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 1i7l_1_B DATA FIRST_RESID 113 DATA SEQUENCE KAKVLLVVDE PHTDWAKCFR GKKILGDYDI KVEQAEFSEL NLVAHADGTY DATA SEQUENCE AVDMQVLRNG TKVVRSFRPD FVLIRQHAFG MAENEDFRHL VIGMQYAGLP DATA SEQUENCE SINSLESIYN FCDKPWVFAQ MVAIFKTLGG EKFPLIEQTY YPNHREMLTL DATA SEQUENCE PTFPVVVKIG HAHSGMGKVK VENHYDFQDI ASVVALTQTY ATAEPFIDAK DATA SEQUENCE YDIRVQKIGN NYKAYMRTSI SGNWKTNTGS AMLEQIAMSD RYKLWVDACS DATA SEQUENCE EMFGGLDICA VKAVHGKDGK DYIFEVMDCS MPLIGEHQVE DRQLITDLVI DATA SEQUENCE SKMNQLLSR 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 113 K HA 0.000 nan 4.320 nan 0.000 0.191 113 K C 0.000 176.719 176.600 0.198 0.000 0.988 113 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 113 K CB 0.000 32.538 32.500 0.064 0.000 1.064 114 A N 0.980 124.046 122.820 0.410 0.000 2.594 114 A HA 0.684 5.004 4.320 0.000 0.000 0.295 114 A C -1.768 175.916 177.584 0.166 0.000 1.071 114 A CA -0.679 51.543 52.037 0.309 0.000 0.685 114 A CB 1.784 20.864 19.000 0.134 0.000 1.285 114 A HN 0.183 nan 8.150 nan 0.000 0.405 115 K N 0.779 121.194 120.400 0.025 0.000 2.164 115 K HA 0.553 4.873 4.320 0.000 0.000 0.258 115 K C -0.776 175.800 176.600 -0.039 0.000 0.951 115 K CA -0.578 55.656 56.287 -0.087 0.000 0.844 115 K CB 1.944 34.341 32.500 -0.172 0.000 1.099 115 K HN 0.456 nan 8.250 nan 0.000 0.435 116 V N 4.255 124.160 119.914 -0.015 0.000 2.389 116 V HA 0.138 4.258 4.120 0.000 0.000 0.264 116 V C -0.097 175.995 176.094 -0.004 0.000 1.049 116 V CA -0.732 61.564 62.300 -0.007 0.000 0.932 116 V CB 0.628 32.489 31.823 0.063 0.000 1.011 116 V HN 0.456 nan 8.190 nan 0.000 0.475 117 L N 7.153 128.318 121.223 -0.095 0.000 2.287 117 L HA 0.626 4.966 4.340 0.000 0.000 0.287 117 L C -0.695 176.085 176.870 -0.149 0.000 1.022 117 L CA -0.337 54.425 54.840 -0.131 0.000 0.814 117 L CB 1.413 43.267 42.059 -0.342 0.000 1.217 117 L HN 0.605 nan 8.230 nan 0.000 0.420 118 L N 6.664 127.857 121.223 -0.050 0.000 2.264 118 L HA 0.615 4.955 4.340 0.000 0.000 0.289 118 L C -1.037 175.744 176.870 -0.149 0.000 1.044 118 L CA -0.012 54.795 54.840 -0.056 0.000 0.807 118 L CB 1.425 43.549 42.059 0.109 0.000 1.192 118 L HN 0.433 nan 8.230 nan 0.000 0.425 119 V N 6.139 125.920 119.914 -0.221 0.000 2.384 119 V HA 0.379 4.499 4.120 0.000 0.000 0.287 119 V C -0.274 175.658 176.094 -0.269 0.000 1.020 119 V CA -0.713 61.389 62.300 -0.330 0.000 0.850 119 V CB 1.709 33.244 31.823 -0.480 0.000 0.987 119 V HN 0.515 nan 8.190 nan 0.000 0.436 120 V N 4.805 124.526 119.914 -0.322 0.000 2.320 120 V HA 0.548 4.668 4.120 0.000 0.000 0.265 120 V C -0.285 175.627 176.094 -0.302 0.000 1.048 120 V CA 0.159 62.221 62.300 -0.397 0.000 0.865 120 V CB 0.838 32.239 31.823 -0.705 0.000 1.043 120 V HN 0.980 nan 8.190 nan 0.000 0.474 121 D N 2.572 122.876 120.400 -0.161 0.000 2.671 121 D HA 0.296 4.936 4.640 0.000 0.000 0.273 121 D C -0.546 175.778 176.300 0.039 0.000 1.264 121 D CA -0.629 53.364 54.000 -0.013 0.000 0.788 121 D CB 1.921 42.816 40.800 0.159 0.000 1.324 121 D HN 0.483 nan 8.370 nan 0.000 0.424 122 E N 0.902 121.155 120.200 0.089 0.000 2.392 122 E HA 0.202 4.552 4.350 0.000 0.000 0.259 122 E C -1.361 175.285 176.600 0.076 0.000 1.108 122 E CA -1.325 55.132 56.400 0.094 0.000 0.916 122 E CB 0.844 30.640 29.700 0.161 0.000 0.989 122 E HN 0.255 nan 8.360 nan 0.000 0.432 123 P HA -0.203 nan 4.420 nan 0.000 0.218 123 P C 0.355 177.554 177.300 -0.168 0.000 1.148 123 P CA 1.537 64.562 63.100 -0.125 0.000 0.822 123 P CB -0.003 31.560 31.700 -0.228 0.000 0.784 124 H N -0.556 118.515 119.070 0.000 0.000 2.570 124 H HA 0.051 4.607 4.556 0.000 0.000 0.280 124 H C 0.105 175.396 175.328 -0.062 0.000 1.038 124 H CA 0.617 56.652 56.048 -0.023 0.000 1.186 124 H CB -0.691 29.064 29.762 -0.012 0.000 1.339 124 H HN 0.170 nan 8.280 nan 0.000 0.615 125 T N -0.560 113.986 114.554 -0.013 0.000 2.893 125 T HA 0.132 4.482 4.350 0.000 0.000 0.293 125 T C -0.787 173.784 174.700 -0.215 0.000 1.027 125 T CA -0.998 60.993 62.100 -0.182 0.000 0.988 125 T CB 2.241 70.941 68.868 -0.281 0.000 1.043 125 T HN 0.046 nan 8.240 nan 0.000 0.461 126 D N 1.002 121.231 120.400 -0.285 0.000 2.505 126 D HA 0.262 4.902 4.640 