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 3ff1_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTHIQLDFS KTLEFFGEHE LKQQQEIVKS IHKTIHEGTG AGSDFLGWVD DATA SEQUENCE LPVDYDKEEF SRIVEASKRI KENSDVLVVI GIGGSYLGAR AAIEXLTSSF DATA SEQUENCE RNSNEYPEIV FVGNHLSSTY TKELVDYLAD KDFSVNVISK SGTTTEPAVA DATA SEQUENCE FRLFKQLVEE RYGKEEAQKR IFATTDKEKG ALKQLATNEG YETFIVPDDV DATA SEQUENCE GGRYSVLTAV GLLPIATAGI NIEAXXIGAA KAREELSSDK LEENIAYQYA DATA SEQUENCE TIRNILYAKG YTTEXLINYE PSXQYFNEWW KQLFGESEGK DFKGIYPSSA DATA SEQUENCE NYTTDLHSLG QYVQEGRRFL FETVVKVNHP KYDITIEKDS DDLDGLNYLA DATA SEQUENCE GKTIDEVNTK AFEGTLLAHT DGGVPNXVVN IPQLDEETFG YVVYFFELAC DATA SEQUENCE AXSGYQLGVN PFNQPGVEAY KQNXFALLGK PGFEDLKKEL EERL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.604 177.584 0.034 0.000 1.274 0 A CA 0.000 52.058 52.037 0.036 0.000 0.836 0 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 H N 0.825 119.684 119.070 -0.352 0.000 2.387 3 H HA 0.290 4.845 4.556 -0.001 0.000 0.299 3 H C 1.002 176.002 175.328 -0.546 0.000 1.090 3 H CA 1.918 57.631 56.048 -0.558 0.000 1.332 3 H CB 0.003 29.178 29.762 -0.978 0.000 1.386 3 H HN 0.687 nan 8.280 nan 0.000 0.516 4 I N -1.757 118.469 120.570 -0.572 0.000 2.957 4 I HA 0.529 4.698 4.170 -0.001 0.000 0.310 4 I C -1.328 174.626 176.117 -0.272 0.000 1.063 4 I CA -1.380 59.665 61.300 -0.426 0.000 1.033 4 I CB 2.492 40.228 38.000 -0.439 0.000 1.230 4 I HN -0.087 nan 8.210 nan 0.000 0.447 5 Q N 2.745 122.413 119.800 -0.221 0.000 2.394 5 Q HA 0.636 4.976 4.340 -0.001 0.000 0.273 5 Q C -1.426 174.527 176.000 -0.079 0.000 1.089 5 Q CA -0.536 55.199 55.803 -0.112 0.000 0.812 5 Q CB 2.865 31.551 28.738 -0.087 0.000 1.353 5 Q HN 0.666 nan 8.270 nan 0.000 0.438 6 L N 1.868 123.111 121.223 0.034 0.000 2.280 6 L HA 0.514 4.854 4.340 -0.001 0.000 0.287 6 L C -1.337 175.628 176.870 0.158 0.000 1.023 6 L CA -0.252 54.676 54.840 0.147 0.000 0.819 6 L CB 1.138 43.393 42.059 0.327 0.000 1.212 6 L HN 0.532 nan 8.230 nan 0.000 0.420 7 D N 4.314 124.797 120.400 0.138 0.000 2.427 7 D HA 0.205 4.845 4.640 -0.001 0.000 0.226 7 D C -0.174 176.237 176.300 0.185 0.000 1.076 7 D CA -0.371 53.663 54.000 0.057 0.000 0.849 7 D CB 0.452 41.284 40.800 0.054 0.000 1.052 7 D HN 0.392 nan 8.370 nan 0.000 0.515 8 F N 1.738 121.793 119.950 0.175 0.000 2.684 8 F HA 0.240 4.767 4.527 -0.001 0.000 0.298 8 F C 1.633 177.521 175.800 0.147 0.000 1.120 8 F CA -0.461 57.671 58.000 0.220 0.000 1.332 8 F CB -0.495 38.703 39.000 0.330 0.000 0.986 8 F HN 0.190 nan 8.300 nan 0.000 0.524 9 S N 0.537 116.216 115.700 -0.035 0.000 2.382 9 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 9 S C 1.690 176.308 174.600 0.030 0.000 1.027 9 S CA 1.005 59.168 58.200 -0.062 0.000 0.991 9 S CB -0.410 62.730 63.200 -0.100 0.000 0.823 9 S HN 0.572 nan 8.310 nan 0.000 0.469 10 K N 0.756 121.210 120.400 0.090 0.000 2.305 10 K HA 0.090 4.410 4.320 -0.001 0.000 0.199 10 K C 1.943 178.663 176.600 0.200 0.000 1.047 10 K CA 1.208 57.560 56.287 0.109 0.000 0.976 10 K CB -0.278 32.288 32.500 0.110 0.000 0.765 10 K HN 0.448 nan 8.250 nan 0.000 0.474 11 T N 1.670 116.401 114.554 0.294 0.000 2.915 11 T HA -0.048 4.302 4.350 -0.001 0.000 0.269 11 T C 1.593 176.453 174.700 0.266 0.000 1.071 11 T CA 0.742 63.100 62.100 0.430 0.000 1.132 11 T CB -0.088 69.125 68.868 0.575 0.000 0.878 11 T HN 0.123 nan 8.240 nan 0.000 0.479 12 L N 0.939 122.145 121.223 -0.029 0.000 2.549 12 L HA -0.002 4.338 4.340 -0.001 0.000 0.229 12 L C 2.612 179.339 176.870 -0.239 0.000 1.158 12 L CA 0.598 55.204 54.840 -0.391 0.000 0.842 12 L CB -0.450 41.433 42.059 -0.293 0.000 0.952 12 L HN 0.120 nan 8.230 nan 0.000 0.452 13 E N -0.044 120.051 120.200 -0.175 0.000 2.204 13 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 13 E C 1.457 177.740 176.600 -0.527 0.000 0.990 13 E CA 1.395 57.547 56.400 -0.413 0.000 0.821 13 E CB 0.060 29.364 29.700 -0.661 0.000 0.750 13 E HN 0.500 nan 8.360 nan 0.000 0.477 14 F N -1.199 118.778 119.950 0.045 0.000 2.682 14 F HA 0.178 4.704 4.527 -0.000 0.000 0.308 14 F C 0.422 176.364 175.800 0.235 0.000 1.093 14 F CA -0.434 57.651 58.000 0.142 0.000 1.244 14 F CB 0.477 39.552 39.000 0.126 0.000 1.052 14 F HN -0.150 nan 8.300 nan 0.000 0.573 15 F N -1.561 118.483 119.950 0.157 0.000 2.693 15 F HA 0.831 5.358 4.527 -0.001 0.000 0.309 15 F C -0.408 175.425 175.800 0.055 0.000 1.129 15 F CA -1.843 56.208 58.000 0.084 0.000 0.948 15 F CB 0.650 39.670 39.000 0.032 0.000 1.315 15 F HN -0.153 nan 8.300 nan 0.000 0.447 16 G N 0.931 109.782 108.800 0.085 0.000 2.410 16 G HA2 0.396 4.356 3.960 -0.001 0.000 0.330 16 G HA3 0.396 4.356 3.960 -0.001 0.000 0.330 16 G C -0.004 174.915 174.900 0.033 0.000 1.142 16 G CA -0.658 44.448 45.100 0.011 0.000 0.902 16 G HN 0.770 nan 8.290 nan 0.000 0.491 17 E N 0.355 120.605 120.200 0.084 0.000 2.160 17 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 17 E C 2.057 178.744 176.600 0.145 0.000 0.991 17 E CA 1.379 57.876 56.400 0.162 0.000 0.810 17 E CB -0.159 29.637 29.700 0.160 0.000 0.742 17 E HN 0.808 nan 8.360 nan 0.000 0.466 18 H N 0.494 119.642 119.070 0.130 0.000 2.489 18 H HA 0.006 4.562 4.556 -0.000 0.000 0.293 18 H C 1.297 176.694 175.328 0.116 0.000 1.066 18 H CA 1.064 57.176 56.048 0.106 0.000 1.305 18 H CB -0.192 29.618 29.762 0.080 0.000 1.386 18 H HN 0.250 nan 8.280 nan 0.000 0.551 19 E N 0.855 120.776 120.200 -0.465 0.000 2.150 19 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 19 E C 2.498 179.055 176.600 -0.073 0.000 0.985 19 E CA 0.778 57.036 56.400 -0.237 0.000 0.814 19 E CB 0.123 29.712 29.700 -0.186 0.000 0.752 19 E HN 0.432 nan 8.360 nan 0.000 0.466 20 L N 0.957 122.180 121.223 0.000 0.000 2.072 20 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 20 L C 2.614 179.507 176.870 0.038 0.000 1.079 20 L CA 1.044 55.888 54.840 0.007 0.000 0.752 20 L CB -0.318 41.780 42.059 0.065 0.000 0.906 20 L HN 0.021 nan 8.230 nan 0.000 0.436 21 K N 0.403 120.846 120.400 0.073 0.000 2.074 21 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 21 K C 2.019 178.657 176.600 0.063 0.000 1.048 21 K CA 1.623 57.959 56.287 0.081 0.000 0.926 21 K CB -0.027 32.539 32.500 0.109 0.000 0.713 21 K HN 0.329 nan 8.250 nan 0.000 0.444 22 Q N -0.491 119.344 119.800 0.058 0.000 2.488 22 Q HA -0.065 4.274 4.340 -0.001 0.000 0.211 22 Q C 1.168 177.182 176.000 0.023 0.000 0.967 22 Q CA 0.611 56.444 55.803 0.049 0.000 0.926 22 Q CB 0.404 29.182 28.738 0.067 0.000 0.992 22 Q HN 0.327 nan 8.270 nan 0.000 0.506 23 Q N -0.687 119.119 119.800 0.009 0.000 2.247 23 Q HA 0.052 4.392 4.340 -0.001 0.000 0.211 23 Q C 1.202 177.205 176.000 0.005 0.000 0.861 23 Q CA 0.139 55.938 55.803 -0.005 0.000 0.949 23 Q CB 0.647 29.364 28.738 -0.034 0.000 1.115 23 Q HN 0.483 nan 8.270 nan 0.000 0.507 24 Q N 0.654 120.468 119.800 0.024 0.000 2.096 24 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 24 Q C 1.702 177.716 176.000 0.023 0.000 0.982 24 Q CA 1.025 56.849 55.803 0.035 0.000 0.850 24 Q CB 0.190 28.957 28.738 0.049 0.000 0.901 24 Q HN 0.308 nan 8.270 nan 0.000 0.422 25 E N 0.445 120.657 120.200 0.019 0.000 2.077 25 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 25 E C 1.984 178.584 176.600 0.001 0.000 0.989 25 E CA 0.751 57.159 56.400 0.013 0.000 0.800 25 E CB -0.101 29.607 29.700 0.014 0.000 0.746 25 E HN 0.246 nan 8.360 nan 0.000 0.452 26 I N 0.713 121.279 120.570 -0.007 0.000 2.315 26 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 26 I C 2.211 178.302 176.117 -0.044 0.000 1.117 26 I CA 0.817 62.103 61.300 -0.023 0.000 1.404 26 I CB -0.366 37.620 38.000 -0.023 0.000 1.071 26 I HN -0.153 nan 8.210 nan 0.000 0.419 27 V N 0.860 120.746 119.914 -0.048 0.000 2.332 27 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 27 V C 2.560 178.617 176.094 -0.063 0.000 1.055 27 V CA 1.971 64.211 62.300 -0.101 0.000 1.038 27 V CB -0.817 30.971 31.823 -0.060 0.000 0.651 27 V HN 0.396 nan 8.190 nan 0.000 0.450 28 K N -0.154 120.246 120.400 -0.001 0.000 2.057 28 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 28 K C 2.521 179.153 176.600 0.053 0.000 1.049 28 K CA 1.703 58.012 56.287 0.036 0.000 0.931 28 K CB -0.394 32.122 32.500 0.026 0.000 0.714 28 K HN 0.437 nan 8.250 nan 0.000 0.440 29 S N 1.160 116.865 115.700 0.009 0.000 2.356 29 S HA -0.108 4.361 4.470 -0.001 0.000 0.223 29 S C 1.957 176.533 174.600 -0.040 0.000 1.032 29 S CA 1.010 59.203 58.200 -0.011 0.000 1.005 29 S CB -0.171 63.011 63.200 -0.031 0.000 0.867 29 S HN 0.204 nan 8.310 nan 0.000 0.449 30 I N 1.099 121.626 120.570 -0.072 0.000 2.394 30 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 30 I C 2.581 178.655 176.117 -0.072 0.000 1.136 30 I CA 1.332 62.550 61.300 -0.136 0.000 1.425 30 I CB -0.606 37.317 38.000 -0.129 0.000 1.079 30 I HN 0.497 nan 8.210 nan 0.000 0.425 31 H N 2.169 121.183 119.070 -0.093 0.000 2.319 31 H HA -0.250 4.306 4.556 -0.001 0.000 0.297 31 H C 2.226 177.644 175.328 0.151 0.000 1.097 31 H CA 2.059 58.162 56.048 0.093 0.000 1.285 31 H CB 0.096 29.974 29.762 0.192 0.000 1.368 31 H HN 0.256 nan 8.280 nan 0.000 0.495 32 K N -0.262 120.231 120.400 0.154 0.000 2.057 32 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 32 K C 2.194 178.768 176.600 -0.044 0.000 1.049 32 K CA 1.631 57.960 56.287 0.069 0.000 0.931 32 K CB 0.022 32.563 32.500 0.068 0.000 0.714 32 K HN 0.228 nan 8.250 nan 0.000 0.440 33 T N 1.751 116.234 114.554 -0.118 0.000 2.699 33 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 33 T C 1.828 176.404 174.700 -0.207 0.000 1.036 33 T CA 1.709 63.672 62.100 -0.229 0.000 1.147 33 T CB -0.176 68.423 68.868 -0.449 0.000 0.862 33 T HN 0.205 nan 8.240 nan 0.000 0.446 34 I N -0.043 120.419 120.570 -0.181 0.000 2.202 34 I HA -0.173 3.996 4.170 -0.001 0.000 0.242 34 I C 2.524 178.438 176.117 -0.338 0.000 1.091 34 I CA 1.321 62.514 61.300 -0.178 0.000 1.368 34 I CB -0.322 37.576 38.000 -0.170 0.000 1.058 34 I HN 0.338 nan 8.210 nan 0.000 0.410 35 H N 0.324 119.273 119.070 -0.202 0.000 2.512 35 H HA 0.061 4.617 4.556 -0.001 0.000 0.279 35 H C 1.427 176.668 175.328 -0.144 0.000 0.999 35 H CA 0.853 56.781 56.048 -0.200 0.000 1.283 35 H CB 0.309 29.927 29.762 -0.241 0.000 1.421 35 H HN 0.479 nan 8.280 nan 0.000 0.554 36 E N -0.188 119.992 120.200 -0.034 0.000 2.472 36 E HA 0.128 4.478 4.350 -0.001 0.000 0.196 36 E C 0.840 177.393 176.600 -0.077 0.000 1.033 36 E CA 0.216 56.589 56.400 -0.045 0.000 0.886 36 E CB 0.802 30.484 29.700 -0.030 0.000 0.944 36 E HN 0.417 nan 8.360 nan 0.000 0.492 37 G N 2.545 111.282 108.800 -0.106 0.000 2.272 37 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.280 37 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.280 37 G C 0.751 175.608 174.900 -0.072 0.000 1.067 37 G CA 0.798 45.836 45.100 -0.104 0.000 0.902 37 G HN 0.371 nan 8.290 nan 0.000 0.500 38 T N -2.906 111.602 114.554 -0.076 0.000 3.054 38 T HA 0.566 4.916 4.350 -0.001 0.000 0.255 38 T C 1.271 175.937 174.700 -0.058 0.000 1.035 38 T CA 0.977 63.039 62.100 -0.064 0.000 0.941 38 T CB 1.288 70.114 68.868 -0.070 0.000 1.026 38 T HN 1.321 nan 8.240 nan 0.000 0.533 39 G N 0.774 109.545 108.800 -0.049 0.000 2.887 39 G HA2 0.669 4.629 3.960 -0.001 0.000 0.277 39 G HA3 0.669 4.629 3.960 -0.001 0.000 0.277 39 G C -0.307 174.708 174.900 0.192 0.000 1.346 39 G CA -0.721 44.383 45.100 0.006 0.000 1.058 39 G HN 0.513 nan 8.290 nan 0.000 0.535 40 A N -1.575 121.423 122.820 0.297 0.000 2.498 40 A HA 0.504 4.824 4.320 -0.001 0.000 0.239 40 A C 1.556 179.365 177.584 0.375 0.000 1.068 40 A CA 1.273 53.471 52.037 0.268 0.000 0.766 40 A CB -0.437 18.682 19.000 0.199 0.000 1.003 40 A HN 2.591 nan 8.150 nan 0.000 0.497 41 G N 1.066 110.056 108.800 0.317 0.000 2.155 41 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 41 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 41 G C 1.053 176.131 174.900 0.297 0.000 0.983 41 G CA 1.274 46.655 45.100 0.468 0.000 0.676 41 G HN 2.060 nan 8.290 nan 0.000 0.528 42 S N -0.396 115.380 115.700 0.127 0.000 2.507 42 S HA -0.009 4.461 4.470 -0.001 0.000 0.235 42 S C 1.402 175.867 174.600 -0.226 0.000 0.988 42 S CA 1.328 59.493 58.200 -0.058 0.000 0.944 42 S CB 0.051 63.228 63.200 -0.038 0.000 0.762 42 S HN 0.333 nan 8.310 nan 0.000 0.526 43 D N 0.726 120.931 120.400 -0.324 0.000 2.371 43 D HA 0.085 4.724 4.640 -0.001 0.000 0.221 43 D C -0.356 175.394 176.300 -0.916 0.000 0.986 43 D CA 0.576 54.189 54.000 -0.646 0.000 0.899 43 D CB -0.166 40.111 40.800 -0.872 0.000 0.902 43 D HN 0.530 nan 8.370 nan 0.000 0.530 44 F N 0.039 119.865 119.950 -0.207 0.000 2.831 44 F HA 0.299 4.826 4.527 -0.001 0.000 0.355 44 F C 1.086 176.596 175.800 -0.483 0.000 1.341 44 F CA -0.266 57.594 58.000 -0.234 0.000 1.201 44 F CB 0.203 39.139 39.000 -0.108 0.000 1.058 44 F HN -0.212 nan 8.300 nan 0.000 0.514 45 L N -0.143 120.805 121.223 -0.460 0.000 2.818 45 L HA 0.293 4.632 4.340 -0.001 0.000 0.243 45 L C 2.112 178.544 176.870 -0.730 0.000 1.185 45 L CA 0.054 54.420 54.840 -0.789 0.000 0.988 45 L CB 0.147 41.796 42.059 -0.684 0.000 1.292 45 L HN 0.463 nan 8.230 nan 0.000 0.519 46 G N 0.739 109.334 108.800 -0.341 0.000 2.448 46 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 46 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 46 G C 1.276 176.112 174.900 -0.107 0.000 1.127 46 G CA 0.378 45.381 45.100 -0.162 0.000 0.766 46 G HN 0.694 nan 8.290 nan 0.000 0.552 47 W N 0.744 122.039 121.300 -0.007 0.000 2.525 47 W HA 0.053 4.713 4.660 -0.000 0.000 0.259 47 W C 1.353 177.970 176.519 0.164 0.000 1.253 47 W CA 0.622 58.028 57.345 0.102 0.000 1.262 47 W CB -1.020 28.519 29.460 0.132 0.000 1.122 47 W HN 0.070 nan 8.180 nan 0.000 0.607 48 V N 2.263 121.700 119.914 -0.795 0.000 2.295 48 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 48 V C 1.647 177.763 176.094 0.036 0.000 1.049 48 V CA 2.471 64.445 62.300 -0.543 0.000 1.024 48 V CB -0.741 30.566 31.823 -0.860 0.000 0.648 48 V HN -0.026 nan 8.190 nan 0.000 0.447 49 D N -0.872 119.501 120.400 -0.046 0.000 2.369 49 D HA 0.088 4.728 4.640 -0.001 0.000 0.211 49 D C 1.687 178.040 176.300 0.088 0.000 1.077 49 D CA -0.082 53.937 54.000 0.031 0.000 0.842 49 D CB 0.478 41.269 40.800 -0.015 0.000 0.947 49 D HN 0.244 nan 8.370 nan 0.000 0.509 50 L N 1.819 123.130 121.223 0.147 0.000 2.064 50 L HA -0.152 4.188 4.340 -0.001 0.000 0.216 50 L C -0.994 176.037 176.870 0.269 0.000 1.077 50 L CA 2.236 57.210 54.840 0.223 0.000 0.766 50 L CB -1.264 40.965 42.059 0.283 0.000 0.890 50 L HN -0.035 nan 8.230 nan 0.000 0.435 51 P HA -0.103 nan 4.420 nan 0.000 0.222 51 P C 1.565 179.005 177.300 0.234 0.000 1.147 51 P CA 1.766 64.959 63.100 0.155 0.000 0.790 51 P CB -0.063 31.618 31.700 -0.031 0.000 0.780 52 V N -3.523 116.478 119.914 0.146 0.000 3.379 52 V HA 0.126 4.246 4.120 -0.001 0.000 0.249 52 V C 1.263 177.335 176.094 -0.037 0.000 1.184 52 V CA 1.097 63.430 62.300 0.055 0.000 1.106 52 V CB -0.731 31.088 31.823 -0.007 0.000 0.826 52 V HN 0.049 nan 8.190 nan 0.000 0.465 53 D N 0.290 120.701 120.400 0.017 0.000 2.395 53 D HA 0.072 4.711 4.640 -0.001 0.000 0.213 53 D C 0.727 