nan 0.000 0.476 78 H N 7.442 126.367 119.070 -0.241 0.000 2.671 78 H HA 0.078 4.634 4.556 0.000 0.000 0.372 78 H C -1.275 173.984 175.328 -0.115 0.000 1.227 78 H CA -0.986 54.925 56.048 -0.228 0.000 1.426 78 H CB 1.248 30.701 29.762 -0.514 0.000 1.480 78 H HN 0.289 nan 8.280 nan 0.000 0.611 79 P HA -0.202 nan 4.420 nan 0.000 0.216 79 P C 1.596 178.860 177.300 -0.060 0.000 1.150 79 P CA 2.063 65.151 63.100 -0.021 0.000 0.843 79 P CB 0.085 31.799 31.700 0.023 0.000 0.787 80 S N -0.324 115.400 115.700 0.039 0.000 2.374 80 S HA -0.203 4.267 4.470 0.000 0.000 0.227 80 S C 2.089 176.594 174.600 -0.158 0.000 1.037 80 S CA 1.508 59.676 58.200 -0.052 0.000 1.024 80 S CB -1.503 61.895 63.200 0.329 0.000 0.861 80 S HN 0.155 nan 8.310 nan 0.000 0.456 81 A N 1.230 124.033 122.820 -0.027 0.000 2.021 81 A HA 0.101 4.421 4.320 0.000 0.000 0.216 81 A C 2.279 179.830 177.584 -0.055 0.000 1.163 81 A CA 0.816 52.842 52.037 -0.017 0.000 0.676 81 A CB -0.550 18.463 19.000 0.022 0.000 0.818 81 A HN 0.623 nan 8.150 nan 0.000 0.453 82 Q N -0.382 119.374 119.800 -0.074 0.000 2.224 82 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 82 Q C 2.279 178.229 176.000 -0.083 0.000 0.970 82 Q CA 1.106 56.869 55.803 -0.067 0.000 0.865 82 Q CB -0.351 28.351 28.738 -0.061 0.000 0.922 82 Q HN 0.681 nan 8.270 nan 0.000 0.445 83 A N 1.372 124.080 122.820 -0.185 0.000 1.972 83 A HA -0.120 4.200 4.320 0.000 0.000 0.219 83 A C 1.870 179.433 177.584 -0.035 0.000 1.169 83 A CA 1.327 53.239 52.037 -0.208 0.000 0.635 83 A CB -0.384 18.191 19.000 -0.707 0.000 0.810 83 A HN 0.543 nan 8.150 nan 0.000 0.446 84 I N -6.261 114.282 120.570 -0.045 0.000 4.102 84 I HA 0.288 4.459 4.170 0.000 0.000 0.325 84 I C -0.539 175.618 176.117 0.067 0.000 1.471 84 I CA -0.162 61.187 61.300 0.081 0.000 1.133 84 I CB 0.380 38.434 38.000 0.090 0.000 1.184 84 I HN -0.059 nan 8.210 nan 0.000 0.451 85 E N 1.815 122.030 120.200 0.026 0.000 2.228 85 E HA -0.231 4.119 4.350 0.000 0.000 0.213 85 E C -0.174 176.449 176.600 0.039 0.000 1.282 85 E CA 1.039 57.453 56.400 0.023 0.000 0.707 85 E CB -1.412 28.303 29.700 0.024 0.000 1.150 85 E HN 0.651 nan 8.360 nan 0.000 0.362 86 S N -0.818 114.907 115.700 0.043 0.000 2.543 86 S HA 0.501 4.971 4.470 0.000 0.000 0.273 86 S C -0.901 173.745 174.600 0.077 0.000 1.152 86 S CA -0.611 57.628 58.200 0.064 0.000 0.910 86 S CB 1.803 65.049 63.200 0.077 0.000 1.105 86 S HN 0.041 nan 8.310 nan 0.000 0.465 87 V N 5.432 125.402 119.914 0.093 0.000 2.459 87 V HA 0.518 4.639 4.120 0.000 0.000 0.295 87 V C 0.524 176.707 176.094 0.147 0.000 1.029 87 V CA -0.668 61.702 62.300 0.116 0.000 0.874 87 V CB 1.751 33.637 31.823 0.104 0.000 0.985 87 V HN 0.937 nan 8.190 nan 0.000 0.438 88 N N 1.645 120.450 118.700 0.174 0.000 2.171 88 N HA 0.095 4.835 4.740 0.000 0.000 0.212 88 N C -0.141 175.506 175.510 0.227 0.000 1.184 88 N CA -0.169 52.995 53.050 0.189 0.000 0.888 88 N CB 1.386 39.977 38.487 0.173 0.000 1.038 88 N HN 0.549 nan 8.380 nan 0.000 0.517 89 T N 1.849 116.554 114.554 0.252 0.000 3.032 89 T HA 0.446 4.796 4.350 0.000 0.000 0.312 89 T C -1.141 173.754 174.700 0.325 0.000 1.078 89 T CA -0.549 61.737 62.100 0.311 0.000 1.028 89 T CB 1.744 70.798 68.868 0.310 0.000 1.091 89 T HN -0.036 nan 8.240 nan 0.000 0.457 90 I N 3.226 123.972 120.570 0.294 0.000 2.433 90 I HA 0.550 4.721 4.170 0.000 0.000 0.292 90 I C -0.354 175.913 176.117 0.251 0.000 1.001 90 I CA -1.014 60.424 61.300 0.231 0.000 1.119 90 I CB 1.721 39.786 38.000 0.109 0.000 1.289 90 I HN 0.354 nan 8.210 nan 0.000 0.438 91 V N 5.567 125.649 119.914 0.279 0.000 2.495 91 V HA 0.401 4.521 4.120 0.000 0.000 0.298 91 V C 0.010 176.200 176.094 0.160 0.000 1.031 91 V CA -0.772 61.671 62.300 0.239 0.000 0.871 91 V CB 2.089 34.097 31.823 0.309 0.000 0.988 91 V HN 0.710 nan 8.190 nan 0.000 0.432 92 N N 3.270 122.021 118.700 0.084 0.000 2.457 92 N HA 0.240 4.981 4.740 0.000 0.000 0.250 92 N C -1.103 174.465 175.510 0.095 0.000 0.982 92 N CA -0.294 52.798 53.050 0.069 0.000 0.941 92 N CB 1.010 39.494 38.487 -0.005 0.000 1.120 92 N HN 0.626 nan 8.380 nan 0.000 0.505 93 D N 3.157 123.654 120.400 0.162 0.000 2.441 93 D HA 0.227 4.868 4.640 0.000 0.000 0.231 93 D C -0.169 176.212 176.300 0.134 0.000 1.073 93 D CA -0.186 53.901 54.000 0.145 0.000 0.850 93 D CB 0.484 41.389 40.800 0.174 0.000 1.062 93 D HN 0.512 nan 8.370 nan 0.000 0.524 94 N N 2.133 120.881 118.700 0.080 0.000 2.714 94 N HA -0.234 4.506 4.740 0.000 0.000 0.250 94 N C 1.061 176.623 175.510 0.088 0.000 1.117 94 N CA 1.214 54.304 53.050 0.066 0.000 0.719 94 N CB -1.032 37.489 38.487 0.057 0.000 1.081 94 N HN 0.846 nan 8.380 nan 0.000 0.557 95 G N -0.794 108.059 108.800 0.088 0.000 2.194 95 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 95 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 95 G C -0.164 174.814 174.900 0.131 0.000 0.987 95 G CA 0.213 45.361 45.100 0.081 0.000 0.635 95 G HN 0.448 nan 8.290 nan 0.000 0.520 96 F N 2.704 122.669 119.950 0.025 0.000 2.391 96 F HA 0.684 5.211 4.527 0.000 0.000 0.359 96 F C 0.432 176.261 175.800 0.048 0.000 1.122 96 F CA -1.047 56.975 58.000 0.037 0.000 1.120 96 F CB 0.530 39.558 39.000 0.046 0.000 1.142 96 F HN 0.002 nan 8.300 nan 0.000 0.483 97 L N 7.796 128.884 121.223 -0.225 0.000 2.255 97 L HA 0.457 4.797 4.340 0.000 0.000 0.289 97 L C -0.003 176.772 176.870 -0.158 0.000 1.046 97 L CA -0.499 54.275 54.840 -0.110 0.000 0.816 97 L CB 0.724 42.725 42.059 -0.096 0.000 1.197 97 L HN 0.565 nan 8.230 nan 0.000 0.427 98 R N 2.555 123.078 120.500 0.037 0.000 2.368 98 R HA 0.690 5.030 4.340 0.000 0.000 0.302 98 R C -0.330 175.975 176.300 0.008 0.000 1.002 98 R CA -0.515 55.603 56.100 0.029 0.000 0.929 98 R CB 1.859 32.237 30.300 0.130 0.000 1.073 98 R HN 0.666 nan 8.270 nan 0.000 0.464 99 A N 3.473 126.214 122.820 -0.132 0.000 2.318 99 A HA 0.607 4.928 4.320 0.000 0.000 0.324 99 A C -1.308 176.129 177.584 -0.246 0.000 1.170 99 A CA -0.486 51.518 52.037 -0.054 0.000 0.810 99 A CB 0.559 19.549 19.000 -0.016 0.000 1.198 99 A HN 0.694 nan 8.150 nan 0.000 0.484 100 Y N 0.755 121.117 120.300 0.104 0.000 2.633 100 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 100 Y C 0.347 176.322 175.900 0.125 0.000 1.045 100 Y CA -1.019 57.152 58.100 0.120 0.000 1.098 100 Y CB 1.889 40.410 38.460 0.102 0.000 1.296 100 Y HN 0.646 nan 8.280 nan 0.000 0.494 101 N N 0.454 119.340 118.700 0.309 0.000 2.576 101 N HA 0.091 4.831 4.740 0.000 0.000 0.269 101 N C 0.069 175.748 175.510 0.282 0.000 1.058 101 N CA -0.047 53.154 53.050 0.251 0.000 0.860 101 N CB 1.439 40.038 38.487 0.186 0.000 1.249 101 N HN 0.880 nan 8.380 nan 0.000 0.525 102 T N -0.659 114.030 114.554 0.225 0.000 3.085 102 T HA 0.009 4.359 4.350 0.000 0.000 0.263 102 T C 0.895 175.679 174.700 0.140 0.000 1.127 102 T CA 0.677 62.880 