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 3fok_1_H DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.301 177.300 0.001 0.000 1.155 3 P CA 0.000 63.101 63.100 0.002 0.000 0.800 3 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 4 P HA 0.261 nan 4.420 nan 0.000 0.280 4 P C 1.141 178.429 177.300 -0.020 0.000 1.244 4 P CA -0.520 62.584 63.100 0.006 0.000 0.784 4 P CB 1.573 33.292 31.700 0.032 0.000 0.913 5 I N 1.589 122.143 120.570 -0.028 0.000 2.423 5 I HA -0.129 4.041 4.170 0.000 0.000 0.254 5 I C 1.277 177.334 176.117 -0.100 0.000 1.151 5 I CA 1.024 62.292 61.300 -0.053 0.000 1.421 5 I CB -0.839 37.132 38.000 -0.048 0.000 1.079 5 I HN 0.339 nan 8.210 nan 0.000 0.431 6 I N 1.338 121.828 120.570 -0.134 0.000 2.359 6 I HA 0.135 4.305 4.170 0.000 0.000 0.284 6 I C 0.738 176.705 176.117 -0.249 0.000 1.018 6 I CA -0.484 60.634 61.300 -0.304 0.000 1.173 6 I CB 1.085 38.724 38.000 -0.601 0.000 1.326 6 I HN -0.004 nan 8.210 nan 0.000 0.462 7 S N 6.982 122.572 115.700 -0.183 0.000 2.589 7 S HA 0.285 4.755 4.470 0.000 0.000 0.265 7 S C -1.528 173.052 174.600 -0.032 0.000 1.342 7 S CA -0.882 57.273 58.200 -0.075 0.000 1.005 7 S CB 0.514 63.681 63.200 -0.055 0.000 0.909 7 S HN 0.468 nan 8.310 nan 0.000 0.555 8 P HA 0.043 nan 4.420 nan 0.000 0.229 8 P C 0.654 178.023 177.300 0.115 0.000 1.160 8 P CA 0.770 63.965 63.100 0.157 0.000 0.777 8 P CB 0.042 31.795 31.700 0.089 0.000 0.814 9 E N 0.097 120.322 120.200 0.043 0.000 2.046 9 E HA -0.079 4.271 4.350 0.000 0.000 0.190 9 E C 2.302 178.918 176.600 0.026 0.000 0.982 9 E CA 1.300 57.719 56.400 0.031 0.000 0.800 9 E CB -0.867 28.836 29.700 0.005 0.000 0.756 9 E HN 0.137 nan 8.360 nan 0.000 0.449 10 S N 0.296 115.973 115.700 -0.039 0.000 2.370 10 S HA -0.131 4.339 4.470 0.000 0.000 0.226 10 S C 1.599 176.197 174.600 -0.003 0.000 1.033 10 S CA 0.924 59.074 58.200 -0.084 0.000 1.011 10 S CB -0.351 62.716 63.200 -0.222 0.000 0.852 10 S HN 0.166 nan 8.310 nan 0.000 0.457 11 F N 1.725 121.715 119.950 0.068 0.000 2.216 11 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 11 F C 2.427 178.289 175.800 0.103 0.000 1.085 11 F CA 0.896 58.972 58.000 0.125 0.000 1.326 11 F CB -0.721 38.386 39.000 0.178 0.000 1.027 11 F HN 0.176 nan 8.300 nan 0.000 0.497 12 E N 0.407 120.752 120.200 0.241 0.000 2.072 12 E HA -0.105 4.245 4.350 0.000 0.000 0.191 12 E C 2.216 178.885 176.600 0.116 0.000 0.985 12 E CA 1.304 57.791 56.400 0.145 0.000 0.801 12 E CB -0.393 29.361 29.700 0.089 0.000 0.750 12 E HN 0.182 nan 8.360 nan 0.000 0.452 13 A N 0.550 123.428 122.820 0.095 0.000 1.933 13 A HA -0.105 4.215 4.320 0.000 0.000 0.218 13 A C 2.161 179.795 177.584 0.082 0.000 1.175 13 A CA 1.447 53.524 52.037 0.067 0.000 0.628 13 A CB -0.772 18.250 19.000 0.037 0.000 0.814 13 A HN 0.392 nan 8.150 nan 0.000 0.444 14 L N -0.012 121.285 121.223 0.123 0.000 1.976 14 L HA -0.151 4.190 4.340 0.000 0.000 0.209 14 L C 2.450 179.391 176.870 0.119 0.000 1.071 14 L CA 2.109 57.028 54.840 0.132 0.000 0.746 14 L CB -0.732 41.456 42.059 0.214 0.000 0.890 14 L HN 0.357 nan 8.230 nan 0.000 0.432 15 R N -0.527 120.060 120.500 0.146 0.000 2.082 15 R HA -0.161 4.179 4.340 0.000 0.000 0.234 15 R C 1.512 177.858 176.300 0.077 0.000 1.136 15 R CA 1.188 57.354 56.100 0.110 0.000 0.935 15 R CB -0.535 29.840 30.300 0.125 0.000 0.842 15 R HN 0.354 nan 8.270 nan 0.000 0.430 19 A N 0.490 123.330 122.820 0.033 0.000 1.984 19 A HA 0.367 4.687 4.320 0.000 0.000 0.214 19 A C 1.877 179.476 177.584 0.024 0.000 1.173 19 A CA 1.295 53.349 52.037 0.027 0.000 0.673 19 A CB -0.012 19.005 19.000 0.028 0.000 0.830 19 A HN 0.305 nan 8.150 nan 0.000 0.453 20 A N -0.415 122.421 122.820 0.026 0.000 1.920 20 A HA 0.208 4.528 4.320 0.000 0.000 0.209 20 A C 0.950 178.547 177.584 0.022 0.000 1.229 20 A CA 0.559 52.609 52.037 0.023 0.000 0.671 20 A CB 0.083 19.097 19.000 0.023 0.000 0.886 20 A HN 0.399 nan 8.150 nan 0.000 0.461 21 E N 0.393 120.609 120.200 0.026 0.000 3.406 21 E HA 0.162 4.512 4.350 0.000 0.000 0.210 21 E C -1.956 174.662 176.600 0.029 0.000 1.167 21 E CA -1.600 54.815 56.400 0.026 0.000 1.132 21 E CB 0.866 30.582 29.700 0.026 0.000 1.309 21 E HN 0.412 nan 8.360 nan 0.000 0.424 22 P HA -0.185 nan 4.420 nan 0.000 0.218 22 P C 0.977 178.297 177.300 0.033 0.000 1.148 22 P CA 1.162 64.279 63.100 0.029 0.000 0.822 22 P CB -0.166 31.547 31.700 0.022 0.000 0.784 26 A N 0.196 123.096 122.820 0.133 0.000 1.933 26 A HA -0.219 4.101 4.320 0.000 0.000 0.218 26 A C 1.875 179.541 177.584 0.137 0.000 1.175 26 A CA 2.466 54.578 52.037 0.126 0.000 0.628 26 A CB -0.355 18.672 19.000 0.044 0.000 0.814 26 A HN 0.697 nan 8.150 nan 0.000 0.444 27 E N -0.420 119.838 120.200 0.097 0.000 2.051 27 E HA -0.191 4.160 4.350 0.000 0.000 0.192 27 E C 2.270 178.929 176.600 0.098 0.000 0.991 27 E CA 1.122 57.570 56.400 0.080 0.000 0.799 27 E CB -0.083 29.649 29.700 0.053 0.000 0.748 27 E HN 0.560 nan 8.360 nan 0.000 0.449 28 R N -0.719 119.839 120.500 0.097 0.000 2.152 28 R HA -0.118 4.222 4.340 0.000 0.000 0.232 28 R C 2.143 178.505 176.300 0.103 0.000 1.117 28 R CA 1.027 57.170 56.100 0.071 0.000 0.981 28 R CB -0.237 30.085 30.300 0.037 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.647 121.607 119.950 0.016 0.000 2.146 29 F HA -0.120 4.407 4.527 0.000 0.000 0.298 29 F C 1.667 177.475 175.800 0.013 0.000 1.096 29 F CA 1.506 59.518 58.000 0.019 0.000 1.275 29 F CB 0.090 39.109 39.000 0.031 0.000 1.008 29 F HN -0.181 nan 8.300 nan 0.000 0.480 30 K N -0.590 119.987 120.400 0.295 0.000 2.296 30 K HA -0.073 4.247 4.320 0.000 0.000 0.200 30 K C 1.702 178.367 176.600 0.110 0.000 1.048 30 K CA 0.754 57.142 56.287 0.169 0.000 0.966 30 K CB -0.156 32.397 32.500 0.088 0.000 0.754 30 K HN 0.364 nan 8.250 nan 0.000 0.466 31 Q N 0.788 120.643 119.800 0.091 0.000 2.444 31 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 31 Q C 0.217 176.240 176.000 0.038 0.000 0.948 31 Q CA -0.069 55.765 55.803 0.051 0.000 0.946 31 Q CB 0.268 29.028 28.738 0.037 0.000 1.027 31 Q HN 0.145 nan 8.270 nan 0.000 0.513 32 R N 1.649 122.180 120.500 0.051 0.000 2.585 32 R HA 0.002 4.342 4.340 0.000 0.000 0.275 32 R C -0.504 175.808 176.300 0.020 0.000 1.018 32 R CA -0.006 56.104 56.100 0.017 0.000 1.072 32 R CB 0.523 30.830 30.300 0.012 0.000 0.953 32 R HN -0.012 nan 8.270 nan 0.000 0.419 33 R N 4.344 124.845 120.500 0.000 0.000 2.296 33 R HA 0.074 4.414 4.340 0.000 0.000 0.323 33 R C -0.199 176.104 176.300 0.006 0.000 1.067 33 R CA 0.108 56.210 56.100 0.003 0.000 0.946 33 R CB 0.788 31.084 30.300 -0.006 0.000 0.991 33 R HN 0.553 nan 8.270 nan 0.000 0.448 34 K N 3.008 123.417 120.400 0.015 0.000 2.090 34 K HA 0.398 4.718 4.320 0.000 0.000 0.249 34 K C 0.313 176.921 176.600 0.012 0.000 0.995 34 K CA -0.642 55.655 56.287 0.018 0.000 0.914 34 K CB 1.270 33.785 32.500 0.026 0.000 1.057 34 K HN 0.571 nan 8.250 nan 0.000 0.462 35 R N -0.390 120.118 120.500 0.014 0.000 2.855 35 R HA 0.360 4.700 4.340 0.000 0.000 0.266 35 R C -0.849 175.463 176.300 0.021 0.000 1.034 35 R CA -1.116 54.993 56.100 0.014 0.000 0.944 35 R CB 0.729 31.035 30.300 0.011 0.000 1.219 35 R HN 0.272 nan 8.270 nan 0.000 0.474 36 E N 0.925 121.140 120.200 0.025 0.000 2.404 36 E HA -0.022 4.329 4.350 0.000 0.000 0.261 36 E C 0.644 177.270 176.600 0.044 0.000 1.074 36 E CA -0.089 56.330 56.400 0.033 0.000 0.917 36 E CB 1.061 30.783 29.700 0.037 0.000 0.965 36 E HN 0.565 nan 8.360 nan 0.000 0.433 37 L N 1.923 123.175 121.223 0.048 0.000 1.976 37 L HA -0.085 4.256 4.340 0.000 0.000 0.209 37 L C 0.701 177.632 176.870 0.102 0.000 1.071 37 L CA 1.321 56.199 54.840 0.063 0.000 0.746 37 L CB 0.081 42.167 42.059 0.045 0.000 0.890 37 L HN 0.356 nan 8.230 nan 0.000 0.432 38 L N -0.288 121.007 121.223 0.119 0.000 2.289 38 L HA 0.357 4.697 4.340 0.000 0.000 0.285 38 L C 0.685 177.620 176.870 0.109 0.000 1.049 38 L CA -0.545 54.382 54.840 0.145 0.000 0.804 38 L CB 1.327 43.489 42.059 0.170 0.000 1.195 38 L HN 0.061 nan 8.230 nan 0.000 0.428 39 G N 1.293 110.165 108.800 0.120 0.000 2.489 39 G HA2 0.132 4.092 3.960 0.000 0.000 0.271 39 G HA3 0.132 4.092 3.960 0.000 0.000 0.271 39 G C 0.488 175.436 174.900 0.080 0.000 1.427 39 G CA -0.181 44.969 45.100 0.083 0.000 1.057 39 G HN 0.693 nan 8.290 nan 0.000 0.532 40 E N 0.179 120.414 120.200 0.058 0.000 2.110 40 E HA -0.077 4.273 4.350 0.000 0.000 0.193 40 E C 1.965 178.607 176.600 0.070 0.000 0.988 40 E CA 1.447 57.878 56.400 0.053 0.000 0.804 40 E CB 0.029 29.750 29.700 0.035 0.000 0.745 40 E HN 0.606 nan 8.360 nan 0.000 0.458 41 D N -0.942 119.520 120.400 0.102 0.000 2.340 41 D HA 0.041 4.681 4.640 0.000 0.000 0.220 41 D C 1.196 177.565 176.300 0.115 0.000 1.039 41 D CA 0.706 54.776 54.000 0.115 0.000 0.866 41 D CB -0.128 40.774 40.800 0.169 0.000 0.913 41 D HN 0.200 nan 8.370 nan 0.000 0.523 42 G