176.997 176.300 -0.048 0.000 1.110 53 D CA -0.534 53.432 54.000 -0.056 0.000 0.835 53 D CB -0.978 39.809 40.800 -0.023 0.000 0.965 53 D HN 0.706 nan 8.370 nan 0.000 0.505 54 Y N -0.018 120.303 120.300 0.034 0.000 2.652 54 Y HA 0.223 4.773 4.550 0.000 0.000 0.344 54 Y C 0.515 176.456 175.900 0.070 0.000 1.254 54 Y CA -1.105 57.039 58.100 0.074 0.000 1.480 54 Y CB 0.225 38.751 38.460 0.110 0.000 1.345 54 Y HN -0.237 nan 8.280 nan 0.000 0.617 55 D N 2.973 123.494 120.400 0.202 0.000 2.349 55 D HA -0.003 4.636 4.640 -0.001 0.000 0.266 55 D C 0.291 176.713 176.300 0.204 0.000 1.293 55 D CA 0.117 54.193 54.000 0.127 0.000 0.926 55 D CB 0.724 41.627 40.800 0.173 0.000 1.090 55 D HN 0.753 nan 8.370 nan 0.000 0.502 56 K N 2.875 123.276 120.400 0.001 0.000 2.217 56 K HA -0.132 4.188 4.320 -0.001 0.000 0.202 56 K C 1.618 178.347 176.600 0.215 0.000 1.051 56 K CA 0.542 56.883 56.287 0.090 0.000 0.952 56 K CB 0.309 32.750 32.500 -0.099 0.000 0.736 56 K HN 0.540 nan 8.250 nan 0.000 0.453 57 E N 1.665 121.955 120.200 0.151 0.000 2.047 57 E HA -0.231 4.119 4.350 -0.001 0.000 0.191 57 E C 2.010 178.739 176.600 0.215 0.000 0.987 57 E CA 1.107 57.599 56.400 0.154 0.000 0.799 57 E CB 0.138 29.898 29.700 0.100 0.000 0.752 57 E HN 0.264 nan 8.360 nan 0.000 0.449 58 E N -0.326 120.021 120.200 0.247 0.000 2.077 58 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 58 E C 1.919 178.725 176.600 0.344 0.000 0.989 58 E CA 1.061 57.646 56.400 0.308 0.000 0.800 58 E CB -0.270 29.622 29.700 0.321 0.000 0.746 58 E HN 0.339 nan 8.360 nan 0.000 0.452 59 F N 0.899 120.984 119.950 0.225 0.000 2.095 59 F HA -0.263 4.264 4.527 0.001 0.000 0.298 59 F C 2.724 178.602 175.800 0.129 0.000 1.104 59 F CA 1.854 59.959 58.000 0.175 0.000 1.232 59 F CB -0.426 38.744 39.000 0.285 0.000 0.987 59 F HN 0.022 nan 8.300 nan 0.000 0.475 60 S N 0.025 115.966 115.700 0.401 0.000 2.370 60 S HA -0.208 4.262 4.470 -0.001 0.000 0.226 60 S C 2.184 176.882 174.600 0.163 0.000 1.033 60 S CA 1.380 59.734 58.200 0.257 0.000 1.011 60 S CB -0.318 63.009 63.200 0.211 0.000 0.852 60 S HN 0.409 nan 8.310 nan 0.000 0.457 61 R N 0.148 120.770 120.500 0.202 0.000 2.120 61 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 61 R C 2.246 178.687 176.300 0.236 0.000 1.123 61 R CA 1.516 57.760 56.100 0.240 0.000 0.975 61 R CB -0.467 30.017 30.300 0.308 0.000 0.866 61 R HN 0.486 nan 8.270 nan 0.000 0.446 62 I N 0.161 120.783 120.570 0.086 0.000 2.179 62 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 62 I C 2.273 178.246 176.117 -0.239 0.000 1.088 62 I CA 1.172 62.311 61.300 -0.269 0.000 1.357 62 I CB -0.264 37.409 38.000 -0.546 0.000 1.051 62 I HN -0.043 nan 8.210 nan 0.000 0.409 63 V N 0.555 120.354 119.914 -0.192 0.000 2.295 63 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 63 V C 2.524 178.592 176.094 -0.043 0.000 1.049 63 V CA 1.712 63.936 62.300 -0.126 0.000 1.024 63 V CB -0.631 31.168 31.823 -0.039 0.000 0.648 63 V HN 0.387 nan 8.190 nan 0.000 0.447 64 E N 0.480 120.691 120.200 0.019 0.000 2.058 64 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 64 E C 2.374 179.001 176.600 0.045 0.000 0.997 64 E CA 1.615 58.046 56.400 0.050 0.000 0.801 64 E CB -0.698 29.054 29.700 0.087 0.000 0.746 64 E HN 0.569 nan 8.360 nan 0.000 0.450 65 A N 1.541 124.392 122.820 0.052 0.000 1.902 65 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 65 A C 2.442 179.939 177.584 -0.145 0.000 1.181 65 A CA 2.446 54.490 52.037 0.011 0.000 0.623 65 A CB -0.731 18.276 19.000 0.011 0.000 0.818 65 A HN 0.364 nan 8.150 nan 0.000 0.443 66 S N 0.050 115.643 115.700 -0.179 0.000 2.383 66 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 66 S C 1.832 176.396 174.600 -0.059 0.000 1.030 66 S CA 1.633 59.733 58.200 -0.166 0.000 1.002 66 S CB -0.378 62.715 63.200 -0.178 0.000 0.829 66 S HN 0.631 nan 8.310 nan 0.000 0.467 67 K N 0.904 121.293 120.400 -0.019 0.000 2.062 67 K HA 0.097 4.417 4.320 -0.001 0.000 0.205 67 K C 2.682 179.296 176.600 0.024 0.000 1.051 67 K CA 1.003 57.303 56.287 0.021 0.000 0.941 67 K CB -0.171 32.347 32.500 0.031 0.000 0.719 67 K HN 0.344 nan 8.250 nan 0.000 0.440 68 R N 0.718 121.237 120.500 0.033 0.000 2.081 68 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 68 R C 2.303 178.630 176.300 0.046 0.000 1.131 68 R CA 1.274 57.408 56.100 0.055 0.000 0.960 68 R CB -0.418 29.948 30.300 0.111 0.000 0.856 68 R HN 0.202 nan 8.270 nan 0.000 0.436 69 I N 0.969 121.552 120.570 0.021 0.000 2.226 69 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 69 I C 2.639 178.764 176.117 0.013 0.000 1.100 69 I CA 1.218 62.525 61.300 0.011 0.000 1.374 69 I CB -0.296 37.663 38.000 -0.069 0.000 1.057 69 I HN 0.139 nan 8.210 nan 0.000 0.413 70 K N 1.008 121.418 120.400 0.017 0.000 2.074 70 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 70 K C 1.991 178.590 176.600 -0.001 0.000 1.048 70 K CA 1.577 57.877 56.287 0.021 0.000 0.926 70 K CB 0.034 32.559 32.500 0.042 0.000 0.713 70 K HN 0.208 nan 8.250 nan 0.000 0.444 71 E N 0.720 120.922 120.200 0.003 0.000 2.150 71 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 71 E C 1.294 177.892 176.600 -0.002 0.000 0.985 71 E CA 1.286 57.685 56.400 -0.002 0.000 0.814 71 E CB -0.183 29.520 29.700 0.005 0.000 0.752 71 E HN 0.614 nan 8.360 nan 0.000 0.466 72 N N -0.791 117.908 118.700 -0.001 0.000 2.171 72 N HA 0.028 4.767 4.740 -0.001 0.000 0.212 72 N C -0.436 175.068 175.510 -0.010 0.000 1.184 72 N CA -0.160 52.880 53.050 -0.017 0.000 0.888 72 N CB 0.720 39.178 38.487 -0.049 0.000 1.038 72 N HN -0.236 nan 8.380 nan 0.000 0.517 73 S N -0.322 115.387 115.700 0.015 0.000 2.541 73 S HA 0.330 4.800 4.470 -0.001 0.000 0.280 73 S C -0.423 174.212 174.600 0.059 0.000 1.112 73 S CA -0.745 57.485 58.200 0.049 0.000 0.925 73 S CB 2.344 65.579 63.200 0.058 0.000 1.067 73 S HN 0.047 nan 8.310 nan 0.000 0.479 74 D N 0.665 121.117 120.400 0.086 0.000 2.305 74 D HA 0.121 4.761 4.640 -0.001 0.000 0.206 74 D C 0.147 176.494 176.300 0.078 0.000 0.974 74 D CA 0.955 54.994 54.000 0.065 0.000 0.871 74 D CB 0.489 41.320 40.800 0.051 0.000 0.947 74 D HN 0.205 nan 8.370 nan 0.000 0.516 75 V N 1.404 121.388 119.914 0.117 0.000 2.760 75 V HA 0.266 4.385 4.120 -0.001 0.000 0.309 75 V C -0.958 175.204 176.094 0.113 0.000 1.077 75 V CA -1.003 61.361 62.300 0.106 0.000 0.910 75 V CB 2.970 34.864 31.823 0.119 0.000 1.008 75 V HN -0.099 nan 8.190 nan 0.000 0.424 76 L N 5.529 126.765 121.223 0.021 0.000 2.280 76 L HA 0.657 4.997 4.340 -0.001 0.000 0.287 76 L C -0.456 176.355 176.870 -0.098 0.000 1.023 76 L CA 0.057 54.890 54.840 -0.012 0.000 0.819 76 L CB 1.572 43.578 42.059 -0.088 0.000 1.212 76 L HN 0.462 nan 8.230 nan 0.000 0.420 77 V N 6.351 126.238 119.914 -0.045 0.000 2.385 77 V HA 0.319 4.439 4.120 -0.001 0.000 0.269 77 V C -0.004 175.977 176.094 -0.189 0.000 1.043 77 V CA -0.567 61.617 62.300 -0.193 0.000 0.906 77 V CB 1.294 32.964 31.823 -0.256 0.000 0.995 77 V HN 0.525 nan 8.190 nan 0.000 0.467 78 V N 7.115 126.856 119.914 -0.289 0.000 2.383 78 V HA 0.429 4.548 4.120 -0.001 0.000 0.275 78 V C 0.069 176.120 176.094 -0.072 0.000 1.036 78 V CA -0.289 61.913 62.300 -0.163 0.000 0.889 78 V CB 1.411 33.106 31.823 -0.212 0.000 0.985 78 V HN 0.652 nan 8.190 nan 0.000 0.459 79 I N 4.891 125.440 120.570 -0.035 0.000 2.328 79 I HA 0.795 4.964 4.170 -0.001 0.000 0.287 79 I C 0.608 176.734 176.117 0.016 0.000 1.012 79 I CA 0.009 61.296 61.300 -0.022 0.000 1.195 79 I CB 1.394 39.404 38.000 0.017 0.000 1.350 79 I HN 0.789 nan 8.210 nan 0.000 0.464 80 G N 6.194 115.003 108.800 0.014 0.000 2.387 80 G HA2 0.565 4.525 3.960 -0.001 0.000 0.294 80 G HA3 0.565 4.525 3.960 -0.001 0.000 0.294 80 G C -2.040 172.863 174.900 0.005 0.000 1.509 80 G CA -0.465 44.663 45.100 0.047 0.000 0.806 80 G HN 0.493 nan 8.290 nan 0.000 0.546 81 I N -0.245 120.352 120.570 0.044 0.000 2.994 81 I HA 0.661 4.830 4.170 -0.001 0.000 0.306 81 I C 0.988 177.177 176.117 0.120 0.000 1.195 81 I CA 0.716 62.030 61.300 0.024 0.000 1.001 81 I CB 2.056 40.036 38.000 -0.034 0.000 1.244 81 I HN 2.035 nan 8.210 nan 0.000 0.437 82 G N 3.384 112.280 108.800 0.159 0.000 2.583 82 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.292 82 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.292 82 G C 0.857 175.818 174.900 0.101 0.000 1.203 82 G CA 0.401 45.561 45.100 0.100 0.000 0.987 82 G HN 1.346 nan 8.290 nan 0.000 0.554 83 G N -0.604 108.225 108.800 0.048 0.000 2.498 83 G HA2 0.151 4.110 3.960 -0.001 0.000 0.219 83 G HA3 0.151 4.110 3.960 -0.001 0.000 0.219 83 G C 1.727 176.692 174.900 0.109 0.000 1.119 83 G CA 1.873 47.007 45.100 0.058 0.000 0.766 83 G HN 1.212 nan 8.290 nan 0.000 0.552 84 S N -1.174 114.600 115.700 0.123 0.000 2.631 84 S HA 0.190 4.660 4.470 -0.001 0.000 0.217 84 S C 0.964 175.690 174.600 0.211 0.000 0.958 84 S CA 0.051 58.335 58.200 0.140 0.000 0.920 84 S CB -0.002 63.265 63.200 0.112 0.000 0.776 84 S HN 0.641 nan 8.310 nan 0.000 0.517 85 Y N 0.325 120.650 120.300 0.042 0.000 2.912 85 Y HA 0.396 4.945 4.550 -0.002 0.000 0.250 85 Y C 1.187 177.038 175.900 -0.082 0.000 1.073 85 Y CA -0.060 58.038 58.100 -0.004 0.000 1.275 85 Y CB -0.436 37.998 38.460 -0.043 0.000 1.470 85 Y HN 0.055 nan 8.280 nan 0.000 0.447 86 L N 0.370 121.406 121.223 -0.311 0.000 2.109 86 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 86 L C 2.457 179.258 176.870 -0.114 0.000 1.086 86 L CA 1.515 56.093 54.840 -0.437 0.000 0.760 86 L CB -0.866 41.116 42.059 -0.128 0.000 0.910 86 L HN 0.506 nan 8.230 nan 0.000 0.437 87 G N -0.484 108.378 108.800 0.104 0.000 2.402 87 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 87 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 87 G C 1.770 176.645 174.900 -0.041 0.000 1.162 87 G CA 0.763 45.900 45.100 0.063 0.000 0.777 87 G HN 0.450 nan 8.290 nan 0.000 0.539 88 A N 0.729 123.530 122.820 -0.031 0.000 1.877 88 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 88 A C 2.326 179.856 177.584 -0.089 0.000 1.186 88 A CA 1.928 53.953 52.037 -0.020 0.000 0.620 88 A CB -0.479 18.600 19.000 0.132 0.000 0.822 88 A HN 0.356 nan 8.150 nan 0.000 0.443 89 R N -0.527 119.772 120.500 -0.335 0.000 2.092 89 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 89 R C 2.311 178.444 176.300 -0.278 0.000 1.119 89 R CA 1.346 57.115 56.100 -0.552 0.000 0.970 89 R CB -0.403 29.069 30.300 -1.380 0.000 0.864 89 R HN 0.453 nan 8.270 nan 0.000 0.440 90 A N 0.787 123.524 122.820 -0.138 0.000 1.865 90 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 90 A C 2.370 179.941 177.584 -0.021 0.000 1.191 90 A CA 1.879 53.965 52.037 0.081 0.000 0.623 90 A CB -0.983 18.142 19.000 0.208 0.000 0.826 90 A HN 0.532 nan 8.150 nan 0.000 0.444 91 A N -0.243 122.428 122.820 -0.247 0.000 1.877 91 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 91 A C 2.152 179.459 177.584 -0.461 0.000 1.186 91 A CA 1.618 53.179 52.037 -0.794 0.000 0.620 91 A CB -0.655 17.784 19.000 -0.934 0.000 0.822 91 A HN 0.501 nan 8.150 nan 0.000 0.443 92 I N -0.218 120.200 120.570 -0.255 0.000 2.226 92 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 92 I C 1.375 177.425 176.117 -0.112 0.000 1.100 92 I CA 0.718 61.924 61.300 -0.157 0.000 1.374 92 I CB -0.336 37.641 38.000 -0.039 0.000 1.057 92 I HN 0.407 nan 8.210 nan 0.000 0.413 96 T N -3.645 110.868 114.554 -0.068 0.000 2.887 96 T HA 0.530 4.880 4.350 -0.001 0.000 0.292 96 T C -0.067 174.644 174.700 0.018 0.000 1.087 96 T CA -0.487 61.598 62.100 -0.024 0.000 1.009 96 T CB 2.358 71.207 68.868 -0.031 0.000 1.203 96 T HN -0.040 nan 8.240 nan 0.000 0.518 97 S N 0.119 115.859 115.700 0.067 0.000 2.573 97 S HA 0.172 4.642 4.470 -0.001 0.000 0.277 97 S C 1.372 176.009 174.600 0.060 0.000 1.346 97 S CA -0.299 57.970 58.200 0.115 0.000 1.034 97 S CB -0.075 63.225 63.200 0.167 0.000 0.879 97 S HN 0.702 nan 8.310 nan 0.000 0.528 98 S N 2.535 118.269 115.700 0.058 0.000 2.481 98 S HA 0.189 4.658 4.470 -0.001 0.000 0.231 98 S C -0.312 174.005 174.600 -0.473 0.000 0.996 98 S CA 0.566 58.669 58.200 -0.161 0.000 0.942 98 S CB -0.262 62.842 63.200 -0.161 0.000 0.768 98 S HN 0.608 nan 8.310 nan 0.000 0.520 99 F N 0.600 120.584 119.950 0.056 0.000 2.551 99 F HA 0.471 4.994 4.527 -0.006 0.000 0.316 99 F C 0.180 176.010 175.800 0.051 0.000 1.089 99 F CA -1.289 56.739 58.000 0.048 0.000 0.915 99 F CB 1.213 40.234 39.000 0.035 0.000 1.186 99 F HN -0.278 nan 8.300 nan 0.000 0.456 100 R N 2.165 122.789 120.500 0.207 0.000 2.351 100 R HA 0.223 4.562 4.340 -0.001 0.000 0.321 100 R C 0.031 176.419 176.300 0.145 0.000 1.182 100 R CA 0.268 56.457 56.100 0.148 0.000 1.011 100 R CB -0.197 30.176 30.300 0.122 0.000 1.048 100 R HN 0.576 nan 8.270 nan 0.000 0.490 101 N N 0.436 119.215 118.700 0.133 0.000 2.250 101 N HA 0.006 4.746 4.740 -0.001 0.000 0.190 101 N C -0.646 174.908 175.510 0.073 0.000 1.116 101 N CA 0.231 53.340 53.050 0.098 0.000 0.881 101 N CB 1.023 39.567 38.487 0.094 0.000 1.006 101 N HN 0.392 nan 8.380 nan 0.000 0.491 102 S N 0.560 116.309 115.700 0.082 0.000 2.547 102 S HA 0.325 4.795 4.470 -0.001 0.000 0.281 102 S C -0.334 174.299 174.600 0.056 0.000 1.118 102 S CA -0.716 57.522 58.200 0.062 0.000 0.947 102 S CB 0.704 63.949 63.200 0.076 0.000 1.053 102 S HN 0.264 nan 8.310 nan 0.000 0.482 103 N N 2.616 121.329 118.700 0.022 0.000 2.251 103 N HA 0.113 4.852 4.740 -0.001 0.000 0.217 103 N C 0.825 176.306 175.510 -0.048 0.000 1.124 103 N CA -0.202 52.853 53.050 0.009 0.000 0.843 103 N CB 0.177 38.668 38.487 0.007 0.000 1.024 103 N HN 0.772 nan 8.380 nan 0.000 0.501 104 E N -0.272 119.869 120.200 -0.097 0.000 2.085 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 104 E C -0.526 175.754 176.600 -0.534 0.000 0.994 104 E CA 1.096 57.303 56.400 -0.322 0.000 0.801 104 E CB 0.094 29.558 29.700 -0.394 0.000 0.743 104 E HN 0.469 nan 8.360 nan 0.000 0.453 105 Y N -0.404 119.896 120.300 0.001 0.000 2.509 105 Y HA 0.377 4.928 4.550 0.002 0.000 0.341 105 Y C -2.134 173.762 175.900 -0.008 0.000 1.038 105 Y CA -3.182 54.911 58.100 -0.011 0.000 1.089 105 Y CB 1.059 39.506 38.460 -0.023 0.000 1.241 105 Y HN -0.058 nan 8.280 nan 0.000 0.468 106 P HA -0.035 nan 4.420 nan 0.000 0.266 106 P C -0.518 176.824 177.300 0.069 0.000 1.195 106 P CA -0.161 62.985 63.100 0.077 0.000 0.768 106 P CB 0.532 32.263 31.700 0.051 0.000 0.838 107 E N 2.623 122.861 120.200 0.062 0.000 2.384 107 E HA 0.102 4.452 4.350 -0.001 0.000 0.266 107 E C -0.497 176.096 176.600 -0.013 0.000 1.012 107 E CA -0.368 56.063 56.400 0.051 0.000 0.901 107 E CB 0.277 30.037 29.700 0.099 0.000 0.967 107 E HN 0.214 nan 8.360 nan 0.000 0.435 108 I N 6.014 126.542 120.570 -0.071 0.000 2.336 108 I HA 0.186 4.356 4.170 -0.001 0.000 0.292 108 I C 0.281 176.196 176.117 -0.336 0.000 0.991 108 I CA -0.618 60.543 61.300 -0.233 0.000 1.227 108 I CB 0.484 38.325 38.000 -0.264 0.000 1.366 108 I HN 0.345 nan 8.210 nan 0.000 0.466 109 V N 3.719 123.361 119.914 -0.453 0.000 2.960 109 V HA 0.719 4.839 4.120 -0.001 0.000 0.315 109 V C -1.088 174.617 176.094 -0.649 0.000 1.087 109 V CA -0.780 61.298 62.300 -0.370 0.000 0.982 109 V