62.100 0.171 0.000 1.103 102 T CB 0.263 69.201 68.868 0.116 0.000 0.921 102 T HN 0.209 nan 8.240 nan 0.000 0.510 103 D N 0.725 121.215 120.400 0.150 0.000 2.097 103 D HA -0.070 4.571 4.640 0.000 0.000 0.197 103 D C 1.591 177.968 176.300 0.129 0.000 0.984 103 D CA 1.142 55.212 54.000 0.117 0.000 0.826 103 D CB -0.522 40.344 40.800 0.110 0.000 0.973 103 D HN 0.496 nan 8.370 nan 0.000 0.460 104 Y N 1.620 121.958 120.300 0.062 0.000 2.128 104 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 104 Y C 2.261 178.192 175.900 0.051 0.000 1.154 104 Y CA 1.450 59.581 58.100 0.051 0.000 1.149 104 Y CB -0.442 38.060 38.460 0.069 0.000 0.976 104 Y HN -0.096 nan 8.280 nan 0.000 0.505 105 I N 0.181 120.820 120.570 0.114 0.000 2.226 105 I HA -0.343 3.828 4.170 0.000 0.000 0.245 105 I C 2.691 178.775 176.117 -0.055 0.000 1.100 105 I CA 1.296 62.610 61.300 0.024 0.000 1.374 105 I CB -0.805 37.286 38.000 0.152 0.000 1.057 105 I HN 0.358 nan 8.210 nan 0.000 0.413 106 A N 0.875 123.691 122.820 -0.006 0.000 1.933 106 A HA -0.159 4.161 4.320 0.000 0.000 0.218 106 A C 2.273 179.837 177.584 -0.033 0.000 1.175 106 A CA 1.527 53.561 52.037 -0.005 0.000 0.628 106 A CB -0.763 18.252 19.000 0.025 0.000 0.814 106 A HN 0.403 nan 8.150 nan 0.000 0.444 107 I N -0.784 119.743 120.570 -0.072 0.000 2.286 107 I HA -0.168 4.003 4.170 0.000 0.000 0.245 107 I C 2.318 178.309 176.117 -0.210 0.000 1.104 107 I CA 0.800 62.056 61.300 -0.072 0.000 1.397 107 I CB -0.300 37.642 38.000 -0.096 0.000 1.072 107 I HN 0.130 nan 8.210 nan 0.000 0.417 108 V N 1.205 120.920 119.914 -0.330 0.000 2.332 108 V HA -0.317 3.804 4.120 0.000 0.000 0.248 108 V C 2.453 178.452 176.094 -0.157 0.000 1.055 108 V CA 1.896 64.010 62.300 -0.310 0.000 1.038 108 V CB -0.717 30.884 31.823 -0.370 0.000 0.651 108 V HN 0.403 nan 8.190 nan 0.000 0.450 109 K N -0.374 119.963 120.400 -0.104 0.000 2.097 109 K HA -0.069 4.252 4.320 0.000 0.000 0.205 109 K C 2.096 178.677 176.600 -0.032 0.000 1.050 109 K CA 1.189 57.449 56.287 -0.046 0.000 0.938 109 K CB -0.287 32.200 32.500 -0.021 0.000 0.718 109 K HN 0.375 nan 8.250 nan 0.000 0.442 110 L N 0.859 122.059 121.223 -0.039 0.000 2.093 110 L HA -0.126 4.214 4.340 0.000 0.000 0.208 110 L C 2.315 179.177 176.870 -0.013 0.000 1.085 110 L CA 0.827 55.663 54.840 -0.006 0.000 0.755 110 L CB -0.363 41.630 42.059 -0.110 0.000 0.904 110 L HN 0.114 nan 8.230 nan 0.000 0.435 111 I N -0.093 120.416 120.570 -0.101 0.000 2.163 111 I HA -0.334 3.837 4.170 0.000 0.000 0.243 111 I C 2.684 178.819 176.117 0.030 0.000 1.085 111 I CA 1.648 62.895 61.300 -0.089 0.000 1.347 111 I CB -0.271 37.566 38.000 -0.272 0.000 1.044 111 I HN 0.373 nan 8.210 nan 0.000 0.408 112 E N 1.481 121.690 120.200 0.015 0.000 2.047 112 E HA -0.292 4.058 4.350 0.000 0.000 0.191 112 E C 2.261 178.884 176.600 0.038 0.000 0.987 112 E CA 1.352 57.778 56.400 0.044 0.000 0.799 112 E CB -0.021 29.693 29.700 0.023 0.000 0.752 112 E HN 0.330 nan 8.360 nan 0.000 0.449 113 K N -0.465 119.933 120.400 -0.003 0.000 2.057 113 K HA -0.171 4.149 4.320 0.000 0.000 0.207 113 K C 1.467 177.938 176.600 -0.215 0.000 1.049 113 K CA 1.446 57.674 56.287 -0.098 0.000 0.931 113 K CB -0.180 32.232 32.500 -0.148 0.000 0.714 113 K HN 0.208 nan 8.250 nan 0.000 0.440 114 Y N 1.090 121.296 120.300 -0.158 0.000 2.502 114 Y HA 0.008 4.558 4.550 0.000 0.000 0.295 114 Y C -0.314 175.188 175.900 -0.663 0.000 1.193 114 Y CA 0.727 58.609 58.100 -0.364 0.000 1.295 114 Y CB -0.791 37.477 38.460 -0.321 0.000 1.059 114 Y HN 0.372 nan 8.280 nan 0.000 0.514 115 H N -2.020 117.101 119.070 0.085 0.000 2.445 115 H HA -0.224 4.332 4.556 0.000 0.000 0.322 115 H C -0.715 174.694 175.328 0.135 0.000 1.053 115 H CA -0.090 56.007 56.048 0.082 0.000 1.109 115 H CB -2.447 27.336 29.762 0.034 0.000 1.546 115 H HN 0.282 nan 8.280 nan 0.000 0.397 116 L N 0.400 121.727 121.223 0.173 0.000 2.453 116 L HA 0.074 4.414 4.340 0.000 0.000 0.272 116 L C 1.211 178.279 176.870 0.331 0.000 1.182 116 L CA 0.108 55.121 54.840 0.288 0.000 0.858 116 L CB 0.379 42.682 42.059 0.407 0.000 1.120 116 L HN 0.551 nan 8.230 nan 0.000 0.474 117 N N 3.151 121.991 118.700 0.232 0.000 2.422 117 N HA 0.017 4.758 4.740 0.000 0.000 0.264 117 N C 0.859 176.193 175.510 -0.293 0.000 1.063 117 N CA -0.290 52.778 53.050 0.030 0.000 0.959 117 N CB 1.340 39.850 38.487 0.039 0.000 1.087 117 N HN 0.614 nan 8.380 nan 0.000 0.483 118 K N 2.856 122.879 120.400 -0.628 0.000 2.360 118 K HA -0.065 4.255 4.320 0.000 0.000 0.201 118 K C 0.212 176.389 176.600 -0.705 0.000 1.046 118 K CA 1.073 56.563 56.287 -1.330 0.000 0.945 118 K CB 0.126 32.209 32.500 -0.695 0.000 0.750 118 K HN 0.396 nan 8.250 nan 0.000 0.464 119 N N 0.975 119.488 118.700 -0.312 0.000 2.336 119 N HA 0.074 4.814 4.740 0.000 0.000 0.189 119 N C 0.180 175.660 175.510 -0.048 0.000 1.113 119 N CA 0.379 53.351 53.050 -0.129 0.000 0.858 119 N CB 0.490 38.933 38.487 -0.074 0.000 0.970 119 N HN 0.296 nan 8.380 nan 0.000 0.471 120 A N 1.192 123.999 122.820 -0.022 0.000 2.366 120 A HA 0.224 4.544 4.320 0.000 0.000 0.249 120 A C 0.366 178.014 177.584 0.105 0.000 1.084 120 A CA -0.173 51.906 52.037 0.069 0.000 0.794 120 A CB 0.592 19.674 19.000 0.136 0.000 1.034 120 A HN 0.046 nan 8.150 nan 0.000 0.491 121 K N 0.694 121.127 120.400 0.055 0.000 2.297 121 K HA 0.458 4.778 4.320 0.000 0.000 0.286 121 K C -1.087 175.503 176.600 -0.015 0.000 1.053 121 K CA -0.188 56.113 56.287 0.023 0.000 0.940 121 K CB 1.159 33.660 32.500 0.000 0.000 1.019 121 K HN 0.399 nan 8.250 nan 0.000 0.475 122 V N 5.181 125.042 119.914 -0.089 0.000 2.555 122 V HA 0.470 4.590 4.120 0.000 0.000 0.302 122 V C -0.109 175.865 176.094 -0.201 0.000 1.038 122 V CA -0.867 61.294 62.300 -0.232 0.000 0.887 122 V CB 1.596 33.094 31.823 -0.541 0.000 0.991 122 V HN 0.634 nan 8.190 nan 0.000 0.434 123 I N 3.928 124.413 120.570 -0.142 0.000 2.465 123 I HA 0.477 4.647 4.170 0.000 0.000 0.291 123 I C -0.827 175.314 176.117 0.040 0.000 1.014 123 I CA -0.859 60.422 61.300 -0.033 0.000 1.093 123 I CB 2.273 40.328 38.000 0.092 0.000 1.267 123 I HN 0.273 nan 8.210 nan 0.000 0.431 124 V N 5.517 125.448 119.914 0.029 0.000 2.370 124 V HA 0.224 4.344 4.120 0.000 0.000 0.283 124 V C -0.127 176.069 176.094 0.170 0.000 1.023 124 V CA -0.522 61.823 62.300 0.076 0.000 0.857 124 V CB 1.197 32.996 31.823 -0.039 0.000 0.985 124 V HN 0.648 nan 8.190 nan 0.000 0.443 125 H N 4.108 123.208 119.070 0.050 0.000 2.640 125 H HA 0.623 5.179 4.556 0.000 0.000 0.297 125 H C 0.378 175.573 175.328 -0.221 0.000 1.073 125 H CA 0.407 56.331 56.048 -0.207 0.000 1.305 125 H CB 0.717 30.122 29.762 -0.595 0.000 1.404 125 H HN 0.990 nan 8.280 nan 0.000 0.459 126 G N 2.172 110.959 108.800 -0.021 0.000 2.465 126 G HA2 -0.138 3.823 3.960 0.000 0.000 0.681 126 G HA3 -0.138 3.823 3.960 0.000 0.000 0.681 