N 0.351 109.225 108.800 0.123 0.000 2.180 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 42 G C 0.257 175.245 174.900 0.147 0.000 0.989 42 G CA 0.734 45.908 45.100 0.124 0.000 0.692 42 G HN 0.441 nan 8.290 nan 0.000 0.526 43 K N -1.089 119.409 120.400 0.163 0.000 2.123 43 K HA 0.883 5.203 4.320 0.000 0.000 0.248 43 K C -0.343 176.367 176.600 0.183 0.000 0.969 43 K CA -0.871 55.475 56.287 0.099 0.000 0.882 43 K CB 1.565 34.003 32.500 -0.103 0.000 1.080 43 K HN 0.176 nan 8.250 nan 0.000 0.441 44 L N 1.923 123.219 121.223 0.121 0.000 2.431 44 L HA 0.559 4.899 4.340 0.000 0.000 0.266 44 L C -1.893 175.085 176.870 0.180 0.000 0.978 44 L CA -0.551 54.395 54.840 0.177 0.000 0.822 44 L CB 1.525 43.674 42.059 0.150 0.000 1.310 44 L HN 0.516 nan 8.230 nan 0.000 0.409 45 F N 6.277 126.254 119.950 0.043 0.000 2.553 45 F HA 0.689 5.216 4.527 -0.000 0.000 0.335 45 F C -1.366 174.437 175.800 0.005 0.000 1.148 45 F CA -1.323 56.683 58.000 0.010 0.000 0.963 45 F CB 0.935 39.974 39.000 0.064 0.000 1.217 45 F HN 0.277 nan 8.300 nan 0.000 0.441 46 I N 6.394 126.899 120.570 -0.109 0.000 2.509 46 I HA 0.434 4.604 4.170 0.000 0.000 0.293 46 I C -0.916 175.023 176.117 -0.298 0.000 1.020 46 I CA -1.236 59.892 61.300 -0.286 0.000 1.088 46 I CB 2.233 40.114 38.000 -0.198 0.000 1.267 46 I HN 0.219 nan 8.210 nan 0.000 0.430 47 V N 5.023 124.741 119.914 -0.328 0.000 2.407 47 V HA 0.597 4.717 4.120 0.000 0.000 0.278 47 V C 0.454 176.510 176.094 -0.063 0.000 1.037 47 V CA -0.550 61.647 62.300 -0.172 0.000 0.900 47 V CB 1.225 32.941 31.823 -0.179 0.000 0.983 47 V HN 0.811 nan 8.190 nan 0.000 0.459 48 A N 3.791 126.625 122.820 0.024 0.000 2.306 48 A HA 0.861 5.181 4.320 0.000 0.000 0.314 48 A C 0.430 178.135 177.584 0.202 0.000 1.164 48 A CA 0.018 52.097 52.037 0.070 0.000 0.822 48 A CB 1.311 20.346 19.000 0.059 0.000 1.130 48 A HN 1.595 nan 8.150 nan 0.000 0.496 49 A N 2.180 125.098 122.820 0.164 0.000 2.958 49 A HA 0.424 4.744 4.320 0.000 0.000 0.214 49 A C -0.002 177.695 177.584 0.187 0.000 0.902 49 A CA 0.286 52.480 52.037 0.262 0.000 1.136 49 A CB -0.001 19.097 19.000 0.163 0.000 1.250 49 A HN 0.756 nan 8.150 nan 0.000 0.497 50 D N -1.387 119.028 120.400 0.025 0.000 2.368 50 D HA 0.055 4.695 4.640 0.000 0.000 0.218 50 D C 0.724 176.974 176.300 -0.084 0.000 1.112 50 D CA 0.139 54.113 54.000 -0.044 0.000 0.834 50 D CB -0.472 40.275 40.800 -0.088 0.000 0.953 50 D HN 0.527 nan 8.370 nan 0.000 0.505 51 H N 0.981 120.059 119.070 0.013 0.000 2.326 51 H HA 0.047 4.603 4.556 0.000 0.000 0.301 51 H C -0.753 174.568 175.328 -0.011 0.000 1.081 51 H CA 1.275 57.322 56.048 -0.003 0.000 1.334 51 H CB -1.784 27.973 29.762 -0.009 0.000 1.385 51 H HN 0.246 nan 8.280 nan 0.000 0.504 52 P HA -0.226 nan 4.420 nan 0.000 0.216 52 P C 1.460 178.781 177.300 0.034 0.000 1.157 52 P CA 2.222 65.358 63.100 0.060 0.000 0.880 52 P CB -0.176 31.555 31.700 0.052 0.000 0.791 53 A N -0.703 122.133 122.820 0.026 0.000 2.131 53 A HA -0.201 4.120 4.320 0.000 0.000 0.220 53 A C 2.202 179.790 177.584 0.007 0.000 1.158 53 A CA 1.316 53.358 52.037 0.009 0.000 0.665 53 A CB -1.099 17.899 19.000 -0.003 0.000 0.795 53 A HN 0.087 nan 8.150 nan 0.000 0.460 54 R N -1.128 119.377 120.500 0.008 0.000 2.359 54 R HA 0.242 4.582 4.340 0.000 0.000 0.231 54 R C 1.000 177.303 176.300 0.006 0.000 0.913 54 R CA 0.689 56.790 56.100 0.002 0.000 1.075 54 R CB -0.233 30.058 30.300 -0.016 0.000 1.087 54 R HN 0.659 nan 8.270 nan 0.000 0.515 55 G N -0.020 108.787 108.800 0.012 0.000 2.160 55 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 55 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 55 G C -0.158 174.739 174.900 -0.004 0.000 1.022 55 G CA 0.200 45.303 45.100 0.004 0.000 0.741 55 G HN 0.445 nan 8.290 nan 0.000 0.508 56 A N 0.294 123.120 122.820 0.010 0.000 2.508 56 A HA 0.716 5.036 4.320 0.000 0.000 0.336 56 A C 0.908 178.485 177.584 -0.012 0.000 1.360 56 A CA -0.481 51.557 52.037 0.003 0.000 0.841 56 A CB 0.306 19.324 19.000 0.030 0.000 1.136 56 A HN 0.451 nan 8.150 nan 0.000 0.489 57 L N 0.953 122.147 121.223 -0.049 0.000 2.592 57 L HA 0.238 4.578 4.340 0.000 0.000 0.227 57 L C 1.426 178.200 176.870 -0.161 0.000 1.127 57 L CA 0.731 55.514 54.840 -0.096 0.000 0.884 57 L CB -1.668 40.346 42.059 -0.074 0.000 1.065 57 L HN 0.684 nan 8.230 nan 0.000 0.457 58 A N -0.305 122.437 122.820 -0.131 0.000 2.332 58 A HA 0.478 4.798 4.320 0.000 0.000 0.258 58 A C 1.055 178.526 177.584 -0.187 0.000 1.087 58 A CA 0.006 51.957 52.037 -0.144 0.000 0.802 58 A CB 1.312 20.257 19.000 -0.092 0.000 1.042 58 A HN 0.008 nan 8.150 nan 0.000 0.489 59 V N -0.001 119.810 119.914 -0.172 0.000 3.180 59 V HA 0.367 4.487 4.120 0.000 0.000 0.246 59 V C 1.313 177.357 176.094 -0.084 0.000 1.545 59 V CA 0.740 62.947 62.300 -0.153 0.000 1.138 59 V CB 0.476 32.169 31.823 -0.218 0.000 0.978 59 V HN 1.409 nan 8.190 nan 0.000 0.437 60 G N -0.376 108.379 108.800 -0.076 0.000 4.378 60 G HA2 0.054 4.014 3.960 0.000 0.000 0.191 60 G HA3 0.054 4.014 3.960 0.000 0.000 0.191 60 G C -0.564 174.309 174.900 -0.044 0.000 0.748 60 G CA 0.450 45.523 45.100 -0.045 0.000 0.826 60 G HN 0.329 nan 8.290 nan 0.000 0.464 61 D N 0.852 121.215 120.400 -0.062 0.000 2.425 61 D HA 0.344 4.984 4.640 0.000 0.000 0.240 61 D C 0.483 176.738 176.300 -0.075 0.000 1.080 61 D CA -0.545 53.421 54.000 -0.056 0.000 0.836 61 D CB 0.996 41.764 40.800 -0.053 0.000 1.125 61 D HN -0.089 nan 8.370 nan 0.000 0.525 62 N N 3.313 121.979 118.700 -0.056 0.000 2.038 62 N HA -0.171 4.569 4.740 0.000 0.000 0.192 62 N C 1.513 176.986 175.510 -0.061 0.000 1.080 62 N CA 1.440 54.456 53.050 -0.057 0.000 0.867 62 N CB -0.265 38.199 38.487 -0.040 0.000 1.055 62 N HN 0.713 nan 8.380 nan 0.000 0.430 63 E N 0.594 120.769 120.200 -0.042 0.000 2.017 63 E HA -0.206 4.144 4.350 0.000 0.000 0.220 63 E C 1.433 178.006 176.600 -0.044 0.000 1.032 63 E CA 1.651 58.029 56.400 -0.035 0.000 0.888 63 E CB -1.458 28.230 29.700 -0.021 0.000 0.801 63 E HN 0.478 nan 8.360 nan 0.000 0.503 64 T N 0.702 115.236 114.554 -0.034 0.000 2.533 64 T HA 0.296 4.646 4.350 0.000 0.000 0.366 64 T C 0.711 175.361 174.700 -0.083 0.000 1.055 64 T CA 1.430 63.513 62.100 -0.028 0.000 1.043 64 T CB -0.490 68.376 68.868 -0.004 0.000 1.044 64 T HN 1.220 nan 8.240 nan 0.000 0.535 68 N N 0.309 119.044 118.700 0.059 0.000 2.439 68 N HA 0.327 5.067 4.740 0.000 0.000 0.243 68 N C 0.845 176.393 175.510 0.065 0.000 1.088 68 N CA -0.298 52.799 53.050 0.078 0.000 0.940 68 N CB 0.714 39.262 38.487 0.102 0.000 1.180 68 N HN 0.298 nan 8.380 nan 0.000 0.505 69 R N 3.337 123.826 120.500 -0.018 0.000 2.120 69 R HA -0.137 4.203 4.340 0.000 0.000 0.234 69 R C 0.634 176.818 176.300 -0.194 0.000 1.123 69 R CA 1.812 57.837 56.100 -0.124 0.000 0.975 69 R CB -0.467 29.685 30.300 -0.246 0.000 0.866 69 R HN 0.680 nan 8.270 nan 0.000 0.446 70 Y N 0.497 120.716 120.300 -0.134 0.000 2.242 70 Y HA -0.087 4.463 4.550 0.001 0.000 0.291 70 Y C 2.069 177.962 175.900 -0.013 0.000 1.137 70 Y CA 1.810 59.755 58.100 -0.259 0.000 1.181 70 Y CB -0.058 38.121 38.460 -0.469 0.000 0.989 70 Y HN 0.225 nan 8.280 nan 0.000 0.527 71 E N -0.117 120.176 120.200 0.155 0.000 2.107 71 E HA -0.162 4.188 4.350 0.000 0.000 0.191 71 E C 2.175 178.822 176.600 0.078 0.000 0.982 71 E CA 0.691 57.167 56.400 0.126 0.000 0.809 71 E CB -0.276 29.495 29.700 0.118 0.000 0.756 71 E HN 0.430 nan 8.360 nan 0.000 0.459 72 L N 1.078 122.360 121.223 0.098 0.000 2.012 72 L HA -0.211 4.129 4.340 0.000 0.000 0.210 72 L C 2.321 179.221 176.870 0.050 0.000 1.073 72 L CA 1.211 56.103 54.840 0.087 0.000 0.748 72 L CB -0.138 42.001 42.059 0.133 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 L N -0.660 120.615 121.223 0.087 0.000 2.046 73 L HA -0.214 4.126 4.340 0.000 0.000 0.208 73 L C 2.709 179.652 176.870 0.122 0.000 1.077 73 L CA 0.988 55.902 54.840 0.123 0.000 0.747 73 L CB -0.609 41.590 42.059 0.232 0.000 0.896 73 L HN 0.302 nan 8.230 nan 0.000 0.432 74 E N 0.629 120.928 120.200 0.165 0.000 2.031 74 E HA -0.101 4.250 4.350 0.000 0.000 0.193 74 E C 1.209 177.818 176.600 0.016 0.000 0.994 74 E CA 0.758 57.222 56.400 0.107 0.000 0.800 74 E CB 0.038 29.821 29.700 0.138 0.000 0.752 74 E HN 0.416 nan 8.360 nan 0.000 0.447 78 I N 1.185 121.741 120.570 -0.022 0.000 2.142 78 I HA -0.223 3.947 4.170 0.000 0.000 0.240 78 I C 2.957 179.070 176.117 -0.007 0.000 1.078 78 I CA 1.538 62.830 61.300 -0.013 0.000 1.343 78 I CB -0.334 37.659 38.000 -0.011 0.000 1.046 78 I HN 0.430 nan 8.210 nan 0.000 0.405 79 A N 1.043 123.856 122.820 -0.012 0.000 1.892 79 A HA -0.198 4.122 4.320 0.000 0.000 0.218 79 A C 2.281 179.845 177.584 -0.032 0.000 1.188 79 A CA 1.598 53.631 52.037 -0.007 0.000 0.631 79 A CB -1.014 17.970 19.000 -0.027 0.000 0.822 79 A HN 0.422 nan 8.150 nan 0.000 0.447 80 L N 0.540 121.732 121.223 -0.052 0.000 2.275 80 L HA -0.142 4.198 4.340 0.000 0.000 0.215 80 L C 2.774 179.622 176.870 -0.038 0.000 1.119 80 L CA 1.362 56.164 54.840 -0.062 0.000 0.790 80 L CB -0.384 41.635 42.059 -0.066 0.000 0.919 80 L HN 0.646 nan 8.230 nan 0.000 0.443 81 S N -1.329 114.357 115.700 -0.023 0.000 2.470 81 S HA 0.037 4.507 4.470 0.000 0.000 0.225 81 S C 1.078 175.680 174.600 0.003 0.000 1.006 81 S CA -0.247 57.944 58.200 -0.014 0.000 0.934 81 S CB -0.028 63.163 63.200 -0.015 0.000 0.778 81 S HN 0.176 nan 8.310 nan 0.000 0.517 82 R N 3.381 123.893 120.500 0.020 0.000 2.491 82 R HA 0.372 4.712 4.340 0.000 0.000 0.283 82 R C -2.614 173.721 176.300 0.059 0.000 1.072 82 R CA -2.492 53.637 56.100 0.048 0.000 1.048 82 R CB -0.846 29.504 30.300 0.084 0.000 0.983 82 R HN 0.335 nan 8.270 nan 0.000 0.450 83 P HA 0.031 nan 4.420 nan 0.000 0.268 83 P C 0.571 177.933 177.300 0.104 0.000 1.205 83 P CA 0.416 63.544 63.100 0.048 0.000 0.771 83 P CB 0.766 32.483 31.700 0.029 0.000 0.858 84 G N 1.540 110.397 108.800 0.094 0.000 2.259 84 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 84 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 84 G C 0.038 175.176 174.900 0.396 0.000 1.001 84 G CA 0.047 45.284 45.100 0.227 0.000 0.627 84 G HN 0.739 nan 8.290 nan 0.000 0.501 85 V N -0.433 119.610 119.914 0.215 0.000 2.389 85 V HA 0.590 4.710 4.120 0.000 0.000 0.264 85 V C 0.890 176.961 176.094 -0.039 0.000 1.049 85 V CA 0.230 62.517 62.300 -0.022 0.000 0.932 85 V CB 1.215 32.911 31.823 -0.210 0.000 1.011 85 V HN 0.168 nan 8.190 nan 0.000 0.475 86 D N 4.132 124.534 120.400 0.002 0.000 2.234 86 D HA 0.231 4.871 4.640 0.000 0.000 0.205 86 D C 0.925 177.193 176.300 -0.053 0.000 0.962 86 D CA 1.682 55.688 54.000 0.011 0.000 0.855 86 D CB 0.909 41.769 40.800 0.099 0.000 0.951 86 D HN 0.896 nan 8.370 nan 0.000 0.500 87 G N -0.452 108.271 108.800 -0.128 0.000 2.427 87 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 87 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 87 G C -2.030 172.771 174.900 -0.165 0.000 1.280 87 G CA -0.268 44.758 45.100 -0.123 0.000 0.837 87 G HN 0.068 nan 8.290 nan 0.000 0.482 88 V N -0.522 119.319 119.914 -0.121 0.000 2.925 88 V HA 0.838 4.958 4.120 0.000 0.000 0.311 88 V C -1.588 174.456 176.094 -0.083 0.000 1.104 88 V CA -0.888 61.348 62.300 -0.106 0.000 0.954 88 V CB 1.856 33.634 31.823 -0.074 0.000 1.022 88 V HN 1.332 nan 8.190 nan 0.000 0.427 89 L N 5.902 127.082 121.223 -0.072 0.000 2.325 89 L HA 1.066 5.406 4.340 0.000 0.000 0.281 89 L C -0.103 176.765 176.870 -0.004 0.000 1.004 89 L CA 0.759 55.562 54.840 -0.061 0.000 0.823 89 L CB 1.044 43.041 42.059 -0.102 0.000 1.236 89 L HN 0.986 nan 8.230 nan 0.000 0.415 90 G N 1.600 110.428 108.800 0.046 0.000 2.649 90 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 90 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 90 G C -1.168 173.839 174.900 0.177 0.000 1.426 90 G CA -0.084 45.069 45.100 0.088 0.000 0.794 90 G HN 0.723 nan 8.290 nan 0.000 0.483 91 T N -0.697 113.933 114.554 0.126 0.000 2.849 91 T HA 0.450 4.800 4.350 0.000 0.000 0.284 91 T C -1.190 173.549 174.700 0.065 0.000 1.004 91 T CA -1.130 61.028 62.100 0.095 0.000 1.021 91 T CB 1.413 70.286 68.868 0.010 0.000 1.013 91 T HN 0.090 nan 8.240 nan 0.000 0.527 92 P HA -0.132 nan 4.420 nan 0.000 0.216 92 P C 1.287 178.556 177.300 -0.052 0.000 1.150 92 P CA 1.326 64.229 63.100 -0.329 0.000 0.843 92 P CB -0.034 31.279 31.700 -0.645 0.000 0.787 93 D N -0.607 119.761 120.400 -0.054 0.000 2.117 93 D HA -0.160 4.480 4.640 0.000 0.000 0.197 93 D C 1.799 178.111 176.300 0.019 0.000 0.987 93 D CA 1.267 55.258 54.000 -0.015 0.000 0.829 93 D CB -0.930 39.853 40.800 -0.028 0.000 0.961 93 D HN 0.105 nan 8.370 nan 0.000 0.460 94 I N 0.968 121.560 120.570 0.037 0.000 2.202 94 I HA -0.180 3.990 4.170 0.000 0.000 0.242 94 I C 2.640 178.798 176.117 0.068 0.000 1.091 94 I CA 0.535 61.865 61.300 0.049 0.000 1.368 94 I CB -0.639 37.398 38.000 0.062 0.000 1.058 94 I HN 0.027 nan 8.210 nan 0.000 0.410 95 I N 1.012 121.660 120.570 0.129 0.000 2.179 95 I HA -0.261 3.909 4.170 0.000 0.000 0.242 95 I C 2.282 178.465 176.117 0.110 0.000 1.088 95 I CA 1.458 62.850 61.300 0.153 0.000 1.357 95 I CB -1.379 36.845 38.000 0.373 0.000 1.051 95 I HN 0.222 nan 8.210 nan 0.000 0.409 96 D N 1.220 121.734 120.400 0.190 0.000 2.116 96 D HA -0.216 4.424 4.640 0.000 0.000 0.193 96 D C 1.757 178.095 176.300 0.063 0.000 0.998 96 D CA 1.558 55.662 54.000 0.174 0.000 0.836 96 D CB -0.296 40.592 40.800 0.147 0.000 0.951 96 D HN 0.309 nan 8.370 nan 0.000 0.449 97 D N 0.183 120.610 120.400 0.045 0.000 2.097 97 D HA -0.087 4.553 4.640 0.000 0.000 0.195 97 D C 2.293 178.595 176.300 0.004 0.000 0.989 97 D CA 0.413 54.433 54.000 0.033 0.000 0.827 97 D CB -0.413 40.408 40.800 0.035 0.000 0.966 97 D HN 0.214 nan 8.370 nan 0.000 0.456 98 L N 0.227 121.437 121.223 -0.021 0.000 2.265 98 L HA -0.095 4.245 4.340 0.000 0.000 0.215 98 L C 2.311 179.103 176.870 -0.130 0.000 1.117 98 L CA 0.766 55.568 54.840 -0.063 0.000 0.782 98 L CB -0.280 41.740 42.059 -0.066 0.000 0.914 98 L HN -0.011 nan 8.230 nan 0.000 0.441 99 A N 0.051 122.764 122.820 -0.179 0.000 1.855 99 A HA 0.010 4.330 4.320 0.000 0.000 0.213 99 A C 2.445 179.949 177.584 -0.133 0.000 1.195 99 A CA 1.220 53.083 52.037 -0.289 0.000 0.610 99 A CB -0.626 18.081 19.000 -0.487 0.000 0.837 99 A HN 0.319 nan 8.150 nan 0.000 0.444 100 A N -1.373 121.416 122.820 -0.051 0.000 2.168 100 A HA 0.208 4.528 4.320 0.000 0.000 0.215 100 A C 1.566 179.137 177.584 -0.023 0.000 1.152 100 A CA 0.945 52.976 52.037 -0.011 0.000 0.716 100 A CB -0.287 18.729 19.000 0.027 0.000 0.794 100 A HN 0.351 nan 8.150 nan 0.000 0.465 101 L N -1.236 119.960 121.223 -0.044 0.000 2.607 101 L HA 0.281 4.621 4.340 0.000 0.000 0.228 101 L C 1.673 178.498 176.870 -0.076 0.000 1.123 101 L CA 0.878 55.681 54.840 -0.063 0.000 0.890 101 L CB -0.505 41.512 42.059 -0.071 0.000 1.103 101 L HN 0.555 nan 8.230 nan 0.000 0.468 102 G N -0.256 108.498 108.800 -0.076 0.000 2.168 102 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 102 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 102 G C 0.907 175.756 174.900 -0.084 0.000 0.997 102 G CA 0.698 45.752 45.100 -0.077 0.000 0.708 102 G HN 0.404 nan 8.290 nan 0.000 0.520 103 L N -0.972 120.194 121.223 -0.095 0.000 2.611 103 L HA 0.306 4.646 4.340 0.000 0.000 0.229 103 L C 1.733 178.543 176.870 -0.100 0.000 1.137 103 L CA -0.172 54.614 54.840 -0.088 0.000 0.901 103 L CB 0.106 42.117 42.059 -0.081 0.000 1.098 103 L HN 0.161 nan 8.230 nan 0.000 0.456 104 L N -0.735 120.412 121.223 -0.127 0.000 2.700 104 L HA 0.208 4.548 4.340 0.000 0.000 0.234 104 L C 0.368 177.177 176.870 -0.102 0.000 1.156 104 L CA 0.254 55.009 54.840 -0.141 0.000 0.946 104 L CB -0.537 41.374 42.059 -0.246 0.000 1.216 104 L HN 0.051 nan 8.230 nan 0.000 0.493 105 D N 0.641 120.995 120.400 -0.076 0.000 2.423 105 D HA -0.026 4.614 4.640 0.000 0.000 0.238 105 D C 0.578 176.853 176.300 -0.041 0.000 1.142 105 D CA 0.275 54.244 54.000 -0.051 0.000 0.884 105 D CB 0.628 41.404 40.800 -0.041 0.000 1.199 105 D HN 0.059 nan 8.370 nan 0.000 0.438 106 D N 0.475 120.858 120.400 -0.027 0.000 2.782 106 D HA -0.183 4.457 4.640 0.000 0.000 0.231 106 D C -0.210 176.076 176.300 -0.023 0.000 1.163 106 D CA 1.175 55.163 54.000 -0.020 0.000 0.680 106 D CB -0.077 40.711 40.800 -0.019 0.000 1.062 106 D HN 0.265 nan 8.370 nan 0.000 0.425 107 K N 0.115 120.496 120.400 -0.031 0.000 2.267 107 K HA 0.455 4.775 4.320 0.000 0.000 0.246 107 K C 0.363 176.951 176.600 -0.021 0.000 0.954 107 K CA -0.925 55.340 56.287 -0.036 0.000 0.824 107 K CB 1.842 34.305 32.500 -0.061 0.000 1.167 107 K HN -0.080 nan 8.250 nan 0.000 0.431 108 I N 2.423 122.982 120.570 -0.019 0.000 2.342 108 I HA 0.171 4.341 4.170 0.000 0.000 0.291 108 I C 0.016 176.124 176.117 -0.016 0.000 1.010 108 I CA -0.766 60.535 61.300 0.001 0.000 1.308 108 I CB 1.064 39.074 38.000 0.016 0.000 1.400 108 I HN 0.105 nan 8.210 nan 0.000 0.488 109 V N 7.827 127.747 119.914 0.010 0.000 2.370 109 V HA 0.369 4.490 4.120 0.000 0.000 0.279 109 V C 0.101 176.190 176.094 -0.009 0.000 1.029 109 V CA -0.613 61.689 62.300 0.003 0.000 0.870 109 V CB 1.975 33.833 31.823 0.060 0.000 0.984 109 V HN 0.423 nan 8.190 nan 0.000 0.451 110 V N 3.937 123.819 119.914 -0.054 0.000 2.459 110 V HA 0.769 4.889 4.120 0.000 0.000 0.295 110 V C 0.642 176.677 176.094 -0.098 0.000 1.029 110 V CA -0.459 61.793 62.300 -0.079 0.000 0.874 110 V CB 1.730 33.437 31.823 -0.194 0.000 0.985 110 V HN 0.904 nan 8.190 nan 0.000 0.438 111 G N 1.897 110.599 108.800 -0.163 0.000 2.417 111 G HA2 0.503 4.463 3.960 0.000 0.000 0.320 111 G HA3 0.503 4.463 3.960 0.000 0.000 0.320 111 G C -0.211 174.733 174.900 0.073 0.000 1.204 111 G CA -0.233 44.766 45.100 -0.170 0.000 