CB 2.328 34.067 31.823 -0.140 0.000 1.039 109 V HN 0.403 nan 8.190 nan 0.000 0.437 110 F N 1.741 121.709 119.950 0.031 0.000 2.540 110 F HA 0.903 5.430 4.527 0.001 0.000 0.317 110 F C 0.028 175.822 175.800 -0.011 0.000 1.104 110 F CA -0.683 57.320 58.000 0.005 0.000 0.913 110 F CB 2.166 41.220 39.000 0.091 0.000 1.170 110 F HN 0.630 nan 8.300 nan 0.000 0.450 111 V N 0.794 120.709 119.914 0.003 0.000 3.226 111 V HA 0.719 4.839 4.120 -0.001 0.000 0.304 111 V C 0.189 176.158 176.094 -0.208 0.000 1.336 111 V CA -0.136 62.113 62.300 -0.084 0.000 1.066 111 V CB 1.890 33.701 31.823 -0.019 0.000 1.087 111 V HN 1.070 nan 8.190 nan 0.000 0.451 112 G N 2.783 111.430 108.800 -0.254 0.000 2.155 112 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 112 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 112 G C 0.268 174.982 174.900 -0.311 0.000 0.983 112 G CA 0.728 45.713 45.100 -0.191 0.000 0.676 112 G HN 1.487 nan 8.290 nan 0.000 0.528 113 N N 0.047 118.387 118.700 -0.600 0.000 2.238 113 N HA 0.299 5.039 4.740 -0.001 0.000 0.222 113 N C 0.362 175.590 175.510 -0.470 0.000 1.133 113 N CA 0.873 53.569 53.050 -0.589 0.000 0.854 113 N CB 0.021 37.893 38.487 -1.024 0.000 1.041 113 N HN 0.909 nan 8.380 nan 0.000 0.510 114 H N -2.962 115.997 119.070 -0.185 0.000 2.865 114 H HA 0.402 4.958 4.556 -0.002 0.000 0.265 114 H C -1.263 174.021 175.328 -0.072 0.000 1.477 114 H CA -0.952 55.011 56.048 -0.142 0.000 1.157 114 H CB 0.268 29.908 29.762 -0.203 0.000 1.858 114 H HN -0.119 nan 8.280 nan 0.000 0.594 115 L N 0.745 122.097 121.223 0.215 0.000 3.168 115 L HA 0.370 4.710 4.340 -0.001 0.000 0.277 115 L C 0.100 177.075 176.870 0.175 0.000 1.308 115 L CA -0.255 54.684 54.840 0.165 0.000 0.976 115 L CB 0.956 43.065 42.059 0.085 0.000 1.383 115 L HN 0.610 nan 8.230 nan 0.000 0.572 116 S N -0.487 115.380 115.700 0.279 0.000 2.416 116 S HA 0.114 4.584 4.470 -0.001 0.000 0.287 116 S C 1.457 176.160 174.600 0.171 0.000 1.139 116 S CA -0.134 58.108 58.200 0.070 0.000 1.058 116 S CB 0.864 63.924 63.200 -0.233 0.000 0.967 116 S HN 0.511 nan 8.310 nan 0.000 0.495 117 S N 3.975 119.743 115.700 0.114 0.000 2.402 117 S HA -0.109 4.361 4.470 -0.001 0.000 0.229 117 S C 1.719 176.387 174.600 0.113 0.000 1.021 117 S CA 1.433 59.700 58.200 0.112 0.000 0.974 117 S CB -0.877 62.365 63.200 0.069 0.000 0.800 117 S HN 0.716 nan 8.310 nan 0.000 0.484 118 T N 1.002 115.612 114.554 0.094 0.000 2.737 118 T HA -0.056 4.294 4.350 -0.001 0.000 0.265 118 T C 1.430 176.202 174.700 0.120 0.000 1.038 118 T CA 1.488 63.636 62.100 0.080 0.000 1.144 118 T CB -0.641 68.258 68.868 0.052 0.000 0.866 118 T HN 0.587 nan 8.240 nan 0.000 0.434 119 Y N 1.876 122.183 120.300 0.011 0.000 2.165 119 Y HA -0.220 4.332 4.550 0.004 0.000 0.286 119 Y C 2.581 178.552 175.900 0.117 0.000 1.155 119 Y CA 1.651 59.773 58.100 0.037 0.000 1.164 119 Y CB -0.557 37.884 38.460 -0.032 0.000 0.978 119 Y HN 0.128 nan 8.280 nan 0.000 0.513 120 T N 0.145 114.955 114.554 0.427 0.000 2.708 120 T HA -0.208 4.142 4.350 -0.001 0.000 0.266 120 T C 1.742 176.545 174.700 0.172 0.000 1.037 120 T CA 1.750 64.064 62.100 0.357 0.000 1.146 120 T CB -0.292 68.765 68.868 0.316 0.000 0.865 120 T HN 0.110 nan 8.240 nan 0.000 0.435 121 K N 1.485 121.946 120.400 0.101 0.000 2.057 121 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 121 K C 2.119 178.727 176.600 0.014 0.000 1.049 121 K CA 1.529 57.838 56.287 0.036 0.000 0.931 121 K CB -0.250 32.267 32.500 0.027 0.000 0.714 121 K HN 0.413 nan 8.250 nan 0.000 0.440 122 E N -0.246 119.946 120.200 -0.013 0.000 2.153 122 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 122 E C 1.807 178.367 176.600 -0.067 0.000 0.988 122 E CA 1.032 57.397 56.400 -0.058 0.000 0.811 122 E CB -0.153 29.479 29.700 -0.114 0.000 0.746 122 E HN 0.204 nan 8.360 nan 0.000 0.466 123 L N 0.526 121.691 121.223 -0.097 0.000 2.056 123 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 123 L C 2.136 179.065 176.870 0.098 0.000 1.078 123 L CA 1.306 56.132 54.840 -0.023 0.000 0.749 123 L CB -0.300 41.759 42.059 -0.000 0.000 0.901 123 L HN -0.071 nan 8.230 nan 0.000 0.433 124 V N 0.148 120.116 119.914 0.090 0.000 2.332 124 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 124 V C 2.304 178.405 176.094 0.012 0.000 1.055 124 V CA 2.016 64.328 62.300 0.020 0.000 1.038 124 V CB -0.884 30.895 31.823 -0.073 0.000 0.651 124 V HN 0.447 nan 8.190 nan 0.000 0.450 125 D N -1.093 119.322 120.400 0.025 0.000 2.123 125 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 125 D C 1.936 178.273 176.300 0.061 0.000 0.992 125 D CA 1.377 55.395 54.000 0.030 0.000 0.833 125 D CB -0.363 40.455 40.800 0.030 0.000 0.954 125 D HN 0.565 nan 8.370 nan 0.000 0.455 126 Y N 0.951 121.217 120.300 -0.056 0.000 2.274 126 Y HA -0.080 4.475 4.550 0.009 0.000 0.290 126 Y C 1.857 177.727 175.900 -0.049 0.000 1.145 126 Y CA 1.074 59.141 58.100 -0.055 0.000 1.203 126 Y CB -0.183 38.230 38.460 -0.079 0.000 0.984 126 Y HN -0.046 nan 8.280 nan 0.000 0.533 127 L N -0.617 120.585 121.223 -0.035 0.000 2.591 127 L HA 0.088 4.427 4.340 -0.001 0.000 0.228 127 L C 2.427 179.266 176.870 -0.052 0.000 1.133 127 L CA 0.446 55.214 54.840 -0.120 0.000 0.880 127 L CB -0.601 41.298 42.059 -0.267 0.000 1.033 127 L HN 0.220 nan 8.230 nan 0.000 0.450 128 A N 1.003 123.793 122.820 -0.050 0.000 1.940 128 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 128 A C 1.567 179.138 177.584 -0.022 0.000 1.176 128 A CA 2.000 54.023 52.037 -0.023 0.000 0.631 128 A CB -0.278 18.707 19.000 -0.025 0.000 0.814 128 A HN 0.574 nan 8.150 nan 0.000 0.446 129 D N -1.405 118.962 120.400 -0.055 0.000 2.538 129 D HA 0.215 4.854 4.640 -0.001 0.000 0.231 129 D C -0.178 176.101 176.300 -0.036 0.000 1.229 129 D CA -0.103 53.870 54.000 -0.044 0.000 0.828 129 D CB -0.098 40.665 40.800 -0.060 0.000 1.035 129 D HN 0.302 nan 8.370 nan 0.000 0.495 130 K N 0.445 120.845 120.400 0.001 0.000 2.427 130 K HA 0.293 4.613 4.320 -0.001 0.000 0.252 130 K C -0.977 175.760 176.600 0.229 0.000 0.931 130 K CA -0.804 55.513 56.287 0.051 0.000 0.793 130 K CB 2.196 34.667 32.500 -0.048 0.000 1.211 130 K HN -0.090 nan 8.250 nan 0.000 0.426 131 D N 2.612 123.145 120.400 0.221 0.000 2.341 131 D HA 0.321 4.961 4.640 -0.001 0.000 0.245 131 D C -0.396 176.128 176.300 0.373 0.000 1.106 131 D CA 0.386 54.579 54.000 0.323 0.000 0.905 131 D CB 0.673 41.598 40.800 0.209 0.000 1.202 131 D HN 0.327 nan 8.370 nan 0.000 0.426 132 F N -1.655 118.419 119.950 0.207 0.000 2.686 132 F HA 0.618 5.142 4.527 -0.005 0.000 0.311 132 F C -0.903 174.952 175.800 0.092 0.000 1.128 132 F CA -0.880 57.197 58.000 0.127 0.000 0.946 132 F CB 1.142 40.222 39.000 0.134 0.000 1.336 132 F HN 0.055 nan 8.300 nan 0.000 0.457 133 S N 0.500 116.308 115.700 0.179 0.000 2.677 133 S HA 0.861 5.330 4.470 -0.001 0.000 0.304 133 S C -1.348 173.421 174.600 0.281 0.000 1.108 133 S CA -0.788 57.488 58.200 0.128 0.000 0.944 133 S CB 2.211 65.531 63.200 0.200 0.000 1.127 133 S HN 0.590 nan 8.310 nan 0.000 0.511 134 V N 2.497 122.563 119.914 0.254 0.000 2.588 134 V HA 0.507 4.627 4.120 -0.001 0.000 0.304 134 V C -0.857 175.367 176.094 0.217 0.000 1.042 134 V CA -0.793 61.643 62.300 0.226 0.000 0.877 134 V CB 1.824 33.814 31.823 0.279 0.000 0.996 134 V HN 0.816 nan 8.190 nan 0.000 0.425 135 N N 3.468 122.237 118.700 0.115 0.000 2.518 135 N HA 0.367 5.107 4.740 -0.001 0.000 0.254 135 N C -1.056 174.467 175.510 0.021 0.000 0.979 135 N CA -0.188 52.924 53.050 0.104 0.000 0.930 135 N CB 1.784 40.283 38.487 0.021 0.000 1.152 135 N HN 0.477 nan 8.380 nan 0.000 0.505 136 V N 5.549 125.434 119.914 -0.049 0.000 2.432 136 V HA 0.544 4.664 4.120 -0.001 0.000 0.275 136 V C -0.423 175.617 176.094 -0.090 0.000 1.043 136 V CA -0.416 61.791 62.300 -0.157 0.000 0.925 136 V CB 0.368 31.846 31.823 -0.574 0.000 0.985 136 V HN 0.568 nan 8.190 nan 0.000 0.466 137 I N 6.472 127.021 120.570 -0.033 0.000 2.439 137 I HA 0.577 4.747 4.170 -0.001 0.000 0.283 137 I C -0.486 175.646 176.117 0.025 0.000 1.023 137 I CA -0.160 61.152 61.300 0.021 0.000 1.100 137 I CB 1.774 39.809 38.000 0.058 0.000 1.238 137 I HN 0.651 nan 8.210 nan 0.000 0.445 138 S N 4.993 120.710 115.700 0.029 0.000 2.582 138 S HA 0.169 4.638 4.470 -0.001 0.000 0.296 138 S C 0.255 174.884 174.600 0.047 0.000 1.118 138 S CA -0.741 57.481 58.200 0.038 0.000 0.947 138 S CB 1.423 64.637 63.200 0.023 0.000 1.131 138 S HN 0.778 nan 8.310 nan 0.000 0.453 139 K N 2.348 122.785 120.400 0.062 0.000 2.032 139 K HA -0.058 4.262 4.320 -0.001 0.000 0.209 139 K C 1.474 178.110 176.600 0.060 0.000 1.048 139 K CA 2.375 58.703 56.287 0.068 0.000 0.927 139 K CB -0.170 32.377 32.500 0.078 0.000 0.712 139 K HN 0.603 nan 8.250 nan 0.000 0.441 140 S N -1.509 114.225 115.700 0.057 0.000 2.470 140 S HA 0.161 4.630 4.470 -0.001 0.000 0.222 140 S C 1.313 175.943 174.600 0.051 0.000 1.024 140 S CA 0.371 58.603 58.200 0.054 0.000 0.931 140 S CB 0.787 64.020 63.200 0.055 0.000 0.791 140 S HN 0.605 nan 8.310 nan 0.000 0.513 141 G N 1.533 110.363 108.800 0.050 0.000 2.179 141 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 141 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 141 G C 0.792 175.736 174.900 0.074 0.000 0.977 141 G CA 1.049 46.183 45.100 0.055 0.000 0.641 141 G HN 0.794 nan 8.290 nan 0.000 0.533 142 T N -2.482 112.112 114.554 0.066 0.000 3.040 142 T HA 0.375 4.724 4.350 -0.001 0.000 0.266 142 T C 0.912 175.665 174.700 0.089 0.000 1.005 142 T CA 0.986 63.124 62.100 0.065 0.000 0.906 142 T CB 0.435 69.324 68.868 0.035 0.000 1.082 142 T HN 0.395 nan 8.240 nan 0.000 0.531 143 T N 3.430 118.039 114.554 0.091 0.000 2.871 143 T HA 0.108 4.457 4.350 -0.001 0.000 0.296 143 T C 1.362 176.131 174.700 0.115 0.000 0.998 143 T CA 0.381 62.545 62.100 0.105 0.000 1.162 143 T CB 1.023 69.939 68.868 0.080 0.000 0.947 143 T HN 0.273 nan 8.240 nan 0.000 0.536 144 T N 3.746 118.387 114.554 0.145 0.000 2.674 144 T HA -0.132 4.218 4.350 -0.001 0.000 0.265 144 T C 1.923 176.687 174.700 0.107 0.000 1.039 144 T CA 1.440 63.629 62.100 0.148 0.000 1.150 144 T CB -0.179 68.798 68.868 0.181 0.000 0.864 144 T HN 0.644 nan 8.240 nan 0.000 0.427 145 E N 1.071 121.318 120.200 0.079 0.000 2.051 145 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 145 E C -0.504 176.123 176.600 0.045 0.000 0.991 145 E CA 1.289 57.714 56.400 0.042 0.000 0.799 145 E CB -1.108 28.584 29.700 -0.012 0.000 0.748 145 E HN 0.446 nan 8.360 nan 0.000 0.449 146 P HA -0.053 nan 4.420 nan 0.000 0.222 146 P C 0.900 178.292 177.300 0.154 0.000 1.153 146 P CA 1.550 64.693 63.100 0.073 0.000 0.798 146 P CB 0.113 31.840 31.700 0.046 0.000 0.796 147 A N 0.063 122.971 122.820 0.147 0.000 1.898 147 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 147 A C 2.419 180.123 177.584 0.200 0.000 1.181 147 A CA 1.572 53.726 52.037 0.196 0.000 0.620 147 A CB -1.650 17.440 19.000 0.150 0.000 0.819 147 A HN 0.021 nan 8.150 nan 0.000 0.442 148 V N -0.074 119.929 119.914 0.149 0.000 2.287 148 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 148 V C 3.050 179.240 176.094 0.160 0.000 1.053 148 V CA 2.085 64.462 62.300 0.129 0.000 1.027 148 V CB -1.170 30.715 31.823 0.103 0.000 0.646 148 V HN 0.614 nan 8.190 nan 0.000 0.447 149 A N -0.825 122.115 122.820 0.201 0.000 1.930 149 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 149 A C 2.089 179.929 177.584 0.426 0.000 1.175 149 A CA 1.729 53.950 52.037 0.307 0.000 0.627 149 A CB -0.649 18.514 19.000 0.272 0.000 0.815 149 A HN 0.520 nan 8.150 nan 0.000 0.443 150 F N 0.885 120.959 119.950 0.208 0.000 2.186 150 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 150 F C 2.248 178.160 175.800 0.188 0.000 1.090 150 F CA 1.344 59.471 58.000 0.211 0.000 1.307 150 F CB -0.305 38.781 39.000 0.143 0.000 1.019 150 F HN 0.127 nan 8.300 nan 0.000 0.489 151 R N -0.271 120.239 120.500 0.016 0.000 2.091 151 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 151 R C 2.144 178.362 176.300 -0.136 0.000 1.136 151 R CA 1.738 57.766 56.100 -0.119 0.000 0.959 151 R CB -0.911 29.384 30.300 -0.009 0.000 0.856 151 R HN 0.346 nan 8.270 nan 0.000 0.437 152 L N -0.061 121.123 121.223 -0.065 0.000 2.027 152 L HA -0.091 4.249 4.340 -0.001 0.000 0.206 152 L C 1.780 178.492 176.870 -0.264 0.000 1.074 152 L CA 1.738 56.473 54.840 -0.176 0.000 0.745 152 L CB -0.416 41.509 42.059 -0.223 0.000 0.898 152 L HN -0.002 nan 8.230 nan 0.000 0.433 153 F N 0.026 119.967 119.950 -0.015 0.000 2.259 153 F HA -0.086 4.439 4.527 -0.004 0.000 0.298 153 F C 2.512 178.318 175.800 0.009 0.000 1.088 153 F CA 1.498 59.539 58.000 0.068 0.000 1.358 153 F CB -0.474 38.629 39.000 0.172 0.000 1.040 153 F HN 0.096 nan 8.300 nan 0.000 0.505 154 K N 0.656 120.974 120.400 -0.136 0.000 2.057 154 K HA -0.280 4.040 4.320 -0.001 0.000 0.207 154 K C 2.211 178.765 176.600 -0.076 0.000 1.049 154 K CA 1.754 57.896 56.287 -0.241 0.000 0.931 154 K CB -0.294 31.790 32.500 -0.693 0.000 0.714 154 K HN 0.326 nan 8.250 nan 0.000 0.440 155 Q N 0.424 120.163 119.800 -0.101 0.000 2.124 155 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 155 Q C 2.132 178.123 176.000 -0.014 0.000 0.977 155 Q CA 1.261 57.030 55.803 -0.057 0.000 0.850 155 Q CB -0.062 28.628 28.738 -0.081 0.000 0.901 155 Q HN 0.347 nan 8.270 nan 0.000 0.429 156 L N 0.062 121.288 121.223 0.006 0.000 2.027 156 L HA -0.106 4.234 4.340 -0.001 0.000 0.206 156 L C 2.180 179.143 176.870 0.154 0.000 1.074 156 L CA 1.354 56.238 54.840 0.073 0.000 0.745 156 L CB -0.596 41.515 42.059 0.087 0.000 0.898 156 L HN 0.091 nan 8.230 nan 0.000 0.433 157 V N -0.127 119.916 119.914 0.215 0.000 2.343 157 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 157 V C 2.512 178.683 176.094 0.129 0.000 1.051 157 V CA 2.027 64.422 62.300 0.158 0.000 1.036 157 V CB -0.655 31.241 31.823 0.122 0.000 0.654 157 V HN 0.507 nan 8.190 nan 0.000 0.451 158 E N -0.319 119.932 120.200 0.084 0.000 2.110 158 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 158 E C 2.242 178.858 176.600 0.026 0.000 0.988 158 E CA 1.334 57.772 56.400 0.064 0.000 0.804 158 E CB -0.071 29.656 29.700 0.045 0.000 0.745 158 E HN 0.560 nan 8.360 nan 0.000 0.458 159 E N 1.054 121.254 120.200 -0.000 0.000 2.072 159 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 159 E C 1.975 178.523 176.600 -0.088 0.000 0.985 159 E CA 1.087 57.467 56.400 -0.033 0.000 0.801 159 E CB 0.041 29.721 29.700 -0.033 0.000 0.750 159 E HN 0.034 nan 8.360 nan 0.000 0.452 160 R N -1.608 118.792 120.500 -0.166 0.000 2.073 160 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 160 R C 1.173 177.178 176.300 -0.492 0.000 1.120 160 R CA 1.386 57.239 56.100 -0.412 0.000 0.967 160 R CB -0.053 29.814 30.300 -0.722 0.000 0.862 160 R HN 0.252 nan 8.270 nan 0.000 0.436 161 Y N -1.103 119.171 120.300 -0.044 0.000 2.430 161 Y HA 0.384 4.932 4.550 -0.004 0.000 0.248 161 Y C 0.735 176.617 175.900 -0.030 0.000 1.108 161 Y CA 0.331 58.402 58.100 -0.049 0.000 1.264 161 Y CB 1.103 39.512 38.460 -0.085 0.000 1.172 161 Y HN 0.292 nan 8.280 nan 0.000 0.520 162 G N 0.901 109.758 108.800 0.094 0.000 2.787 