126 G C 0.089 174.976 174.900 -0.023 0.000 1.340 126 G CA -0.151 44.880 45.100 -0.114 0.000 0.884 126 G HN 0.705 nan 8.290 nan 0.000 0.650 127 S N -0.432 115.257 115.700 -0.018 0.000 2.733 127 S HA 0.632 5.103 4.470 0.000 0.000 0.247 127 S C 1.047 175.663 174.600 0.028 0.000 1.043 127 S CA 0.992 59.211 58.200 0.033 0.000 1.066 127 S CB 0.797 64.030 63.200 0.055 0.000 1.045 127 S HN 2.061 nan 8.310 nan 0.000 0.586 128 G N -0.359 108.436 108.800 -0.008 0.000 2.932 128 G HA2 0.646 4.606 3.960 0.000 0.000 0.283 128 G HA3 0.646 4.606 3.960 0.000 0.000 0.283 128 G C 0.699 175.591 174.900 -0.013 0.000 1.336 128 G CA -0.191 44.906 45.100 -0.006 0.000 1.056 128 G HN 1.104 nan 8.290 nan 0.000 0.522 129 G N -0.112 108.683 108.800 -0.008 0.000 2.602 129 G HA2 -0.315 3.645 3.960 0.000 0.000 0.310 129 G HA3 -0.315 3.645 3.960 0.000 0.000 0.310 129 G C 1.265 176.166 174.900 0.001 0.000 1.183 129 G CA 0.900 45.993 45.100 -0.012 0.000 0.979 129 G HN 0.727 nan 8.290 nan 0.000 0.545 130 M N 2.089 121.680 119.600 -0.015 0.000 2.618 130 M HA 0.242 4.722 4.480 0.000 0.000 0.240 130 M C 2.772 179.066 176.300 -0.010 0.000 1.123 130 M CA 1.321 56.615 55.300 -0.009 0.000 1.060 130 M CB -0.827 31.752 32.600 -0.035 0.000 1.535 130 M HN 0.743 nan 8.290 nan 0.000 0.507 131 A N 1.244 124.060 122.820 -0.007 0.000 1.892 131 A HA -0.230 4.090 4.320 0.000 0.000 0.218 131 A C 2.323 179.917 177.584 0.018 0.000 1.188 131 A CA 2.039 54.076 52.037 0.000 0.000 0.631 131 A CB -0.543 18.466 19.000 0.016 0.000 0.822 131 A HN 0.446 nan 8.150 nan 0.000 0.447 132 K N -0.665 119.765 120.400 0.051 0.000 2.026 132 K HA -0.089 4.231 4.320 0.000 0.000 0.208 132 K C 2.249 178.864 176.600 0.024 0.000 1.048 132 K CA 1.189 57.516 56.287 0.066 0.000 0.929 132 K CB -0.341 32.243 32.500 0.140 0.000 0.713 132 K HN 0.404 nan 8.250 nan 0.000 0.439 133 A N 0.528 123.391 122.820 0.072 0.000 1.883 133 A HA -0.152 4.169 4.320 0.000 0.000 0.217 133 A C 2.250 179.880 177.584 0.077 0.000 1.186 133 A CA 1.820 53.937 52.037 0.134 0.000 0.624 133 A CB -0.766 18.311 19.000 0.128 0.000 0.822 133 A HN 0.172 nan 8.150 nan 0.000 0.444 134 V N -0.474 119.447 119.914 0.012 0.000 2.261 134 V HA -0.238 3.882 4.120 0.000 0.000 0.246 134 V C 2.596 178.750 176.094 0.099 0.000 1.047 134 V CA 2.054 64.363 62.300 0.014 0.000 1.015 134 V CB -0.778 31.026 31.823 -0.033 0.000 0.642 134 V HN 0.380 nan 8.190 nan 0.000 0.446 135 V N 0.234 120.152 119.914 0.007 0.000 2.295 135 V HA -0.256 3.864 4.120 0.000 0.000 0.246 135 V C 2.689 178.700 176.094 -0.138 0.000 1.049 135 V CA 2.064 64.351 62.300 -0.021 0.000 1.024 135 V CB -1.133 30.635 31.823 -0.092 0.000 0.648 135 V HN 0.564 nan 8.190 nan 0.000 0.447 136 A N -0.100 122.485 122.820 -0.390 0.000 1.933 136 A HA -0.091 4.229 4.320 0.000 0.000 0.218 136 A C 2.414 180.090 177.584 0.154 0.000 1.175 136 A CA 2.015 53.892 52.037 -0.266 0.000 0.628 136 A CB -0.733 18.208 19.000 -0.099 0.000 0.814 136 A HN 0.568 nan 8.150 nan 0.000 0.444 137 A N -1.167 121.709 122.820 0.093 0.000 1.902 137 A HA 0.011 4.331 4.320 0.000 0.000 0.217 137 A C 1.932 179.408 177.584 -0.180 0.000 1.181 137 A CA 1.467 53.402 52.037 -0.170 0.000 0.623 137 A CB -0.726 18.013 19.000 -0.435 0.000 0.818 137 A HN 0.453 nan 8.150 nan 0.000 0.443 138 F N 0.032 119.924 119.950 -0.096 0.000 2.186 138 F HA -0.096 4.431 4.527 0.001 0.000 0.299 138 F C 2.279 178.182 175.800 0.173 0.000 1.090 138 F CA 1.831 59.733 58.000 -0.165 0.000 1.307 138 F CB -0.138 38.654 39.000 -0.348 0.000 1.019 138 F HN 0.151 nan 8.300 nan 0.000 0.489 139 K N 0.625 121.258 120.400 0.387 0.000 2.057 139 K HA -0.107 4.213 4.320 0.000 0.000 0.206 139 K C 1.479 178.252 176.600 0.288 0.000 1.050 139 K CA 1.527 58.036 56.287 0.369 0.000 0.935 139 K CB -0.389 32.242 32.500 0.218 0.000 0.715 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 N N -0.181 118.669 118.700 0.250 0.000 2.467 140 N HA -0.004 4.737 4.740 0.000 0.000 0.184 140 N C 0.671 176.304 175.510 0.206 0.000 1.106 140 N CA 0.586 53.773 53.050 0.228 0.000 0.892 140 N CB 0.291 38.949 38.487 0.285 0.000 0.969 140 N HN 0.087 nan 8.380 nan 0.000 0.454 141 S N -0.723 115.118 115.700 0.236 0.000 2.593 141 S HA 0.218 4.688 4.470 0.000 0.000 0.217 141 S C 1.327 176.138 174.600 0.352 0.000 0.966 141 S CA 0.428 58.798 58.200 0.282 0.000 0.914 141 S CB 0.311 63.687 63.200 0.294 0.000 0.776 141 S HN 0.527 nan 8.310 nan 0.000 0.523 142 G N 1.138 110.145 108.800 0.345 0.000 2.131 142 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 142 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 142 G C -0.090 174.958 174.900 0.246 0.000 0.990 142 G CA -0.634 44.607 45.100 0.236 0.000 0.671 142 G HN 0.464 nan 8.290 nan 0.000 0.521 143 F N 1.008 121.102 119.950 0.239 0.000 2.445 143 F HA 0.410 4.937 4.527 0.000 0.000 0.359 143 F C 1.491 177.476 175.800 0.308 0.000 1.101 143 F CA -0.338 57.816 58.000 0.257 0.000 1.177 143 F CB 0.950 40.144 39.000 0.323 0.000 1.110 143 F HN 0.007 nan 8.300 nan 0.000 0.522 144 E N 2.198 122.607 120.200 0.348 0.000 2.460 144 E HA 0.033 4.383 4.350 0.000 0.000 0.200 144 E C 0.045 176.855 176.600 0.351 0.000 1.011 144 E CA 0.288 56.906 56.400 0.363 0.000 0.912 144 E CB 0.344 30.163 29.700 0.199 0.000 0.953 144 E HN 0.556 nan 8.360 nan 0.000 0.494 145 K N 1.331 121.871 120.400 0.233 0.000 2.385 145 K HA 0.364 4.685 4.320 0.000 0.000 0.229 145 K C -0.567 176.021 176.600 -0.019 0.000 1.089 145 K CA -0.174 56.179 56.287 0.111 0.000 1.060 145 K CB 0.776 33.324 32.500 0.080 0.000 1.698 145 K HN -0.068 nan 8.250 nan 0.000 0.469 146 L N 1.642 122.741 121.223 -0.208 0.000 2.410 146 L HA 0.446 4.786 4.340 0.000 0.000 0.270 146 L C -1.444 175.197 176.870 -0.382 0.000 0.983 146 L CA -0.595 53.932 54.840 -0.521 0.000 0.822 146 L CB 1.523 42.858 42.059 -1.207 0.000 1.285 146 L HN 0.250 nan 8.230 nan 0.000 0.409 147 K N 5.361 125.627 120.400 -0.223 0.000 2.318 147 K HA 0.602 4.922 4.320 0.000 0.000 0.249 147 K C -1.283 175.278 176.600 -0.066 0.000 0.942 147 K CA -0.669 55.560 56.287 -0.097 0.000 0.808 147 K CB 2.708 35.175 32.500 -0.054 0.000 1.189 147 K HN 0.464 nan 8.250 nan 0.000 0.428 148 I N 2.558 123.139 120.570 0.018 0.000 2.339 148 I HA 0.167 4.337 4.170 0.000 0.000 0.290 148 I C -1.052 175.096 176.117 0.052 0.000 0.994 148 I CA -0.885 60.463 61.300 0.081 0.000 1.191 148 I CB 0.676 38.786 38.000 0.183 0.000 1.343 148 I HN 0.522 nan 8.210 nan 0.000 0.458 149 Y N 7.735 127.965 120.300 -0.117 0.000 2.342 149 Y HA 0.784 5.334 4.550 0.000 0.000 0.338 149 Y C -0.567 175.299 175.900 -0.057 0.000 0.965 149 Y CA -1.220 56.734 58.100 -0.244 0.000 1.159 149 Y CB 0.934 39.174 38.460 -0.367 0.000 1.157 149 Y HN 0.607 nan 8.280 nan 0.000 0.486 150 A N 6.414 129.151 122.820 -0.139 0.000 2.606 150 A HA 0.535 4.855 4.320 0.000 0.000 0.293 150 A C -0.105 