0.923 111 G HN 0.655 nan 8.290 nan 0.000 0.466 115 R N 1.373 121.790 120.500 -0.140 0.000 2.538 115 R HA 0.379 4.719 4.340 0.000 0.000 0.372 115 R C 1.566 177.860 176.300 -0.010 0.000 0.950 115 R CA 0.406 56.467 56.100 -0.065 0.000 1.168 115 R CB 0.089 30.365 30.300 -0.040 0.000 1.542 115 R HN 0.832 nan 8.270 nan 0.000 0.536 116 G N 0.068 108.867 108.800 -0.002 0.000 2.442 116 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 116 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 116 G C 0.896 175.906 174.900 0.185 0.000 1.141 116 G CA 0.802 45.954 45.100 0.086 0.000 0.763 116 G HN 0.341 nan 8.290 nan 0.000 0.554 117 G N 0.768 109.635 108.800 0.111 0.000 2.924 117 G HA2 0.409 4.369 3.960 0.000 0.000 0.273 117 G HA3 0.409 4.369 3.960 0.000 0.000 0.273 117 G C 0.259 175.167 174.900 0.014 0.000 0.734 117 G CA -0.604 44.556 45.100 0.100 0.000 2.065 117 G HN 0.353 nan 8.290 nan 0.000 0.580 118 L N 0.625 121.866 121.223 0.029 0.000 2.514 118 L HA 0.097 4.437 4.340 0.000 0.000 0.280 118 L C 1.512 178.312 176.870 -0.117 0.000 1.223 118 L CA -0.285 54.533 54.840 -0.037 0.000 0.864 118 L CB 0.486 42.544 42.059 -0.001 0.000 1.118 118 L HN 0.397 nan 8.230 nan 0.000 0.494 119 R N 2.020 122.473 120.500 -0.079 0.000 2.484 119 R HA 0.122 4.462 4.340 0.000 0.000 0.293 119 R C 0.981 177.224 176.300 -0.094 0.000 1.023 119 R CA 0.963 57.011 56.100 -0.085 0.000 1.037 119 R CB 0.144 30.409 30.300 -0.058 0.000 0.951 119 R HN 0.914 nan 8.270 nan 0.000 0.418 120 G N 2.055 110.802 108.800 -0.088 0.000 2.179 120 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 120 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 120 G C 0.018 174.856 174.900 -0.102 0.000 0.977 120 G CA 0.154 45.219 45.100 -0.058 0.000 0.641 120 G HN 0.911 nan 8.290 nan 0.000 0.533 121 A N 0.394 123.070 122.820 -0.240 0.000 2.340 121 A HA 0.768 5.088 4.320 0.000 0.000 0.268 121 A C 1.688 179.093 177.584 -0.298 0.000 1.100 121 A CA 1.079 52.801 52.037 -0.525 0.000 0.803 121 A CB 0.668 18.860 19.000 -1.345 0.000 1.043 121 A HN 1.587 nan 8.150 nan 0.000 0.488 122 S N 0.678 116.229 115.700 -0.247 0.000 2.447 122 S HA -0.125 4.345 4.470 0.000 0.000 0.233 122 S C 0.741 175.401 174.600 0.100 0.000 1.006 122 S CA 1.519 59.692 58.200 -0.045 0.000 0.957 122 S CB -0.595 62.597 63.200 -0.013 0.000 0.773 122 S HN 1.191 nan 8.310 nan 0.000 0.507 123 F N 2.092 122.131 119.950 0.148 0.000 2.684 123 F HA 0.521 5.048 4.527 0.000 0.000 0.298 123 F C 0.337 176.223 175.800 0.143 0.000 1.120 123 F CA -1.621 56.463 58.000 0.140 0.000 1.332 123 F CB -0.866 38.181 39.000 0.078 0.000 0.986 123 F HN 0.271 nan 8.300 nan 0.000 0.524 127 D N 1.791 122.260 120.400 0.115 0.000 2.541 127 D HA 0.096 4.736 4.640 0.000 0.000 0.231 127 D C 0.301 176.627 176.300 0.043 0.000 1.163 127 D CA 0.055 54.093 54.000 0.064 0.000 1.077 127 D CB 0.098 40.904 40.800 0.010 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.146 121.693 120.500 0.078 0.000 2.694 128 R HA 0.065 4.405 4.340 0.000 0.000 0.268 128 R C 0.013 176.339 176.300 0.043 0.000 1.061 128 R CA -0.121 56.051 56.100 0.119 0.000 1.133 128 R CB 0.496 30.851 30.300 0.092 0.000 1.020 128 R HN 0.310 nan 8.270 nan 0.000 0.475 129 Y N 1.051 121.371 120.300 0.033 0.000 2.585 129 Y HA 0.013 4.563 4.550 0.000 0.000 0.354 129 Y C 1.335 177.251 175.900 0.028 0.000 1.024 129 Y CA 0.110 58.232 58.100 0.037 0.000 1.321 129 Y CB 0.622 39.107 38.460 0.042 0.000 1.151 129 Y HN 0.685 nan 8.280 nan 0.000 0.525 130 T N -2.011 112.566 114.554 0.038 0.000 3.044 130 T HA 0.338 4.688 4.350 0.000 0.000 0.260 130 T C 1.054 175.756 174.700 0.004 0.000 1.019 130 T CA 0.286 62.402 62.100 0.026 0.000 0.921 130 T CB 0.336 69.207 68.868 0.004 0.000 1.053 130 T HN 0.633 nan 8.240 nan 0.000 0.533 131 G N 0.217 109.022 108.800 0.008 0.000 3.434 131 G HA2 0.507 4.467 3.960 0.000 0.000 0.197 131 G HA3 0.507 4.467 3.960 0.000 0.000 0.197 131 G C -0.951 173.953 174.900 0.006 0.000 1.559 131 G CA -0.903 44.180 45.100 -0.029 0.000 0.852 131 G HN 0.267 nan 8.290 nan 0.000 0.682 132 Y N 1.927 122.250 120.300 0.037 0.000 2.578 132 Y HA 0.263 4.813 4.550 0.000 0.000 0.339 132 Y C 0.714 176.658 175.900 0.074 0.000 1.231 132 Y CA 0.189 58.314 58.100 0.042 0.000 1.461 132 Y CB 0.652 39.135 38.460 0.038 0.000 1.323 132 Y HN 0.576 nan 8.280 nan 0.000 0.590 133 N N -1.296 117.560 118.700 0.260 0.000 2.380 133 N HA 0.295 5.035 4.740 0.000 0.000 0.290 133 N C -0.044 175.537 175.510 0.118 0.000 1.236 133 N CA -0.838 52.313 53.050 0.168 0.000 0.780 133 N CB 0.762 39.316 38.487 0.111 0.000 1.438 133 N HN 0.259 nan 8.380 nan 0.000 0.491 134 V N 0.035 119.989 119.914 0.065 0.000 2.324 134 V HA -0.277 3.843 4.120 0.000 0.000 0.250 134 V C 2.434 178.529 176.094 0.002 0.000 1.060 134 V CA 2.523 64.833 62.300 0.016 0.000 1.042 134 V CB -0.936 30.881 31.823 -0.011 0.000 0.650 134 V HN 0.884 nan 8.190 nan 0.000 0.450 135 S N 0.440 116.145 115.700 0.009 0.000 2.359 135 S HA -0.167 4.303 4.470 0.000 0.000 0.223 135 S C 1.518 176.118 174.600 0.001 0.000 1.039 135 S CA 1.649 59.847 58.200 -0.003 0.000 1.042 135 S CB -0.471 62.729 63.200 0.000 0.000 0.915 135 S HN 0.846 nan 8.310 nan 0.000 0.439 139 D N 0.814 121.172 120.400 -0.070 0.000 2.117 139 D HA -0.212 4.428 4.640 0.000 0.000 0.197 139 D C 1.950 178.180 176.300 -0.117 0.000 0.987 139 D CA 1.959 55.914 54.000 -0.075 0.000 0.829 139 D CB 0.162 40.925 40.800 -0.061 0.000 0.961 139 D HN 0.256 nan 8.370 nan 0.000 0.460 140 R N -0.949 119.440 120.500 -0.184 0.000 2.153 140 R HA 0.218 4.558 4.340 0.000 0.000 0.218 140 R C 1.387 177.518 176.300 -0.282 0.000 1.072 140 R CA 1.148 57.025 56.100 -0.372 0.000 0.990 140 R CB 0.073 30.005 30.300 -0.613 0.000 0.889 140 R HN 0.276 nan 8.270 nan 0.000 0.452 141 G N -0.156 108.558 108.800 -0.145 0.000 2.134 141 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 141 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 141 G C 0.036 174.943 174.900 0.013 0.000 0.993 141 G CA 0.077 45.156 45.100 -0.035 0.000 0.669 141 G HN 0.464 nan 8.290 nan 0.000 0.519 142 V N -1.739 118.143 119.914 -0.054 0.000 2.843 142 V HA 0.574 4.694 4.120 0.000 0.000 0.305 142 V C 1.058 177.130 176.094 -0.038 0.000 1.065 142 V CA 1.101 63.384 62.300 -0.028 0.000 1.116 142 V CB 1.098 32.797 31.823 -0.207 0.000 0.968 142 V HN 0.184 nan 8.190 nan 0.000 0.487 143 D N 2.081 122.480 120.400 -0.001 0.000 2.346 143 D HA 0.252 4.892 4.640 0.000 0.000 0.206 143 D C -0.327 175.955 176.300 -0.030 0.000 1.001 143 D CA 0.798 54.790 54.000 -0.013 0.000 0.871 143 D CB 0.169 40.982 40.800 0.022 0.000 0.943 143 D HN 0.493 nan 8.370 nan 0.000 0.518 144 F N 0.118 119.979 119.950 -0.149 0.000 2.619 144 F HA 0.619 5.146 4.527 0.000 0.000 0.308 144 F C -1.296 174.406 175.800 -0.163 0.000 1.097 144 F CA -1.612 56.283 58.000 -0.175 0.000 0.953 144 F CB 1.619 40.480 39.000 -0.231 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.368 126.359 122.820 0.284 0.000 2.340 145 A HA 0.831 5.151 4.320 0.000 0.000 0.331 145 A C -1.350 176.332 177.584 0.163 0.000 1.140 145 A CA -0.657 51.462 52.037 0.136 0.000 0.801 145 A CB 1.558 20.616 19.000 0.096 0.000 1.234 145 A HN 0.689 nan 8.150 nan 0.000 0.469 146 K N 0.140 120.586 120.400 0.077 0.000 2.464 146 K HA 0.779 5.099 4.320 0.000 0.000 0.253 146 K C -1.107 175.523 176.600 0.050 0.000 0.933 146 K CA -0.055 56.254 56.287 0.037 0.000 0.801 146 K CB 1.864 34.329 32.500 -0.059 0.000 1.271 146 K HN 0.467 nan 8.250 nan 0.000 0.430 147 T N 2.991 117.576 114.554 0.052 0.000 2.909 147 T HA 0.400 4.750 4.350 0.000 0.000 0.299 147 T C -1.428 173.279 174.700 0.012 0.000 1.073 147 T CA -0.830 61.294 62.100 0.040 0.000 0.999 147 T CB 0.990 69.948 68.868 0.150 0.000 1.098 147 T HN 0.578 nan 8.240 nan 0.000 0.477 148 L N 3.155 124.363 121.223 -0.024 0.000 2.287 148 L HA 0.645 4.985 4.340 0.000 0.000 0.287 148 L C -1.125 175.767 176.870 0.036 0.000 1.022 148 L CA -0.687 54.159 54.840 0.010 0.000 0.814 148 L CB 0.934 42.987 42.059 -0.010 0.000 1.217 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.702 125.656 119.914 0.067 0.000 2.266 149 V HA 0.384 4.504 4.120 0.000 0.000 0.266 149 V C 0.172 176.324 176.094 0.097 0.000 1.036 149 V CA -0.606 61.739 62.300 0.076 0.000 0.828 149 V CB 0.826 32.690 31.823 0.068 0.000 1.081 149 V HN 0.719 nan 8.190 nan 0.000 0.449 150 R N 3.480 124.037 120.500 0.096 0.000 2.265 150 R HA 0.601 4.941 4.340 0.000 0.000 0.314 150 R C -0.635 175.698 176.300 0.055 0.000 1.053 150 R CA -0.264 55.895 56.100 0.098 0.000 0.931 150 R CB 1.406 31.723 30.300 0.028 0.000 1.024 150 R HN 0.557 nan 8.270 nan 0.000 0.457 151 I N 2.813 123.419 120.570 0.060 0.000 2.337 151 I HA 0.158 4.328 4.170 0.000 0.000 0.285 151 I C -0.229 175.901 176.117 0.021 0.000 1.041 151 I CA -0.261 61.065 61.300 0.042 0.000 1.199 151 I CB 1.186 39.214 38.000 