0.000 0.000 0.242 126 D C 0.040 176.241 176.300 -0.165 0.000 1.136 126 D CA -0.837 53.068 54.000 -0.159 0.000 0.954 126 D CB 0.137 40.875 40.800 -0.103 0.000 1.002 126 D HN 0.590 nan 8.370 nan 0.000 0.512 127 W N 2.493 123.822 121.300 0.048 0.000 2.402 127 W HA -0.038 4.622 4.660 0.000 0.000 0.286 127 W C 2.314 178.925 176.519 0.154 0.000 1.221 127 W CA 0.689 58.108 57.345 0.123 0.000 1.257 127 W CB 0.014 29.504 29.460 0.051 0.000 1.120 127 W HN 0.506 nan 8.180 nan 0.000 0.551 128 A N 0.553 123.509 122.820 0.226 0.000 1.972 128 A HA -0.239 4.081 4.320 0.000 0.000 0.219 128 A C 1.981 179.654 177.584 0.148 0.000 1.169 128 A CA 1.961 54.086 52.037 0.148 0.000 0.635 128 A CB -0.702 18.332 19.000 0.057 0.000 0.810 128 A HN 0.366 nan 8.150 nan 0.000 0.446 129 K N -0.739 119.717 120.400 0.094 0.000 2.076 129 K HA -0.107 4.213 4.320 0.000 0.000 0.204 129 K C 1.889 178.521 176.600 0.054 0.000 1.051 129 K CA 1.498 57.811 56.287 0.043 0.000 0.949 129 K CB -0.447 32.042 32.500 -0.019 0.000 0.726 129 K HN 0.433 nan 8.250 nan 0.000 0.443 130 C N 0.600 119.948 119.300 0.079 0.000 2.411 130 C HA -0.057 4.403 4.460 0.000 0.000 0.279 130 C C 1.642 176.605 174.990 -0.045 0.000 1.288 130 C CA 0.448 59.474 59.018 0.013 0.000 1.764 130 C CB -0.995 26.776 27.740 0.052 0.000 1.974 130 C HN 0.417 nan 8.230 nan 0.000 0.498 131 F N 0.212 120.206 119.950 0.072 0.000 2.668 131 F HA 0.279 4.806 4.527 0.000 0.000 0.297 131 F C 0.973 176.787 175.800 0.023 0.000 1.124 131 F CA -0.219 57.811 58.000 0.050 0.000 1.353 131 F CB -0.392 38.641 39.000 0.054 0.000 0.992 131 F HN -0.004 nan 8.300 nan 0.000 0.524 132 R N 0.133 120.707 120.500 0.124 0.000 2.401 132 R HA 0.430 4.770 4.340 0.000 0.000 0.299 132 R C 1.379 177.703 176.300 0.040 0.000 1.064 132 R CA 1.119 57.263 56.100 0.073 0.000 1.000 132 R CB 0.171 30.496 30.300 0.041 0.000 0.973 132 R HN 0.447 nan 8.270 nan 0.000 0.438 133 G N 3.119 111.945 108.800 0.043 0.000 2.267 133 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 133 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 133 G C -0.232 174.685 174.900 0.028 0.000 0.998 133 G CA 0.213 45.330 45.100 0.027 0.000 0.620 133 G HN 0.522 nan 8.290 nan 0.000 0.529 134 K N 1.082 121.505 120.400 0.038 0.000 2.382 134 K HA 0.400 4.720 4.320 0.000 0.000 0.275 134 K C 0.410 177.046 176.600 0.060 0.000 1.009 134 K CA 0.302 56.608 56.287 0.033 0.000 0.970 134 K CB 0.824 33.334 32.500 0.017 0.000 0.934 134 K HN 0.276 nan 8.250 nan 0.000 0.479 135 K N 2.365 122.793 120.400 0.047 0.000 2.281 135 K HA 0.593 4.913 4.320 0.000 0.000 0.242 135 K C 0.322 176.960 176.600 0.062 0.000 0.971 135 K CA -0.799 55.524 56.287 0.061 0.000 0.834 135 K CB 1.735 34.262 32.500 0.045 0.000 1.181 135 K HN 0.683 nan 8.250 nan 0.000 0.435 136 I N -1.912 118.710 120.570 0.086 0.000 2.802 136 I HA 0.353 4.523 4.170 0.000 0.000 0.298 136 I C 0.119 176.304 176.117 0.114 0.000 1.176 136 I CA -1.179 60.166 61.300 0.074 0.000 1.025 136 I CB 1.714 39.742 38.000 0.047 0.000 1.243 136 I HN 0.564 nan 8.210 nan 0.000 0.424 137 L N 3.871 125.148 121.223 0.090 0.000 4.001 137 L HA -0.295 4.046 4.340 0.000 0.000 0.413 137 L C 1.289 178.220 176.870 0.102 0.000 1.185 137 L CA 0.739 55.648 54.840 0.114 0.000 0.963 137 L CB -2.255 39.920 42.059 0.193 0.000 1.976 137 L HN 1.376 nan 8.230 nan 0.000 0.939 138 G N 0.205 109.047 108.800 0.069 0.000 4.148 138 G HA2 -0.442 3.518 3.960 0.000 0.000 0.221 138 G HA3 -0.442 3.518 3.960 0.000 0.000 0.221 138 G C 0.593 175.513 174.900 0.033 0.000 1.373 138 G CA 0.855 45.981 45.100 0.043 0.000 0.940 138 G HN 0.670 nan 8.290 nan 0.000 0.610 139 D N -0.409 120.006 120.400 0.026 0.000 2.379 139 D HA 0.142 4.782 4.640 0.000 0.000 0.218 139 D C 0.785 177.071 176.300 -0.023 0.000 1.006 139 D CA 0.019 54.001 54.000 -0.029 0.000 0.893 139 D CB -0.309 40.429 40.800 -0.103 0.000 1.019 139 D HN 0.389 nan 8.370 nan 0.000 0.503 140 Y N 2.058 122.365 120.300 0.012 0.000 2.650 140 Y HA 0.171 4.721 4.550 0.000 0.000 0.331 140 Y C 0.754 176.664 175.900 0.016 0.000 1.165 140 Y CA 0.087 58.196 58.100 0.014 0.000 1.473 140 Y CB 0.264 38.734 38.460 0.016 0.000 1.224 140 Y HN -0.121 nan 8.280 nan 0.000 0.533 