177.472 177.584 -0.012 0.000 1.082 150 A CA -0.904 51.092 52.037 -0.068 0.000 0.685 150 A CB 1.206 20.278 19.000 0.121 0.000 1.284 150 A HN 0.821 nan 8.150 nan 0.000 0.408 151 R N 0.612 121.074 120.500 -0.063 0.000 2.140 151 R HA 0.077 4.417 4.340 0.000 0.000 0.213 151 R C 0.391 176.704 176.300 0.021 0.000 1.059 151 R CA 0.410 56.497 56.100 -0.021 0.000 1.000 151 R CB -0.085 30.179 30.300 -0.059 0.000 0.910 151 R HN 0.513 nan 8.270 nan 0.000 0.455 152 N N 2.283 120.986 118.700 0.005 0.000 2.406 152 N HA -0.036 4.705 4.740 0.000 0.000 0.269 152 N C 0.813 176.303 175.510 -0.034 0.000 1.210 152 N CA 0.088 53.132 53.050 -0.011 0.000 0.966 152 N CB 1.491 39.966 38.487 -0.020 0.000 1.293 152 N HN 0.038 nan 8.380 nan 0.000 0.491 153 V N 4.987 124.864 119.914 -0.062 0.000 2.358 153 V HA -0.171 3.949 4.120 0.000 0.000 0.246 153 V C 2.079 177.973 176.094 -0.333 0.000 1.047 153 V CA 1.594 63.753 62.300 -0.236 0.000 1.035 153 V CB -0.154 31.604 31.823 -0.107 0.000 0.658 153 V HN 0.556 nan 8.190 nan 0.000 0.452 154 K N -0.294 120.009 120.400 -0.161 0.000 2.026 154 K HA -0.107 4.213 4.320 0.000 0.000 0.208 154 K C 2.135 178.695 176.600 -0.066 0.000 1.048 154 K CA 2.059 58.276 56.287 -0.117 0.000 0.929 154 K CB -1.063 31.391 32.500 -0.077 0.000 0.713 154 K HN 0.518 nan 8.250 nan 0.000 0.439 155 T N 0.374 114.907 114.554 -0.035 0.000 2.821 155 T HA -0.070 4.280 4.350 0.000 0.000 0.267 155 T C 1.922 176.671 174.700 0.081 0.000 1.046 155 T CA 1.457 63.596 62.100 0.065 0.000 1.139 155 T CB -0.382 68.517 68.868 0.052 0.000 0.871 155 T HN 0.451 nan 8.240 nan 0.000 0.454 156 G N 0.861 109.642 108.800 -0.031 0.000 2.402 156 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 156 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 156 G C 1.502 176.364 174.900 -0.065 0.000 1.162 156 G CA 0.440 45.550 45.100 0.016 0.000 0.777 156 G HN 0.451 nan 8.290 nan 0.000 0.539 157 Q N -1.066 118.520 119.800 -0.355 0.000 2.124 157 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 157 Q C 2.194 178.207 176.000 0.022 0.000 0.977 157 Q CA 1.337 57.020 55.803 -0.200 0.000 0.850 157 Q CB -0.263 28.316 28.738 -0.265 0.000 0.901 157 Q HN 0.670 nan 8.270 nan 0.000 0.429 158 Y N 0.992 121.256 120.300 -0.060 0.000 2.163 158 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 158 Y C 1.748 177.674 175.900 0.044 0.000 1.136 158 Y CA 1.269 59.360 58.100 -0.015 0.000 1.147 158 Y CB -0.354 38.090 38.460 -0.026 0.000 0.987 158 Y HN -0.008 nan 8.280 nan 0.000 0.509 159 L N 0.049 121.172 121.223 -0.166 0.000 2.042 159 L HA -0.277 4.063 4.340 0.000 0.000 0.210 159 L C 2.787 179.705 176.870 0.081 0.000 1.076 159 L CA 1.409 56.192 54.840 -0.096 0.000 0.749 159 L CB -1.125 40.995 42.059 0.103 0.000 0.893 159 L HN 0.435 nan 8.230 nan 0.000 0.432 160 A N -0.100 122.797 122.820 0.128 0.000 1.877 160 A HA -0.162 4.159 4.320 0.000 0.000 0.216 160 A C 2.513 180.172 177.584 0.125 0.000 1.186 160 A CA 1.777 53.946 52.037 0.220 0.000 0.620 160 A CB -0.709 18.446 19.000 0.259 0.000 0.822 160 A HN 0.415 nan 8.150 nan 0.000 0.443 161 A N -0.702 122.137 122.820 0.032 0.000 1.930 161 A HA -0.007 4.313 4.320 0.000 0.000 0.217 161 A C 2.100 179.614 177.584 -0.118 0.000 1.175 161 A CA 1.667 53.696 52.037 -0.014 0.000 0.627 161 A CB -0.630 18.372 19.000 0.003 0.000 0.815 161 A HN 0.637 nan 8.150 nan 0.000 0.443 162 L N -1.620 119.447 121.223 -0.261 0.000 2.043 162 L HA -0.159 4.181 4.340 0.000 0.000 0.212 162 L C 1.670 178.207 176.870 -0.555 0.000 1.075 162 L CA 1.930 56.482 54.840 -0.481 0.000 0.752 162 L CB -0.656 40.925 42.059 -0.797 0.000 0.891 162 L HN 0.497 nan 8.230 nan 0.000 0.432 163 Y N -0.592 119.615 120.300 -0.154 0.000 2.507 163 Y HA 0.454 5.005 4.550 0.000 0.000 0.254 163 Y C 1.574 177.205 175.900 -0.447 0.000 1.171 163 Y CA -0.022 57.937 58.100 -0.235 0.000 1.238 163 Y CB -0.045 38.328 38.460 -0.146 0.000 1.148 163 Y HN 0.206 nan 8.280 nan 0.000 0.525 164 G N -0.201 108.499 108.800 -0.166 0.000 2.225 164 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 164 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 164 G C -0.531 174.321 174.900 -0.080 0.000 1.060 164 G CA -0.022 44.992 45.100 -0.143 0.000 0.833 164 G HN 0.256 nan 8.290 nan 0.000 0.498 165 Y N -0.691 119.675 120.300 0.109 0.000 2.730 165 Y HA 0.817 5.367 4.550 0.000 0.000 0.325 165 Y C 0.619 176.578 175.900 0.099 0.000 1.132 165 Y CA -1.244 56.919 58.100 0.105 0.000 1.206 165 Y CB 1.318 39.849 38.460 0.118 0.000 1.390 165 Y HN 0.553 nan 8.280 nan 0.000 0.555 166 A N 0.223 123.209 122.820 0.277 0.000 2.325 166 A HA 0.580 4.900 4.320 0.000 0.000 0.333 166 A C -2.006 175.692 177.584 0.191 0.000 1.155 166 A CA -0.508 51.643 52.037 0.189 0.000 0.814 166 A CB 0.419 19.492 19.000 0.121 0.000 1.206 166 A HN 0.626 nan 8.150 nan 0.000 0.482 167 Y N 2.701 123.051 120.300 0.085 0.000 2.360 167 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 167 Y C -0.332 175.606 175.900 0.063 0.000 1.039 167 Y CA -1.108 57.037 58.100 0.075 0.000 1.109 167 Y CB 1.048 39.552 38.460 0.073 0.000 1.201 167 Y HN 0.717 nan 8.280 nan 0.000 0.458 168 I N 2.680 122.763 120.570 -0.811 0.000 2.689 168 I HA 0.535 4.705 4.170 0.000 0.000 0.299 168 I C -0.552 175.040 176.117 -0.876 0.000 1.059 168 I CA -1.022 59.894 61.300 -0.640 0.000 1.055 168 I CB 2.499 40.325 38.000 -0.290 0.000 1.243 168 I HN 0.697 nan 8.210 nan 0.000 0.425 169 N N 2.251 120.707 118.700 -0.406 0.000 2.236 169 N HA 0.130 4.870 4.740 0.000 0.000 0.196 169 N C -0.075 175.452 175.510 0.028 0.000 1.114 169 N CA 0.163 53.140 53.050 -0.121 0.000 0.859 169 N CB 0.413 38.934 38.487 0.056 0.000 0.982 169 N HN 0.839 nan 8.380 nan 0.000 0.493 170 S N -1.302 114.342 115.700 -0.093 0.000 2.565 170 S HA 0.361 4.831 4.470 0.000 0.000 0.269 170 S C -0.244 174.072 174.600 -0.473 0.000 1.153 170 S CA -0.980 57.094 58.200 -0.209 0.000 0.835 170 S CB 0.324 63.458 63.200 -0.110 0.000 1.122 170 S HN 0.005 nan 8.310 nan 0.000 0.462 171 L N 0.741 121.562 121.223 -0.670 0.000 2.591 171 L HA 0.253 4.594 4.340 0.000 0.000 0.228 171 L C 0.613 177.395 176.870 -0.148 0.000 1.133 171 L CA 0.180 54.661 54.840 -0.598 0.000 0.880 171 L CB -0.290 41.116 42.059 -1.088 0.000 1.033 171 L HN 0.666 nan 8.230 nan 0.000 0.450 172 E N 1.318 121.444 120.200 -0.123 0.000 2.465 172 E HA -0.088 4.262 4.350 0.000 0.000 0.260 172 E C -0.047 176.559 176.600 0.011 0.000 0.980 172 E CA 0.152 56.537 56.400 -0.025 0.000 0.927 172 E CB 0.192 29.870 29.700 -0.036 0.000 0.934 172 E HN 0.064 nan 8.360 nan 0.000 0.459 173 N N 3.786 122.509 118.700 0.038 0.000 2.206 173 N HA -0.141 4.599 4.740 0.000 0.000 0.283 173 N C -0.296 175.234 175.510 0.033 0.000 1.385 173 N CA 0.663 53.743 53.050 0.051 0.000 1.002 173 N CB 0.135 38.624 38.487 0.002 0.000 1.423 173 N HN 0.169 nan 8.380 nan 0.000 0.488 