0.047 0.000 1.370 151 I HN 0.553 nan 8.210 nan 0.000 0.470 152 N N 6.208 124.916 118.700 0.013 0.000 2.546 152 N HA 0.324 5.064 4.740 0.000 0.000 0.238 152 N C 1.019 176.561 175.510 0.052 0.000 0.984 152 N CA -0.483 52.570 53.050 0.005 0.000 0.935 152 N CB 0.923 39.385 38.487 -0.042 0.000 1.122 152 N HN 0.611 nan 8.380 nan 0.000 0.510 153 L N 1.796 123.049 121.223 0.050 0.000 2.263 153 L HA -0.161 4.179 4.340 0.000 0.000 0.216 153 L C 1.962 178.877 176.870 0.075 0.000 1.111 153 L CA 1.002 55.876 54.840 0.057 0.000 0.773 153 L CB -0.372 41.715 42.059 0.046 0.000 0.906 153 L HN 0.609 nan 8.230 nan 0.000 0.439 154 S N -3.204 112.559 115.700 0.106 0.000 2.557 154 S HA 0.056 4.526 4.470 0.000 0.000 0.223 154 S C 0.392 175.089 174.600 0.161 0.000 0.969 154 S CA -0.529 57.746 58.200 0.125 0.000 0.927 154 S CB 0.048 63.333 63.200 0.142 0.000 0.806 154 S HN 0.232 nan 8.310 nan 0.000 0.489 155 D N 1.206 121.716 120.400 0.182 0.000 2.440 155 D HA 0.580 5.220 4.640 0.000 0.000 0.239 155 D C 0.952 177.338 176.300 0.143 0.000 1.084 155 D CA -0.215 53.916 54.000 0.217 0.000 0.843 155 D CB 1.803 42.824 40.800 0.368 0.000 1.097 155 D HN 0.125 nan 8.370 nan 0.000 0.531 156 A N 3.085 125.972 122.820 0.112 0.000 2.084 156 A HA -0.095 4.225 4.320 0.000 0.000 0.221 156 A C 1.966 179.604 177.584 0.090 0.000 1.161 156 A CA 1.807 53.894 52.037 0.083 0.000 0.653 156 A CB -0.490 18.549 19.000 0.064 0.000 0.802 156 A HN 0.637 nan 8.150 nan 0.000 0.457 157 G N -1.268 107.604 108.800 0.121 0.000 2.470 157 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 157 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 157 G C 1.444 176.404 174.900 0.101 0.000 1.121 157 G CA 1.504 46.678 45.100 0.123 0.000 0.766 157 G HN 0.444 nan 8.290 nan 0.000 0.553 158 T N 1.518 116.128 114.554 0.093 0.000 2.788 158 T HA 0.023 4.373 4.350 0.000 0.000 0.268 158 T C 2.819 177.554 174.700 0.058 0.000 1.044 158 T CA 1.313 63.456 62.100 0.072 0.000 1.139 158 T CB -0.312 68.594 68.868 0.063 0.000 0.867 158 T HN 0.397 nan 8.240 nan 0.000 0.454 159 A N 2.681 125.532 122.820 0.052 0.000 1.849 159 A HA -0.104 4.216 4.320 0.000 0.000 0.217 159 A C 0.473 178.070 177.584 0.022 0.000 1.202 159 A CA 1.707 53.765 52.037 0.034 0.000 0.629 159 A CB -1.707 17.313 19.000 0.033 0.000 0.834 159 A HN 0.424 nan 8.150 nan 0.000 0.447 160 P HA -0.099 nan 4.420 nan 0.000 0.222 160 P C 1.166 178.480 177.300 0.025 0.000 1.147 160 P CA 1.712 64.821 63.100 0.015 0.000 0.790 160 P CB -0.380 31.338 31.700 0.032 0.000 0.780 161 T N 0.403 114.994 114.554 0.062 0.000 2.857 161 T HA 0.001 4.351 4.350 0.000 0.000 0.266 161 T C 1.964 176.711 174.700 0.078 0.000 1.048 161 T CA 0.817 62.980 62.100 0.105 0.000 1.139 161 T CB -0.632 68.300 68.868 0.106 0.000 0.874 161 T HN 0.069 nan 8.240 nan 0.000 0.455 162 L N 0.741 121.986 121.223 0.037 0.000 2.017 162 L HA -0.086 4.254 4.340 0.000 0.000 0.208 162 L C 2.789 179.634 176.870 -0.042 0.000 1.073 162 L CA 1.512 56.362 54.840 0.017 0.000 0.745 162 L CB -0.470 41.598 42.059 0.015 0.000 0.894 162 L HN 0.320 nan 8.230 nan 0.000 0.432 163 E N 0.326 120.467 120.200 -0.098 0.000 2.072 163 E HA -0.222 4.128 4.350 0.000 0.000 0.191 163 E C 2.200 178.515 176.600 -0.475 0.000 0.985 163 E CA 1.145 57.392 56.400 -0.255 0.000 0.801 163 E CB 0.015 29.573 29.700 -0.237 0.000 0.750 163 E HN 0.439 nan 8.360 nan 0.000 0.452 164 A N 0.067 122.704 122.820 -0.305 0.000 1.930 164 A HA -0.126 4.194 4.320 0.000 0.000 0.217 164 A C 2.339 179.686 177.584 -0.395 0.000 1.175 164 A CA 1.783 53.596 52.037 -0.374 0.000 0.627 164 A CB -0.744 18.151 19.000 -0.175 0.000 0.815 164 A HN 0.310 nan 8.150 nan 0.000 0.443 165 T N 0.202 114.691 114.554 -0.109 0.000 2.777 165 T HA 0.020 4.370 4.350 0.000 0.000 0.266 165 T C 2.228 176.921 174.700 -0.013 0.000 1.040 165 T CA 1.386 63.506 62.100 0.033 0.000 1.141 165 T CB -0.376 68.576 68.868 0.140 0.000 0.868 165 T HN 0.580 nan 8.240 nan 0.000 0.444 166 A N 1.381 124.177 122.820 -0.040 0.000 1.902 166 A HA -0.186 4.134 4.320 0.000 0.000 0.217 166 A C 2.047 179.697 177.584 0.111 0.000 1.181 166 A CA 1.632 53.686 52.037 0.028 0.000 0.623 166 A CB -0.804 18.209 19.000 0.020 0.000 0.818 166 A HN 0.480 nan 8.150 nan 0.000 0.443 167 H N -0.143 118.873 119.070 -0.090 0.000 2.389 167 H HA 0.061 4.617 4.556 0.000 0.000 0.299 167 H C 2.481 177.736 175.328 -0.121 0.000 1.081 167 H CA 1.008 56.991 56.048 -0.108 0.000 1.345 167 H CB -0.778 28.898 29.762 -0.143 0.000 1.393 167 H HN 0.500 nan 8.280 nan 0.000 0.520 168 A N 0.460 123.249 122.820 -0.052 0.000 1.902 168 A HA -0.130 4.190 4.320 0.000 0.000 0.217 168 A C 2.737 180.336 177.584 0.026 0.000 1.181 168 A CA 1.800 53.806 52.037 -0.051 0.000 0.623 168 A CB -0.861 18.106 19.000 -0.054 0.000 0.818 168 A HN 0.247 nan 8.150 nan 0.000 0.443 169 V N 0.784 120.727 119.914 0.049 0.000 2.427 169 V HA -0.297 3.823 4.120 0.000 0.000 0.248 169 V C 2.159 178.277 176.094 0.041 0.000 1.051 169 V CA 2.129 64.468 62.300 0.066 0.000 1.048 169 V CB -1.228 30.644 31.823 0.081 0.000 0.666 169 V HN 0.637 nan 8.190 nan 0.000 0.456 170 N N 0.005 118.725 118.700 0.034 0.000 2.036 170 N HA -0.243 4.497 4.740 0.000 0.000 0.195 170 N C 1.868 177.364 175.510 -0.022 0.000 1.037 170 N CA 1.771 54.824 53.050 0.006 0.000 0.855 170 N CB -0.170 38.309 38.487 -0.013 0.000 1.033 170 N HN 0.598 nan 8.380 nan 0.000 0.423 171 E N 0.685 120.867 120.200 -0.029 0.000 2.077 171 E HA -0.150 4.200 4.350 0.000 0.000 0.193 171 E C 2.156 178.721 176.600 -0.058 0.000 0.989 171 E CA 0.927 57.300 56.400 -0.045 0.000 0.800 171 E CB -0.100 29.578 29.700 -0.037 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.637 124.434 122.820 -0.038 0.000 1.877 172 A HA -0.141 4.179 4.320 0.000 0.000 0.216 172 A C 2.412 179.904 177.584 -0.154 0.000 1.186 172 A CA 1.810 53.808 52.037 -0.066 0.000 0.620 172 A CB -0.702 18.299 19.000 0.000 0.000 0.822 172 A HN 0.295 nan 8.150 nan 0.000 0.443 173 A N -0.138 122.624 122.820 -0.097 0.000 1.877 173 A HA 0.153 4.473 4.320 0.000 0.000 0.216 173 A C 2.509 179.955 177.584 -0.230 0.000 1.186 173 A CA 2.158 54.109 52.037 -0.144 0.000 0.620 173 A CB -1.103 17.920 19.000 0.038 0.000 0.822 173 A HN 1.151 nan 8.150 nan 0.000 0.443 174 A N -0.563 122.179 122.820 -0.131 0.000 2.024 174 A HA 0.198 4.518 4.320 0.000 0.000 0.220 174 A C 2.171 179.661 177.584 -0.156 0.000 1.164 174 A CA 1.895 53.863 52.037 -0.115 0.000 0.643 174 A CB -0.631 18.324 19.000 -0.075 0.000 0.806 174 A HN 1.131 nan 8.150 nan 0.000 0.451 175 A N -2.037 120.667 122.820 -0.195 0.000 2.308 175 A HA 0.334 4.654 4.320 0.000 0.000 0.217 175 A C 0.847 178.253 177.584 -0.297 0.000 1.216 175 A CA 0.620 52.542 52.037 -0.191 0.000 0.864 175 A CB -0.306 18.608 19.000 -0.143 0.000 0.902 175 A HN 0.526 nan 8.150 nan 0.000 0.499 176 Q N -1.933 117.544 119.800 -0.539 0.000 2.475 176 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 176 Q C -0.565 175.023 176.000 -0.686 0.000 1.234 176 Q CA 0.644 55.852 55.803 -0.991 0.000 0.873 176 Q CB -1.718 26.751 28.738 -0.448 0.000 1.256 176 Q HN 0.551 nan 8.270 nan 0.000 0.475 177 L N 0.301 121.221 121.223 -0.506 0.000 2.280 177 L HA 0.495 4.835 4.340 0.000 0.000 0.287 177 L C -2.393 174.378 176.870 -0.165 0.000 1.023 177 L CA -1.845 52.843 54.840 -0.252 0.000 0.819 177 L CB 1.120 43.075 42.059 -0.172 0.000 1.212 177 L HN -0.236 nan 8.230 nan 0.000 0.420 178 P HA 0.140 nan 4.420 nan 0.000 0.264 178 P C -0.631 176.541 177.300 -0.213 0.000 1.183 178 P CA 0.481 63.398 63.100 -0.304 0.000 0.763 178 P CB 0.620 31.611 31.700 -1.182 0.000 0.807 182 E N 5.514 125.700 120.200 -0.022 0.000 2.070 182 E HA 0.383 4.733 4.350 0.000 0.000 0.261 182 E C -2.496 174.020 176.600 -0.140 0.000 0.926 182 E CA -1.611 54.725 56.400 -0.106 0.000 0.760 182 E CB 1.399 31.067 29.700 -0.053 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.401 nan 4.420 nan 0.000 0.282 183 P C -0.921 176.140 177.300 -0.399 0.000 1.259 183 P CA -0.361 62.630 63.100 -0.183 0.000 0.826 183 P CB 1.208 32.837 31.700 -0.118 0.000 1.064 187 N N -0.531 118.064 118.700 -0.175 0.000 2.357 187 N HA 0.575 5.315 4.740 0.000 0.000 0.284 187 N C -1.883 173.520 175.510 -0.179 0.000 1.236 187 N CA -0.672 52.308 53.050 -0.117 0.000 0.774 187 N CB 0.996 39.472 38.487 -0.019 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 1.003 122.295 121.300 -0.014 0.000 2.331 188 W HA 0.539 5.199 4.660 0.000 0.000 0.306 188 W C -0.728 175.780 176.519 -0.018 0.000 1.162 188 W CA -0.469 56.864 57.345 -0.020 0.000 1.232 188 W CB 0.852 30.303 29.460 -0.015 0.000 1.235 188 W HN 0.011 nan 8.180 nan 0.000 0.479 189 V N 5.608 125.647 119.914 0.208 0.000 2.447 189 V HA 0.192 4.312 4.120 0.000 0.000 0.292 189 V C -0.283 175.879 176.094 0.113 0.000 1.021 189 V CA -1.304 61.067 62.300 0.119 0.000 0.850 189 V CB 1.221 33.073 