162 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.685 162 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.685 162 G C 0.574 175.519 174.900 0.075 0.000 1.437 162 G CA -0.282 44.856 45.100 0.065 0.000 0.872 162 G HN 0.038 nan 8.290 nan 0.000 0.566 163 K N 0.377 120.808 120.400 0.051 0.000 2.057 163 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 163 K C 2.308 178.936 176.600 0.047 0.000 1.049 163 K CA 1.895 58.214 56.287 0.053 0.000 0.931 163 K CB -0.251 32.269 32.500 0.033 0.000 0.714 163 K HN 0.767 nan 8.250 nan 0.000 0.440 164 E N 1.173 121.392 120.200 0.032 0.000 2.051 164 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 164 E C 1.908 178.514 176.600 0.011 0.000 0.991 164 E CA 1.460 57.871 56.400 0.018 0.000 0.799 164 E CB 0.062 29.769 29.700 0.012 0.000 0.748 164 E HN 0.159 nan 8.360 nan 0.000 0.449 165 E N 0.298 120.508 120.200 0.017 0.000 2.152 165 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 165 E C 1.689 178.251 176.600 -0.062 0.000 0.983 165 E CA 1.191 57.577 56.400 -0.024 0.000 0.818 165 E CB -0.274 29.430 29.700 0.007 0.000 0.758 165 E HN 0.354 nan 8.360 nan 0.000 0.467 166 A N 0.674 123.504 122.820 0.016 0.000 1.978 166 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 166 A C 2.198 179.791 177.584 0.015 0.000 1.170 166 A CA 1.742 53.788 52.037 0.015 0.000 0.636 166 A CB -0.706 18.354 19.000 0.100 0.000 0.810 166 A HN 0.441 nan 8.150 nan 0.000 0.448 167 Q N -0.196 119.647 119.800 0.073 0.000 2.226 167 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 167 Q C 1.483 177.465 176.000 -0.031 0.000 0.975 167 Q CA 1.669 57.556 55.803 0.139 0.000 0.866 167 Q CB -0.071 28.708 28.738 0.069 0.000 0.915 167 Q HN 0.707 nan 8.270 nan 0.000 0.440 168 K N -0.671 119.657 120.400 -0.121 0.000 2.400 168 K HA 0.050 4.370 4.320 -0.001 0.000 0.194 168 K C 1.499 177.898 176.600 -0.334 0.000 1.033 168 K CA 0.223 56.388 56.287 -0.204 0.000 1.021 168 K CB 0.356 32.784 32.500 -0.120 0.000 0.808 168 K HN 0.081 nan 8.250 nan 0.000 0.505 169 R N 0.247 120.554 120.500 -0.322 0.000 2.365 169 R HA 0.276 4.616 4.340 -0.001 0.000 0.223 169 R C 0.101 176.241 176.300 -0.267 0.000 0.899 169 R CA 0.053 55.991 56.100 -0.270 0.000 1.059 169 R CB 0.584 30.673 30.300 -0.350 0.000 1.086 169 R HN 0.038 nan 8.270 nan 0.000 0.522 170 I N 1.004 121.272 120.570 -0.504 0.000 2.378 170 I HA 0.302 4.471 4.170 -0.001 0.000 0.291 170 I C -0.954 174.738 176.117 -0.709 0.000 0.992 170 I CA -0.681 60.307 61.300 -0.520 0.000 1.154 170 I CB 1.459 38.964 38.000 -0.825 0.000 1.315 170 I HN -0.194 nan 8.210 nan 0.000 0.448 171 F N 4.696 124.570 119.950 -0.126 0.000 2.493 171 F HA 0.658 5.184 4.527 -0.002 0.000 0.329 171 F C 0.288 176.092 175.800 0.007 0.000 1.126 171 F CA -0.683 57.333 58.000 0.027 0.000 0.937 171 F CB 1.885 40.984 39.000 0.165 0.000 1.146 171 F HN 0.395 nan 8.300 nan 0.000 0.442 172 A N 2.149 125.073 122.820 0.174 0.000 2.271 172 A HA 0.715 5.035 4.320 -0.001 0.000 0.317 172 A C -0.497 177.196 177.584 0.182 0.000 1.245 172 A CA -0.515 51.578 52.037 0.093 0.000 0.857 172 A CB 0.507 19.551 19.000 0.073 0.000 1.175 172 A HN 0.654 nan 8.150 nan 0.000 0.512 173 T N 2.307 116.959 114.554 0.163 0.000 2.756 173 T HA 0.654 5.004 4.350 -0.001 0.000 0.290 173 T C -0.047 174.724 174.700 0.118 0.000 0.985 173 T CA -0.083 62.137 62.100 0.201 0.000 0.955 173 T CB 0.999 69.979 68.868 0.186 0.000 0.930 173 T HN 0.868 nan 8.240 nan 0.000 0.451 174 T N 1.494 116.118 114.554 0.116 0.000 2.653 174 T HA 0.240 4.589 4.350 -0.001 0.000 0.306 174 T C -1.558 173.194 174.700 0.087 0.000 1.426 174 T CA -0.720 61.430 62.100 0.083 0.000 1.008 174 T CB 1.411 70.313 68.868 0.056 0.000 1.692 174 T HN 0.578 nan 8.240 nan 0.000 0.483 175 D N 0.884 121.329 120.400 0.075 0.000 2.419 175 D HA 0.045 4.685 4.640 -0.001 0.000 0.236 175 D C 1.205 177.544 176.300 0.065 0.000 1.165 175 D CA 0.247 54.291 54.000 0.073 0.000 0.882 175 D CB 0.989 41.828 40.800 0.064 0.000 1.201 175 D HN 0.647 nan 8.370 nan 0.000 0.443 176 K N 1.539 121.977 120.400 0.064 0.000 2.288 176 K HA -0.122 4.198 4.320 -0.001 0.000 0.201 176 K C 1.289 177.911 176.600 0.037 0.000 1.048 176 K CA 1.294 57.612 56.287 0.052 0.000 0.956 176 K CB 0.091 32.623 32.500 0.053 0.000 0.746 176 K HN 0.586 nan 8.250 nan 0.000 0.461 177 E N 0.922 121.144 120.200 0.036 0.000 2.583 177 E HA 0.063 4.413 4.350 -0.001 0.000 0.204 177 E C -0.041 176.575 176.600 0.026 0.000 0.860 177 E CA -0.565 55.850 56.400 0.026 0.000 1.473 177 E CB 0.145 29.858 29.700 0.023 0.000 1.469 177 E HN 0.221 nan 8.360 nan 0.000 0.788 178 K N 0.806 121.226 120.400 0.032 0.000 2.352 178 K HA 0.742 5.062 4.320 -0.001 0.000 0.240 178 K C 0.102 176.724 176.600 0.036 0.000 1.017 178 K CA -0.515 55.790 56.287 0.031 0.000 0.851 178 K CB 2.295 34.813 32.500 0.031 0.000 1.261 178 K HN 0.207 nan 8.250 nan 0.000 0.451 179 G N -0.678 108.142 108.800 0.034 0.000 2.555 179 G HA2 0.089 4.048 3.960 -0.001 0.000 0.686 179 G HA3 0.089 4.048 3.960 -0.001 0.000 0.686 179 G C 0.350 175.274 174.900 0.040 0.000 1.275 179 G CA -0.263 44.860 45.100 0.038 0.000 0.871 179 G HN 0.774 nan 8.290 nan 0.000 0.603 180 A N -0.539 122.309 122.820 0.046 0.000 1.898 180 A HA 0.244 4.563 4.320 -0.001 0.000 0.216 180 A C 2.518 180.145 177.584 0.070 0.000 1.181 180 A CA 2.712 54.782 52.037 0.056 0.000 0.620 180 A CB -0.300 18.738 19.000 0.062 0.000 0.819 180 A HN 1.778 nan 8.150 nan 0.000 0.442 181 L N -0.382 120.880 121.223 0.065 0.000 2.072 181 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 181 L C 2.194 179.101 176.870 0.061 0.000 1.079 181 L CA 2.513 57.390 54.840 0.062 0.000 0.752 181 L CB -0.566 41.502 42.059 0.015 0.000 0.906 181 L HN 0.308 nan 8.230 nan 0.000 0.436 182 K N -0.391 120.038 120.400 0.048 0.000 2.057 182 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 182 K C 2.215 178.832 176.600 0.029 0.000 1.049 182 K CA 1.807 58.118 56.287 0.040 0.000 0.931 182 K CB -0.401 32.120 32.500 0.036 0.000 0.714 182 K HN 0.402 nan 8.250 nan 0.000 0.440 183 Q N 0.456 120.274 119.800 0.030 0.000 2.050 183 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 183 Q C 2.113 178.119 176.000 0.010 0.000 0.980 183 Q CA 1.927 57.740 55.803 0.017 0.000 0.840 183 Q CB -0.484 28.267 28.738 0.021 0.000 0.898 183 Q HN 0.442 nan 8.270 nan 0.000 0.424 184 L N -0.250 120.999 121.223 0.043 0.000 2.012 184 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 184 L C 2.152 178.999 176.870 -0.039 0.000 1.073 184 L CA 1.860 56.730 54.840 0.049 0.000 0.748 184 L CB -0.638 41.522 42.059 0.169 0.000 0.891 184 L HN 0.340 nan 8.230 nan 0.000 0.431 185 A N -1.154 121.680 122.820 0.023 0.000 1.908 185 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 185 A C 2.258 179.751 177.584 -0.150 0.000 1.181 185 A CA 2.446 54.466 52.037 -0.029 0.000 0.627 185 A CB -1.204 17.876 19.000 0.133 0.000 0.818 185 A HN 0.527 nan 8.150 nan 0.000 0.445 186 T N 0.721 115.228 114.554 -0.078 0.000 2.708 186 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 186 T C 1.854 176.486 174.700 -0.114 0.000 1.037 186 T CA 1.568 63.621 62.100 -0.079 0.000 1.146 186 T CB -0.463 68.380 68.868 -0.041 0.000 0.865 186 T HN 0.531 nan 8.240 nan 0.000 0.435 187 N N 1.182 119.814 118.700 -0.113 0.000 2.104 187 N HA -0.090 4.650 4.740 -0.001 0.000 0.190 187 N C 1.785 177.183 175.510 -0.186 0.000 1.024 187 N CA 1.028 54.008 53.050 -0.117 0.000 0.853 187 N CB -0.223 38.214 38.487 -0.084 0.000 1.008 187 N HN 0.442 nan 8.380 nan 0.000 0.424 188 E N -0.755 119.237 120.200 -0.346 0.000 2.447 188 E HA 0.131 4.480 4.350 -0.001 0.000 0.195 188 E C 0.901 177.231 176.600 -0.450 0.000 1.028 188 E CA 0.428 56.531 56.400 -0.495 0.000 0.876 188 E CB 0.046 29.138 29.700 -1.014 0.000 0.885 188 E HN 0.388 nan 8.360 nan 0.000 0.500 189 G N 1.555 110.144 108.800 -0.350 0.000 2.147 189 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.244 189 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.244 189 G C -0.216 174.623 174.900 -0.102 0.000 1.005 189 G CA 0.012 45.001 45.100 -0.185 0.000 0.713 189 G HN 0.101 nan 8.290 nan 0.000 0.515 190 Y N 0.356 120.612 120.300 -0.073 0.000 2.457 190 Y HA 0.408 4.959 4.550 0.001 0.000 0.341 190 Y C 1.092 176.899 175.900 -0.154 0.000 1.240 190 Y CA -1.060 56.961 58.100 -0.131 0.000 1.437 190 Y CB 0.449 38.853 38.460 -0.094 0.000 1.328 190 Y HN 0.410 nan 8.280 nan 0.000 0.588 191 E N 1.058 121.229 120.200 -0.048 0.000 2.384 191 E HA 0.208 4.558 4.350 -0.001 0.000 0.266 191 E C -0.494 176.014 176.600 -0.153 0.000 1.012 191 E CA -0.099 56.228 56.400 -0.122 0.000 0.901 191 E CB 0.499 30.157 29.700 -0.070 0.000 0.967 191 E HN 0.713 nan 8.360 nan 0.000 0.435 192 T N 0.800 115.161 114.554 -0.321 0.000 2.916 192 T HA 0.650 5.000 4.350 -0.001 0.000 0.292 192 T C -0.684 173.621 174.700 -0.659 0.000 1.055 192 T CA -0.796 61.133 62.100 -0.285 0.000 1.009 192 T CB 0.716 69.535 68.868 -0.081 0.000 1.118 192 T HN 0.288 nan 8.240 nan 0.000 0.497 193 F N -0.302 119.708 119.950 0.100 0.000 2.620 193 F HA 0.705 5.232 4.527 -0.001 0.000 0.320 193 F C -0.280 175.567 175.800 0.078 0.000 1.069 193 F CA -1.487 56.565 58.000 0.086 0.000 0.953 193 F CB 1.754 40.799 39.000 0.074 0.000 1.322 193 F HN 0.500 nan 8.300 nan 0.000 0.479 194 I N 1.909 122.643 120.570 0.273 0.000 2.377 194 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 194 I C -0.948 175.272 176.117 0.173 0.000 0.987 194 I CA -0.999 60.409 61.300 0.180 0.000 1.185 194 I CB 1.756 39.845 38.000 0.147 0.000 1.341 194 I HN 0.160 nan 8.210 nan 0.000 0.455 195 V N 8.279 128.280 119.914 0.145 0.000 2.372 195 V HA 0.208 4.327 4.120 -0.001 0.000 0.261 195 V C -2.136 174.040 176.094 0.136 0.000 1.055 195 V CA -1.688 60.696 62.300 0.140 0.000 0.930 195 V CB 0.305 32.203 31.823 0.125 0.000 1.031 195 V HN 0.556 nan 8.190 nan 0.000 0.479 196 P HA 0.116 nan 4.420 nan 0.000 0.268 196 P C 0.384 177.764 177.300 0.133 0.000 1.205 196 P CA -0.092 63.086 63.100 0.130 0.000 0.771 196 P CB 0.721 32.504 31.700 0.138 0.000 0.858 197 D N 1.239 121.699 120.400 0.101 0.000 2.221 197 D HA -0.150 4.490 4.640 -0.001 0.000 0.204 197 D C 0.811 177.187 176.300 0.128 0.000 0.982 197 D CA 1.481 55.545 54.000 0.106 0.000 0.857 197 D CB -0.289 40.538 40.800 0.046 0.000 0.934 197 D HN 0.533 nan 8.370 nan 0.000 0.475 198 D N -0.411 120.036 120.400 0.078 0.000 2.388 198 D HA 0.023 4.662 4.640 -0.001 0.000 0.221 198 D C -0.227 176.180 176.300 0.179 0.000 1.133 198 D CA -0.212 53.806 54.000 0.030 0.000 0.831 198 D CB 0.038 40.776 40.800 -0.104 0.000 0.962 198 D HN -0.115 nan 8.370 nan 0.000 0.502 199 V N 0.716 120.787 119.914 0.262 0.000 2.409 199 V HA 0.658 4.778 4.120 -0.001 0.000 0.290 199 V C 0.930 177.199 176.094 0.291 0.000 1.017 199 V CA -0.933 61.550 62.300 0.305 0.000 0.841 199 V CB 1.415 33.406 31.823 0.280 0.000 1.003 199 V HN 0.255 nan 8.190 nan 0.000 0.426 200 G N 2.803 111.771 108.800 0.280 0.000 2.569 200 G HA2 0.429 4.388 3.960 -0.001 0.000 0.249 200 G HA3 0.429 4.388 3.960 -0.001 0.000 0.249 200 G C 1.129 176.127 174.900 0.163 0.000 1.216 200 G CA 0.229 45.415 45.100 0.143 0.000 0.845 200 G HN 0.924 nan 8.290 nan 0.000 0.568 201 G N 0.754 109.599 108.800 0.076 0.000 2.491 201 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 201 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 201 G C 1.728 176.650 174.900 0.036 0.000 1.180 201 G CA 1.086 46.224 45.100 0.064 0.000 0.774 201 G HN 0.784 nan 8.290 nan 0.000 0.562 202 R N -0.874 119.584 120.500 -0.070 0.000 2.285 202 R HA 0.055 4.395 4.340 -0.001 0.000 0.213 202 R C 1.081 177.138 176.300 -0.405 0.000 1.068 202 R CA 0.928 56.849 56.100 -0.297 0.000 1.004 202 R CB -0.409 29.579 30.300 -0.521 0.000 0.873 202 R HN 0.467 nan 8.270 nan 0.000 0.467 203 Y N 0.984 121.215 120.300 -0.114 0.000 2.555 203 Y HA 0.175 4.725 4.550 -0.000 0.000 0.259 203 Y C 1.510 177.479 175.900 0.116 0.000 1.179 203 Y CA -0.037 58.002 58.100 -0.103 0.000 1.230 203 Y CB 1.038 39.307 38.460 -0.318 0.000 1.146 203 Y HN 0.207 nan 8.280 nan 0.000 0.526 204 S N -2.157 113.691 115.700 0.246 0.000 2.557 204 S HA -0.007 4.462 4.470 -0.001 0.000 0.223 204 S C 1.672 176.401 174.600 0.216 0.000 0.969 204 S CA 0.265 58.607 58.200 0.238 0.000 0.927 204 S CB -0.179 63.135 63.200 0.190 0.000 0.806 204 S HN 0.241 nan 8.310 nan 0.000 0.489 205 V N 1.656 121.717 119.914 0.245 0.000 2.490 205 V HA 0.058 4.178 4.120 -0.001 0.000 0.250 205 V C 1.682 177.870 176.094 0.157 0.000 1.061 205 V CA 1.682 64.096 62.300 0.190 0.000 1.064 205 V CB -0.448 31.478 31.823 0.172 0.000 0.670 205 V HN 0.701 nan 8.190 nan 0.000 0.461 206 L N 0.611 121.950 121.223 0.192 0.000 2.591 206 L HA 0.127 4.467 4.340 -0.001 0.000 0.228 206 L C 1.353 178.309 176.870 0.143 0.000 1.133 206 L CA 0.483 55.420 54.840 0.162 0.000 0.880 206 L CB -0.726 41.451 42.059 0.197 0.000 1.033 206 L HN 0.516 nan 8.230 nan 0.000 0.450 207 T N -3.580 111.067 114.554 0.155 0.000 2.814 207 T HA 0.391 4.741 4.350 -0.001 0.000 0.284 207 T C 1.482 176.222 174.700 0.067 0.000 0.998 207 T CA 0.011 62.196 62.100 0.143 0.000 0.935 207 T CB 1.545 70.514 68.868 0.168 0.000 1.167 207 T HN 0.033 nan 8.240 nan 0.000 0.545 208 A N -0.024 122.829 122.820 0.056 0.000 2.024 208 A HA 0.026 4.346 4.320 -0.001 0.000 0.220 208 A C 2.424 179.964 177.584 -0.072 0.000 1.164 208 A CA 1.551 53.547 52.037 -0.068 0.000 0.643 208 A CB -1.449 17.547 19.000 -0.007 0.000 0.806 208 A HN 0.713 nan 8.150 nan 0.000 0.451 209 V N -0.314 119.618 119.914 0.029 0.000 2.233 209 V HA -0.308 3.812 4.120 -0.001 0.000 0.252 209 V C 2.709 178.814 176.094 0.017 0.000 1.063 209 V CA 2.420 64.747 62.300 0.045 0.000 1.032 209 V CB -1.261 30.619 31.823 0.094 0.000 0.645 209 V HN 0.623 nan 8.190 nan 0.000 0.446 210 G N -1.415 107.398 108.800 0.021 0.000 2.459 210 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.213 210 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.213 210 G C 1.515 176.366 174.900 -0.081 0.000 1.155 210 G CA 0.327 45.426 45.100 -0.001 0.000 0.811 210 G HN 0.452 nan 8.290 nan 0.000 0.534 211 L N -0.068 121.083 121.223 -0.120 0.000 2.083 211 L HA -0.006 4.333 4.340 -0.001 0.000 0.209 211 L C 2.639 179.322 176.870 -0.311 0.000 1.083 211 L CA 0.465 55.173 54.840 -0.220 0.000 0.752 211 L CB -0.399 41.489 42.059 -0.286 0.000 0.899 211 L HN 0.221 nan 8.230 nan 0.000 0.433 212 L N 0.721 121.728 121.223 -0.360 0.000 2.027 212 L HA -0.041 4.298 4.340 -0.001 0.000 0.206 212 L C -0.483 176.199 176.870 -0.314 0.000 1.074 212 L CA 1.997 56.574 54.840 -0.439 0.000 0.745 212 L CB -1.486 40.213 42.059 -0.600 0.000 0.898 212 L HN 0.041 nan 8.230 nan 0.000 0.433 213 P HA -0.096 nan 4.420 nan 0.000 0.217 213 P C 2.107 179.306 177.300 -0.167 0.000 1.150 213 P CA 1.572 64.569 63.100 -0.172 0.000 0.832 213 P CB 0.001 31.655 31.700 -0.078 0.000 0.787 214 I N -0.461 120.007 120.570 -0.169 0.000 2.179 214 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 214 I C 2.331 178.315 176.117 -0.222 0.000 1.088 214 I CA 1.550 62.736 61.300 -0.191 0.000 1.357 214 I CB -0.798 37.084 38.000 -0.196 0.000 1.051 214 I HN -0.089 