174 Q N 1.007 120.878 119.800 0.117 0.000 2.205 174 Q HA 0.392 4.732 4.340 0.000 0.000 0.249 174 Q C -0.137 175.816 176.000 -0.078 0.000 0.948 174 Q CA -0.466 55.387 55.803 0.083 0.000 0.895 174 Q CB 1.537 30.385 28.738 0.184 0.000 1.249 174 Q HN 0.411 nan 8.270 nan 0.000 0.458 175 Q N -0.433 119.282 119.800 -0.142 0.000 2.552 175 Q HA 0.820 5.160 4.340 0.000 0.000 0.289 175 Q C -1.956 173.990 176.000 -0.089 0.000 1.097 175 Q CA -0.802 54.836 55.803 -0.275 0.000 0.812 175 Q CB 2.391 30.959 28.738 -0.283 0.000 1.460 175 Q HN 0.747 nan 8.270 nan 0.000 0.452 176 A N 0.895 123.656 122.820 -0.098 0.000 2.582 176 A HA 0.442 4.762 4.320 0.000 0.000 0.297 176 A C -0.932 176.623 177.584 -0.047 0.000 1.059 176 A CA -0.458 51.562 52.037 -0.029 0.000 0.705 176 A CB 0.779 19.803 19.000 0.040 0.000 1.279 176 A HN 0.739 nan 8.150 nan 0.000 0.404 177 D N 0.622 121.006 120.400 -0.027 0.000 2.262 177 D HA 0.147 4.787 4.640 0.000 0.000 0.212 177 D C 0.205 176.499 176.300 -0.010 0.000 0.964 177 D CA 1.362 55.355 54.000 -0.012 0.000 0.875 177 D CB 0.480 41.291 40.800 0.018 0.000 0.996 177 D HN 0.536 nan 8.370 nan 0.000 0.497 178 I N 1.828 122.384 120.570 -0.024 0.000 2.410 178 I HA 0.215 4.386 4.170 0.000 0.000 0.286 178 I C -0.735 175.317 176.117 -0.109 0.000 1.009 178 I CA -0.442 60.841 61.300 -0.029 0.000 1.111 178 I CB 2.133 40.136 38.000 0.004 0.000 1.262 178 I HN -0.330 nan 8.210 nan 0.000 0.443 179 L N 7.213 128.366 121.223 -0.116 0.000 2.287 179 L HA 0.609 4.949 4.340 0.000 0.000 0.287 179 L C -0.720 176.165 176.870 0.025 0.000 1.022 179 L CA -0.870 53.764 54.840 -0.344 0.000 0.814 179 L CB 1.594 43.190 42.059 -0.771 0.000 1.217 179 L HN 0.258 nan 8.230 nan 0.000 0.420 180 V N 2.277 122.256 119.914 0.109 0.000 2.444 180 V HA 0.324 4.445 4.120 0.000 0.000 0.294 180 V C -0.340 175.932 176.094 0.297 0.000 1.022 180 V CA -0.696 61.712 62.300 0.180 0.000 0.850 180 V CB 1.879 33.665 31.823 -0.062 0.000 0.992 180 V HN 0.707 nan 8.190 nan 0.000 0.426 181 N N 3.440 122.309 118.700 0.283 0.000 2.425 181 N HA 0.465 5.205 4.740 0.000 0.000 0.268 181 N C 0.104 175.595 175.510 -0.031 0.000 0.991 181 N CA -0.421 52.688 53.050 0.099 0.000 0.931 181 N CB 1.901 40.438 38.487 0.083 0.000 1.130 181 N HN 0.523 nan 8.380 nan 0.000 0.493 182 V N 0.304 120.156 119.914 -0.103 0.000 3.252 182 V HA 0.321 4.441 4.120 0.000 0.000 0.320 182 V C 0.737 176.740 176.094 -0.153 0.000 1.459 182 V CA 0.103 62.334 62.300 -0.115 0.000 1.095 182 V CB -0.811 30.955 31.823 -0.096 0.000 0.997 182 V HN 0.671 nan 8.190 nan 0.000 0.469 183 T N -2.183 112.219 114.554 -0.252 0.000 2.732 183 T HA 0.269 4.619 4.350 0.000 0.000 0.287 183 T C 1.109 175.693 174.700 -0.193 0.000 0.993 183 T CA 0.610 62.539 62.100 -0.284 0.000 0.966 183 T CB 1.373 69.934 68.868 -0.512 0.000 1.047 183 T HN 0.378 nan 8.240 nan 0.000 0.527 184 S N -0.667 114.929 115.700 -0.172 0.000 2.593 184 S HA 0.190 4.660 4.470 0.000 0.000 0.217 184 S C 0.712 175.243 174.600 -0.115 0.000 0.966 184 S CA -0.685 57.444 58.200 -0.118 0.000 0.914 184 S CB -1.177 61.966 63.200 -0.096 0.000 0.776 184 S HN 0.554 nan 8.310 nan 0.000 0.523 185 I N 1.633 122.103 120.570 -0.167 0.000 2.775 185 I HA 0.183 4.354 4.170 0.000 0.000 0.290 185 I C 1.687 177.766 176.117 -0.064 0.000 1.203 185 I CA 1.062 62.281 61.300 -0.135 0.000 1.433 185 I CB 0.262 38.137 38.000 -0.208 0.000 1.354 185 I HN 0.419 nan 8.210 nan 0.000 0.579 186 G N 4.995 113.779 108.800 -0.026 0.000 2.234 186 G HA2 -0.338 3.623 3.960 0.000 0.000 0.260 186 G HA3 -0.338 3.623 3.960 0.000 0.000 0.260 186 G C 0.402 175.307 174.900 0.008 0.000 0.987 186 G CA 0.091 45.201 45.100 0.016 0.000 0.625 186 G HN 0.580 nan 8.290 nan 0.000 0.532 187 M N 1.720 121.312 119.600 -0.014 0.000 2.217 187 M HA 0.363 4.844 4.480 0.000 0.000 0.352 187 M C 0.886 177.177 176.300 -0.015 0.000 1.376 187 M CA -0.210 55.081 55.300 -0.016 0.000 1.107 187 M CB 0.397 32.978 32.600 -0.031 0.000 1.723 187 M HN 0.198 nan 8.290 nan 0.000 0.461 188 K N 3.803 124.197 120.400 -0.010 0.000 2.511 188 K HA -0.049 4.271 4.320 0.000 0.000 0.277 188 K C 0.875 177.466 176.600 -0.014 0.000 1.025 188 K CA 1.370 57.652 56.287 -0.010 0.000 1.112 188 K CB -0.106 32.388 32.500 -0.010 0.000 0.859 188 K HN 0.997 nan 8.250 nan 0.000 0.485 189 G N 2.448 111.240 108.800 -0.013 0.000 2.205 189 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 189 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 189 G C 0.459 175.348 174.900 -0.019 0.000 0.980 189 G CA 0.190 45.282 45.100 -0.014 0.000 0.632 189 G HN 0.962 nan 8.290 nan 0.000 0.533 190 G N -0.699 108.087 108.800 -0.023 0.000 2.621 190 G HA2 0.504 4.464 3.960 0.000 0.000 0.271 190 G HA3 0.504 4.464 3.960 0.000 0.000 0.271 190 G C 0.918 175.799 174.900 -0.030 0.000 1.236 190 G CA 0.305 45.387 45.100 -0.030 0.000 0.958 190 G HN 0.168 nan 8.290 nan 0.000 0.512 191 K N -0.437 119.941 120.400 -0.037 0.000 2.432 191 K HA 0.031 4.351 4.320 0.000 0.000 0.196 191 K C 0.694 177.271 176.600 -0.039 0.000 1.038 191 K CA 0.672 56.937 56.287 -0.036 0.000 0.986 191 K CB 0.471 32.947 32.500 -0.040 0.000 0.782 191 K HN 0.621 nan 8.250 nan 0.000 0.485 192 E N 0.664 120.837 120.200 -0.045 0.000 3.646 192 E HA 0.053 4.403 4.350 0.000 0.000 0.211 192 E C 0.596 177.175 176.600 -0.034 0.000 1.034 192 E CA -0.101 56.272 56.400 -0.046 0.000 1.341 192 E CB 0.817 30.475 29.700 -0.070 0.000 1.202 192 E HN 0.217 nan 8.360 nan 0.000 0.447 193 E N 0.809 120.995 120.200 -0.022 0.000 2.106 193 E HA -0.136 4.215 4.350 0.000 0.000 0.192 193 E C 1.082 177.682 176.600 0.001 0.000 0.984 193 E CA 1.039 57.432 56.400 -0.012 0.000 0.806 193 E CB 0.300 29.995 29.700 -0.009 0.000 0.750 193 E HN 0.191 nan 8.360 nan 0.000 0.458 194 M N 1.705 121.305 119.600 0.001 0.000 2.484 194 M HA 0.236 4.716 4.480 0.000 0.000 0.307 194 M C -0.781 175.525 176.300 0.011 0.000 1.149 194 M CA -0.004 55.303 55.300 0.012 0.000 0.972 194 M CB 0.359 32.965 32.600 0.011 0.000 1.400 194 M HN -0.102 nan 8.290 nan 0.000 0.508 195 D N 0.687 121.087 120.400 0.000 0.000 2.294 195 D HA 0.446 5.086 4.640 0.000 0.000 0.250 195 D C -0.073 176.231 176.300 0.008 0.000 1.058 195 D CA -0.260 53.735 54.000 -0.008 0.000 0.950 195 D CB 1.836 42.617 40.800 -0.030 0.000 1.158 195 D HN 0.129 nan 8.370 nan 0.000 0.453 196 L N 1.157 122.383 121.223 0.004 0.000 2.326 196 L HA 0.295 4.635 4.340 0.000 0.000 0.278 196 L C 1.328 178.173 176.870 -0.042 0.000 1.092 196 L CA -0.457 54.402 54.840 0.032 0.000 0.810 196 L CB 1.444 43.520 42.059 0.028 0.000 1.153 196 L HN 0.479 nan 8.230 nan 0.000 0.439 197 A N 3.959 126.717 122.820 -0.103 0.000 2.067 197 A HA 0.123 4.443 4.320 0.000 0.000 0.217 197 A C 0.373 177.645 177.584 -0.520 0.000 1.156 197 A CA 1.006 52.848 52.037 -0.326 0.000 0.683 197 A CB -0.030 18.691 19.000 -0.466 0.000 0.808 