31.823 0.048 0.000 1.005 189 V HN 0.725 nan 8.190 nan 0.000 0.426 190 N N 3.746 122.504 118.700 0.096 0.000 2.758 190 N HA -0.198 4.542 4.740 0.000 0.000 0.248 190 N C 1.156 176.720 175.510 0.089 0.000 1.076 190 N CA 1.385 54.476 53.050 0.067 0.000 0.696 190 N CB -1.123 37.390 38.487 0.043 0.000 0.979 190 N HN 1.609 nan 8.380 nan 0.000 0.550 191 G N -1.269 107.612 108.800 0.134 0.000 2.168 191 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 191 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 191 G C -0.017 175.082 174.900 0.332 0.000 0.977 191 G CA 1.161 46.348 45.100 0.145 0.000 0.659 191 G HN 0.595 nan 8.290 nan 0.000 0.533 192 K N -0.663 119.940 120.400 0.338 0.000 2.385 192 K HA 0.648 4.968 4.320 0.000 0.000 0.248 192 K C -0.354 176.253 176.600 0.011 0.000 0.955 192 K CA -1.044 55.368 56.287 0.208 0.000 0.816 192 K CB 2.926 35.463 32.500 0.062 0.000 1.250 192 K HN 0.000 nan 8.250 nan 0.000 0.434 193 V N 2.615 122.352 119.914 -0.296 0.000 2.432 193 V HA 0.190 4.310 4.120 0.000 0.000 0.271 193 V C -0.244 175.664 176.094 -0.310 0.000 1.046 193 V CA -0.595 61.380 62.300 -0.542 0.000 0.945 193 V CB 0.947 32.350 31.823 -0.700 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.798 122.555 119.914 -0.262 0.000 2.487 194 V HA 0.643 4.763 4.120 0.000 0.000 0.298 194 V C -0.232 175.734 176.094 -0.213 0.000 1.028 194 V CA -1.049 61.132 62.300 -0.197 0.000 0.860 194 V CB 1.775 33.529 31.823 -0.115 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.427 195 N N 3.088 121.626 118.700 -0.270 0.000 2.520 195 N HA 0.181 4.921 4.740 0.000 0.000 0.273 195 N C -0.471 174.969 175.510 -0.117 0.000 1.155 195 N CA -0.008 52.873 53.050 -0.282 0.000 0.967 195 N CB 1.163 39.244 38.487 -0.676 0.000 1.092 195 N HN 0.895 nan 8.380 nan 0.000 0.457 196 D N 2.489 122.876 120.400 -0.022 0.000 2.365 196 D HA 0.091 4.731 4.640 0.000 0.000 0.237 196 D C 0.498 176.846 176.300 0.080 0.000 1.190 196 D CA -0.218 53.795 54.000 0.022 0.000 0.867 196 D CB 0.436 41.253 40.800 0.030 0.000 1.050 196 D HN 0.416 nan 8.370 nan 0.000 0.491 197 L N 2.825 124.088 121.223 0.066 0.000 2.653 197 L HA 0.049 4.389 4.340 0.000 0.000 0.232 197 L C 1.094 178.008 176.870 0.073 0.000 1.169 197 L CA -0.232 54.668 54.840 0.101 0.000 0.951 197 L CB -0.377 41.737 42.059 0.091 0.000 1.181 197 L HN 0.278 nan 8.230 nan 0.000 0.460 198 S N -1.966 113.767 115.700 0.055 0.000 2.576 198 S HA 0.070 4.540 4.470 0.000 0.000 0.276 198 S C 1.353 175.979 174.600 0.043 0.000 1.339 198 S CA -0.367 57.858 58.200 0.042 0.000 1.039 198 S CB 1.327 64.546 63.200 0.032 0.000 0.902 198 S HN 0.176 nan 8.310 nan 0.000 0.516 199 T N 1.943 116.519 114.554 0.036 0.000 2.653 199 T HA -0.172 4.178 4.350 0.000 0.000 0.268 199 T C 1.159 175.875 174.700 0.026 0.000 1.035 199 T CA 2.014 64.133 62.100 0.032 0.000 1.154 199 T CB -0.643 68.242 68.868 0.028 0.000 0.862 199 T HN 0.723 nan 8.240 nan 0.000 0.441 200 D N 0.978 121.392 120.400 0.024 0.000 2.178 200 D HA 0.016 4.656 4.640 0.000 0.000 0.202 200 D C 2.351 178.665 176.300 0.023 0.000 0.974 200 D CA 1.094 55.106 54.000 0.020 0.000 0.841 200 D CB -0.288 40.524 40.800 0.019 0.000 0.953 200 D HN 0.442 nan 8.370 nan 0.000 0.478 201 A N 0.712 123.551 122.820 0.032 0.000 1.898 201 A HA -0.103 4.217 4.320 0.000 0.000 0.216 201 A C 2.547 180.154 177.584 0.039 0.000 1.181 201 A CA 0.921 52.982 52.037 0.039 0.000 0.620 201 A CB -0.670 18.361 19.000 0.052 0.000 0.819 201 A HN 0.120 nan 8.150 nan 0.000 0.442 202 V N 0.359 120.295 119.914 0.037 0.000 2.343 202 V HA -0.283 3.837 4.120 0.000 0.000 0.247 202 V C 2.420 178.507 176.094 -0.010 0.000 1.051 202 V CA 2.053 64.358 62.300 0.009 0.000 1.036 202 V CB -0.716 31.110 31.823 0.006 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.372 120.198 120.570 0.000 0.000 2.226 203 I HA -0.319 3.852 4.170 0.000 0.000 0.245 203 I C 2.678 178.793 176.117 -0.003 0.000 1.100 203 I CA 1.892 63.189 61.300 -0.005 0.000 1.374 203 I CB -0.372 37.629 38.000 0.002 0.000 1.057 203 I HN 0.387 nan 8.210 nan 0.000 0.413 204 Q N 0.665 120.469 119.800 0.006 0.000 2.124 204 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 204 Q C 2.338 178.342 176.000 0.007 0.000 0.977 204 Q CA 2.190 57.998 55.803 0.009 0.000 0.850 204 Q CB 0.022 28.770 28.738 0.017 0.000 0.901 204 Q HN 0.602 nan 8.270 nan 0.000 0.429 205 S N -1.040 114.663 115.700 0.005 0.000 2.402 205 S HA -0.089 4.381 4.470 0.000 0.000 0.229 205 S C 1.918 176.507 174.600 -0.018 0.000 1.021 205 S CA 1.153 59.352 58.200 -0.001 0.000 0.974 205 S CB -0.458 62.738 63.200 -0.008 0.000 0.800 205 S HN 0.232 nan 8.310 nan 0.000 0.484 206 V N 2.534 122.431 119.914 -0.028 0.000 2.358 206 V HA -0.045 4.075 4.120 0.000 0.000 0.246 206 V C 3.169 179.255 176.094 -0.013 0.000 1.047 206 V CA 1.550 63.832 62.300 -0.030 0.000 1.035 206 V CB -1.489 30.313 31.823 -0.036 0.000 0.658 206 V HN 0.660 nan 8.190 nan 0.000 0.452 207 A N -0.201 122.615 122.820 -0.008 0.000 1.978 207 A HA -0.167 4.154 4.320 0.000 0.000 0.220 207 A C 2.173 179.760 177.584 0.004 0.000 1.170 207 A CA 1.876 53.912 52.037 -0.002 0.000 0.636 207 A CB -0.485 18.515 19.000 -0.000 0.000 0.810 207 A HN 0.531 nan 8.150 nan 0.000 0.448 208 I N -0.743 119.831 120.570 0.007 0.000 2.235 208 I HA -0.168 4.002 4.170 0.000 0.000 0.241 208 I C 2.987 179.114 176.117 0.017 0.000 1.085 208 I CA 0.881 62.189 61.300 0.014 0.000 1.378 208 I CB -0.400 37.610 38.000 0.018 0.000 1.076 208 I HN 0.326 nan 8.210 nan 0.000 0.415 209 A N 0.961 123.790 122.820 0.014 0.000 1.908 209 A HA -0.208 4.112 4.320 0.000 0.000 0.218 209 A C 2.528 180.129 177.584 0.028 0.000 1.181 209 A CA 1.967 54.017 52.037 0.023 0.000 0.627 209 A CB -0.941 18.066 19.000 0.012 0.000 0.818 209 A HN 0.436 nan 8.150 nan 0.000 0.445 210 A N -0.687 122.143 122.820 0.017 0.000 1.978 210 A HA 0.071 4.391 4.320 0.000 0.000 0.220 210 A C 2.197 179.795 177.584 0.023 0.000 1.170 210 A CA 1.849 53.897 52.037 0.018 0.000 0.636 210 A CB -1.136 17.866 19.000 0.002 0.000 0.810 210 A HN 0.859 nan 8.150 nan 0.000 0.448 211 G N -1.112 107.701 108.800 0.021 0.000 2.920 211 G HA2 0.350 4.310 3.960 0.000 0.000 0.208 211 G HA3 0.350 4.310 3.960 0.000 0.000 0.208 211 G C 0.406 175.324 174.900 0.030 0.000 1.159 211 G CA -0.300 44.814 45.100 0.022 0.000 0.784 211 G HN 0.397 nan 8.290 nan 0.000 0.535 212 L N 1.086 122.331 121.223 0.037 0.000 2.290 212 L HA 0.589 4.929 4.340 0.000 0.000 0.284 212 L C 0.822 177.724 176.870 0.053 0.000 1.078 212 L CA 0.251 55.117 54.840 0.042 0.000 0.815 212 L CB 0.902 42.988 42.059 0.046 0.000 1.162 212 L HN 0.261 nan 8.230 nan 0.000 0.435 213 G N 2.595 111.428 108.800 0.055 0.000 2.515 213 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 213 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 213 G C -0.196 174.736 174.900 0.052 0.000 1.274 213 G CA -0.139 44.998 45.100 0.061 0.000 0.874 213 G HN 0.920 nan 8.290 nan 0.000 0.631 214 N N -0.584 118.144 118.700 0.046 0.000 2.270 214 N HA 0.286 5.026 4.740 0.000 0.000 0.198 214 N C -0.189 175.343 175.510 0.036 0.000 1.117 214 N CA 0.206 53.276 53.050 0.035 0.000 0.845 214 N CB 0.823 39.323 38.487 0.023 0.000 0.980 214 N HN 0.557 nan 8.380 nan 0.000 0.486 215 D N 0.049 120.479 120.400 0.049 0.000 2.419 215 D HA 0.079 4.719 4.640 0.000 0.000 0.219 215 D C -1.498 174.852 176.300 0.084 0.000 1.349 215 D CA -0.339 53.699 54.000 0.063 0.000 0.964 215 D CB 1.651 42.493 40.800 0.070 0.000 1.463 215 D HN -0.090 nan 8.370 nan 0.000 0.573 216 S N 1.593 117.334 115.700 0.069 0.000 2.460 216 S HA 0.168 4.638 4.470 0.000 0.000 0.211 216 S C 1.040 175.672 174.600 0.054 0.000 1.312 216 S CA -0.102 58.142 58.200 0.072 0.000 1.256 216 S CB -0.092 63.136 63.200 0.047 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.154 115.598 115.700 0.086 0.000 2.539 217 S HA 0.242 4.712 4.470 0.000 0.000 0.221 217 S C 0.478 174.990 174.600 -0.146 0.000 0.987 217 S CA -0.134 58.054 58.200 -0.020 0.000 0.929 217 S CB -0.148 63.048 63.200 -0.007 0.000 0.832 217 S HN 0.550 nan 8.310 nan 0.000 0.492 218 Y N 2.596 122.930 120.300 0.056 0.000 2.641 218 Y HA 0.339 4.889 4.550 0.000 0.000 0.248 218 Y C 0.868 176.892 175.900 0.206 0.000 1.170 218 Y CA -0.447 57.714 58.100 0.101 0.000 1.201 218 Y CB 0.825 39.311 38.460 0.043 0.000 1.232 218 Y HN 0.385 nan 8.280 nan 0.000 0.537 219 T N -2.113 112.602 114.554 0.269 0.000 2.799 219 T HA 0.405 4.755 4.350 0.000 0.000 0.286 219 T C -0.492 174.409 174.700 0.334 0.000 0.973 219 T CA -0.323 61.964 62.100 0.311 0.000 1.035 219 T CB 0.982 69.963 68.868 0.188 0.000 0.932 219 T HN 0.133 nan 8.240 nan 0.000 0.469 223 L N 4.110 125.255 121.223 -0.130 0.000 2.322 223 L HA 0.709 5.049 4.340 0.000 0.000 0.269 223 L C -2.168 174.626 176.870 -0.128 0.000 1.012 223 L CA -2.292 52.443 54.840 -0.176 0.000 0.815 223 L CB 1.764 43.749 