nan 8.210 nan 0.000 0.409 215 A N 0.223 122.898 122.820 -0.242 0.000 1.933 215 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 215 A C 2.351 179.799 177.584 -0.226 0.000 1.175 215 A CA 2.369 54.258 52.037 -0.246 0.000 0.628 215 A CB -1.073 17.756 19.000 -0.285 0.000 0.814 215 A HN 0.398 nan 8.150 nan 0.000 0.444 216 T N 0.331 114.757 114.554 -0.213 0.000 2.833 216 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 216 T C 1.945 176.577 174.700 -0.114 0.000 1.054 216 T CA 1.260 63.268 62.100 -0.154 0.000 1.135 216 T CB -0.323 68.439 68.868 -0.177 0.000 0.869 216 T HN 0.576 nan 8.240 nan 0.000 0.466 217 A N 0.393 123.110 122.820 -0.171 0.000 2.239 217 A HA 0.458 4.778 4.320 -0.001 0.000 0.209 217 A C 1.967 179.275 177.584 -0.460 0.000 1.171 217 A CA 0.979 52.908 52.037 -0.180 0.000 0.768 217 A CB -0.839 18.070 19.000 -0.153 0.000 0.790 217 A HN 0.744 nan 8.150 nan 0.000 0.478 218 G N -1.432 106.968 108.800 -0.666 0.000 2.159 218 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.227 218 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.227 218 G C 0.089 174.605 174.900 -0.639 0.000 0.986 218 G CA 0.106 44.434 45.100 -1.286 0.000 0.651 218 G HN 0.433 nan 8.290 nan 0.000 0.523 219 I N 0.925 121.259 120.570 -0.393 0.000 2.472 219 I HA 0.241 4.410 4.170 -0.001 0.000 0.290 219 I C 0.441 176.445 176.117 -0.189 0.000 1.016 219 I CA -0.900 60.243 61.300 -0.261 0.000 1.348 219 I CB 1.140 38.993 38.000 -0.245 0.000 1.417 219 I HN 0.077 nan 8.210 nan 0.000 0.521 220 N N 6.473 125.099 118.700 -0.123 0.000 2.482 220 N HA 0.124 4.863 4.740 -0.001 0.000 0.242 220 N C 0.746 176.247 175.510 -0.016 0.000 1.100 220 N CA -0.180 52.835 53.050 -0.057 0.000 0.946 220 N CB 0.508 38.978 38.487 -0.028 0.000 1.227 220 N HN 0.605 nan 8.380 nan 0.000 0.508 221 I N 0.237 120.801 120.570 -0.010 0.000 2.546 221 I HA -0.032 4.137 4.170 -0.001 0.000 0.255 221 I C 1.771 178.049 176.117 0.268 0.000 1.163 221 I CA 0.774 62.106 61.300 0.054 0.000 1.457 221 I CB -0.065 37.870 38.000 -0.108 0.000 1.092 221 I HN 0.416 nan 8.210 nan 0.000 0.434 222 E N 2.341 122.720 120.200 0.298 0.000 2.077 222 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 222 E C 1.583 178.221 176.600 0.064 0.000 0.989 222 E CA 0.953 57.472 56.400 0.199 0.000 0.800 222 E CB 0.004 29.795 29.700 0.151 0.000 0.746 222 E HN 0.659 nan 8.360 nan 0.000 0.452 227 G N 1.190 109.981 108.800 -0.014 0.000 2.422 227 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.218 227 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.218 227 G C 1.625 176.522 174.900 -0.006 0.000 1.146 227 G CA 1.164 46.261 45.100 -0.006 0.000 0.769 227 G HN 0.447 nan 8.290 nan 0.000 0.547 228 A N 1.065 123.871 122.820 -0.022 0.000 1.930 228 A HA 0.362 4.681 4.320 -0.001 0.000 0.217 228 A C 2.769 180.179 177.584 -0.291 0.000 1.175 228 A CA 2.000 53.983 52.037 -0.090 0.000 0.627 228 A CB -0.642 18.381 19.000 0.037 0.000 0.815 228 A HN 0.715 nan 8.150 nan 0.000 0.443 229 A N -0.215 122.501 122.820 -0.174 0.000 1.969 229 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 229 A C 2.109 179.590 177.584 -0.172 0.000 1.169 229 A CA 1.832 53.759 52.037 -0.184 0.000 0.635 229 A CB -0.392 18.565 19.000 -0.072 0.000 0.810 229 A HN 0.544 nan 8.150 nan 0.000 0.445 230 K N -0.182 120.158 120.400 -0.101 0.000 2.057 230 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 230 K C 2.146 178.713 176.600 -0.054 0.000 1.050 230 K CA 1.128 57.409 56.287 -0.010 0.000 0.935 230 K CB -0.315 32.234 32.500 0.082 0.000 0.715 230 K HN 0.350 nan 8.250 nan 0.000 0.439 231 A N 1.747 124.338 122.820 -0.382 0.000 1.902 231 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 231 A C 2.149 179.541 177.584 -0.320 0.000 1.181 231 A CA 1.643 53.234 52.037 -0.742 0.000 0.623 231 A CB -0.617 17.740 19.000 -1.073 0.000 0.818 231 A HN 0.432 nan 8.150 nan 0.000 0.443 232 R N -0.255 119.921 120.500 -0.541 0.000 2.091 232 R HA -0.232 4.108 4.340 -0.001 0.000 0.238 232 R C 2.115 178.362 176.300 -0.088 0.000 1.136 232 R CA 2.072 57.931 56.100 -0.401 0.000 0.959 232 R CB -0.245 29.712 30.300 -0.571 0.000 0.856 232 R HN 0.564 nan 8.270 nan 0.000 0.437 233 E N 0.727 120.876 120.200 -0.085 0.000 2.047 233 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 233 E C 1.506 178.127 176.600 0.035 0.000 0.987 233 E CA 1.790 58.183 56.400 -0.011 0.000 0.799 233 E CB 0.005 29.701 29.700 -0.006 0.000 0.752 233 E HN 0.462 nan 8.360 nan 0.000 0.449 234 E N -0.421 119.818 120.200 0.064 0.000 2.338 234 E HA -0.060 4.289 4.350 -0.001 0.000 0.197 234 E C 0.784 177.451 176.600 0.111 0.000 1.007 234 E CA 0.567 57.041 56.400 0.122 0.000 0.849 234 E CB 0.074 29.922 29.700 0.247 0.000 0.774 234 E HN 0.337 nan 8.360 nan 0.000 0.506 235 L N 0.671 121.950 121.223 0.094 0.000 3.062 235 L HA 0.143 4.483 4.340 -0.001 0.000 0.255 235 L C 1.422 178.336 176.870 0.074 0.000 1.274 235 L CA -0.168 54.714 54.840 0.071 0.000 1.047 235 L CB 0.410 42.546 42.059 0.129 0.000 1.402 235 L HN 0.033 nan 8.230 nan 0.000 0.550 236 S N -2.818 112.932 115.700 0.083 0.000 2.558 236 S HA 0.021 4.491 4.470 -0.001 0.000 0.217 236 S C 0.987 175.644 174.600 0.096 0.000 0.975 236 S CA -0.303 57.971 58.200 0.123 0.000 0.912 236 S CB 0.178 63.411 63.200 0.055 0.000 0.776 236 S HN 0.287 nan 8.310 nan 0.000 0.526 237 S N 2.528 118.231 115.700 0.005 0.000 2.548 237 S HA 0.185 4.655 4.470 -0.001 0.000 0.277 237 S C 0.775 175.283 174.600 -0.152 0.000 1.315 237 S CA -0.286 57.875 58.200 -0.066 0.000 1.050 237 S CB 0.613 63.804 63.200 -0.015 0.000 0.918 237 S HN 0.531 nan 8.310 nan 0.000 0.497 238 D N 3.418 123.605 120.400 -0.354 0.000 2.340 238 D HA 0.012 4.652 4.640 -0.001 0.000 0.220 238 D C -0.161 176.152 176.300 0.022 0.000 1.039 238 D CA 0.273 54.074 54.000 -0.333 0.000 0.866 238 D CB -0.044 40.428 40.800 -0.546 0.000 0.913 238 D HN 0.382 nan 8.370 nan 0.000 0.523 239 K N 0.727 121.152 120.400 0.042 0.000 2.316 239 K HA 0.117 4.437 4.320 -0.001 0.000 0.289 239 K C 0.846 177.542 176.600 0.160 0.000 1.070 239 K CA -0.585 55.754 56.287 0.086 0.000 0.928 239 K CB 1.983 34.518 32.500 0.059 0.000 1.039 239 K HN -0.068 nan 8.250 nan 0.000 0.480 240 L N 4.451 125.782 121.223 0.179 0.000 2.021 240 L HA -0.253 4.087 4.340 -0.001 0.000 0.215 240 L C 2.157 179.143 176.870 0.192 0.000 1.074 240 L CA 1.969 56.938 54.840 0.215 0.000 0.760 240 L CB -0.355 41.792 42.059 0.147 0.000 0.889 240 L HN 0.722 nan 8.230 nan 0.000 0.433 241 E N -0.483 119.813 120.200 0.159 0.000 2.409 241 E HA -0.221 4.129 4.350 -0.001 0.000 0.198 241 E C 1.184 177.879 176.600 0.157 0.000 1.024 241 E CA 1.306 57.809 56.400 0.171 0.000 0.861 241 E CB -0.442 29.345 29.700 0.146 0.000 0.788 241 E HN 0.737 nan 8.360 nan 0.000 0.521 242 E N 0.450 120.728 120.200 0.131 0.000 2.501 242 E HA 0.119 4.469 4.350 -0.001 0.000 0.200 242 E C -0.120 176.537 176.600 0.096 0.000 1.016 242 E CA -0.206 56.256 56.400 0.104 0.000 0.921 242 E CB 0.263 30.005 29.700 0.070 0.000 1.034 242 E HN 0.022 nan 8.360 nan 0.000 0.468 243 N N 1.349 120.120 118.700 0.119 0.000 2.581 243 N HA 0.091 4.831 4.740 -0.001 0.000 0.279 243 N C 0.551 176.153 175.510 0.152 0.000 1.124 243 N CA -0.116 52.960 53.050 0.044 0.000 0.833 243 N CB 0.956 39.330 38.487 -0.188 0.000 1.338 243 N HN 0.071 nan 8.380 nan 0.000 0.533 244 I N 0.823 121.536 120.570 0.238 0.000 2.493 244 I HA -0.001 4.169 4.170 -0.001 0.000 0.254 244 I C 1.779 178.179 176.117 0.471 0.000 1.160 244 I CA 1.029 62.560 61.300 0.386 0.000 1.445 244 I CB -0.093 38.150 38.000 0.406 0.000 1.086 244 I HN 0.306 nan 8.210 nan 0.000 0.433 245 A N 0.976 123.979 122.820 0.305 0.000 1.930 245 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 245 A C 2.128 179.870 177.584 0.263 0.000 1.175 245 A CA 1.344 53.378 52.037 -0.005 0.000 0.627 245 A CB -0.915 18.002 19.000 -0.140 0.000 0.815 245 A HN 0.516 nan 8.150 nan 0.000 0.443 246 Y N 0.160 120.557 120.300 0.162 0.000 2.314 246 Y HA -0.107 4.443 4.550 -0.001 0.000 0.293 246 Y C 2.585 178.544 175.900 0.098 0.000 1.129 246 Y CA 0.769 58.945 58.100 0.127 0.000 1.201 246 Y CB -1.083 37.458 38.460 0.136 0.000 0.999 246 Y HN 0.468 nan 8.280 nan 0.000 0.541 247 Q N -1.146 118.834 119.800 0.300 0.000 2.050 247 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 247 Q C 2.109 178.191 176.000 0.136 0.000 0.980 247 Q CA 1.986 57.887 55.803 0.163 0.000 0.840 247 Q CB -0.624 28.252 28.738 0.230 0.000 0.898 247 Q HN 0.539 nan 8.270 nan 0.000 0.424 248 Y N 1.052 121.446 120.300 0.156 0.000 2.097 248 Y HA -0.276 4.273 4.550 -0.000 0.000 0.282 248 Y C 2.197 178.156 175.900 0.098 0.000 1.152 248 Y CA 1.466 59.662 58.100 0.160 0.000 1.136 248 Y CB -0.660 37.953 38.460 0.256 0.000 0.975 248 Y HN 0.081 nan 8.280 nan 0.000 0.498 249 A N -0.673 122.133 122.820 -0.024 0.000 1.908 249 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 249 A C 2.256 179.751 177.584 -0.148 0.000 1.181 249 A CA 2.478 54.448 52.037 -0.112 0.000 0.627 249 A CB -1.378 17.660 19.000 0.062 0.000 0.818 249 A HN 0.538 nan 8.150 nan 0.000 0.445 250 T N 0.138 114.630 114.554 -0.104 0.000 2.777 250 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 250 T C 1.781 176.313 174.700 -0.280 0.000 1.040 250 T CA 1.422 63.430 62.100 -0.154 0.000 1.141 250 T CB -0.367 68.433 68.868 -0.113 0.000 0.868 250 T HN 0.426 nan 8.240 nan 0.000 0.444 251 I N 0.798 121.151 120.570 -0.362 0.000 2.315 251 I HA -0.152 4.017 4.170 -0.001 0.000 0.248 251 I C 2.725 178.555 176.117 -0.477 0.000 1.117 251 I CA 1.163 62.133 61.300 -0.550 0.000 1.404 251 I CB -0.316 37.366 38.000 -0.530 0.000 1.071 251 I HN 0.136 nan 8.210 nan 0.000 0.419 252 R N 0.734 121.000 120.500 -0.389 0.000 2.083 252 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 252 R C 2.075 178.249 176.300 -0.210 0.000 1.137 252 R CA 1.607 57.512 56.100 -0.325 0.000 0.951 252 R CB -0.555 29.619 30.300 -0.209 0.000 0.851 252 R HN 0.475 nan 8.270 nan 0.000 0.434 253 N N 0.667 119.264 118.700 -0.173 0.000 2.244 253 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 253 N C 1.940 177.424 175.510 -0.044 0.000 1.016 253 N CA 1.024 54.032 53.050 -0.070 0.000 0.866 253 N CB -0.024 38.417 38.487 -0.077 0.000 0.980 253 N HN 0.210 nan 8.380 nan 0.000 0.430 254 I N 1.372 121.837 120.570 -0.175 0.000 2.226 254 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 254 I C 2.142 178.198 176.117 -0.102 0.000 1.100 254 I CA 0.981 62.174 61.300 -0.180 0.000 1.374 254 I CB -0.110 37.660 38.000 -0.382 0.000 1.057 254 I HN 0.071 nan 8.210 nan 0.000 0.413 255 L N -1.001 120.109 121.223 -0.189 0.000 2.109 255 L HA -0.228 4.112 4.340 -0.001 0.000 0.207 255 L C 2.619 179.592 176.870 0.172 0.000 1.086 255 L CA 1.118 55.918 54.840 -0.067 0.000 0.760 255 L CB -0.739 40.976 42.059 -0.572 0.000 0.910 255 L HN 0.243 nan 8.230 nan 0.000 0.437 256 Y N 1.133 121.429 120.300 -0.008 0.000 2.207 256 Y HA -0.277 4.273 4.550 -0.000 0.000 0.287 256 Y C 2.468 178.394 175.900 0.045 0.000 1.156 256 Y CA 1.193 59.336 58.100 0.073 0.000 1.182 256 Y CB -0.222 38.264 38.460 0.044 0.000 0.979 256 Y HN 0.110 nan 8.280 nan 0.000 0.521 257 A N -0.055 122.805 122.820 0.066 0.000 2.067 257 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 257 A C 2.007 179.564 177.584 -0.046 0.000 1.158 257 A CA 1.556 53.580 52.037 -0.021 0.000 0.661 257 A CB -0.448 18.569 19.000 0.029 0.000 0.801 257 A HN 0.527 nan 8.150 nan 0.000 0.452 258 K N -1.472 118.932 120.400 0.007 0.000 2.444 258 K HA 0.272 4.592 4.320 -0.001 0.000 0.193 258 K C 0.940 177.438 176.600 -0.170 0.000 1.024 258 K CA 0.465 56.745 56.287 -0.013 0.000 1.077 258 K CB 0.144 32.727 32.500 0.139 0.000 0.833 258 K HN 0.595 nan 8.250 nan 0.000 0.517 259 G N 0.823 109.511 108.800 -0.188 0.000 2.163 259 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.213 259 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.213 259 G C -0.560 174.220 174.900 -0.201 0.000 0.991 259 G CA -0.553 44.407 45.100 -0.234 0.000 0.653 259 G HN 0.236 nan 8.290 nan 0.000 0.518 260 Y N 1.981 122.337 120.300 0.092 0.000 2.504 260 Y HA 0.441 4.991 4.550 -0.001 0.000 0.351 260 Y C 1.823 177.922 175.900 0.332 0.000 0.988 260 Y CA 0.520 58.766 58.100 0.244 0.000 1.239 260 Y CB 1.056 39.672 38.460 0.260 0.000 1.128 260 Y HN 0.212 nan 8.280 nan 0.000 0.525 261 T N -2.367 112.404 114.554 0.362 0.000 3.054 261 T HA 0.191 4.541 4.350 -0.001 0.000 0.255 261 T C 0.415 175.262 174.700 0.246 0.000 1.035 261 T CA -0.107 62.163 62.100 0.285 0.000 0.941 261 T CB 0.098 68.991 68.868 0.041 0.000 1.026 261 T HN 0.416 nan 8.240 nan 0.000 0.533 262 T N 1.928 116.635 114.554 0.254 0.000 2.879 262 T HA 0.511 4.860 4.350 -0.001 0.000 0.290 262 T C -0.916 173.746 174.700 -0.063 0.000 0.993 262 T CA -0.705 61.490 62.100 0.158 0.000 0.975 262 T CB 2.864 71.850 68.868 0.197 0.000 0.981 262 T HN 0.409 nan 8.240 nan 0.000 0.439 266 I N 3.594 123.941 120.570 -0.373 0.000 2.441 266 I HA 0.518 4.688 4.170 -0.001 0.000 0.295 266 I C -0.238 175.737 176.117 -0.237 0.000 0.994 266 I CA -0.470 60.589 61.300 -0.402 0.000 1.144 266 I CB 1.695 39.460 38.000 -0.392 0.000 1.314 266 I HN 0.809 nan 8.210 nan 0.000 0.445 267 N N 3.819 122.366 118.700 -0.256 0.000 2.453 267 N HA 0.377 5.117 4.740 -0.001 0.000 0.290 267 N C -1.028 174.405 175.510 -0.130 0.000 1.250 267 N CA -0.526 52.467 53.050 -0.094 0.000 0.815 267 N CB 1.058 39.514 38.487 -0.052 0.000 1.381 267 N HN 0.377 nan 8.380 nan 0.000 0.510 268 Y N -1.427 118.845 120.300 -0.046 0.000 2.716 268 Y HA 0.416 4.966 4.550 -0.001 0.000 0.260 268 Y C -0.588 175.317 175.900 0.008 0.000 1.141 268 Y CA -0.236 57.876 58.100 0.022 0.000 1.168 268 Y CB 0.535 38.997 38.460 0.004 0.000 1.189 268 Y HN 0.395 nan 8.280 nan 0.000 0.549 269 E N -0.058 120.185 120.200 0.071 0.000 2.278 269 E HA 0.264 4.613 4.350 -0.001 0.000 0.272 269 E C -2.184 174.433 176.600 0.029 0.000 0.890 269 E CA -1.823 54.607 56.400 0.050 0.000 0.770 269 E CB 2.092 31.807 29.700 0.025 0.000 1.212 269 E HN -0.036 nan 8.360 nan 0.000 0.415 270 P HA -0.139 nan 4.420 nan 0.000 0.218 270 P C 0.724 178.039 177.300 0.026 0.000 1.148 270 P CA 0.970 64.086 63.100 0.026 0.000 0.822 270 P CB 0.190 31.911 31.700 0.036 0.000 0.784 274 Y N 0.080 120.394 120.300 0.024 0.000 2.395 274 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 274 Y C 1.847 177.794 175.900 0.079 0.000 1.123 274 Y CA 1.442 59.535 58.100 -0.011 0.000 1.227 274 Y CB 0.033 38.429 38.460 -0.108 0.000 1.012 274 Y HN 0.293 nan 8.280 nan 0.000 0.552 275 F N 1.395 121.426 119.950 0.136 0.000 2.126 275 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 275 F C 1.888 177.791 175.800 0.171 0.000 1.096 275 F CA 1.640 59.746 58.000 0.177 0.000 1.255 275 F CB -0.485 38.591 39.000 0.127 0.000 0.997 275 F HN -0.015 nan 8.300 nan 0.000 0.479 276 N N 0.624 119.358 118.700 0.058 0.000 2.104 276 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 276 N C 1.755 177.223 175.510 -0.071 0.000 1.024 276 N CA 1.561 54.559 53.050 -0.087 0.000 0.853 276 N CB -0.486 37.933 38.487 -0.113 0.000 1.008 276 N HN 0.380 nan 8.380 nan 0.000 0.424 277 E N -0.430 