141 D N 2.792 123.315 120.400 0.205 0.000 2.423 141 D HA 0.404 5.044 4.640 0.000 0.000 0.255 141 D C -0.438 175.935 176.300 0.122 0.000 1.174 141 D CA -0.244 53.832 54.000 0.128 0.000 1.008 141 D CB 0.953 41.803 40.800 0.084 0.000 1.101 141 D HN 0.342 nan 8.370 nan 0.000 0.516 142 I N 1.226 121.852 120.570 0.093 0.000 2.362 142 I HA 0.164 4.334 4.170 0.000 0.000 0.289 142 I C -0.201 175.928 176.117 0.020 0.000 0.994 142 I CA -0.932 60.401 61.300 0.055 0.000 1.158 142 I CB 1.550 39.601 38.000 0.086 0.000 1.315 142 I HN 0.005 nan 8.210 nan 0.000 0.451 143 K N 6.417 126.804 120.400 -0.021 0.000 2.253 143 K HA 0.433 4.753 4.320 0.000 0.000 0.277 143 K C -1.251 175.274 176.600 -0.124 0.000 1.053 143 K CA -0.287 55.969 56.287 -0.053 0.000 0.892 143 K CB 1.038 33.511 32.500 -0.045 0.000 1.102 143 K HN 0.347 nan 8.250 nan 0.000 0.469 144 V N 4.902 124.737 119.914 -0.131 0.000 2.394 144 V HA 0.341 4.462 4.120 0.000 0.000 0.282 144 V C -0.388 175.575 176.094 -0.218 0.000 1.031 144 V CA -0.691 61.496 62.300 -0.188 0.000 0.881 144 V CB 1.459 33.205 31.823 -0.129 0.000 0.982 144 V HN 0.731 nan 8.190 nan 0.000 0.451 145 E N 4.162 124.180 120.200 -0.304 0.000 2.145 145 E HA 0.421 4.771 4.350 0.000 0.000 0.270 145 E C -0.749 175.705 176.600 -0.242 0.000 0.906 145 E CA -0.338 55.811 56.400 -0.418 0.000 0.761 145 E CB 2.258 31.387 29.700 -0.951 0.000 1.116 145 E HN 0.696 nan 8.360 nan 0.000 0.408 146 Q N 1.522 121.233 119.800 -0.150 0.000 2.353 146 Q HA 0.734 5.074 4.340 0.000 0.000 0.268 146 Q C -1.620 174.349 176.000 -0.051 0.000 1.045 146 Q CA -0.643 55.115 55.803 -0.074 0.000 0.811 146 Q CB 1.776 30.523 28.738 0.015 0.000 1.305 146 Q HN 0.614 nan 8.270 nan 0.000 0.447 147 A N 3.174 125.957 122.820 -0.061 0.000 2.544 147 A HA 0.474 4.794 4.320 0.000 0.000 0.291 147 A C -1.666 175.841 177.584 -0.128 0.000 1.055 147 A CA -0.827 51.178 52.037 -0.054 0.000 0.651 147 A CB 1.336 20.333 19.000 -0.006 0.000 1.296 147 A HN 0.756 nan 8.150 nan 0.000 0.431 148 E N -0.237 119.893 120.200 -0.116 0.000 2.227 148 E HA 0.479 4.829 4.350 0.000 0.000 0.268 148 E C -0.192 176.269 176.600 -0.232 0.000 0.990 148 E CA -0.800 55.492 56.400 -0.181 0.000 0.856 148 E CB 0.679 30.341 29.700 -0.063 0.000 1.159 148 E HN 0.471 nan 8.360 nan 0.000 0.401 149 F N 1.101 120.870 119.950 -0.302 0.000 2.184 149 F HA -0.255 4.272 4.527 0.000 0.000 0.301 149 F C 2.515 177.852 175.800 -0.772 0.000 1.076 149 F CA 1.801 59.412 58.000 -0.649 0.000 1.295 149 F CB -0.610 37.722 39.000 -1.113 0.000 1.026 149 F HN 0.407 nan 8.300 nan 0.000 0.494 150 S N -0.819 114.695 115.700 -0.310 0.000 2.481 150 S HA -0.122 4.348 4.470 0.000 0.000 0.231 150 S C 1.401 176.005 174.600 0.007 0.000 0.996 150 S CA 1.080 59.242 58.200 -0.063 0.000 0.942 150 S CB -0.488 62.794 63.200 0.137 0.000 0.768 150 S HN 0.579 nan 8.310 nan 0.000 0.520 151 E N 0.331 120.515 120.200 -0.026 0.000 2.476 151 E HA 0.310 4.660 4.350 0.000 0.000 0.199 151 E C -0.170 176.439 176.600 0.014 0.000 1.021 151 E CA -0.122 56.284 56.400 0.011 0.000 0.907 151 E CB 0.190 29.896 29.700 0.010 0.000 0.974 151 E HN 0.470 nan 8.360 nan 0.000 0.489 152 L N 0.785 122.002 121.223 -0.010 0.000 2.352 152 L HA 0.427 4.768 4.340 0.000 0.000 0.269 152 L C -0.152 176.733 176.870 0.026 0.000 1.034 152 L CA -0.482 54.362 54.840 0.007 0.000 0.806 152 L CB 1.389 43.448 42.059 -0.001 0.000 1.244 152 L HN -0.054 nan 8.230 nan 0.000 0.447 153 N N 0.470 119.174 118.700 0.006 0.000 2.961 153 N HA 0.738 5.478 4.740 0.000 0.000 0.245 153 N C -1.959 173.532 175.510 -0.031 0.000 1.404 153 N CA -0.604 52.458 53.050 0.021 0.000 0.880 153 N CB 2.148 40.656 38.487 0.036 0.000 1.461 153 N HN 0.422 nan 8.380 nan 0.000 0.510 154 L N -1.352 119.857 121.223 -0.024 0.000 2.892 154 L HA 0.840 5.181 4.340 0.000 0.000 0.269 154 L C -1.903 174.931 176.870 -0.060 0.000 1.058 154 L CA -0.786 54.022 54.840 -0.053 0.000 0.923 154 L CB 1.064 43.093 42.059 -0.049 0.000 1.518 154 L HN 0.240 nan 8.230 nan 0.000 0.402 155 V N -0.335 119.536 119.914 -0.071 0.000 2.888 155 V HA 1.010 5.130 4.120 0.000 0.000 0.309 155 V C -1.060 174.929 176.094 -0.176 0.000 1.114 155 V CA 0.407 62.617 62.300 -0.151 0.000 