197 A HN 0.502 nan 8.150 nan 0.000 0.455 198 F N -1.524 118.250 119.950 -0.293 0.000 2.588 198 F HA 0.496 5.023 4.527 0.000 0.000 0.310 198 F C -2.599 173.158 175.800 -0.073 0.000 1.082 198 F CA -2.605 55.273 58.000 -0.203 0.000 0.929 198 F CB 1.683 40.559 39.000 -0.206 0.000 1.254 198 F HN -0.211 nan 8.300 nan 0.000 0.455 199 P HA 0.140 nan 4.420 nan 0.000 0.269 199 P C 0.212 177.594 177.300 0.137 0.000 1.215 199 P CA -0.238 62.912 63.100 0.084 0.000 0.780 199 P CB 0.817 32.564 31.700 0.078 0.000 0.898 200 K N 1.615 121.993 120.400 -0.037 0.000 2.074 200 K HA -0.210 4.111 4.320 0.000 0.000 0.209 200 K C 1.915 178.594 176.600 0.132 0.000 1.048 200 K CA 2.069 58.258 56.287 -0.163 0.000 0.926 200 K CB -0.678 31.536 32.500 -0.476 0.000 0.713 200 K HN 0.471 nan 8.250 nan 0.000 0.444 201 A N 0.718 123.615 122.820 0.127 0.000 1.933 201 A HA -0.133 4.187 4.320 0.000 0.000 0.218 201 A C 1.962 179.622 177.584 0.126 0.000 1.175 201 A CA 1.125 53.238 52.037 0.127 0.000 0.628 201 A CB -0.650 18.403 19.000 0.089 0.000 0.814 201 A HN 0.214 nan 8.150 nan 0.000 0.444 202 F N -0.000 119.985 119.950 0.059 0.000 2.134 202 F HA -0.134 4.393 4.527 0.000 0.000 0.299 202 F C 2.142 177.982 175.800 0.066 0.000 1.097 202 F CA 1.647 59.678 58.000 0.051 0.000 1.264 202 F CB -0.188 38.858 39.000 0.076 0.000 1.001 202 F HN 0.133 nan 8.300 nan 0.000 0.479 203 I N -0.213 120.559 120.570 0.337 0.000 2.179 203 I HA -0.314 3.856 4.170 0.000 0.000 0.242 203 I C 1.895 178.131 176.117 0.198 0.000 1.088 203 I CA 1.321 62.805 61.300 0.307 0.000 1.357 203 I CB -0.550 37.749 38.000 0.497 0.000 1.051 203 I HN 0.046 nan 8.210 nan 0.000 0.409 204 D N 0.906 121.439 120.400 0.221 0.000 2.190 204 D HA -0.167 4.474 4.640 0.000 0.000 0.200 204 D C 1.640 177.955 176.300 0.026 0.000 0.992 204 D CA 1.181 55.250 54.000 0.116 0.000 0.854 204 D CB -0.410 40.464 40.800 0.124 0.000 0.936 204 D HN 0.340 nan 8.370 nan 0.000 0.462 205 N N -0.098 118.592 118.700 -0.017 0.000 2.336 205 N HA 0.129 4.870 4.740 0.000 0.000 0.189 205 N C 0.307 175.773 175.510 -0.073 0.000 1.113 205 N CA 0.029 53.031 53.050 -0.081 0.000 0.858 205 N CB 0.520 38.898 38.487 -0.181 0.000 0.970 205 N HN 0.067 nan 8.380 nan 0.000 0.471 206 A N 0.150 122.949 122.820 -0.034 0.000 2.242 206 A HA 0.499 4.819 4.320 0.000 0.000 0.304 206 A C 1.155 178.729 177.584 -0.017 0.000 1.100 206 A CA -0.163 51.858 52.037 -0.027 0.000 0.860 206 A CB 0.579 19.573 19.000 -0.010 0.000 1.168 206 A HN 0.188 nan 8.150 nan 0.000 0.503 207 S N -1.553 114.139 115.700 -0.013 0.000 2.524 207 S HA 0.359 4.830 4.470 0.000 0.000 0.222 207 S C 0.016 174.604 174.600 -0.020 0.000 1.040 207 S CA 0.393 58.588 58.200 -0.009 0.000 0.915 207 S CB -0.011 63.193 63.200 0.007 0.000 0.831 207 S HN 0.727 nan 8.310 nan 0.000 0.492 208 V N 1.406 121.306 119.914 -0.024 0.000 2.733 208 V HA 0.815 4.935 4.120 0.000 0.000 0.306 208 V C -0.770 175.295 176.094 -0.047 0.000 1.084 208 V CA -0.637 61.633 62.300 -0.050 0.000 0.905 208 V CB 1.486 33.291 31.823 -0.029 0.000 1.010 208 V HN 0.497 nan 8.190 nan 0.000 0.424 209 A N 4.772 127.515 122.820 -0.128 0.000 2.311 209 A HA 0.829 5.149 4.320 0.000 0.000 0.306 209 A C -1.158 176.342 177.584 -0.139 0.000 1.189 209 A CA -0.389 51.520 52.037 -0.214 0.000 0.791 209 A CB 0.772 19.387 19.000 -0.642 0.000 1.172 209 A HN 0.903 nan 8.150 nan 0.000 0.481 210 F N 3.305 123.222 119.950 -0.055 0.000 2.434 210 F HA 0.382 4.909 4.527 0.000 0.000 0.355 210 F C -0.989 174.923 175.800 0.186 0.000 1.115 210 F CA -0.753 57.234 58.000 -0.020 0.000 1.010 210 F CB 0.980 39.992 39.000 0.019 0.000 1.234 210 F HN 0.556 nan 8.300 nan 0.000 0.439 211 D N 5.328 126.004 120.400 0.460 0.000 2.344 211 D HA 0.162 4.802 4.640 0.000 0.000 0.239 211 D C 0.762 177.198 176.300 0.226 0.000 1.064 211 D CA -0.273 53.942 54.000 0.358 0.000 0.829 211 D CB 2.277 43.271 40.800 0.324 0.000 1.129 211 D HN 0.440 nan 8.370 nan 0.000 0.506 212 V N 1.976 121.938 119.914 0.081 0.000 3.217 212 V HA 0.119 4.239 4.120 0.000 0.000 0.264 212 V C 0.751 176.863 176.094 0.030 0.000 1.135 212 V CA 0.090 62.411 62.300 0.035 0.000 1.142 212 V CB -0.421 31.362 31.823 -0.066 0.000 0.754 212 V HN 0.286 nan 8.190 nan 0.000 0.484 213 V N 1.622 121.562 119.914 0.043 0.000 2.540 213 V HA 0.375 4.495 4.120 0.000 0.000 0.297 213 V C 1.569 177.673 176.094 0.016 0.000 1.024 213 V CA 0.971 63.283 62.300 0.021 0.000 1.105 213 V CB 0.451 32.293 31.823 0.033 0.000 0.938 213 V HN 0.568 nan 8.190 nan 0.000 0.482 214 A N 5.181 127.991 122.820 -0.016 0.000 2.197 214 A HA 0.393 4.713 4.320 0.000 0.000 0.210 214 A C 0.759 178.322 177.584 -0.034 0.000 1.180 214 A CA 0.197 52.213 52.037 -0.035 0.000 0.846 214 A CB 0.117 19.069 19.000 -0.079 0.000 0.884 214 A HN 0.651 nan 8.150 nan 0.000 0.487 215 M N 1.296 120.880 119.600 -0.027 0.000 2.067 215 M HA 0.443 4.923 4.480 0.000 0.000 0.286 215 M C -2.983 173.311 176.300 -0.009 0.000 0.922 215 M CA -3.069 52.217 55.300 -0.023 0.000 0.937 215 M CB 2.116 34.697 32.600 -0.033 0.000 1.550 215 M HN -0.076 nan 8.290 nan 0.000 0.433 216 P HA 0.199 nan 4.420 nan 0.000 0.276 216 P C 0.547 177.849 177.300 0.004 0.000 1.261 216 P CA -0.432 62.669 63.100 0.001 0.000 0.800 216 P CB 0.957 32.661 31.700 0.008 0.000 1.066 217 V N -0.054 119.860 119.914 -0.001 0.000 2.295 217 V HA -0.150 3.970 4.120 0.000 0.000 0.246 217 V C 1.337 177.435 176.094 0.008 0.000 1.049 217 V CA 1.785 64.085 62.300 0.000 0.000 1.024 217 V CB -1.060 30.759 31.823 -0.007 0.000 0.648 217 V HN 0.549 nan 8.190 nan 0.000 0.447 218 E N 2.242 122.448 120.200 0.010 0.000 1.972 218 E HA 0.125 4.475 4.350 0.000 0.000 0.292 218 E C 0.562 177.185 176.600 0.038 0.000 1.193 218 E CA -0.022 56.388 56.400 0.016 0.000 1.228 218 E CB -0.249 29.459 29.700 0.013 0.000 1.167 218 E HN 0.726 nan 8.360 nan 0.000 0.479 219 T N -1.369 113.219 114.554 0.057 0.000 2.813 219 T HA 0.127 4.477 4.350 0.000 0.000 0.297 219 T C -1.666 173.107 174.700 0.121 0.000 1.036 219 T CA -1.476 60.680 62.100 0.093 0.000 1.044 219 T CB 0.938 69.891 68.868 0.142 0.000 0.993 219 T HN -0.064 nan 8.240 nan 0.000 0.535 220 P HA -0.059 nan 4.420 nan 0.000 0.216 220 P C 1.251 178.707 177.300 0.262 0.000 1.150 220 P CA 0.539 63.736 63.100 0.161 0.000 0.837 220 P CB -0.132 31.641 31.700 0.122 0.000 0.786 221 F N 0.541 120.563 119.950 0.120 0.000 2.069 221 F HA -0.188 4.340 4.527 0.000 0.000 0.298 221 F C 1.928 177.824 175.800 0.160 0.000 1.113 221 F CA 1.389 59.491 58.000 0.171 0.000 1.214 221 F CB -1.011 38.100 39.000 0.184 0.000 0.978 221 F HN -0.232 nan 8.300 nan 0.000 0.474 222 I N 0.652 121.205 120.570 -0.028 0.000 2.252 222 I HA -0.245 3.925 4.170 0.000 0.000 0.245 222 I C 2.609 178.693 176.117 -0.056 0.000 1.102 222 I CA 1.482 62.677 61.300 -0.175 0.000 1.385 222 I CB -1.295 36.642 38.000 -0.105 0.000 1.064 