119.712 120.200 -0.096 0.000 2.106 277 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 277 E C 1.835 178.387 176.600 -0.079 0.000 0.984 277 E CA 0.417 56.751 56.400 -0.110 0.000 0.806 277 E CB -0.475 29.129 29.700 -0.160 0.000 0.750 277 E HN 0.530 nan 8.360 nan 0.000 0.458 278 W N 0.710 121.876 121.300 -0.223 0.000 2.335 278 W HA -0.235 4.425 4.660 -0.000 0.000 0.311 278 W C 2.236 178.565 176.519 -0.317 0.000 1.213 278 W CA 1.828 59.014 57.345 -0.264 0.000 1.274 278 W CB -0.701 28.610 29.460 -0.248 0.000 1.148 278 W HN 0.197 nan 8.180 nan 0.000 0.498 279 W N 1.862 122.817 121.300 -0.574 0.000 2.363 279 W HA -0.155 4.504 4.660 -0.001 0.000 0.296 279 W C 2.221 178.425 176.519 -0.524 0.000 1.212 279 W CA 2.441 59.343 57.345 -0.739 0.000 1.260 279 W CB -0.308 28.709 29.460 -0.739 0.000 1.131 279 W HN -0.241 nan 8.180 nan 0.000 0.530 280 K N -0.040 120.228 120.400 -0.220 0.000 2.057 280 K HA -0.282 4.038 4.320 -0.001 0.000 0.207 280 K C 2.124 178.413 176.600 -0.518 0.000 1.049 280 K CA 1.874 57.927 56.287 -0.390 0.000 0.931 280 K CB -0.514 31.872 32.500 -0.191 0.000 0.714 280 K HN 0.335 nan 8.250 nan 0.000 0.440 281 Q N 1.074 120.584 119.800 -0.483 0.000 2.084 281 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 281 Q C 2.194 177.789 176.000 -0.674 0.000 0.978 281 Q CA 1.182 56.692 55.803 -0.488 0.000 0.844 281 Q CB -0.070 28.419 28.738 -0.415 0.000 0.898 281 Q HN 0.187 nan 8.270 nan 0.000 0.426 282 L N -0.006 120.645 121.223 -0.953 0.000 1.989 282 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 282 L C 1.892 178.117 176.870 -1.075 0.000 1.071 282 L CA 1.910 56.045 54.840 -1.175 0.000 0.749 282 L CB -0.699 40.440 42.059 -1.533 0.000 0.890 282 L HN 0.288 nan 8.230 nan 0.000 0.431 283 F N -0.460 118.856 119.950 -1.056 0.000 2.187 283 F HA 0.085 4.611 4.527 -0.001 0.000 0.295 283 F C 2.406 177.798 175.800 -0.679 0.000 1.091 283 F CA 1.180 58.640 58.000 -0.901 0.000 1.308 283 F CB -1.081 37.197 39.000 -1.204 0.000 1.030 283 F HN 0.181 nan 8.300 nan 0.000 0.487 284 G N -0.810 107.685 108.800 -0.508 0.000 2.402 284 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 284 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 284 G C 1.519 176.214 174.900 -0.340 0.000 1.162 284 G CA 0.793 45.658 45.100 -0.392 0.000 0.777 284 G HN 0.364 nan 8.290 nan 0.000 0.539 285 E N -0.008 119.963 120.200 -0.382 0.000 2.230 285 E HA 0.009 4.358 4.350 -0.001 0.000 0.192 285 E C 2.589 178.985 176.600 -0.339 0.000 0.987 285 E CA 0.546 56.756 56.400 -0.317 0.000 0.841 285 E CB 0.171 29.691 29.700 -0.301 0.000 0.783 285 E HN 0.376 nan 8.360 nan 0.000 0.481 286 S N 0.555 115.991 115.700 -0.440 0.000 2.371 286 S HA -0.068 4.402 4.470 -0.001 0.000 0.224 286 S C 1.478 175.828 174.600 -0.415 0.000 1.029 286 S CA 0.895 58.819 58.200 -0.461 0.000 0.978 286 S CB 0.003 62.840 63.200 -0.604 0.000 0.833 286 S HN 0.286 nan 8.310 nan 0.000 0.466 287 E N 0.230 120.204 120.200 -0.376 0.000 2.431 287 E HA 0.123 4.473 4.350 -0.001 0.000 0.200 287 E C 0.911 177.363 176.600 -0.247 0.000 0.995 287 E CA -0.089 56.124 56.400 -0.312 0.000 0.915 287 E CB 0.260 29.787 29.700 -0.288 0.000 0.930 287 E HN 0.348 nan 8.360 nan 0.000 0.496 288 G N 2.419 111.082 108.800 -0.228 0.000 2.985 288 G HA2 0.083 4.043 3.960 -0.001 0.000 0.282 288 G HA3 0.083 4.043 3.960 -0.001 0.000 0.282 288 G C -0.134 174.651 174.900 -0.191 0.000 0.791 288 G CA -0.087 44.913 45.100 -0.168 0.000 1.934 288 G HN -0.151 nan 8.290 nan 0.000 0.563 289 K N 1.223 121.499 120.400 -0.206 0.000 2.469 289 K HA 0.301 4.621 4.320 -0.001 0.000 0.254 289 K C -0.508 175.933 176.600 -0.265 0.000 0.939 289 K CA -0.834 55.306 56.287 -0.246 0.000 0.812 289 K CB 2.190 34.562 32.500 -0.213 0.000 1.301 289 K HN 0.199 nan 8.250 nan 0.000 0.433 290 D N 1.273 121.437 120.400 -0.393 0.000 2.911 290 D HA -0.198 4.442 4.640 -0.001 0.000 0.227 290 D C -0.464 175.708 176.300 -0.213 0.000 1.164 290 D CA 0.946 54.748 54.000 -0.331 0.000 0.782 290 D CB -1.277 39.445 40.800 -0.131 0.000 1.094 290 D HN 0.658 nan 8.370 nan 0.000 0.425 291 F N -2.414 117.527 119.950 -0.015 0.000 3.043 291 F HA -0.305 4.222 4.527 -0.001 0.000 0.290 291 F C 0.930 176.739 175.800 0.015 0.000 0.844 291 F CA 0.988 58.985 58.000 -0.005 0.000 1.184 291 F CB -2.047 36.951 39.000 -0.004 0.000 1.246 291 F HN 0.096 nan 8.300 nan 0.000 0.536 292 K N -0.279 120.160 120.400 0.065 0.000 2.346 292 K HA 0.883 5.202 4.320 -0.001 0.000 0.238 292 K C 0.416 177.022 176.600 0.010 0.000 1.039 292 K CA -0.701 55.637 56.287 0.085 0.000 0.861 292 K CB 2.315 34.834 32.500 0.032 0.000 1.278 292 K HN 0.349 nan 8.250 nan 0.000 0.460 293 G N 0.621 109.406 108.800 -0.025 0.000 2.592 293 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.685 293 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.685 293 G C -0.897 173.936 174.900 -0.112 0.000 1.278 293 G CA -1.178 43.779 45.100 -0.239 0.000 0.822 293 G HN 0.451 nan 8.290 nan 0.000 0.652 294 I N 1.593 122.015 120.570 -0.246 0.000 2.683 294 I HA 0.101 4.271 4.170 -0.001 0.000 0.286 294 I C 0.744 176.877 176.117 0.027 0.000 1.175 294 I CA -0.158 61.160 61.300 0.032 0.000 1.429 294 I CB 0.488 38.510 38.000 0.038 0.000 1.371 294 I HN 0.542 nan 8.210 nan 0.000 0.569 295 Y N 10.222 130.503 120.300 -0.031 0.000 2.436 295 Y HA 0.261 4.810 4.550 -0.000 0.000 0.336 295 Y C -2.153 173.702 175.900 -0.076 0.000 1.049 295 Y CA -2.598 55.457 58.100 -0.074 0.000 1.294 295 Y CB 0.467 38.881 38.460 -0.078 0.000 1.179 295 Y HN 0.314 nan 8.280 nan 0.000 0.520 296 P HA 0.171 nan 4.420 nan 0.000 0.292 296 P C -0.897 176.107 177.300 -0.494 0.000 1.326 296 P CA -0.181 62.663 63.100 -0.427 0.000 0.787 296 P CB 1.766 33.128 31.700 -0.563 0.000 0.903 297 S N 2.529 118.130 115.700 -0.166 0.000 2.823 297 S HA 0.884 5.354 4.470 -0.001 0.000 0.316 297 S C -0.693 173.855 174.600 -0.086 0.000 1.116 297 S CA -0.285 57.842 58.200 -0.121 0.000 0.911 297 S CB 0.955 64.152 63.200 -0.004 0.000 1.276 297 S HN 0.623 nan 8.310 nan 0.000 0.565 298 S N -0.432 115.197 115.700 -0.119 0.000 2.595 298 S HA 0.817 5.287 4.470 -0.001 0.000 0.270 298 S C -1.104 173.393 174.600 -0.173 0.000 1.145 298 S CA -0.293 57.790 58.200 -0.195 0.000 0.825 298 S CB 0.731 63.817 63.200 -0.190 0.000 1.107 298 S HN 1.599 nan 8.310 nan 0.000 0.461 299 A N 1.152 123.820 122.820 -0.253 0.000 2.606 299 A HA 0.815 5.135 4.320 -0.001 0.000 0.293 299 A C -1.789 175.611 177.584 -0.308 0.000 1.082 299 A CA -0.977 50.926 52.037 -0.224 0.000 0.685 299 A CB 1.283 20.177 19.000 -0.176 0.000 1.284 299 A HN 0.756 nan 8.150 nan 0.000 0.408 300 N N 1.300 119.910 118.700 -0.151 0.000 2.476 300 N HA 0.460 5.200 4.740 -0.001 0.000 0.257 300 N C -1.668 173.857 175.510 0.026 0.000 0.970 300 N CA -0.059 52.921 53.050 -0.117 0.000 0.938 300 N CB 1.095 39.554 38.487 -0.046 0.000 1.144 300 N HN 0.504 nan 8.380 nan 0.000 0.500 301 Y N 0.517 120.616 120.300 -0.334 0.000 2.453 301 Y HA 0.204 4.754 4.550 -0.001 0.000 0.326 301 Y C 2.073 177.776 175.900 -0.328 0.000 1.186 301 Y CA -1.376 56.453 58.100 -0.451 0.000 1.200 301 Y CB 0.808 38.670 38.460 -0.996 0.000 1.247 301 Y HN 0.424 nan 8.280 nan 0.000 0.482 302 T N -4.246 110.340 114.554 0.053 0.000 3.148 302 T HA -0.049 4.301 4.350 -0.001 0.000 0.253 302 T C 1.368 176.148 174.700 0.132 0.000 1.134 302 T CA 0.985 63.120 62.100 0.058 0.000 1.051 302 T CB -0.505 68.458 68.868 0.158 0.000 0.959 302 T HN 0.624 nan 8.240 nan 0.000 0.525 303 T N 2.824 117.455 114.554 0.129 0.000 2.592 303 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 303 T C 1.374 176.183 174.700 0.181 0.000 1.060 303 T CA 2.043 64.218 62.100 0.126 0.000 1.167 303 T CB -0.607 68.308 68.868 0.077 0.000 0.863 303 T HN 0.450 nan 8.240 nan 0.000 0.431 304 D N 0.820 121.338 120.400 0.197 0.000 2.363 304 D HA 0.107 4.747 4.640 -0.001 0.000 0.220 304 D C 1.836 178.190 176.300 0.089 0.000 0.994 304 D CA 0.154 54.272 54.000 0.196 0.000 0.890 304 D CB -0.365 40.595 40.800 0.267 0.000 0.906 304 D HN 0.350 nan 8.370 nan 0.000 0.530 305 L N -0.163 120.975 121.223 -0.142 0.000 2.353 305 L HA -0.133 4.206 4.340 -0.001 0.000 0.220 305 L C 1.110 177.831 176.870 -0.249 0.000 1.133 305 L CA 1.000 55.647 54.840 -0.323 0.000 0.798 305 L CB -0.318 41.452 42.059 -0.482 0.000 0.922 305 L HN 0.105 nan 8.230 nan 0.000 0.445 306 H N -2.228 116.821 119.070 -0.034 0.000 2.549 306 H HA 0.080 4.636 4.556 0.000 0.000 0.279 306 H C 1.776 177.115 175.328 0.018 0.000 1.018 306 H CA 0.581 56.628 56.048 -0.002 0.000 1.175 306 H CB 0.416 30.180 29.762 0.003 0.000 1.485 306 H HN 0.286 nan 8.280 nan 0.000 0.543 307 S N -1.016 114.751 115.700 0.112 0.000 3.056 307 S HA 0.113 4.582 4.470 -0.001 0.000 0.255 307 S C 1.338 175.986 174.600 0.079 0.000 1.079 307 S CA -0.259 57.994 58.200 0.088 0.000 0.810 307 S CB 0.176 63.424 63.200 0.081 0.000 0.810 307 S HN 0.206 nan 8.310 nan 0.000 0.477 308 L N 1.668 122.946 121.223 0.092 0.000 2.590 308 L HA 0.421 4.760 4.340 -0.001 0.000 0.227 308 L C 2.482 179.423 176.870 0.118 0.000 1.099 308 L CA 0.480 55.389 54.840 0.113 0.000 0.872 308 L CB -0.296 41.840 42.059 0.128 0.000 1.088 308 L HN 0.531 nan 8.230 nan 0.000 0.479 309 G N 0.216 109.044 108.800 0.047 0.000 2.442 309 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.219 309 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.219 309 G C 1.433 176.343 174.900 0.018 0.000 1.141 309 G CA 0.924 46.026 45.100 0.003 0.000 0.763 309 G HN 0.305 nan 8.290 nan 0.000 0.554 310 Q N -0.163 119.650 119.800 0.021 0.000 2.030 310 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 310 Q C 2.183 178.187 176.000 0.007 0.000 0.986 310 Q CA 1.934 57.743 55.803 0.011 0.000 0.843 310 Q CB -0.768 27.983 28.738 0.022 0.000 0.904 310 Q HN 0.585 nan 8.270 nan 0.000 0.420 311 Y N -0.598 119.682 120.300 -0.035 0.000 2.200 311 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 311 Y C 1.961 177.813 175.900 -0.079 0.000 1.137 311 Y CA 1.526 59.599 58.100 -0.045 0.000 1.163 311 Y CB 0.080 38.530 38.460 -0.016 0.000 0.988 311 Y HN 0.042 nan 8.280 nan 0.000 0.518 312 V N 0.087 120.074 119.914 0.121 0.000 2.407 312 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 312 V C 2.165 178.118 176.094 -0.235 0.000 1.055 312 V CA 2.128 64.390 62.300 -0.064 0.000 1.049 312 V CB -0.655 31.046 31.823 -0.205 0.000 0.662 312 V HN 0.351 nan 8.190 nan 0.000 0.455 313 Q N 0.244 119.935 119.800 -0.182 0.000 2.123 313 Q HA -0.093 4.246 4.340 -0.001 0.000 0.199 313 Q C 1.660 177.594 176.000 -0.110 0.000 0.966 313 Q CA 1.668 57.408 55.803 -0.105 0.000 0.845 313 Q CB 0.149 28.880 28.738 -0.011 0.000 0.907 313 Q HN 0.734 nan 8.270 nan 0.000 0.439 314 E N -1.669 118.425 120.200 -0.177 0.000 2.801 314 E HA 0.232 4.582 4.350 -0.001 0.000 0.212 314 E C 0.043 176.427 176.600 -0.361 0.000 0.963 314 E CA 0.091 56.370 56.400 -0.202 0.000 1.247 314 E CB 1.035 30.654 29.700 -0.135 0.000 1.076 314 E HN 0.300 nan 8.360 nan 0.000 0.504 315 G N 0.852 109.262 108.800 -0.650 0.000 2.504 315 G HA2 0.188 4.148 3.960 -0.001 0.000 0.257 315 G HA3 0.188 4.148 3.960 -0.001 0.000 0.257 315 G C 0.213 174.671 174.900 -0.736 0.000 1.451 315 G CA -0.555 43.842 45.100 -1.172 0.000 1.059 315 G HN -0.073 nan 8.290 nan 0.000 0.550 316 R N 0.001 120.054 120.500 -0.745 0.000 2.623 316 R HA 0.106 4.445 4.340 -0.001 0.000 0.271 316 R C 0.097 176.030 176.300 -0.611 0.000 1.043 316 R CA -0.173 55.530 56.100 -0.661 0.000 1.083 316 R CB 0.424 30.092 30.300 -1.054 0.000 0.974 316 R HN 0.316 nan 8.270 nan 0.000 0.436 317 R N 3.712 123.994 120.500 -0.363 0.000 4.518 317 R HA 0.078 4.418 4.340 -0.001 0.000 0.243 317 R C 0.190 176.490 176.300 0.002 0.000 1.720 317 R CA -0.027 56.005 56.100 -0.114 0.000 1.526 317 R CB -0.576 29.713 30.300 -0.018 0.000 1.425 317 R HN 0.420 nan 8.270 nan 0.000 0.787 318 F N -1.909 118.127 119.950 0.142 0.000 2.735 318 F HA 0.420 4.946 4.527 -0.001 0.000 0.308 318 F C -0.185 175.811 175.800 0.326 0.000 1.112 318 F CA -1.362 56.730 58.000 0.153 0.000 1.235 318 F CB -0.422 38.621 39.000 0.072 0.000 1.027 318 F HN -0.187 nan 8.300 nan 0.000 0.528 319 L N 1.967 123.553 121.223 0.604 0.000 2.331 319 L HA 0.674 5.014 4.340 -0.001 0.000 0.275 319 L C -0.558 176.539 176.870 0.379 0.000 1.022 319 L CA -1.127 53.979 54.840 0.445 0.000 0.812 319 L CB 1.871 44.099 42.059 0.282 0.000 1.257 319 L HN 0.222 nan 8.230 nan 0.000 0.435 320 F N -0.863 119.147 119.950 0.100 0.000 2.613 320 F HA 0.730 5.257 4.527 -0.000 0.000 0.314 320 F C -0.771 175.049 175.800 0.034 0.000 1.075 320 F CA -0.922 57.049 58.000 -0.048 0.000 0.945 320 F CB 1.503 40.392 39.000 -0.184 0.000 1.310 320 F HN 0.321 nan 8.300 nan 0.000 0.467 321 E N 0.573 120.877 120.200 0.173 0.000 2.222 321 E HA 0.482 4.831 4.350 -0.001 0.000 0.267 321 E C -1.373 175.332 176.600 0.175 0.000 0.884 321 E CA -1.195 55.254 56.400 0.082 0.000 0.764 321 E CB 2.459 32.262 29.700 0.172 0.000 1.169 321 E HN 0.665 nan 8.360 nan 0.000 0.413 322 T N 1.872 116.460 114.554 0.057 0.000 2.833 322 T HA 0.288 4.638 4.350 -0.001 0.000 0.297 322 T C -0.574 174.143 174.700 0.028 0.000 1.015 322 T CA -0.536 61.645 62.100 0.134 0.000 0.963 322 T CB 0.810 69.786 68.868 0.180 0.000 0.955 322 T HN 0.101 nan 8.240 nan 0.000 0.449 323 V N 4.445 124.438 119.914 0.131 0.000 2.383 323 V HA 0.347 4.467 4.120 -0.001 0.000 0.275 323 V C 0.171 176.308 176.094 0.071 0.000 1.036 323 V CA -0.748 61.633 62.300 0.135 0.000 0.889 323 V CB 1.510 33.546 31.823 0.355 0.000 0.985 323 V HN 0.661 nan 8.190 nan 0.000 0.459 324 V N 5.187 125.110 119.914 0.014 0.000 2.348 324 V HA 0.414 4.534 4.120 -0.001 0.000 0.270 324 V C 0.077 176.113 176.094 -0.097 0.000 1.037 324 V CA -0.570 61.715 62.300 -0.025 0.000 0.872 324 V CB 1.179 33.011 31.823 0.015 0.000 1.002 324 V HN 0.827 nan 8.190 nan 0.000 0.464 325 K N 4.565 124.845 120.400 -0.199 0.000 2.323 325 K HA 0.608 4.928 4.320 -0.001 0.000 0.259 325 K C -1.064 175.363 176.600 -0.288 0.000 0.947 325 K CA -0.406 55.658 56.287 -0.370 0.000 0.819 325 K CB 1.813 33.840 32.500 -0.788 0.000 1.109 325 K HN 0.391 nan 8.250 nan 0.000 0.429 326 V N 5.447 125.217 119.914 -0.239 0.000 2.465 326 V HA 0.179 4.298 4.120 -0.001 0.000 0.279 326 V C 1.240 177.233 176.094 -0.169 0.000 1.045 326 V CA -0.504 61.691 62.300 -0.174 0.000 0.938 326 V CB 1.339 33.087 31.823 -0.126 0.000 0.986 326 V HN 0.939 nan 8.190 nan 0.000 0.467 327 N N 2.900 121.523 118.700 -0.128 0.000 2.251 327 N HA -0.066 4.674 4.740 -0.001 0.000 0.181 327 N C 0.537 176.033 175.510 -0.023 0.000 1.019 327 N CA 0.457 53.452 53.050 -0.092 0.000 0.862 327 N CB 0.188 38.626 38.487 -0.081 0.000 0.992 327 N HN 0.802 nan 8.380 nan 0.000 0.429 328 H N 1.494 120.499 119.070 -0.109 0.000 2.539 328 H HA 0.362 4.917 4.556 -0.001 0.000 0.332 328 H C -2.620 172.655 175.328 -0.088 0.000 1.031 328 H CA -1.791 54.205 56.048 -0.088 0.000 1.206 328 H CB 2.105 31.815 29.762 -0.086 0.000 1.446 328 H HN 0.142 nan 8.280 nan 0.000 0.496 329 P HA 0.113 nan 4.420 nan 0.000 0.281 329 P C 0.549 177.585 177.300 -0.439 0.000 1.249 329 P CA -0.544 62.348 63.100 -0.347 0.000 0.810 329 P CB 