0.940 155 V CB 1.815 33.564 31.823 -0.124 0.000 1.021 155 V HN 1.571 nan 8.190 nan 0.000 0.426 156 A N 4.876 127.489 122.820 -0.344 0.000 2.539 156 A HA 0.938 5.258 4.320 0.000 0.000 0.296 156 A C -1.321 176.025 177.584 -0.397 0.000 1.073 156 A CA -0.587 51.328 52.037 -0.202 0.000 0.700 156 A CB 1.735 20.733 19.000 -0.003 0.000 1.296 156 A HN 0.984 nan 8.150 nan 0.000 0.405 157 H N 0.770 119.981 119.070 0.235 0.000 2.690 157 H HA 0.526 5.082 4.556 0.000 0.000 0.368 157 H C 0.972 176.477 175.328 0.294 0.000 1.150 157 H CA -0.122 56.077 56.048 0.252 0.000 1.174 157 H CB 2.180 32.022 29.762 0.132 0.000 1.684 157 H HN 0.816 nan 8.280 nan 0.000 0.538 158 A N 1.689 124.736 122.820 0.380 0.000 2.194 158 A HA -0.217 4.103 4.320 0.000 0.000 0.220 158 A C 1.328 178.967 177.584 0.091 0.000 1.162 158 A CA 1.903 54.019 52.037 0.131 0.000 0.674 158 A CB -0.674 18.374 19.000 0.081 0.000 0.789 158 A HN 0.733 nan 8.150 nan 0.000 0.470 159 D N -3.132 117.356 120.400 0.147 0.000 2.339 159 D HA 0.332 4.972 4.640 0.000 0.000 0.217 159 D C 1.097 177.460 176.300 0.104 0.000 1.050 159 D CA 0.854 54.910 54.000 0.094 0.000 0.856 159 D CB -0.291 40.550 40.800 0.067 0.000 0.922 159 D HN 0.648 nan 8.370 nan 0.000 0.518 160 G N -0.268 108.626 108.800 0.156 0.000 2.195 160 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 160 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 160 G C 0.419 175.486 174.900 0.280 0.000 0.990 160 G CA 0.180 45.389 45.100 0.181 0.000 0.639 160 G HN 0.791 nan 8.290 nan 0.000 0.514 161 T N -0.751 113.962 114.554 0.266 0.000 2.907 161 T HA 0.799 5.149 4.350 0.000 0.000 0.284 161 T C -0.351 174.585 174.700 0.393 0.000 1.004 161 T CA 0.078 62.299 62.100 0.202 0.000 1.063 161 T CB 2.151 71.068 68.868 0.081 0.000 0.992 161 T HN 1.606 nan 8.240 nan 0.000 0.483 162 Y N -1.200 119.178 120.300 0.129 0.000 2.713 162 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 162 Y C -1.347 174.563 175.900 0.016 0.000 1.222 162 Y CA -1.801 56.338 58.100 0.066 0.000 1.061 162 Y CB 0.804 39.276 38.460 0.019 0.000 1.314 162 Y HN 1.032 nan 8.280 nan 0.000 0.453 163 A N 1.083 123.948 122.820 0.075 0.000 2.480 163 A HA 0.675 4.995 4.320 0.000 0.000 0.289 163 A C -2.119 175.393 177.584 -0.119 0.000 1.044 163 A CA -0.677 51.319 52.037 -0.069 0.000 0.761 163 A CB 0.986 19.939 19.000 -0.078 0.000 1.289 163 A HN 0.910 nan 8.150 nan 0.000 0.401 164 V N 3.016 122.740 119.914 -0.317 0.000 2.472 164 V HA 0.571 4.691 4.120 0.000 0.000 0.290 164 V C -0.823 174.824 176.094 -0.746 0.000 1.037 164 V CA -0.623 61.380 62.300 -0.495 0.000 0.908 164 V CB 1.756 33.226 31.823 -0.588 0.000 0.985 164 V HN 0.903 nan 8.190 nan 0.000 0.454 165 D N 4.362 124.526 120.400 -0.393 0.000 2.481 165 D HA 0.359 5.000 4.640 0.000 0.000 0.246 165 D C -0.440 175.820 176.300 -0.066 0.000 1.109 165 D CA -0.521 53.348 54.000 -0.219 0.000 0.845 165 D CB 2.197 42.941 40.800 -0.094 0.000 1.160 165 D HN 0.490 nan 8.370 nan 0.000 0.534 166 M N 1.583 121.246 119.600 0.105 0.000 2.288 166 M HA 0.206 4.686 4.480 0.000 0.000 0.334 166 M C -0.916 175.446 176.300 0.103 0.000 1.150 166 M CA -0.158 55.250 55.300 0.180 0.000 1.118 166 M CB 1.343 34.150 32.600 0.345 0.000 1.501 166 M HN 0.381 nan 8.290 nan 0.000 0.462 167 Q N 3.282 123.125 119.800 0.072 0.000 2.295 167 Q HA 0.597 4.937 4.340 0.000 0.000 0.259 167 Q C -2.115 173.912 176.000 0.044 0.000 0.966 167 Q CA -0.584 55.251 55.803 0.053 0.000 0.763 167 Q CB 2.000 30.765 28.738 0.044 0.000 1.283 167 Q HN 0.672 nan 8.270 nan 0.000 0.445 168 V N 2.216 122.153 119.914 0.038 0.000 3.181 168 V HA 0.567 4.687 4.120 0.000 0.000 0.308 168 V C -1.564 174.543 176.094 0.021 0.000 1.214 168 V CA -0.988 61.328 62.300 0.026 0.000 1.053 168 V CB 2.216 34.049 31.823 0.017 0.000 1.069 168 V HN 0.634 nan 8.190 nan 0.000 0.441 169 L N 2.762 123.994 121.223 0.014 0.000 2.377 169 L HA 0.643 4.984 4.340 0.000 0.000 0.270 169 L C -0.452 176.419 176.870 0.002 0.000 0.991 169 L CA -0.107 54.739 54.840 0.011 0.000 0.851 169 L CB 0.959 43.026 42.059 0.014 0.000 1.218 169 L HN 0.619 nan 8.230 nan 0.000 0.420 170 R N 4.667 125.167 120.500 0.000 0.000 2.437 170 R HA 0.465 4.805 4.340 0.000 0.000 