42.059 -0.125 0.000 1.295 223 L HN 0.455 nan 8.230 nan 0.000 0.438 224 P HA 0.160 nan 4.420 nan 0.000 0.288 224 P C -0.752 176.573 177.300 0.041 0.000 1.267 224 P CA -0.414 62.701 63.100 0.026 0.000 0.815 224 P CB 1.785 33.578 31.700 0.154 0.000 0.989 225 V N 4.179 124.141 119.914 0.081 0.000 2.421 225 V HA 0.081 4.201 4.120 0.000 0.000 0.271 225 V C 0.921 177.088 176.094 0.122 0.000 1.031 225 V CA 0.406 62.776 62.300 0.117 0.000 1.032 225 V CB 0.411 32.371 31.823 0.227 0.000 1.009 225 V HN 0.324 nan 8.190 nan 0.000 0.477 226 V N 3.450 123.421 119.914 0.095 0.000 3.181 226 V HA 0.440 4.560 4.120 0.000 0.000 0.314 226 V C 0.043 176.184 176.094 0.078 0.000 1.173 226 V CA -1.073 61.278 62.300 0.084 0.000 1.052 226 V CB 2.297 34.163 31.823 0.072 0.000 1.123 226 V HN 0.816 nan 8.190 nan 0.000 0.454 227 E N 0.997 121.234 120.200 0.062 0.000 2.442 227 E HA 0.194 4.544 4.350 0.000 0.000 0.262 227 E C 0.099 176.730 176.600 0.052 0.000 1.004 227 E CA 0.882 57.313 56.400 0.050 0.000 0.928 227 E CB 0.032 29.754 29.700 0.036 0.000 0.937 227 E HN 0.583 nan 8.360 nan 0.000 0.446 231 R N 0.585 121.099 120.500 0.024 0.000 2.175 231 R HA 0.232 4.572 4.340 0.000 0.000 0.202 231 R C 0.776 177.079 176.300 0.006 0.000 1.018 231 R CA 0.517 56.626 56.100 0.015 0.000 1.029 231 R CB 0.584 30.896 30.300 0.021 0.000 0.959 231 R HN -0.055 nan 8.270 nan 0.000 0.480 235 S N 0.491 116.177 115.700 -0.024 0.000 2.425 235 S HA 0.013 4.484 4.470 0.000 0.000 0.225 235 S C 0.952 175.534 174.600 -0.029 0.000 1.024 235 S CA 1.358 59.544 58.200 -0.023 0.000 0.951 235 S CB 0.330 63.516 63.200 -0.023 0.000 0.796 235 S HN 0.446 nan 8.310 nan 0.000 0.498 236 T N -0.379 114.151 114.554 -0.040 0.000 2.841 236 T HA 0.619 4.969 4.350 0.000 0.000 0.296 236 T C -0.350 174.311 174.700 -0.064 0.000 1.166 236 T CA -0.859 61.211 62.100 -0.049 0.000 1.007 236 T CB 1.763 70.599 68.868 -0.054 0.000 1.253 236 T HN 0.144 nan 8.240 nan 0.000 0.511 240 T N 2.064 116.534 114.554 -0.140 0.000 2.863 240 T HA 0.712 5.062 4.350 0.000 0.000 0.285 240 T C -0.181 174.580 174.700 0.101 0.000 1.009 240 T CA -0.607 61.506 62.100 0.021 0.000 0.989 240 T CB 1.436 70.281 68.868 -0.039 0.000 1.004 240 T HN 0.274 nan 8.240 nan 0.000 0.455 241 L N 2.778 124.066 121.223 0.107 0.000 2.365 241 L HA 0.598 4.938 4.340 0.000 0.000 0.273 241 L C -0.692 176.145 176.870 -0.055 0.000 1.000 241 L CA -1.050 53.816 54.840 0.045 0.000 0.819 241 L CB 1.694 43.779 42.059 0.044 0.000 1.284 241 L HN 0.372 nan 8.230 nan 0.000 0.418 242 L N 3.643 124.791 121.223 -0.125 0.000 2.357 242 L HA 0.534 4.874 4.340 0.000 0.000 0.273 242 L C -0.497 176.210 176.870 -0.270 0.000 1.080 242 L CA -0.859 53.858 54.840 -0.206 0.000 0.803 242 L CB 1.378 43.265 42.059 -0.287 0.000 1.174 242 L HN 0.390 nan 8.230 nan 0.000 0.443 243 L N -0.091 120.999 121.223 -0.222 0.000 2.333 243 L HA 0.919 5.259 4.340 0.000 0.000 0.269 243 L C 0.070 176.846 176.870 -0.157 0.000 1.010 243 L CA -0.355 54.384 54.840 -0.167 0.000 0.818 243 L CB 1.597 43.633 42.059 -0.037 0.000 1.306 243 L HN 0.492 nan 8.230 nan 0.000 0.430 244 G N 0.662 109.418 108.800 -0.074 0.000 2.955 244 G HA2 0.534 4.494 3.960 0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 0.000 0.000 0.336 244 G C 0.313 175.336 174.900 0.204 0.000 1.264 244 G CA -0.033 45.185 45.100 0.197 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.234 111.142 108.800 0.179 0.000 2.355 245 G HA2 0.052 4.012 3.960 0.000 0.000 0.175 245 G HA3 0.052 4.012 3.960 0.000 0.000 0.175 245 G C 1.491 176.449 174.900 0.098 0.000 1.624 245 G CA 0.882 46.064 45.100 0.136 0.000 1.021 245 G HN 0.584 nan 8.290 nan 0.000 0.465 246 E N 0.136 120.369 120.200 0.055 0.000 2.082 246 E HA -0.124 4.226 4.350 0.000 0.000 0.215 246 E C 1.687 178.299 176.600 0.019 0.000 1.048 246 E CA 2.703 59.115 56.400 0.019 0.000 0.869 246 E CB -1.014 28.688 29.700 0.002 0.000 0.773 246 E HN 1.398 nan 8.360 nan 0.000 0.466 247 G N 0.271 109.083 108.800 0.020 0.000 3.826 247 G HA2 0.186 4.146 3.960 0.000 0.000 0.194 247 G HA3 0.186 4.146 3.960 0.000 0.000 0.194 247 G C 0.709 175.583 174.900 -0.044 0.000 2.087 247 G CA 0.696 45.792 45.100 -0.008 0.000 1.230 247 G HN 1.241 nan 8.290 nan 0.000 0.393 252 D N 0.322 120.734 120.400 0.019 0.000 2.144 252 D HA -0.012 4.628 4.640 0.000 0.000 0.200 252 D C 1.729 178.027 176.300 -0.004 0.000 0.978 252 D CA 1.579 55.624 54.000 0.075 0.000 0.833 252 D CB -0.140 40.680 40.800 0.034 0.000 0.961 252 D HN 0.282 nan 8.370 nan 0.000 0.470 253 A N 0.738 123.522 122.820 -0.061 0.000 1.933 253 A HA -0.165 4.155 4.320 0.000 0.000 0.218 253 A C 2.380 179.862 177.584 -0.170 0.000 1.175 253 A CA 1.915 53.902 52.037 -0.083 0.000 0.628 253 A CB -0.844 18.115 19.000 -0.069 0.000 0.814 253 A HN 0.169 nan 8.150 nan 0.000 0.444 254 T N -0.455 113.913 114.554 -0.310 0.000 2.674 254 T HA -0.126 4.225 4.350 0.000 0.000 0.265 254 T C 1.519 175.650 174.700 -0.948 0.000 1.039 254 T CA 1.694 63.427 62.100 -0.611 0.000 1.150 254 T CB -0.462 67.930 68.868 -0.793 0.000 0.864 254 T HN 0.395 nan 8.240 nan 0.000 0.427 255 F N 1.687 121.208 119.950 -0.714 0.000 2.202 255 F HA 0.004 4.531 4.527 0.000 0.000 0.301 255 F C 2.599 178.248 175.800 -0.252 0.000 1.082 255 F CA 0.606 58.254 58.000 -0.587 0.000 1.313 255 F CB -0.905 37.898 39.000 -0.328 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 A N -0.187 122.629 122.820 -0.006 0.000 1.898 256 A HA -0.177 4.143 4.320 0.000 0.000 0.216 256 A C 2.377 180.011 177.584 0.083 0.000 1.181 256 A CA 1.924 53.986 52.037 0.043 0.000 0.620 256 A CB -1.154 17.854 19.000 0.014 0.000 0.819 256 A HN 0.400 nan 8.150 nan 0.000 0.442 257 S N -1.455 114.267 115.700 0.036 0.000 2.383 257 S HA -0.183 4.287 4.470 0.000 0.000 0.227 257 S C 1.742 176.532 174.600 0.317 0.000 1.026 257 S CA 1.170 59.462 58.200 0.153 0.000 0.981 257 S CB -0.645 62.624 63.200 0.115 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.185 123.524 121.300 0.064 0.000 2.379 258 W HA 0.173 4.833 4.660 0.000 0.000 0.307 258 W C 2.601 179.145 176.519 0.042 0.000 1.200 258 W CA 0.273 57.644 57.345 0.043 0.000 1.297 258 W CB -1.309 28.176 29.460 0.041 0.000 1.140 258 W HN 0.518 nan 8.180 nan 0.000 0.507 259 E N -0.550 119.835 120.200 0.308 0.000 2.097 259 E HA -0.330 4.021 4.350 0.000 0.000 0.196 259 E C 2.116 178.803 176.600 0.146 0.000 1.000 259 E CA 2.012 58.522 56.400 0.183 0.000 0.804 259 E CB -0.292 29.494 29.700 0.144 0.000 0.740 259 E HN 0.320 nan 8.360 nan 0.000 0.454 260 H N -0.170 118.957 119.070 0.096 0.000 2.299 260 H HA 0.040 4.596 4.556 0.000 0.000 0.302 260 H C 1.781 177.145 175.328 0.061 0.000 1.078 260 H CA 2.206 58.293 56.048 0.065 0.000 1.323 260 H CB -0.481 29.314 29.762 0.056 0.000 1.381 260 H HN 0.203 nan 8.280 nan 0.000 0.498 261 A N 0.637 123.385 122.820 -0.120 0.000 1.940 261 A HA -0.119 4.201 4.320 0.000 0.000 0.219 261 A C 2.259 179.762 177.584 -0.136 0.000 1.176 261 A CA 1.517 53.454 52.037 -0.165 0.000 0.631 261 A CB -0.882 18.128 19.000 0.017 0.000 0.814 261 A HN 0.446 nan 8.150 nan 0.000 0.446 262 L N 0.509 121.698 121.223 -0.057 0.000 2.349 262 L HA -0.112 4.228 4.340 0.000 0.000 0.220 262 L C 2.638 179.466 176.870 -0.071 0.000 1.130 262 L CA 2.309 57.120 54.840 -0.048 0.000 0.791 262 L CB -0.870 41.186 42.059 -0.005 0.000 0.918 262 L HN 0.683 nan 8.230 nan 0.000 0.444 263 T N -4.747 109.740 114.554 -0.112 0.000 3.065 263 T HA 0.104 4.454 4.350 0.000 0.000 0.252 263 T C 0.804 175.437 174.700 -0.111 0.000 1.099 263 T CA -0.409 61.634 62.100 -0.096 0.000 1.063 263 T CB -0.111 68.707 68.868 -0.083 0.000 0.948 263 T HN -0.106 nan 8.240 nan 0.000 0.506 264 L N 2.605 123.737 121.223 -0.152 0.000 2.467 264 L HA 0.372 4.712 4.340 0.000 0.000 0.270 264 L C -2.187 174.634 176.870 -0.081 0.000 1.205 264 L CA -2.259 52.509 54.840 -0.120 0.000 0.828 264 L CB -0.323 41.657 42.059 -0.133 0.000 1.101 264 L HN 0.041 nan 8.230 nan 0.000 0.479 265 P HA 0.210 nan 4.420 nan 0.000 0.263 265 P C 0.732 177.988 177.300 -0.073 0.000 1.195 265 P CA 0.942 64.005 63.100 -0.061 0.000 0.762 265 P CB 0.535 32.205 31.700 -0.051 0.000 0.799 266 G N 1.671 110.421 108.800 -0.083 0.000 2.268 266 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 266 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 266 G C 0.161 174.996 174.900 -0.108 0.000 1.010 266 G CA -0.091 44.942 45.100 -0.111 0.000 0.618 266 G HN 0.538 nan 8.290 nan 0.000 0.516 267 V N 2.255 122.121 119.914 -0.079 0.000 2.529 267 V HA 0.332 4.452 4.120 0.000 0.000 0.292 267 V C 1.486 177.559 176.094 -0.035 0.000 1.028 267 V CA 0.327 62.592 62.300 -0.058 0.000 1.074 267 V CB 1.324 33.109 31.823 -0.062 0.000 0.958 267 V HN 0.348 nan 8.190 nan 0.000 0.481 268 R N 2.971 123.478 120.500 0.012 0.000 2.397 268 R HA 0.407 4.747 4.340 0.000 0.000 0.241 268 R C 0.701 177.052 176.300 