2.134 33.694 31.700 -0.234 0.000 1.008 330 K N 1.161 121.373 120.400 -0.314 0.000 2.097 330 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 330 K C -0.192 176.016 176.600 -0.653 0.000 1.050 330 K CA 1.344 57.352 56.287 -0.466 0.000 0.938 330 K CB -0.062 32.115 32.500 -0.538 0.000 0.718 330 K HN 0.452 nan 8.250 nan 0.000 0.442 331 Y N -0.539 119.718 120.300 -0.071 0.000 2.545 331 Y HA 0.385 4.935 4.550 0.000 0.000 0.348 331 Y C -0.526 175.329 175.900 -0.075 0.000 1.002 331 Y CA -1.639 56.427 58.100 -0.056 0.000 1.039 331 Y CB 1.771 40.218 38.460 -0.020 0.000 1.271 331 Y HN -0.091 nan 8.280 nan 0.000 0.467 332 D N 0.588 121.055 120.400 0.112 0.000 2.531 332 D HA 0.678 5.318 4.640 -0.001 0.000 0.244 332 D C -1.402 174.922 176.300 0.041 0.000 1.090 332 D CA -0.384 53.640 54.000 0.041 0.000 0.989 332 D CB 2.136 42.927 40.800 -0.016 0.000 1.433 332 D HN 0.494 nan 8.370 nan 0.000 0.492 333 I N 0.839 121.420 120.570 0.017 0.000 2.571 333 I HA 0.175 4.345 4.170 -0.001 0.000 0.289 333 I C -0.231 175.882 176.117 -0.006 0.000 1.115 333 I CA -0.584 60.719 61.300 0.004 0.000 1.045 333 I CB 2.373 40.372 38.000 -0.001 0.000 1.238 333 I HN 0.099 nan 8.210 nan 0.000 0.424 334 T N 6.321 120.869 114.554 -0.010 0.000 2.897 334 T HA 0.474 4.823 4.350 -0.001 0.000 0.294 334 T C 0.116 174.802 174.700 -0.023 0.000 1.004 334 T CA -0.082 62.009 62.100 -0.015 0.000 1.106 334 T CB 0.559 69.419 68.868 -0.013 0.000 0.949 334 T HN 0.245 nan 8.240 nan 0.000 0.520 335 I N 3.791 124.342 120.570 -0.032 0.000 2.352 335 I HA 0.194 4.363 4.170 -0.001 0.000 0.290 335 I C 0.792 176.884 176.117 -0.041 0.000 1.036 335 I CA -0.605 60.669 61.300 -0.043 0.000 1.336 335 I CB 0.673 38.634 38.000 -0.066 0.000 1.407 335 I HN 0.459 nan 8.210 nan 0.000 0.497 336 E N 5.815 125.993 120.200 -0.035 0.000 2.318 336 E HA 0.214 4.564 4.350 -0.001 0.000 0.265 336 E C -0.375 176.206 176.600 -0.030 0.000 1.069 336 E CA -0.801 55.582 56.400 -0.028 0.000 0.893 336 E CB 1.229 30.915 29.700 -0.022 0.000 1.076 336 E HN 0.369 nan 8.360 nan 0.000 0.414 337 K N 1.729 122.115 120.400 -0.022 0.000 2.349 337 K HA 0.023 4.343 4.320 -0.001 0.000 0.288 337 K C -0.673 175.919 176.600 -0.013 0.000 1.058 337 K CA -0.086 56.191 56.287 -0.017 0.000 0.953 337 K CB 0.421 32.915 32.500 -0.009 0.000 0.997 337 K HN 0.347 nan 8.250 nan 0.000 0.477 338 D N 2.103 122.496 120.400 -0.012 0.000 2.210 338 D HA 0.039 4.679 4.640 -0.001 0.000 0.249 338 D C 0.968 177.266 176.300 -0.002 0.000 1.078 338 D CA -0.336 53.658 54.000 -0.009 0.000 0.875 338 D CB 1.301 42.096 40.800 -0.009 0.000 1.175 338 D HN 0.522 nan 8.370 nan 0.000 0.440 339 S N 2.360 118.059 115.700 -0.002 0.000 2.399 339 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 339 S C 1.010 175.612 174.600 0.004 0.000 1.022 339 S CA 0.872 59.073 58.200 0.001 0.000 0.983 339 S CB 0.008 63.208 63.200 -0.000 0.000 0.803 339 S HN 0.558 nan 8.310 nan 0.000 0.480 340 D N 0.628 121.031 120.400 0.004 0.000 2.324 340 D HA 0.088 4.728 4.640 -0.001 0.000 0.212 340 D C 0.296 176.603 176.300 0.011 0.000 0.984 340 D CA 0.777 54.782 54.000 0.007 0.000 0.885 340 D CB -0.465 40.338 40.800 0.005 0.000 0.996 340 D HN 0.338 nan 8.370 nan 0.000 0.505 341 D N -0.189 120.217 120.400 0.011 0.000 2.772 341 D HA -0.181 4.459 4.640 -0.001 0.000 0.233 341 D C 1.190 177.504 176.300 0.023 0.000 1.143 341 D CA 0.100 54.111 54.000 0.018 0.000 0.700 341 D CB -1.238 39.578 40.800 0.026 0.000 1.076 341 D HN 0.189 nan 8.370 nan 0.000 0.430 342 L N -0.101 121.132 121.223 0.017 0.000 2.079 342 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 342 L C 2.130 179.016 176.870 0.026 0.000 1.081 342 L CA 1.801 56.652 54.840 0.019 0.000 0.752 342 L CB -0.464 41.603 42.059 0.013 0.000 0.896 342 L HN 0.269 nan 8.230 nan 0.000 0.433 343 D N -0.507 119.910 120.400 0.027 0.000 2.349 343 D HA -0.008 4.632 4.640 -0.001 0.000 0.224 343 D C 1.504 177.841 176.300 0.063 0.000 1.029 343 D CA 0.747 54.769 54.000 0.036 0.000 0.879 343 D CB -0.185 40.630 40.800 0.025 0.000 0.906 343 D HN 0.259 nan 8.370 nan 0.000 0.528 344 G N 0.516 109.358 108.800 0.070 0.000 2.168 344 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 344 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 344 G C 0.768 175.787 174.900 0.198 0.000 0.997 344 G CA 0.535 45.707 45.100 0.120 0.000 0.708 344 G HN 0.463 nan 8.290 nan 0.000 0.520 345 L N -0.432 120.839 121.223 0.080 0.000 2.592 345 L HA 0.169 4.509 4.340 -0.001 0.000 0.227 345 L C 2.192 178.963 176.870 -0.165 0.000 1.127 345 L CA 0.335 55.130 54.840 -0.076 0.000 0.884 345 L CB -0.340 41.652 42.059 -0.113 0.000 1.065 345 L HN 0.329 nan 8.230 nan 0.000 0.457 346 N N 0.214 118.906 118.700 -0.013 0.000 2.443 346 N HA -0.224 4.516 4.740 -0.001 0.000 0.184 346 N C 1.687 177.192 175.510 -0.008 0.000 1.037 346 N CA 0.874 53.912 53.050 -0.020 0.000 0.896 346 N CB -0.014 38.487 38.487 0.023 0.000 0.959 346 N HN 0.516 nan 8.380 nan 0.000 0.442 347 Y N -0.514 119.789 120.300 0.005 0.000 2.483 347 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 347 Y C 1.447 177.351 175.900 0.005 0.000 1.143 347 Y CA 0.591 58.693 58.100 0.004 0.000 1.289 347 Y CB -0.378 38.085 38.460 0.004 0.000 0.983 347 Y HN 0.022 nan 8.280 nan 0.000 0.556 348 L N 0.724 121.621 121.223 -0.543 0.000 2.567 348 L HA 0.354 4.694 4.340 -0.001 0.000 0.225 348 L C 1.421 178.191 176.870 -0.167 0.000 1.119 348 L CA -0.130 54.483 54.840 -0.378 0.000 0.871 348 L CB -0.428 41.350 42.059 -0.469 0.000 1.036 348 L HN 0.290 nan 8.230 nan 0.000 0.459 349 A N 0.308 123.058 122.820 -0.117 0.000 2.540 349 A HA 0.374 4.694 4.320 -0.001 0.000 0.239 349 A C 1.442 179.002 177.584 -0.040 0.000 1.061 349 A CA 0.845 52.843 52.037 -0.064 0.000 0.758 349 A CB -0.156 18.822 19.000 -0.037 0.000 0.991 349 A HN 0.564 nan 8.150 nan 0.000 0.502 350 G N 1.779 110.559 108.800 -0.033 0.000 2.241 350 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 350 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 350 G C 0.434 175.322 174.900 -0.020 0.000 0.998 350 G CA 0.718 45.806 45.100 -0.020 0.000 0.621 350 G HN 0.862 nan 8.290 nan 0.000 0.519 351 K N 1.063 121.444 120.400 -0.032 0.000 2.102 351 K HA 0.569 4.889 4.320 -0.001 0.000 0.244 351 K C 0.789 177.373 176.600 -0.027 0.000 1.021 351 K CA 0.320 56.591 56.287 -0.027 0.000 0.913 351 K CB 0.739 33.217 32.500 -0.036 0.000 1.062 351 K HN 0.379 nan 8.250 nan 0.000 0.485 352 T N -2.726 111.817 114.554 -0.019 0.000 2.950 352 T HA 0.351 4.701 4.350 -0.001 0.000 0.288 352 T C 1.451 176.143 174.700 -0.013 0.000 1.035 352 T CA -0.861 61.229 62.100 -0.016 0.000 1.028 352 T CB 0.682 69.543 68.868 -0.011 0.000 1.109 352 T HN 0.462 nan 8.240 nan 0.000 0.514 353 I N 0.349 120.915 120.570 -0.007 0.000 2.226 353 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 353 I C 2.378 178.502 176.117 0.013 0.000 1.100 353 I CA 1.830 63.133 61.300 0.004 0.000 1.374 353 I CB -0.408 37.600 38.000 0.012 0.000 1.057 353 I HN 0.817 nan 8.210 nan 0.000 0.413 354 D N 0.888 121.289 120.400 0.002 0.000 2.144 354 D HA -0.209 4.431 4.640 -0.001 0.000 0.199 354 D C 2.054 178.351 176.300 -0.005 0.000 0.984 354 D CA 1.325 55.321 54.000 -0.007 0.000 0.834 354 D CB 0.099 40.876 40.800 -0.038 0.000 0.955 354 D HN 0.306 nan 8.370 nan 0.000 0.465 355 E N -0.661 119.536 120.200 -0.005 0.000 2.110 355 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 355 E C 2.232 178.842 176.600 0.016 0.000 0.988 355 E CA 0.749 57.150 56.400 0.002 0.000 0.804 355 E CB 0.183 29.882 29.700 -0.001 0.000 0.745 355 E HN 0.191 nan 8.360 nan 0.000 0.458 356 V N 1.619 121.543 119.914 0.017 0.000 2.358 356 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 356 V C 2.085 178.215 176.094 0.060 0.000 1.047 356 V CA 1.741 64.060 62.300 0.033 0.000 1.035 356 V CB -0.583 31.252 31.823 0.019 0.000 0.658 356 V HN 0.265 nan 8.190 nan 0.000 0.452 357 N N 0.484 119.223 118.700 0.064 0.000 2.104 357 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 357 N C 1.817 177.356 175.510 0.049 0.000 1.024 357 N CA 2.199 55.309 53.050 0.100 0.000 0.853 357 N CB -0.371 38.173 38.487 0.096 0.000 1.008 357 N HN 0.462 nan 8.380 nan 0.000 0.424 358 T N 0.606 115.173 114.554 0.022 0.000 2.821 358 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 358 T C 1.610 176.369 174.700 0.098 0.000 1.046 358 T CA 0.901 63.032 62.100 0.051 0.000 1.139 358 T CB -0.018 68.870 68.868 0.034 0.000 0.871 358 T HN 0.207 nan 8.240 nan 0.000 0.454 359 K N 1.396 121.830 120.400 0.057 0.000 2.155 359 K HA 0.212 4.532 4.320 -0.001 0.000 0.203 359 K C 2.556 179.173 176.600 0.029 0.000 1.052 359 K CA 0.920 57.228 56.287 0.034 0.000 0.948 359 K CB -0.633 31.891 32.500 0.039 0.000 0.728 359 K HN 0.350 nan 8.250 nan 0.000 0.448 360 A N 1.380 124.245 122.820 0.074 0.000 1.883 360 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 360 A C 2.096 179.743 177.584 0.105 0.000 1.186 360 A CA 1.502 53.607 52.037 0.114 0.000 0.624 360 A CB -0.803 18.326 19.000 0.215 0.000 0.822 360 A HN 0.333 nan 8.150 nan 0.000 0.444 361 F N 1.146 120.989 119.950 -0.177 0.000 2.095 361 F HA -0.184 4.343 4.527 0.000 0.000 0.298 361 F C 2.055 177.764 175.800 -0.152 0.000 1.104 361 F CA 2.301 60.056 58.000 -0.408 0.000 1.232 361 F CB -0.544 37.920 39.000 -0.894 0.000 0.987 361 F HN 0.382 nan 8.300 nan 0.000 0.475 362 E N 0.125 120.029 120.200 -0.492 0.000 2.077 362 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 362 E C 2.535 178.948 176.600 -0.313 0.000 0.989 362 E CA 1.000 57.078 56.400 -0.538 0.000 0.800 362 E CB -0.799 28.751 29.700 -0.250 0.000 0.746 362 E HN 0.597 nan 8.360 nan 0.000 0.452 363 G N 0.488 109.183 108.800 -0.175 0.000 2.422 363 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 363 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 363 G C 1.621 176.435 174.900 -0.144 0.000 1.146 363 G CA 1.300 46.331 45.100 -0.116 0.000 0.769 363 G HN 0.184 nan 8.290 nan 0.000 0.547 364 T N 1.081 115.531 114.554 -0.173 0.000 2.777 364 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 364 T C 2.231 176.742 174.700 -0.315 0.000 1.040 364 T CA 1.036 62.959 62.100 -0.294 0.000 1.141 364 T CB -0.242 68.509 68.868 -0.196 0.000 0.868 364 T HN 0.129 nan 8.240 nan 0.000 0.444 365 L N 1.250 122.326 121.223 -0.245 0.000 2.013 365 L HA -0.056 4.284 4.340 -0.001 0.000 0.212 365 L C 2.090 178.920 176.870 -0.066 0.000 1.073 365 L CA 1.751 56.493 54.840 -0.164 0.000 0.753 365 L CB -0.836 40.998 42.059 -0.375 0.000 0.890 365 L HN 0.265 nan 8.230 nan 0.000 0.432 366 L N -1.068 120.094 121.223 -0.101 0.000 2.072 366 L HA -0.083 4.257 4.340 -0.001 0.000 0.205 366 L C 2.660 179.541 176.870 0.018 0.000 1.079 366 L CA 0.964 55.784 54.840 -0.033 0.000 0.752 366 L CB -0.955 41.069 42.059 -0.058 0.000 0.906 366 L HN 0.358 nan 8.230 nan 0.000 0.436 367 A N -0.426 122.388 122.820 -0.009 0.000 1.877 367 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 367 A C 2.075 179.774 177.584 0.191 0.000 1.186 367 A CA 1.702 53.772 52.037 0.056 0.000 0.620 367 A CB -0.705 18.305 19.000 0.017 0.000 0.822 367 A HN 0.388 nan 8.150 nan 0.000 0.443 368 H N -0.352 118.761 119.070 0.072 0.000 2.395 368 H HA -0.025 4.531 4.556 -0.001 0.000 0.299 368 H C 2.367 177.784 175.328 0.148 0.000 1.070 368 H CA 1.627 57.737 56.048 0.104 0.000 1.356 368 H CB -0.996 28.843 29.762 0.129 0.000 1.401 368 H HN 0.436 nan 8.280 nan 0.000 0.524 369 T N 1.116 115.846 114.554 0.295 0.000 2.635 369 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 369 T C 1.417 176.302 174.700 0.309 0.000 1.040 369 T CA 1.798 64.102 62.100 0.341 0.000 1.156 369 T CB -0.314 68.700 68.868 0.243 0.000 0.863 369 T HN 0.370 nan 8.240 nan 0.000 0.430 370 D N 0.637 121.147 120.400 0.182 0.000 2.263 370 D HA -0.007 4.633 4.640 -0.001 0.000 0.208 370 D C 2.078 178.465 176.300 0.145 0.000 0.971 370 D CA 0.843 54.919 54.000 0.127 0.000 0.867 370 D CB -0.547 40.296 40.800 0.073 0.000 0.929 370 D HN 0.517 nan 8.370 nan 0.000 0.492 371 G N -0.958 107.943 108.800 0.170 0.000 2.985 371 G HA2 0.306 4.266 3.960 -0.001 0.000 0.209 371 G HA3 0.306 4.266 3.960 -0.001 0.000 0.209 371 G C 1.096 176.089 174.900 0.155 0.000 1.165 371 G CA 0.315 45.491 45.100 0.126 0.000 0.776 371 G HN 0.401 nan 8.290 nan 0.000 0.541 372 G N -1.174 107.800 108.800 0.290 0.000 2.130 372 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 372 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 372 G C -0.083 174.876 174.900 0.098 0.000 0.999 372 G CA -0.036 45.284 45.100 0.366 0.000 0.686 372 G HN 0.771 nan 8.290 nan 0.000 0.515 373 V N 1.444 121.385 119.914 0.044 0.000 2.313 373 V HA 0.422 4.542 4.120 -0.001 0.000 0.278 373 V C -1.807 174.114 176.094 -0.289 0.000 1.017 373 V CA -1.896 60.327 62.300 -0.127 0.000 0.823 373 V CB 1.615 33.453 31.823 0.026 0.000 1.010 373 V HN 0.115 nan 8.190 nan 0.000 0.443 374 P HA 0.132 nan 4.420 nan 0.000 0.265 374 P C -0.313 177.005 177.300 0.030 0.000 1.193 374 P CA 0.399 63.204 63.100 -0.492 0.000 0.765 374 P CB 0.589 31.855 31.700 -0.723 0.000 0.823 378 V N 3.847 123.787 119.914 0.042 0.000 2.318 378 V HA 0.355 4.474 4.120 -0.001 0.000 0.271 378 V C 0.287 176.307 176.094 -0.123 0.000 1.030 378 V CA -0.441 61.808 62.300 -0.085 0.000 0.844 378 V CB 1.046 32.775 31.823 -0.157 0.000 1.015 378 V HN 0.910 nan 8.190 nan 0.000 0.460 379 N N 5.181 123.801 118.700 -0.133 0.000 2.422 379 N HA 0.604 5.343 4.740 -0.001 0.000 0.264 379 N C -0.420 174.962 175.510 -0.214 0.000 1.063 379 N CA -0.374 52.580 53.050 -0.160 0.000 0.959 379 N CB 1.194 39.609 38.487 -0.120 0.000 1.087 379 N HN 0.791 nan 8.380 nan 0.000 0.483 380 I N -0.030 120.411 120.570 -0.215 0.000 2.646 380 I HA 0.577 4.747 4.170 -0.001 0.000 0.299 380 I C -2.129 173.861 176.117 -0.212 0.000 1.036 380 I CA -2.484 58.676 61.300 -0.233 0.000 1.074 380 I CB 2.799 40.682 38.000 -0.195 0.000 1.258 380 I HN 0.332 nan 8.210 nan 0.000 0.430 381 P HA -0.041 nan 4.420 nan 0.000 0.219 381 P C -0.490 176.750 177.300 -0.101 0.000 1.154 381 P CA 1.211 64.188 63.100 -0.204 0.000 0.826 381 P CB 0.264 31.785 31.700 -0.298 0.000 0.795 382 Q N -1.730 118.024 119.800 -0.077 0.000 2.702 382 Q HA 0.326 4.666 4.340 -0.001 0.000 0.289 382 Q C -1.310 174.676 176.000 -0.025 0.000 0.923 382 Q CA -0.842 54.950 55.803 -0.018 0.000 0.787 382 Q CB 0.607 29.360 28.738 0.024 0.000 1.476 382 Q HN -0.085 nan 8.270 nan 0.000 0.402 383 L N 2.972 124.179 121.223 -0.027 0.000 2.389 383 L HA 0.317 4.657 4.340 -0.001 0.000 0.265 383 L C -0.652 176.208 176.870 -0.016 0.000 1.167 383 L CA -0.162 54.662 54.840 -0.027 0.000 1.045 383 L CB -0.534 41.494 42.059 -0.051 0.000 1.351 383 L HN 0.615 nan 8.230 nan 0.000 0.419 384 D N -0.593 119.817 120.400 0.017 0.000 2.585 384 D HA 0.190 4.830 4.640 -0.001 0.000 0.254 384 D C 0.536 176.867 176.300 0.051 0.000 1.067 384 D CA -0.739 53.269 54.000 0.013 0.000 1.090 384 D CB 1.075 41.883 40.800 0.013 0.000 1.408 384 D HN -0.013 nan 8.370 nan 0.000 0.554 385 E N -0.286 119.930 120.200 0.027 0.000 2.072 385 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 385 E C 1.526 178.190 176.600 