0.310 170 R C -0.518 175.780 176.300 -0.005 0.000 0.955 170 R CA -0.792 55.303 56.100 -0.008 0.000 0.851 170 R CB 1.158 31.452 30.300 -0.011 0.000 1.161 170 R HN 0.685 nan 8.270 nan 0.000 0.446 171 N N 1.932 120.627 118.700 -0.007 0.000 2.642 171 N HA -0.214 4.526 4.740 0.000 0.000 0.269 171 N C 0.841 176.351 175.510 0.000 0.000 1.073 171 N CA 1.158 54.205 53.050 -0.004 0.000 0.748 171 N CB -0.783 37.701 38.487 -0.005 0.000 0.894 171 N HN 1.164 nan 8.380 nan 0.000 0.548 172 G N -0.467 108.335 108.800 0.002 0.000 2.230 172 G HA2 -0.396 3.564 3.960 0.000 0.000 0.270 172 G HA3 -0.396 3.564 3.960 0.000 0.000 0.270 172 G C 0.376 175.279 174.900 0.007 0.000 0.987 172 G CA 1.404 46.507 45.100 0.005 0.000 0.664 172 G HN 0.566 nan 8.290 nan 0.000 0.539 173 T N 1.751 116.309 114.554 0.005 0.000 2.997 173 T HA 0.377 4.727 4.350 0.000 0.000 0.311 173 T C 0.537 175.243 174.700 0.010 0.000 1.079 173 T CA -0.222 61.882 62.100 0.007 0.000 0.982 173 T CB 0.605 69.476 68.868 0.005 0.000 1.032 173 T HN 0.316 nan 8.240 nan 0.000 0.581 174 K N 3.081 123.489 120.400 0.013 0.000 2.361 174 K HA 0.163 4.483 4.320 0.000 0.000 0.283 174 K C -0.062 176.550 176.600 0.020 0.000 1.078 174 K CA -0.157 56.141 56.287 0.017 0.000 1.041 174 K CB 0.160 32.671 32.500 0.018 0.000 0.932 174 K HN 0.328 nan 8.250 nan 0.000 0.462 175 V N 3.775 123.702 119.914 0.023 0.000 2.546 175 V HA 0.132 4.252 4.120 0.000 0.000 0.284 175 V C 0.433 176.552 176.094 0.041 0.000 1.050 175 V CA -0.572 61.745 62.300 0.029 0.000 0.981 175 V CB 1.636 33.476 31.823 0.028 0.000 0.990 175 V HN 0.423 nan 8.190 nan 0.000 0.474 176 V N 5.029 124.970 119.914 0.045 0.000 2.656 176 V HA 0.229 4.349 4.120 0.000 0.000 0.312 176 V C 0.459 176.593 176.094 0.066 0.000 1.181 176 V CA -0.668 61.663 62.300 0.051 0.000 1.250 176 V CB -0.022 31.823 31.823 0.036 0.000 1.468 176 V HN 0.977 nan 8.190 nan 0.000 0.651 177 R N -0.220 120.338 120.500 0.098 0.000 2.582 177 R HA 0.709 5.049 4.340 0.000 0.000 0.271 177 R C -0.129 176.291 176.300 0.201 0.000 1.078 177 R CA -0.111 56.071 56.100 0.137 0.000 1.127 177 R CB 1.369 31.755 30.300 0.143 0.000 1.038 177 R HN 0.278 nan 8.270 nan 0.000 0.500 178 S N 1.063 116.878 115.700 0.191 0.000 2.600 178 S HA 0.865 5.335 4.470 0.000 0.000 0.300 178 S C -1.318 173.443 174.600 0.267 0.000 1.087 178 S CA -0.727 57.536 58.200 0.104 0.000 0.965 178 S CB 0.759 63.966 63.200 0.011 0.000 1.089 178 S HN 0.579 nan 8.310 nan 0.000 0.496 179 F N -0.086 119.868 119.950 0.005 0.000 2.900 179 F HA 0.576 5.103 4.527 0.000 0.000 0.321 179 F C -1.144 174.658 175.800 0.003 0.000 1.160 179 F CA -1.139 56.861 58.000 0.000 0.000 0.890 179 F CB 1.093 40.096 39.000 0.004 0.000 1.334 179 F HN 0.518 nan 8.300 nan 0.000 0.459 180 R N 2.496 123.129 120.500 0.222 0.000 2.472 180 R HA 0.440 4.780 4.340 0.000 0.000 0.294 180 R C -3.098 173.364 176.300 0.270 0.000 1.243 180 R CA -1.909 54.246 56.100 0.091 0.000 1.023 180 R CB 1.636 31.852 30.300 -0.140 0.000 1.157 180 R HN 0.518 nan 8.270 nan 0.000 0.530 181 P HA 0.088 nan 4.420 nan 0.000 0.271 181 P C -0.716 176.762 177.300 0.296 0.000 1.218 181 P CA 0.000 63.301 63.100 0.335 0.000 0.780 181 P CB 1.186 33.084 31.700 0.330 0.000 0.901 182 D N 0.672 121.193 120.400 0.203 0.000 2.398 182 D HA 0.197 4.837 4.640 0.000 0.000 0.210 182 D C -0.132 176.296 176.300 0.215 0.000 1.094 182 D CA 0.573 54.684 54.000 0.184 0.000 0.839 182 D CB 0.206 41.069 40.800 0.105 0.000 0.963 182 D HN 0.268 nan 8.370 nan 0.000 0.506 183 F N 0.679 120.628 119.950 -0.001 0.000 2.704 183 F HA 0.229 4.756 4.527 0.000 0.000 0.312 183 F C -1.956 173.803 175.800 -0.069 0.000 1.108 183 F CA -0.959 57.015 58.000 -0.043 0.000 1.005 183 F CB 1.141 40.105 39.000 -0.059 0.000 1.277 183 F HN -0.376 nan 8.300 nan 0.000 0.445 184 V N 5.162 125.112 119.914 0.060 0.000 2.680 184 V HA 0.676 4.797 4.120 0.000 0.000 0.309 184 V C -1.318 174.841 176.094 0.108 0.000 1.052 184 V CA -0.820 61.514 62.300 0.057 0.000 0.908 184 V CB 1.774 33.554 31.823 -0.071 0.000 1.001 184 V HN 0.675 nan 8.190 nan 0.000 0.431 185 L N 5.821 127.035 121.223 -0.014 0.000 2.343 185 L HA 0.681 5.022 4.340 0.000 0.000 0.278 185 L C -0.822 175.926 