0.086 0.000 0.914 268 R CA 0.671 56.817 56.100 0.077 0.000 1.071 268 R CB 1.109 31.524 30.300 0.191 0.000 1.116 268 R HN 0.963 nan 8.270 nan 0.000 0.524 269 G N 0.236 109.056 108.800 0.034 0.000 2.373 269 G HA2 0.117 4.077 3.960 0.000 0.000 0.250 269 G HA3 0.117 4.077 3.960 0.000 0.000 0.250 269 G C -2.163 172.710 174.900 -0.045 0.000 1.304 269 G CA -0.824 44.270 45.100 -0.010 0.000 0.948 269 G HN -0.036 nan 8.290 nan 0.000 0.474 270 L N 0.030 121.242 121.223 -0.019 0.000 2.354 270 L HA 0.869 5.209 4.340 0.000 0.000 0.264 270 L C 0.088 176.983 176.870 0.043 0.000 1.008 270 L CA -0.534 54.270 54.840 -0.060 0.000 0.819 270 L CB 2.234 44.211 42.059 -0.137 0.000 1.339 270 L HN 0.652 nan 8.230 nan 0.000 0.420 271 T N 1.459 115.979 114.554 -0.057 0.000 3.296 271 T HA 0.457 4.807 4.350 0.000 0.000 0.333 271 T C -0.754 173.912 174.700 -0.056 0.000 1.280 271 T CA -0.233 61.829 62.100 -0.062 0.000 1.558 271 T CB 0.539 69.329 68.868 -0.130 0.000 0.929 271 T HN 0.149 nan 8.240 nan 0.000 0.596 272 V N 1.091 121.012 119.914 0.011 0.000 2.630 272 V HA 0.882 5.002 4.120 0.000 0.000 0.305 272 V C 0.942 177.111 176.094 0.124 0.000 1.046 272 V CA -0.200 62.121 62.300 0.036 0.000 0.934 272 V CB 1.976 33.797 31.823 -0.004 0.000 1.003 272 V HN 0.776 nan 8.190 nan 0.000 0.451 273 G N 2.286 111.188 108.800 0.169 0.000 2.465 273 G HA2 0.099 4.059 3.960 0.000 0.000 0.178 273 G HA3 0.099 4.059 3.960 0.000 0.000 0.178 273 G C 1.078 176.075 174.900 0.162 0.000 1.591 273 G CA -0.110 45.111 45.100 0.203 0.000 0.689 273 G HN 0.551 nan 8.290 nan 0.000 0.708 274 R N 0.569 121.114 120.500 0.075 0.000 2.159 274 R HA -0.100 4.240 4.340 0.000 0.000 0.252 274 R C 2.540 178.917 176.300 0.128 0.000 1.144 274 R CA 2.447 58.558 56.100 0.018 0.000 0.961 274 R CB -1.278 28.988 30.300 -0.056 0.000 0.877 274 R HN 0.367 nan 8.270 nan 0.000 0.444 275 T N 0.718 115.366 114.554 0.157 0.000 2.857 275 T HA 0.051 4.401 4.350 0.000 0.000 0.266 275 T C 1.722 176.538 174.700 0.193 0.000 1.048 275 T CA 1.067 63.264 62.100 0.161 0.000 1.139 275 T CB -0.058 68.924 68.868 0.190 0.000 0.874 275 T HN 0.098 nan 8.240 nan 0.000 0.455 276 L N 0.004 121.374 121.223 0.246 0.000 2.095 276 L HA 0.206 4.546 4.340 0.000 0.000 0.204 276 L C 0.789 177.755 176.870 0.161 0.000 1.080 276 L CA 0.590 55.585 54.840 0.258 0.000 0.759 276 L CB -0.414 41.844 42.059 0.331 0.000 0.914 276 L HN 0.159 nan 8.230 nan 0.000 0.439 277 L N -0.697 120.603 121.223 0.128 0.000 2.395 277 L HA 0.140 4.480 4.340 0.000 0.000 0.269 277 L C -0.435 176.484 176.870 0.082 0.000 1.133 277 L CA -0.559 54.273 54.840 -0.013 0.000 0.812 277 L CB 0.267 42.314 42.059 -0.020 0.000 1.125 277 L HN 0.110 nan 8.230 nan 0.000 0.452 278 Y N 0.022 120.344 120.300 0.038 0.000 3.178 278 Y HA -0.180 4.370 4.550 0.000 0.000 0.200 278 Y C -2.163 173.756 175.900 0.032 0.000 1.427 278 Y CA -0.837 57.278 58.100 0.024 0.000 1.250 278 Y CB -2.285 36.174 38.460 -0.002 0.000 1.421 278 Y HN 0.457 nan 8.280 nan 0.000 0.506 279 P HA 0.023 nan 4.420 nan 0.000 0.272 279 P C 1.043 178.400 177.300 0.095 0.000 1.230 279 P CA -0.024 63.143 63.100 0.112 0.000 0.788 279 P CB 0.841 32.603 31.700 0.103 0.000 0.949 280 Q N 1.090 120.935 119.800 0.073 0.000 2.077 280 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 280 Q C 0.472 176.503 176.000 0.052 0.000 0.989 280 Q CA 1.862 57.698 55.803 0.054 0.000 0.853 280 Q CB -0.244 28.515 28.738 0.035 0.000 0.907 280 Q HN 0.638 nan 8.270 nan 0.000 0.418 281 D N -1.508 118.923 120.400 0.052 0.000 2.478 281 D HA 0.232 4.872 4.640 0.000 0.000 0.274 281 D C 0.002 176.330 176.300 0.045 0.000 1.234 281 D CA -0.111 53.915 54.000 0.043 0.000 1.069 281 D CB 0.163 40.987 40.800 0.039 0.000 1.113 281 D HN 0.163 nan 8.370 nan 0.000 0.571 282 G N -0.694 108.128 108.800 0.036 0.000 3.161 282 G HA2 0.408 4.368 3.960 0.000 0.000 0.328 282 G HA3 0.408 4.368 3.960 0.000 0.000 0.328 282 G C -0.869 174.048 174.900 0.028 0.000 1.037 282 G CA -0.417 44.702 45.100 0.032 0.000 1.416 282 G HN 0.490 nan 8.290 nan 0.000 0.486 283 D N 2.181 122.600 120.400 0.032 0.000 2.349 283 D HA -0.036 4.604 4.640 0.000 0.000 0.224 283 D C 1.024 177.349 176.300 0.042 0.000 1.323 283 D CA -0.471 53.548 54.000 0.031 0.000 0.917 283 D CB 1.029 41.847 40.800 0.031 0.000 1.524 283 D HN 0.034 nan 8.370 nan 0.000 0.505 284 V N 2.089 122.020 119.914 0.027 0.000 2.358 284 V HA -0.132 3.988 4.120 0.000 0.000 0.246 284 V C 2.636 178.768 176.094 0.063 0.000 1.047 284 V CA 2.131 64.453 62.300 0.037 0.000 1.035 284 V CB -0.577 31.242 31.823 -0.007 0.000 0.658 284 V HN 0.604 nan 8.190 nan 0.000 0.452 285 A N 0.337 123.184 122.820 0.045 0.000 1.883 285 A HA -0.191 4.129 4.320 0.000 0.000 0.217 285 A C 2.447 180.067 177.584 0.059 0.000 1.186 285 A CA 2.400 54.467 52.037 0.051 0.000 0.624 285 A CB -0.871 18.148 19.000 0.031 0.000 0.822 285 A HN 0.576 nan 8.150 nan 0.000 0.444 286 A N -0.268 122.579 122.820 0.046 0.000 1.858 286 A HA 0.146 4.466 4.320 0.000 0.000 0.216 286 A C 2.551 180.161 177.584 0.043 0.000 1.190 286 A CA 2.334 54.388 52.037 0.029 0.000 0.617 286 A CB -1.134 17.879 19.000 0.020 0.000 0.827 286 A HN 1.118 nan 8.150 nan 0.000 0.443 287 A N -0.741 122.141 122.820 0.104 0.000 1.902 287 A HA 0.011 4.331 4.320 0.000 0.000 0.217 287 A C 2.216 179.954 177.584 0.256 0.000 1.181 287 A CA 1.752 53.915 52.037 0.211 0.000 0.623 287 A CB -0.952 18.205 19.000 0.262 0.000 0.818 287 A HN 0.408 nan 8.150 nan 0.000 0.443 288 V N 0.636 120.690 119.914 0.232 0.000 2.490 288 V HA -0.222 3.898 4.120 0.000 0.000 0.250 288 V C 2.048 178.295 176.094 0.256 0.000 1.061 288 V CA 2.246 64.736 62.300 0.317 0.000 1.064 288 V CB -0.718 31.257 31.823 0.253 0.000 0.670 288 V HN 0.499 nan 8.190 nan 0.000 0.461 289 D N -0.335 120.143 120.400 0.131 0.000 2.149 289 D HA -0.106 4.534 4.640 0.000 0.000 0.201 289 D C 2.292 178.577 176.300 -0.025 0.000 0.972 289 D CA 1.628 55.668 54.000 0.066 0.000 0.835 289 D CB -0.322 40.496 40.800 0.029 0.000 0.966 289 D HN 0.375 nan 8.370 nan 0.000 0.476 290 T N 0.931 115.413 114.554 -0.120 0.000 2.684 290 T HA -0.163 4.187 4.350 0.000 0.000 0.267 290 T C 2.017 176.556 174.700 -0.269 0.000 1.036 290 T CA 1.736 63.619 62.100 -0.360 0.000 1.148 290 T CB -0.276 68.052 68.868 -0.899 0.000 0.863 290 T HN 0.192 nan 8.240 nan 0.000 0.436 291 A N 1.353 124.147 122.820 -0.044 0.000 1.898 291 A HA 0.219 4.539 4.320 0.000 0.000 0.216 291 A C 2.669 180.058 177.584 -0.325 0.000 1.181 291 A CA 1.790 53.845 52.037 0.031 0.000 0.620 291 A CB -1.167 17.940 19.000 0.179 0.000 0.819 291 A HN 0.503 nan 8.150 nan 0.000 0.442 292 A N 0.216 122.860 122.820 -0.293 0.000 1.865 292 A HA -0.217 4.103 4.320 0.000 0.000 0.217 292 A C 2.180 179.741 177.584 -0.038 0.000 1.191 292 A CA 1.648 53.593 52.037 -0.154 0.000 0.623 292 A CB -0.544 18.574 19.000 0.196 0.000 0.826 292 A HN 0.551 nan 8.150 nan 0.000 0.444 293 R N -1.272 119.213 120.500 -0.025 0.000 2.285 293 R HA 0.011 4.351 4.340 0.000 0.000 0.213 293 R C 1.455 177.738 176.300 -0.028 0.000 1.068 293 R CA 0.679 56.776 56.100 -0.005 0.000 1.004 293 R CB -0.284 30.002 30.300 -0.024 0.000 0.873 293 R HN 0.395 nan 8.270 nan 0.000 0.467 294 L N -0.602 120.583 121.223 -0.064 0.000 2.249 294 L HA -0.009 4.331 4.340 0.000 0.000 0.207 294 L C 1.911 178.737 176.870 -0.074 0.000 1.090 294 L CA 1.078 55.897 54.840 -0.034 0.000 0.802 294 L CB 0.290 42.371 42.059 0.037 0.000 0.947 294 L HN -0.120 nan 8.230 nan 0.000 0.453 295 V N -1.769 118.041 119.914 -0.173 0.000 2.599 295 V HA -0.057 4.063 4.120 0.000 0.000 0.245 295 V C 0.041 175.918 176.094 -0.362 0.000 1.046 295 V CA 0.603 62.727 62.300 -0.293 0.000 1.065 295 V CB -0.475 31.086 31.823 -0.436 0.000 0.703 295 V HN 0.392 nan 8.190 nan 0.000 0.464 296 H N -0.311 118.758 119.070 -0.001 0.000 2.786 296 H HA 0.267 4.823 4.556 0.000 0.000 0.284 296 H C 0.933 176.268 175.328 0.012 0.000 1.104 296 H CA 0.143 56.204 56.048 0.023 0.000 1.339 296 H CB 1.049 30.840 29.762 0.047 0.000 1.427 296 H HN 0.168 nan 8.280 nan 0.000 0.497 297 T N -0.751 113.863 114.554 0.099 0.000 3.541 297 T HA -0.085 4.265 4.350 0.000 0.000 0.255 297 T C 0.231 174.968 174.700 0.061 0.000 1.158 297 T CA -0.220 61.915 62.100 0.059 0.000 1.000 297 T CB -0.564 68.325 68.868 0.036 0.000 1.008 297 T HN 0.610 nan 8.240 nan 0.000 0.568 298 D N 0.885 121.337 120.400 0.085 0.000 2.692 298 D HA -0.151 4.489 4.640 0.000 0.000 0.233 298 D C 0.414 176.738 176.300 0.039 0.000 1.172 298 D CA 0.471 54.504 54.000 0.055 0.000 0.636 298 D CB -1.734 39.088 40.800 0.037 0.000 1.028 298 D HN 0.603 nan 8.370 nan 0.000 0.419 299 I N 0.000 120.598 120.570 0.046 0.000 2.984 299 I HA 0.000 4.170 4.170 0.000 0.000 0.288 299 I CA 0.000 61.320 61.300 0.034 0.000 1.566 299 I CB 0.000 38.023 38.000 0.038 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494