0.107 0.000 0.985 385 E CA 1.395 57.826 56.400 0.052 0.000 0.801 385 E CB -0.013 29.691 29.700 0.007 0.000 0.750 385 E HN 0.640 nan 8.360 nan 0.000 0.452 386 E N -0.158 120.079 120.200 0.060 0.000 2.077 386 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 386 E C 1.723 178.338 176.600 0.026 0.000 0.989 386 E CA 1.766 58.176 56.400 0.018 0.000 0.800 386 E CB -0.088 29.591 29.700 -0.036 0.000 0.746 386 E HN 0.144 nan 8.360 nan 0.000 0.452 387 T N -0.045 114.578 114.554 0.116 0.000 2.812 387 T HA -0.085 4.265 4.350 -0.001 0.000 0.264 387 T C 1.379 176.175 174.700 0.159 0.000 1.042 387 T CA 1.002 63.216 62.100 0.189 0.000 1.140 387 T CB -0.451 68.528 68.868 0.185 0.000 0.870 387 T HN 0.237 nan 8.240 nan 0.000 0.445 388 F N 2.121 122.080 119.950 0.015 0.000 2.095 388 F HA -0.026 4.502 4.527 0.002 0.000 0.298 388 F C 2.427 178.260 175.800 0.055 0.000 1.104 388 F CA 1.528 59.522 58.000 -0.010 0.000 1.232 388 F CB -0.788 38.176 39.000 -0.061 0.000 0.987 388 F HN 0.180 nan 8.300 nan 0.000 0.475 389 G N -1.277 107.643 108.800 0.199 0.000 2.440 389 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.218 389 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.218 389 G C 1.608 176.570 174.900 0.103 0.000 1.154 389 G CA 1.029 46.203 45.100 0.123 0.000 0.767 389 G HN 0.539 nan 8.290 nan 0.000 0.552 390 Y N 0.771 121.072 120.300 0.002 0.000 2.145 390 Y HA -0.148 4.401 4.550 -0.001 0.000 0.286 390 Y C 2.948 178.927 175.900 0.132 0.000 1.145 390 Y CA 1.693 59.820 58.100 0.046 0.000 1.148 390 Y CB -0.134 38.298 38.460 -0.047 0.000 0.981 390 Y HN 0.050 nan 8.280 nan 0.000 0.507 391 V N -1.021 119.075 119.914 0.303 0.000 2.343 391 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 391 V C 2.275 178.599 176.094 0.384 0.000 1.051 391 V CA 1.675 64.140 62.300 0.274 0.000 1.036 391 V CB -0.739 31.133 31.823 0.083 0.000 0.654 391 V HN 0.343 nan 8.190 nan 0.000 0.451 392 V N -1.041 118.907 119.914 0.057 0.000 2.287 392 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 392 V C 2.166 178.484 176.094 0.374 0.000 1.053 392 V CA 2.644 64.987 62.300 0.072 0.000 1.027 392 V CB -0.681 30.938 31.823 -0.341 0.000 0.646 392 V HN 0.665 nan 8.190 nan 0.000 0.447 393 Y N -0.267 120.146 120.300 0.190 0.000 2.163 393 Y HA -0.260 4.289 4.550 -0.001 0.000 0.288 393 Y C 2.250 178.299 175.900 0.249 0.000 1.136 393 Y CA 1.865 60.093 58.100 0.214 0.000 1.147 393 Y CB -0.436 38.076 38.460 0.086 0.000 0.987 393 Y HN 0.286 nan 8.280 nan 0.000 0.509 394 F N -0.246 119.806 119.950 0.169 0.000 2.063 394 F HA -0.345 4.182 4.527 -0.001 0.000 0.298 394 F C 1.732 177.607 175.800 0.125 0.000 1.109 394 F CA 2.061 60.109 58.000 0.080 0.000 1.212 394 F CB -0.912 38.090 39.000 0.003 0.000 0.973 394 F HN 0.044 nan 8.300 nan 0.000 0.480 395 F N 1.032 121.197 119.950 0.359 0.000 2.259 395 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 395 F C 2.387 178.200 175.800 0.022 0.000 1.088 395 F CA 1.557 59.735 58.000 0.297 0.000 1.358 395 F CB -0.906 38.507 39.000 0.688 0.000 1.040 395 F HN 0.070 nan 8.300 nan 0.000 0.505 396 E N -0.124 120.136 120.200 0.099 0.000 2.058 396 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 396 E C 2.126 178.534 176.600 -0.320 0.000 0.997 396 E CA 1.378 57.587 56.400 -0.318 0.000 0.801 396 E CB -0.431 29.036 29.700 -0.389 0.000 0.746 396 E HN 0.246 nan 8.360 nan 0.000 0.450 397 L N 0.797 121.936 121.223 -0.140 0.000 2.056 397 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 397 L C 2.174 179.145 176.870 0.167 0.000 1.078 397 L CA 1.891 56.815 54.840 0.140 0.000 0.749 397 L CB -0.550 41.573 42.059 0.108 0.000 0.901 397 L HN 0.032 nan 8.230 nan 0.000 0.433 398 A N -1.377 121.476 122.820 0.054 0.000 1.933 398 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 398 A C 2.526 180.207 177.584 0.161 0.000 1.175 398 A CA 1.669 53.807 52.037 0.169 0.000 0.628 398 A CB -1.599 17.527 19.000 0.210 0.000 0.814 398 A HN 0.667 nan 8.150 nan 0.000 0.444 399 C N -0.391 118.871 119.300 -0.064 0.000 2.429 399 C HA 0.316 4.776 4.460 -0.001 0.000 0.277 399 C C 2.123 176.911 174.990 -0.337 0.000 1.262 399 C CA 0.190 58.871 59.018 -0.562 0.000 1.733 399 C CB -1.668 25.356 27.740 -1.193 0.000 2.010 399 C HN 0.710 nan 8.230 nan 0.000 0.483 403 G N 0.425 109.082 108.800 -0.238 0.000 2.402 403 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.216 403 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.216 403 G C 1.076 175.828 174.900 -0.245 0.000 1.162 403 G CA 1.190 46.086 45.100 -0.340 0.000 0.777 403 G HN 0.527 nan 8.290 nan 0.000 0.539 404 Y N 0.940 121.143 120.300 -0.162 0.000 2.224 404 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 404 Y C 3.128 178.972 175.900 -0.093 0.000 1.146 404 Y CA 1.237 59.272 58.100 -0.109 0.000 1.182 404 Y CB -0.452 37.964 38.460 -0.073 0.000 0.983 404 Y HN 0.257 nan 8.280 nan 0.000 0.524 405 Q N -0.848 118.985 119.800 0.056 0.000 2.124 405 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 405 Q C 2.221 178.213 176.000 -0.015 0.000 0.977 405 Q CA 1.463 57.267 55.803 0.003 0.000 0.850 405 Q CB -0.468 28.250 28.738 -0.033 0.000 0.901 405 Q HN 0.390 nan 8.270 nan 0.000 0.429 406 L N -0.398 120.790 121.223 -0.058 0.000 2.191 406 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 406 L C 1.131 177.980 176.870 -0.036 0.000 1.103 406 L CA 2.266 57.058 54.840 -0.079 0.000 0.769 406 L CB -0.331 41.623 42.059 -0.175 0.000 0.908 406 L HN 0.394 nan 8.230 nan 0.000 0.438 407 G N -1.249 107.541 108.800 -0.018 0.000 2.134 407 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.209 407 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.209 407 G C 0.184 175.075 174.900 -0.015 0.000 0.993 407 G CA 0.261 45.367 45.100 0.010 0.000 0.669 407 G HN 0.819 nan 8.290 nan 0.000 0.519 408 V N -2.491 117.376 119.914 -0.078 0.000 3.093 408 V HA 0.835 4.955 4.120 -0.001 0.000 0.320 408 V C 0.476 176.462 176.094 -0.179 0.000 1.093 408 V CA -1.298 60.922 62.300 -0.134 0.000 1.016 408 V CB 1.925 33.628 31.823 -0.200 0.000 1.096 408 V HN 0.234 nan 8.190 nan 0.000 0.452 409 N N 2.271 120.863 118.700 -0.179 0.000 2.402 409 N HA 0.359 5.099 4.740 -0.001 0.000 0.252 409 N C -2.006 173.234 175.510 -0.451 0.000 1.118 409 N CA -1.984 50.937 53.050 -0.214 0.000 0.945 409 N CB 1.279 39.718 38.487 -0.079 0.000 1.147 409 N HN 0.490 nan 8.380 nan 0.000 0.495 410 P HA 0.063 nan 4.420 nan 0.000 0.237 410 P C -0.098 176.586 177.300 -1.027 0.000 1.178 410 P CA 0.840 63.261 63.100 -1.133 0.000 0.766 410 P CB 0.040 30.677 31.700 -1.770 0.000 0.876 411 F N -1.513 118.324 119.950 -0.189 0.000 2.706 411 F HA 0.215 4.741 4.527 -0.001 0.000 0.313 411 F C 1.078 176.739 175.800 -0.233 0.000 1.096 411 F CA -0.698 57.212 58.000 -0.151 0.000 1.219 411 F CB -0.409 38.575 39.000 -0.027 0.000 1.051 411 F HN -0.072 nan 8.300 nan 0.000 0.568 412 N N 0.792 119.427 118.700 -0.107 0.000 2.741 412 N HA 0.390 5.129 4.740 -0.001 0.000 0.310 412 N C -0.537 174.872 175.510 -0.167 0.000 1.295 412 N CA -0.541 52.413 53.050 -0.160 0.000 0.893 412 N CB 0.623 39.064 38.487 -0.077 0.000 1.247 412 N HN 0.063 nan 8.380 nan 0.000 0.596 413 Q N -2.180 117.534 119.800 -0.145 0.000 3.693 413 Q HA 0.264 4.603 4.340 -0.001 0.000 0.226 413 Q C -2.609 173.334 176.000 -0.096 0.000 0.757 413 Q CA -1.032 54.693 55.803 -0.130 0.000 0.891 413 Q CB 0.739 29.400 28.738 -0.128 0.000 1.561 413 Q HN 0.486 nan 8.270 nan 0.000 0.390 414 P HA 0.016 nan 4.420 nan 0.000 0.229 414 P C 1.268 178.531 177.300 -0.062 0.000 1.160 414 P CA 1.235 64.294 63.100 -0.068 0.000 0.777 414 P CB -0.014 31.645 31.700 -0.068 0.000 0.814 415 G N 0.955 109.709 108.800 -0.075 0.000 2.484 415 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.218 415 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.218 415 G C 1.472 176.370 174.900 -0.003 0.000 1.130 415 G CA 0.747 45.816 45.100 -0.052 0.000 0.784 415 G HN 0.340 nan 8.290 nan 0.000 0.543 416 V N -2.082 117.830 119.914 -0.003 0.000 3.217 416 V HA 0.073 4.192 4.120 -0.001 0.000 0.264 416 V C 2.078 178.110 176.094 -0.102 0.000 1.135 416 V CA 1.334 63.665 62.300 0.053 0.000 1.142 416 V CB -0.059 31.809 31.823 0.074 0.000 0.754 416 V HN 0.127 nan 8.190 nan 0.000 0.484 417 E N 1.635 121.780 120.200 -0.093 0.000 2.150 417 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 417 E C 2.369 178.873 176.600 -0.160 0.000 0.985 417 E CA 1.541 57.864 56.400 -0.129 0.000 0.814 417 E CB -0.449 29.226 29.700 -0.041 0.000 0.752 417 E HN 0.715 nan 8.360 nan 0.000 0.466 418 A N 1.286 124.062 122.820 -0.074 0.000 1.858 418 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 418 A C 2.203 179.746 177.584 -0.069 0.000 1.190 418 A CA 1.731 53.750 52.037 -0.030 0.000 0.617 418 A CB -1.065 17.954 19.000 0.032 0.000 0.827 418 A HN 0.449 nan 8.150 nan 0.000 0.443 419 Y N -0.126 120.125 120.300 -0.082 0.000 2.293 419 Y HA 0.003 4.553 4.550 -0.001 0.000 0.291 419 Y C 1.929 177.696 175.900 -0.222 0.000 1.137 419 Y CA 1.504 59.533 58.100 -0.118 0.000 1.202 419 Y CB -0.411 37.987 38.460 -0.104 0.000 0.990 419 Y HN 0.179 nan 8.280 nan 0.000 0.537 420 K N -0.024 119.659 120.400 -1.195 0.000 2.026 420 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 420 K C 2.113 178.114 176.600 -0.999 0.000 1.048 420 K CA 1.625 57.155 56.287 -1.262 0.000 0.929 420 K CB -0.136 31.729 32.500 -1.060 0.000 0.713 420 K HN 0.286 nan 8.250 nan 0.000 0.439 421 Q N 0.934 120.470 119.800 -0.439 0.000 2.124 421 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 421 Q C 0.678 176.620 176.000 -0.097 0.000 0.977 421 Q CA 1.003 56.760 55.803 -0.076 0.000 0.850 421 Q CB -0.577 28.267 28.738 0.178 0.000 0.901 421 Q HN 0.253 nan 8.270 nan 0.000 0.429 425 A N 1.103 123.834 122.820 -0.149 0.000 1.883 425 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 425 A C 2.048 179.661 177.584 0.049 0.000 1.186 425 A CA 2.091 54.161 52.037 0.055 0.000 0.624 425 A CB -1.030 18.070 19.000 0.167 0.000 0.822 425 A HN 0.357 nan 8.150 nan 0.000 0.444 426 L N -0.876 120.359 121.223 0.021 0.000 2.191 426 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 426 L C 1.998 178.883 176.870 0.025 0.000 1.103 426 L CA 0.642 55.496 54.840 0.024 0.000 0.769 426 L CB -0.357 41.710 42.059 0.013 0.000 0.908 426 L HN 0.341 nan 8.230 nan 0.000 0.438 427 L N -0.395 120.842 121.223 0.022 0.000 2.591 427 L HA 0.133 4.473 4.340 -0.001 0.000 0.228 427 L C 1.332 178.221 176.870 0.032 0.000 1.133 427 L CA 0.419 55.278 54.840 0.031 0.000 0.880 427 L CB -0.293 41.795 42.059 0.048 0.000 1.033 427 L HN 0.442 nan 8.230 nan 0.000 0.450 428 G N 0.873 109.696 108.800 0.038 0.000 2.160 428 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.244 428 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.244 428 G C 0.297 175.230 174.900 0.055 0.000 1.022 428 G CA 0.098 45.230 45.100 0.052 0.000 0.741 428 G HN 0.368 nan 8.290 nan 0.000 0.508 429 K N 0.849 121.267 120.400 0.031 0.000 2.447 429 K HA 0.310 4.630 4.320 -0.001 0.000 0.281 429 K C -1.884 174.827 176.600 0.185 0.000 1.031 429 K CA -1.241 55.062 56.287 0.026 0.000 1.019 429 K CB 0.413 32.798 32.500 -0.191 0.000 0.918 429 K HN 0.061 nan 8.250 nan 0.000 0.476 430 P HA -0.059 nan 4.420 nan 0.000 0.264 430 P C 0.295 177.708 177.300 0.190 0.000 1.183 430 P CA 1.020 64.198 63.100 0.129 0.000 0.763 430 P CB 0.686 32.426 31.700 0.066 0.000 0.807 431 G N 1.759 110.621 108.800 0.103 0.000 2.232 431 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.226 431 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.226 431 G C 0.485 175.297 174.900 -0.148 0.000 0.996 431 G CA -0.358 44.714 45.100 -0.048 0.000 0.626 431 G HN 0.469 nan 8.290 nan 0.000 0.509 432 F N 1.585 121.547 119.950 0.020 0.000 2.684 432 F HA 0.408 4.935 4.527 0.000 0.000 0.298 432 F C 1.788 177.608 175.800 0.034 0.000 1.120 432 F CA 0.274 58.297 58.000 0.039 0.000 1.332 432 F CB 0.623 39.666 39.000 0.071 0.000 0.986 432 F HN 0.110 nan 8.300 nan 0.000 0.524 433 E N 0.427 120.713 120.200 0.142 0.000 2.110 433 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 433 E C 1.571 178.216 176.600 0.075 0.000 0.988 433 E CA 1.414 57.873 56.400 0.098 0.000 0.804 433 E CB -0.170 29.567 29.700 0.061 0.000 0.745 433 E HN 0.234 nan 8.360 nan 0.000 0.458 434 D N 0.001 120.433 120.400 0.052 0.000 2.097 434 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 434 D C 1.896 178.230 176.300 0.057 0.000 0.989 434 D CA 0.621 54.644 54.000 0.039 0.000 0.827 434 D CB -0.258 40.551 40.800 0.015 0.000 0.966 434 D HN 0.081 nan 8.370 nan 0.000 0.456 435 L N 1.451 122.725 121.223 0.085 0.000 2.046 435 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 435 L C 2.083 179.015 176.870 0.102 0.000 1.077 435 L CA 1.778 56.682 54.840 0.107 0.000 0.747 435 L CB -0.557 41.606 42.059 0.174 0.000 0.896 435 L HN -0.112 nan 8.230 nan 0.000 0.432 436 K N -0.286 120.185 120.400 0.118 0.000 2.032 436 K HA -0.280 4.040 4.320 -0.001 0.000 0.209 436 K C 2.342 178.979 176.600 0.061 0.000 1.048 436 K CA 1.973 58.314 56.287 0.090 0.000 0.927 436 K CB -0.249 32.308 32.500 0.095 0.000 0.712 436 K HN 0.349 nan 8.250 nan 0.000 0.441 437 K N 0.935 121.369 120.400 0.055 0.000 2.057 437 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 437 K C 2.097 178.718 176.600 0.035 0.000 1.049 437 K CA 1.913 58.224 56.287 0.040 0.000 0.931 437 K CB -0.116 32.404 32.500 0.034 0.000 0.714 437 K HN 0.291 nan 8.250 nan 0.000 0.440 438 E N 0.602 120.825 120.200 0.039 0.000 2.085 438 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 438 E C 2.095 178.715 176.600 0.032 0.000 0.994 438 E CA 1.252 57.672 56.400 0.033 0.000 0.801 438 E CB -0.050 29.672 29.700 0.036 0.000 0.743 438 E HN 0.359 nan 8.360 nan 0.000 0.453 439 L N 0.780 122.026 121.223 0.039 0.000 2.109 439 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 439 L C 2.522 179.409 176.870 0.027 0.000 1.086 439 L CA 0.790 55.650 54.840 0.034 0.000 0.760 439 L CB -0.396 41.686 42.059 0.039 0.000 0.910 439 L HN 0.111 nan 8.230 nan 0.000 0.437 440 E N 0.485 120.702 120.200 0.029 0.000 2.110 440 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 440 E C 1.943 178.555 176.600 0.019 0.000 0.988 440 E CA 1.084 57.499 56.400 0.024 0.000 0.804 440 E CB -0.125 29.590 29.700 0.025 0.000 0.745 440 E HN 0.553 nan 8.360 nan 0.000 0.458 441 E N 0.442 120.654 120.200 0.019 0.000 2.209 441 E HA -0.161 4.189 4.350 -0.001 0.000 0.196 441 E C 1.822 178.430 176.600 0.013 0.000 0.993 441 E CA 0.819 57.229 56.400 0.016 0.000 0.819 441 E CB 0.030 29.739 29.700 0.016 0.000 0.745 441 E HN 0.130 nan 8.360 nan 0.000 0.477 442 R N -0.481 120.028 120.500 0.015 0.000 2.300 442 R HA 0.188 4.528 4.340 -0.001 0.000 0.199 442 R C 0.465 176.771 176.300 0.010 0.000 0.920 442 R CA -0.089 56.018 56.100 0.012 0.000 1.046 442 R CB 0.388 30.696 30.300 0.014 0.000 0.984 442 R HN 0.054 nan 8.270 nan 0.000 0.493 443 L N 0.000 121.230 121.223 0.011 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 443 L CA 0.000 54.846 54.840 0.009 0.000 0.813 443 L CB 0.000 42.066 42.059 0.011 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502