176.870 -0.203 0.000 0.996 185 L CA 0.047 54.823 54.840 -0.105 0.000 0.831 185 L CB 1.111 42.993 42.059 -0.294 0.000 1.232 185 L HN 0.560 nan 8.230 nan 0.000 0.413 186 I N 5.696 126.180 120.570 -0.142 0.000 2.377 186 I HA 0.493 4.663 4.170 0.000 0.000 0.293 186 I C 0.509 176.549 176.117 -0.129 0.000 0.987 186 I CA -0.668 60.545 61.300 -0.145 0.000 1.185 186 I CB 1.564 39.551 38.000 -0.021 0.000 1.341 186 I HN 0.634 nan 8.210 nan 0.000 0.455 187 R N 3.729 124.138 120.500 -0.152 0.000 2.487 187 R HA 0.265 4.605 4.340 0.000 0.000 0.272 187 R C 0.129 176.381 176.300 -0.080 0.000 0.928 187 R CA 0.020 56.068 56.100 -0.087 0.000 1.077 187 R CB 0.700 30.977 30.300 -0.038 0.000 1.265 187 R HN 0.646 nan 8.270 nan 0.000 0.537 188 Q N 0.144 119.904 119.800 -0.068 0.000 2.194 188 Q HA 0.292 4.633 4.340 0.000 0.000 0.245 188 Q C -0.513 175.559 176.000 0.120 0.000 0.993 188 Q CA -0.815 54.988 55.803 0.001 0.000 0.930 188 Q CB 1.279 30.087 28.738 0.117 0.000 1.238 188 Q HN 0.101 nan 8.270 nan 0.000 0.486 189 H N 0.088 119.300 119.070 0.237 0.000 2.620 189 H HA 0.194 4.750 4.556 0.000 0.000 0.313 189 H C 0.194 175.718 175.328 0.326 0.000 1.075 189 H CA -0.026 56.138 56.048 0.192 0.000 1.397 189 H CB 1.527 31.217 29.762 -0.120 0.000 1.446 189 H HN 0.818 nan 8.280 nan 0.000 0.493 190 A N 4.213 127.259 122.820 0.376 0.000 2.119 190 A HA -0.004 4.316 4.320 0.000 0.000 0.216 190 A C 0.254 177.980 177.584 0.236 0.000 1.152 190 A CA 0.628 52.701 52.037 0.061 0.000 0.708 190 A CB 0.066 19.041 19.000 -0.041 0.000 0.805 190 A HN 0.432 nan 8.150 nan 0.000 0.460 191 F N -1.654 118.403 119.950 0.179 0.000 2.599 191 F HA 0.625 5.152 4.527 0.000 0.000 0.311 191 F C -0.033 175.976 175.800 0.347 0.000 1.076 191 F CA -0.532 57.539 58.000 0.119 0.000 0.937 191 F CB 1.772 40.738 39.000 -0.056 0.000 1.282 191 F HN 0.143 nan 8.300 nan 0.000 0.460 192 G N 3.845 112.156 108.800 -0.814 0.000 2.702 192 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 192 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 192 G C -0.952 173.445 174.900 -0.838 0.000 1.463 192 G CA -0.761 44.050 45.100 -0.481 0.000 0.890 192 G HN 0.610 nan 8.290 nan 0.000 0.534 193 M N 1.128 120.395 119.600 -0.555 0.000 2.431 193 M HA 0.308 4.788 4.480 0.000 0.000 0.237 193 M C 1.224 177.378 176.300 -0.242 0.000 1.130 193 M CA 0.000 55.055 55.300 -0.408 0.000 1.002 193 M CB 0.584 33.019 32.600 -0.274 0.000 1.524 193 M HN 0.623 nan 8.290 nan 0.000 0.482 194 A N 1.439 124.135 122.820 -0.207 0.000 2.249 194 A HA 0.302 4.622 4.320 0.000 0.000 0.281 194 A C 0.112 177.625 177.584 -0.119 0.000 1.127 194 A CA -0.578 51.385 52.037 -0.124 0.000 0.833 194 A CB 0.218 19.172 19.000 -0.077 0.000 1.140 194 A HN 0.530 nan 8.150 nan 0.000 0.502 195 E N 0.567 120.722 120.200 -0.075 0.000 2.360 195 E HA 0.255 4.605 4.350 0.000 0.000 0.269 195 E C -0.662 175.903 176.600 -0.059 0.000 1.022 195 E CA -0.320 56.041 56.400 -0.066 0.000 0.887 195 E CB 0.107 29.784 29.700 -0.037 0.000 0.990 195 E HN 0.495 nan 8.360 nan 0.000 0.426 196 N N 2.558 121.206 118.700 -0.087 0.000 2.780 196 N HA -0.187 4.553 4.740 0.000 0.000 0.248 196 N C -0.527 174.871 175.510 -0.186 0.000 1.102 196 N CA 1.211 54.209 53.050 -0.087 0.000 0.697 196 N CB -1.020 37.488 38.487 0.035 0.000 1.028 196 N HN 0.793 nan 8.380 nan 0.000 0.554 197 E N -0.622 119.388 120.200 -0.317 0.000 2.539 197 E HA 0.020 4.370 4.350 0.000 0.000 0.215 197 E C -0.243 175.946 176.600 -0.686 0.000 0.965 197 E CA -0.312 55.867 56.400 -0.369 0.000 1.019 197 E CB 0.427 30.025 29.700 -0.169 0.000 1.059 197 E HN 0.154 nan 8.360 nan 0.000 0.496 198 D N 0.278 120.302 120.400 -0.628 0.000 2.383 198 D HA 0.008 4.648 4.640 0.000 0.000 0.245 198 D C -0.723 175.333 176.300 -0.408 0.000 1.263 198 D CA -0.045 53.792 54.000 -0.272 0.000 0.936 198 D CB -0.017 40.789 40.800 0.010 0.000 1.053 198 D HN -0.055 nan 8.370 nan 0.000 0.507 199 F N 2.354 122.378 119.950 0.122 0.000 2.791 199 F HA 0.325 4.852 4.527 0.000 0.000 0.308 199 F C 1.844 177.404 175.800 -0.399 0.000 1.138 199 F CA -0.566 57.281 58.000 -0.255 0.000 1.294 199 F CB 0.160 38.792 39.000 -0.614 0.000 0.975 199 F HN 0.203 nan 8.300 nan 0.000 0.512 200 