222 I HN 0.224 nan 8.210 nan 0.000 0.414 223 R N 0.070 120.593 120.500 0.038 0.000 2.081 223 R HA -0.250 4.090 4.340 0.000 0.000 0.235 223 R C 2.543 178.884 176.300 0.069 0.000 1.131 223 R CA 1.661 57.791 56.100 0.049 0.000 0.960 223 R CB -0.487 29.860 30.300 0.080 0.000 0.856 223 R HN 0.268 nan 8.270 nan 0.000 0.436 224 Y N 0.543 120.860 120.300 0.029 0.000 2.220 224 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 224 Y C 2.139 178.049 175.900 0.016 0.000 1.129 224 Y CA 1.172 59.299 58.100 0.046 0.000 1.161 224 Y CB -0.416 38.105 38.460 0.101 0.000 0.997 224 Y HN 0.194 nan 8.280 nan 0.000 0.522 225 A N 0.262 123.080 122.820 -0.004 0.000 1.883 225 A HA -0.291 4.029 4.320 0.000 0.000 0.217 225 A C 2.094 179.579 177.584 -0.165 0.000 1.186 225 A CA 2.168 54.134 52.037 -0.119 0.000 0.624 225 A CB -0.798 18.087 19.000 -0.191 0.000 0.822 225 A HN 0.659 nan 8.150 nan 0.000 0.444 226 Q N -0.840 118.881 119.800 -0.133 0.000 2.124 226 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 226 Q C 2.349 178.273 176.000 -0.125 0.000 0.977 226 Q CA 1.304 57.041 55.803 -0.110 0.000 0.850 226 Q CB -0.378 28.315 28.738 -0.075 0.000 0.901 226 Q HN 0.696 nan 8.270 nan 0.000 0.429 227 A N 0.803 123.523 122.820 -0.166 0.000 2.015 227 A HA -0.115 4.206 4.320 0.000 0.000 0.219 227 A C 1.715 179.151 177.584 -0.248 0.000 1.163 227 A CA 0.988 52.912 52.037 -0.188 0.000 0.646 227 A CB -0.007 18.874 19.000 -0.198 0.000 0.806 227 A HN 0.084 nan 8.150 nan 0.000 0.448 228 R N -1.314 118.988 120.500 -0.330 0.000 2.334 228 R HA 0.200 4.541 4.340 0.000 0.000 0.216 228 R C 1.146 177.356 176.300 -0.150 0.000 0.905 228 R CA 0.537 56.474 56.100 -0.271 0.000 1.064 228 R CB -0.632 29.453 30.300 -0.359 0.000 1.046 228 R HN 0.803 nan 8.270 nan 0.000 0.508 229 G N 1.828 110.552 108.800 -0.126 0.000 2.143 229 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 229 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 229 G C -0.115 174.745 174.900 -0.067 0.000 0.991 229 G CA 0.052 45.104 45.100 -0.080 0.000 0.689 229 G HN 0.104 nan 8.290 nan 0.000 0.522 230 K N -0.113 120.237 120.400 -0.084 0.000 2.098 230 K HA 0.533 4.853 4.320 0.000 0.000 0.257 230 K C 0.459 177.014 176.600 -0.075 0.000 0.999 230 K CA -0.886 55.359 56.287 -0.070 0.000 0.924 230 K CB 0.893 33.347 32.500 -0.076 0.000 1.028 230 K HN 0.310 nan 8.250 nan 0.000 0.466 231 Q N 0.987 120.749 119.800 -0.063 0.000 2.352 231 Q HA 0.153 4.493 4.340 0.000 0.000 0.260 231 Q C -0.779 175.131 176.000 -0.150 0.000 0.976 231 Q CA 0.236 55.999 55.803 -0.068 0.000 0.881 231 Q CB 0.656 29.376 28.738 -0.029 0.000 1.235 231 Q HN 0.728 nan 8.270 nan 0.000 0.419 232 T N 1.104 115.547 114.554 -0.184 0.000 2.907 232 T HA 0.783 5.133 4.350 0.000 0.000 0.292 232 T C -0.368 174.078 174.700 -0.424 0.000 1.043 232 T CA -0.831 61.105 62.100 -0.274 0.000 1.003 232 T CB 0.735 69.472 68.868 -0.218 0.000 1.084 232 T HN 0.515 nan 8.240 nan 0.000 0.483 233 I N 2.531 122.809 120.570 -0.487 0.000 2.478 233 I HA 0.452 4.622 4.170 0.000 0.000 0.287 233 I C 0.222 176.196 176.117 -0.237 0.000 1.042 233 I CA -0.866 60.042 61.300 -0.654 0.000 1.067 233 I CB 2.285 39.507 38.000 -1.297 0.000 1.233 233 I HN 0.927 nan 8.210 nan 0.000 0.431 234 S N 3.334 118.955 115.700 -0.132 0.000 2.651 234 S HA 0.500 4.970 4.470 0.000 0.000 0.291 234 S C 1.089 175.723 174.600 0.058 0.000 1.141 234 S CA -0.143 58.054 58.200 -0.005 0.000 1.027 234 S CB 1.787 64.971 63.200 -0.026 0.000 1.043 234 S HN 0.799 nan 8.310 nan 0.000 0.530 235 G N 0.693 109.536 108.800 0.071 0.000 2.471 235 G HA2 0.092 4.052 3.960 0.000 0.000 0.219 235 G HA3 0.092 4.052 3.960 0.000 0.000 0.219 235 G C 1.430 176.327 174.900 -0.006 0.000 1.125 235 G CA 0.586 45.721 45.100 0.057 0.000 0.775 235 G HN 1.107 nan 8.290 nan 0.000 0.548 236 A N 1.251 124.055 122.820 -0.026 0.000 1.933 236 A HA 0.245 4.565 4.320 0.000 0.000 0.218 236 A C 2.787 180.339 177.584 -0.052 0.000 1.175 236 A CA 2.131 54.131 52.037 -0.062 0.000 0.628 236 A CB -0.680 18.292 19.000 -0.046 0.000 0.814 236 A HN 0.704 nan 8.150 nan 0.000 0.444 237 A N -0.600 122.209 122.820 -0.019 0.000 1.930 237 A HA 0.037 4.357 4.320 0.000 0.000 0.217 237 A C 2.209 179.790 177.584 -0.004 0.000 1.175 237 A CA 1.700 53.733 52.037 -0.006 0.000 0.627 237 A CB -0.798 18.204 19.000 0.003 0.000 0.815 237 A HN 0.372 nan 8.150 nan 0.000 0.443 238 V N 0.122 120.046 119.914 0.016 0.000 2.307 238 V HA -0.254 3.866 4.120 0.000 0.000 0.245 238 V C 2.403 178.478 176.094 -0.030 0.000 1.045 238 V CA 1.997 64.314 62.300 0.028 0.000 1.024 238 V CB -0.659 31.209 31.823 0.076 0.000 0.651 238 V HN 0.571 nan 8.190 nan 0.000 0.449 239 I N -0.341 120.176 120.570 -0.089 0.000 2.226 239 I HA -0.201 3.969 4.170 0.000 0.000 0.245 239 I C 2.339 178.333 176.117 -0.205 0.000 1.100 239 I CA 1.191 62.381 61.300 -0.183 0.000 1.374 239 I CB -0.288 37.516 38.000 -0.326 0.000 1.057 239 I HN 0.152 nan 8.210 nan 0.000 0.413 240 V N 0.426 120.242 119.914 -0.162 0.000 2.307 240 V HA -0.258 3.862 4.120 0.000 0.000 0.245 240 V C 2.343 178.393 176.094 -0.073 0.000 1.045 240 V CA 1.420 63.639 62.300 -0.136 0.000 1.024 240 V CB -0.520 31.283 31.823 -0.034 0.000 0.651 240 V HN 0.331 nan 8.190 nan 0.000 0.449 241 L N 1.131 122.338 121.223 -0.027 0.000 2.046 241 L HA -0.208 4.132 4.340 0.000 0.000 0.208 241 L C 2.584 179.461 176.870 0.012 0.000 1.077 241 L CA 2.554 57.396 54.840 0.005 0.000 0.747 241 L CB -0.910 41.155 42.059 0.011 0.000 0.896 241 L HN 0.657 nan 8.230 nan 0.000 0.432 242 Q N -0.704 119.098 119.800 0.003 0.000 2.167 242 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 242 Q C 1.982 178.011 176.000 0.048 0.000 0.970 242 Q CA 1.860 57.683 55.803 0.033 0.000 0.855 242 Q CB -0.959 27.804 28.738 0.042 0.000 0.911 242 Q HN 0.399 nan 8.270 nan 0.000 0.438 243 A N 0.629 123.451 122.820 0.004 0.000 1.929 243 A HA -0.008 4.312 4.320 0.000 0.000 0.216 243 A C 2.326 179.978 177.584 0.113 0.000 1.176 243 A CA 1.257 53.312 52.037 0.030 0.000 0.628 243 A CB -0.727 18.121 19.000 -0.254 0.000 0.816 243 A HN 0.241 nan 8.150 nan 0.000 0.444 244 V N 0.171 120.143 119.914 0.096 0.000 2.343 244 V HA -0.270 3.851 4.120 0.000 0.000 0.247 244 V C 2.392 178.563 176.094 0.128 0.000 1.051 244 V CA 2.329 64.716 62.300 0.146 0.000 1.036 244 V CB -0.818 31.061 31.823 0.095 0.000 0.654 244 V HN 0.641 nan 8.190 nan 0.000 0.451 245 E N -0.372 119.869 120.200 0.069 0.000 2.085 245 E HA -0.277 4.073 4.350 0.000 0.000 0.194 245 E C 2.345 178.914 176.600 -0.052 0.000 0.994 245 E CA 1.431 57.845 56.400 0.023 0.000 0.801 245 E CB -0.157 29.556 29.700 0.021 0.000 0.743 245 E HN 0.664 nan 8.360 nan 0.000 0.453 246 Q N -0.235 119.534 119.800 -0.052 0.000 2.050 246 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 246 Q C 2.017 177.689 176.000 -0.546 0.000 0.980 