R N 0.063 120.566 120.500 0.006 0.000 2.066 200 R HA -0.140 4.200 4.340 0.000 0.000 0.232 200 R C 2.407 178.683 176.300 -0.041 0.000 1.131 200 R CA 1.674 57.737 56.100 -0.063 0.000 0.955 200 R CB -0.732 29.478 30.300 -0.150 0.000 0.851 200 R HN 0.452 nan 8.270 nan 0.000 0.432 201 H N 1.065 120.142 119.070 0.012 0.000 2.400 201 H HA -0.174 4.383 4.556 0.000 0.000 0.295 201 H C 1.865 177.209 175.328 0.027 0.000 1.118 201 H CA 1.510 57.569 56.048 0.018 0.000 1.256 201 H CB -0.672 29.103 29.762 0.022 0.000 1.365 201 H HN 0.241 nan 8.280 nan 0.000 0.502 202 L N 0.447 121.338 121.223 -0.555 0.000 2.109 202 L HA -0.069 4.271 4.340 0.000 0.000 0.207 202 L C 2.981 179.790 176.870 -0.102 0.000 1.086 202 L CA 0.682 55.359 54.840 -0.272 0.000 0.760 202 L CB -0.339 41.563 42.059 -0.263 0.000 0.910 202 L HN 0.097 nan 8.230 nan 0.000 0.437 203 V N 0.361 120.216 119.914 -0.099 0.000 2.490 203 V HA -0.265 3.855 4.120 0.000 0.000 0.250 203 V C 2.361 178.465 176.094 0.017 0.000 1.061 203 V CA 1.612 63.913 62.300 0.002 0.000 1.064 203 V CB -0.204 31.642 31.823 0.038 0.000 0.670 203 V HN 0.292 nan 8.190 nan 0.000 0.461 204 I N 0.474 121.058 120.570 0.024 0.000 2.142 204 I HA -0.181 3.990 4.170 0.000 0.000 0.240 204 I C 2.658 178.789 176.117 0.024 0.000 1.078 204 I CA 1.812 63.128 61.300 0.027 0.000 1.343 204 I CB -0.996 37.035 38.000 0.051 0.000 1.046 204 I HN 0.395 nan 8.210 nan 0.000 0.405 205 G N 0.877 109.670 108.800 -0.010 0.000 2.513 205 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 205 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 205 G C 1.675 176.559 174.900 -0.026 0.000 1.160 205 G CA 0.970 46.044 45.100 -0.042 0.000 0.767 205 G HN 0.299 nan 8.290 nan 0.000 0.571 206 M N -0.300 119.274 119.600 -0.042 0.000 2.374 206 M HA 0.006 4.486 4.480 0.000 0.000 0.264 206 M C 2.493 178.733 176.300 -0.100 0.000 1.067 206 M CA 1.285 56.531 55.300 -0.091 0.000 1.103 206 M CB -0.094 32.468 32.600 -0.064 0.000 1.402 206 M HN 0.265 nan 8.290 nan 0.000 0.444 207 Q N 0.130 119.900 119.800 -0.050 0.000 2.137 207 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 207 Q C 1.782 177.756 176.000 -0.044 0.000 0.960 207 Q CA 1.489 57.251 55.803 -0.069 0.000 0.847 207 Q CB -0.393 28.298 28.738 -0.077 0.000 0.915 207 Q HN 0.521 nan 8.270 nan 0.000 0.448 208 Y N -0.032 120.192 120.300 -0.126 0.000 2.207 208 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 208 Y C 1.782 177.611 175.900 -0.117 0.000 1.156 208 Y CA 1.728 59.765 58.100 -0.105 0.000 1.182 208 Y CB -0.255 38.151 38.460 -0.090 0.000 0.979 208 Y HN 0.225 nan 8.280 nan 0.000 0.521 209 A N -0.722 122.111 122.820 0.021 0.000 2.238 209 A HA 0.305 4.625 4.320 0.000 0.000 0.208 209 A C 1.851 179.284 177.584 -0.251 0.000 1.177 209 A CA 0.727 52.665 52.037 -0.166 0.000 0.804 209 A CB -1.327 17.362 19.000 -0.518 0.000 0.823 209 A HN 0.806 nan 8.150 nan 0.000 0.482 210 G N -0.956 107.740 108.800 -0.174 0.000 2.203 210 G HA2 -0.230 3.730 3.960 0.000 0.000 0.263 210 G HA3 -0.230 3.730 3.960 0.000 0.000 0.263 210 G C -0.022 174.761 174.900 -0.196 0.000 1.012 210 G CA 0.416 45.421 45.100 -0.158 0.000 0.749 210 G HN 0.387 nan 8.290 nan 0.000 0.512 211 L N 1.031 122.094 121.223 -0.266 0.000 2.485 211 L HA 0.406 4.746 4.340 0.000 0.000 0.275 211 L C -1.355 175.346 176.870 -0.282 0.000 1.207 211 L CA -0.960 53.718 54.840 -0.269 0.000 0.855 211 L CB 0.266 42.157 42.059 -0.281 0.000 1.114 211 L HN -0.003 nan 8.230 nan 0.000 0.485 212 P HA 0.526 nan 4.420 nan 0.000 0.279 212 P C -1.139 175.577 177.300 -0.973 0.000 1.252 212 P CA -0.562 62.220 63.100 -0.529 0.000 0.811 212 P CB 1.619 33.059 31.700 -0.433 0.000 1.035 213 S N 0.169 115.338 115.700 -0.885 0.000 2.627 213 S HA 0.613 5.083 4.470 0.000 0.000 0.268 213 S C -1.538 172.914 174.600 -0.246 0.000 1.130 213 S CA -0.805 56.942 58.200 -0.756 0.000 0.819 213 S CB 0.418 63.401 63.200 -0.360 0.000 1.100 213 S HN 0.228 nan 8.310 nan 0.000 0.465 214 I N 2.073 122.640 120.570 -0.005 0.000 2.468 214 I HA 0.393 4.563 4.170 0.000 0.000 0.285 214 I C -0.559 175.568 176.117 0.016 0.000 1.039 214 I CA -0.710 60.635 61.300 0.075 0.000 1.074 214 I CB 1.827 39.934 38.000 0.178 0.000 1.228 