246 Q CA 1.379 56.985 55.803 -0.329 0.000 0.840 246 Q CB -0.236 28.454 28.738 -0.080 0.000 0.898 246 Q HN 0.282 nan 8.270 nan 0.000 0.424 247 F N 1.823 121.685 119.950 -0.148 0.000 2.126 247 F HA -0.230 4.297 4.527 0.000 0.000 0.299 247 F C 1.862 177.623 175.800 -0.065 0.000 1.096 247 F CA 1.689 59.692 58.000 0.004 0.000 1.255 247 F CB 0.121 39.133 39.000 0.020 0.000 0.997 247 F HN 0.046 nan 8.300 nan 0.000 0.479 248 E N 0.318 120.614 120.200 0.160 0.000 2.106 248 E HA -0.191 4.159 4.350 0.000 0.000 0.192 248 E C 2.303 178.895 176.600 -0.012 0.000 0.984 248 E CA 1.338 57.797 56.400 0.100 0.000 0.806 248 E CB -0.300 29.473 29.700 0.123 0.000 0.750 248 E HN 0.464 nan 8.360 nan 0.000 0.458 249 L N 0.188 121.333 121.223 -0.130 0.000 2.046 249 L HA -0.206 4.134 4.340 0.000 0.000 0.208 249 L C 2.302 179.135 176.870 -0.063 0.000 1.077 249 L CA 1.023 55.778 54.840 -0.141 0.000 0.747 249 L CB -0.356 41.510 42.059 -0.322 0.000 0.896 249 L HN 0.187 nan 8.230 nan 0.000 0.432 250 Y N -0.389 119.849 120.300 -0.104 0.000 2.220 250 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 250 Y C 2.939 178.689 175.900 -0.251 0.000 1.129 250 Y CA 1.300 59.335 58.100 -0.109 0.000 1.161 250 Y CB -1.398 37.069 38.460 0.011 0.000 0.997 250 Y HN 0.289 nan 8.280 nan 0.000 0.522 251 T N -4.875 109.510 114.554 -0.282 0.000 3.014 251 T HA 0.069 4.419 4.350 0.000 0.000 0.250 251 T C 0.249 174.845 174.700 -0.173 0.000 1.060 251 T CA 0.517 62.358 62.100 -0.432 0.000 1.040 251 T CB -0.313 68.059 68.868 -0.825 0.000 0.971 251 T HN 0.355 nan 8.240 nan 0.000 0.497 252 H N 1.297 120.346 119.070 -0.035 0.000 2.861 252 H HA -0.090 4.467 4.556 0.000 0.000 0.289 252 H C -0.501 174.841 175.328 0.024 0.000 1.176 252 H CA 0.989 57.044 56.048 0.011 0.000 1.146 252 H CB -1.982 27.801 29.762 0.034 0.000 1.330 252 H HN 0.552 nan 8.280 nan 0.000 0.379 253 Q N 0.400 120.278 119.800 0.129 0.000 2.353 253 Q HA 0.483 4.823 4.340 0.000 0.000 0.268 253 Q C 0.396 176.535 176.000 0.232 0.000 1.045 253 Q CA -0.703 55.195 55.803 0.159 0.000 0.811 253 Q CB 2.424 31.258 28.738 0.160 0.000 1.305 253 Q HN 0.282 nan 8.270 nan 0.000 0.447 254 R N 2.417 123.007 120.500 0.150 0.000 2.239 254 R HA 0.431 4.771 4.340 0.000 0.000 0.332 254 R C -2.192 174.131 176.300 0.038 0.000 0.988 254 R CA -1.712 54.451 56.100 0.105 0.000 0.859 254 R CB 0.748 31.086 30.300 0.064 0.000 1.148 254 R HN 0.356 nan 8.270 nan 0.000 0.482 255 P HA 0.000 nan 4.420 nan 0.000 0.272 255 P C 0.003 177.253 177.300 -0.084 0.000 1.223 255 P CA -0.341 62.683 63.100 -0.127 0.000 0.784 255 P CB 0.698 32.196 31.700 -0.338 0.000 0.923 256 S N 0.340 115.997 115.700 -0.072 0.000 2.589 256 S HA 0.040 4.510 4.470 0.000 0.000 0.265 256 S C 0.824 175.394 174.600 -0.051 0.000 1.342 256 S CA -0.286 57.885 58.200 -0.048 0.000 1.005 256 S CB 0.255 63.430 63.200 -0.042 0.000 0.909 256 S HN 0.364 nan 8.310 nan 0.000 0.555 257 D N 0.709 121.090 120.400 -0.033 0.000 2.149 257 D HA -0.133 4.507 4.640 0.000 0.000 0.198 257 D C 1.745 178.030 176.300 -0.024 0.000 0.990 257 D CA 1.631 55.616 54.000 -0.025 0.000 0.839 257 D CB -0.271 40.517 40.800 -0.020 0.000 0.948 257 D HN 0.894 nan 8.370 nan 0.000 0.460 258 E N -0.062 120.122 120.200 -0.027 0.000 2.072 258 E HA -0.143 4.208 4.350 0.000 0.000 0.190 258 E C 2.103 178.689 176.600 -0.024 0.000 0.982 258 E CA 0.311 56.698 56.400 -0.021 0.000 0.803 258 E CB -0.036 29.651 29.700 -0.020 0.000 0.755 258 E HN 0.058 nan 8.360 nan 0.000 0.453 259 L N 1.085 122.282 121.223 -0.043 0.000 2.056 259 L HA -0.109 4.231 4.340 0.000 0.000 0.207 259 L C 2.127 178.947 176.870 -0.082 0.000 1.078 259 L CA 1.356 56.164 54.840 -0.053 0.000 0.749 259 L CB -0.294 41.702 42.059 -0.106 0.000 0.901 259 L HN 0.252 nan 8.230 nan 0.000 0.433 260 I N -0.620 119.891 120.570 -0.098 0.000 2.151 260 I HA -0.372 3.798 4.170 0.000 0.000 0.243 260 I C 2.554 178.688 176.117 0.028 0.000 1.080 260 I CA 1.441 62.705 61.300 -0.059 0.000 1.339 260 I CB -0.666 37.334 38.000 0.000 0.000 1.039 260 I HN 0.342 nan 8.210 nan 0.000 0.409 261 A N 0.239 123.068 122.820 0.015 0.000 1.930 261 A HA -0.208 4.112 4.320 0.000 0.000 0.217 261 A C 2.206 179.794 177.584 0.006 0.000 1.175 261 A CA 1.623 53.677 52.037 0.028 0.000 0.627 261 A CB -0.553 18.455 19.000 0.013 0.000 0.815 261 A HN 0.465 nan 8.150 nan 0.000 0.443 262 E N -0.183 120.002 120.200 -0.026 0.000 2.077 262 E HA -0.098 4.252 4.350 0.000 0.000 0.193 262 E C 2.300 178.742 176.600 -0.263 0.000 0.989 262 E CA 0.924 57.272 56.400 -0.086 0.000 0.800 262 E CB -0.283 29.409 29.700 -0.012 0.000 0.746 262 E HN 0.618 nan 8.360 nan 0.000 0.452 263 A N 1.459 124.119 122.820 -0.267 0.000 1.933 263 A HA -0.082 4.238 4.320 0.000 0.000 0.218 263 A C 2.368 179.933 177.584 -0.031 0.000 1.175 263 A CA 1.618 53.395 52.037 -0.434 0.000 0.628 263 A CB -0.530 18.110 19.000 -0.600 0.000 0.814 263 A HN 0.287 nan 8.150 nan 0.000 0.444 264 A N -0.242 122.696 122.820 0.198 0.000 1.897 264 A HA 0.247 4.567 4.320 0.000 0.000 0.215 264 A C 2.479 180.171 177.584 0.180 0.000 1.181 264 A CA 1.824 54.057 52.037 0.326 0.000 0.620 264 A CB -0.918 18.257 19.000 0.292 0.000 0.821 264 A HN 0.981 nan 8.150 nan 0.000 0.443 265 A N -1.160 121.708 122.820 0.080 0.000 1.898 265 A HA -0.015 4.305 4.320 0.000 0.000 0.216 265 A C 2.016 179.627 177.584 0.044 0.000 1.181 265 A CA 1.558 53.626 52.037 0.051 0.000 0.620 265 A CB -0.701 18.314 19.000 0.025 0.000 0.819 265 A HN 0.619 nan 8.150 nan 0.000 0.442 266 F N 1.076 120.907 119.950 -0.199 0.000 2.102 266 F HA -0.087 4.440 4.527 0.000 0.000 0.298 266 F C 2.482 178.190 175.800 -0.154 0.000 1.105 266 F CA 1.187 59.036 58.000 -0.252 0.000 1.239 266 F CB -0.503 38.153 39.000 -0.572 0.000 0.991 266 F HN 0.234 nan 8.300 nan 0.000 0.474 267 A N 0.318 123.039 122.820 -0.166 0.000 1.968 267 A HA -0.107 4.213 4.320 0.000 0.000 0.217 267 A C 2.293 179.856 177.584 -0.036 0.000 1.169 267 A CA 1.169 53.054 52.037 -0.254 0.000 0.638 267 A CB -0.634 18.075 19.000 -0.486 0.000 0.812 267 A HN 0.426 nan 8.150 nan 0.000 0.446 268 R N -0.269 120.295 120.500 0.107 0.000 2.152 268 R HA -0.105 4.235 4.340 0.000 0.000 0.232 268 R C 2.257 178.559 176.300 0.003 0.000 1.117 268 R CA 1.691 57.858 56.100 0.112 0.000 0.981 268 R CB -0.620 29.739 30.300 0.098 0.000 0.870 268 R HN 0.755 nan 8.270 nan 0.000 0.451 269 T N -1.872 112.637 114.554 -0.075 0.000 2.995 269 T HA -0.019 4.332 4.350 0.000 0.000 0.269 269 T C 0.670 175.301 174.700 -0.114 0.000 1.091 269 T CA 0.325 62.369 62.100 -0.094 0.000 1.128 269 T CB 0.145 68.942 68.868 -0.119 0.000 0.891 269 T HN 0.171 nan 8.240 nan 0.000 0.492 270 K N 0.000 120.308 120.400 -0.154 0.000 2.780 270 K HA 0.000 4.320 4.320 0.000 0.000 0.191 270 K CA 0.000 56.212 56.287 -0.126 0.000 0.838 270 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543