214 I HN 0.587 nan 8.210 nan 0.000 0.436 215 N N 2.978 121.678 118.700 -0.001 0.000 2.327 215 N HA 0.190 4.930 4.740 0.000 0.000 0.257 215 N C 0.036 175.544 175.510 -0.004 0.000 1.281 215 N CA -0.221 52.834 53.050 0.008 0.000 0.942 215 N CB 0.684 39.165 38.487 -0.011 0.000 1.199 215 N HN 0.615 nan 8.380 nan 0.000 0.532 216 S N -0.308 115.399 115.700 0.012 0.000 2.568 216 S HA 0.063 4.533 4.470 0.000 0.000 0.282 216 S C 1.692 176.298 174.600 0.010 0.000 1.338 216 S CA -0.472 57.724 58.200 -0.007 0.000 1.045 216 S CB 0.113 63.328 63.200 0.025 0.000 0.873 216 S HN 0.437 nan 8.310 nan 0.000 0.516 217 L N 1.066 122.278 121.223 -0.019 0.000 2.191 217 L HA -0.129 4.211 4.340 0.000 0.000 0.212 217 L C 2.861 179.763 176.870 0.052 0.000 1.103 217 L CA 1.768 56.615 54.840 0.011 0.000 0.769 217 L CB -0.720 41.322 42.059 -0.029 0.000 0.908 217 L HN 0.915 nan 8.230 nan 0.000 0.438 218 E N 0.669 120.892 120.200 0.038 0.000 2.038 218 E HA -0.278 4.072 4.350 0.000 0.000 0.195 218 E C 2.300 178.968 176.600 0.114 0.000 1.000 218 E CA 2.053 58.490 56.400 0.061 0.000 0.803 218 E CB 0.040 29.781 29.700 0.069 0.000 0.750 218 E HN 0.544 nan 8.360 nan 0.000 0.448 219 S N 0.307 116.098 115.700 0.151 0.000 2.383 219 S HA -0.134 4.336 4.470 0.000 0.000 0.227 219 S C 2.119 176.851 174.600 0.221 0.000 1.026 219 S CA 1.077 59.417 58.200 0.233 0.000 0.981 219 S CB -0.562 62.805 63.200 0.278 0.000 0.818 219 S HN 0.336 nan 8.310 nan 0.000 0.472 220 I N 0.243 120.905 120.570 0.153 0.000 2.226 220 I HA -0.138 4.032 4.170 0.000 0.000 0.245 220 I C 2.548 178.771 176.117 0.178 0.000 1.100 220 I CA 1.763 63.161 61.300 0.164 0.000 1.374 220 I CB -0.480 37.599 38.000 0.130 0.000 1.057 220 I HN 0.306 nan 8.210 nan 0.000 0.413 221 Y N 2.058 122.362 120.300 0.007 0.000 2.145 221 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 221 Y C 2.370 178.206 175.900 -0.107 0.000 1.145 221 Y CA 1.767 59.830 58.100 -0.061 0.000 1.148 221 Y CB -0.333 38.075 38.460 -0.088 0.000 0.981 221 Y HN 0.169 nan 8.280 nan 0.000 0.507 222 N N -0.631 118.037 118.700 -0.053 0.000 2.396 222 N HA -0.146 4.594 4.740 0.000 0.000 0.180 222 N C 0.994 176.414 175.510 -0.151 0.000 1.028 222 N CA 0.825 53.680 53.050 -0.325 0.000 0.893 222 N CB -0.339 37.451 38.487 -1.161 0.000 0.967 222 N HN 0.320 nan 8.380 nan 0.000 0.440 223 F N 0.451 120.355 119.950 -0.077 0.000 2.804 223 F HA 0.061 4.588 4.527 0.000 0.000 0.303 223 F C 1.625 177.522 175.800 0.161 0.000 1.154 223 F CA -0.066 58.039 58.000 0.176 0.000 1.401 223 F CB -0.168 38.990 39.000 0.262 0.000 1.106 223 F HN 0.019 nan 8.300 nan 0.000 0.568 224 C N -0.012 119.297 119.300 0.016 0.000 2.576 224 C HA 0.068 4.528 4.460 0.000 0.000 0.267 224 C C 0.260 174.930 174.990 -0.534 0.000 1.364 224 C CA 0.178 59.056 59.018 -0.233 0.000 1.723 224 C CB -1.374 26.102 27.740 -0.440 0.000 1.778 224 C HN 0.179 nan 8.230 nan 0.000 0.572 225 D N -0.019 120.290 120.400 -0.151 0.000 2.479 225 D HA 0.102 4.742 4.640 0.000 0.000 0.246 225 D C 0.308 176.831 176.300 0.371 0.000 1.336 225 D CA -0.265 53.806 54.000 0.118 0.000 0.967 225 D CB 1.027 41.852 40.800 0.041 0.000 1.275 225 D HN 0.220 nan 8.370 nan 0.000 0.577 226 K N 1.247 122.050 120.400 0.672 0.000 2.044 226 K HA -0.138 4.182 4.320 0.000 0.000 0.210 226 K C -0.943 175.811 176.600 0.257 0.000 1.049 226 K CA 1.308 57.839 56.287 0.407 0.000 0.927 226 K CB -0.644 32.059 32.500 0.337 0.000 0.713 226 K HN 0.264 nan 8.250 nan 0.000 0.443 227 P HA -0.204 nan 4.420 nan 0.000 0.218 227 P C 0.947 178.275 177.300 0.048 0.000 1.148 227 P CA 0.959 64.061 63.100 0.003 0.000 0.822 227 P CB -0.172 31.367 31.700 -0.268 0.000 0.784 228 W N 0.280 121.515 121.300 -0.109 0.000 2.381 228 W HA -0.142 4.518 4.660 0.000 0.000 0.301 228 W C 1.486 178.039 176.519 0.057 0.000 1.205 228 W CA 0.977 58.291 57.345 -0.053 0.000 1.285 228 W CB -0.404 29.024 29.460 -0.053 0.000 1.133 228 W HN -0.243 nan 8.180 nan 0.000 0.521 229 V N 0.728 120.722 119.914 0.133 0.000 2.358 229 V HA -0.320 3.800 4.120 0.000 0.000 0.246 229 V C 2.013 178.054 176.094 -0.089 0.000 1.047 229 V CA 2.052 64.316 62.300 -0.061 0.000 1.035 229 V CB -1.333 30.338 31.823 -0.252 0.000 0.658 229 V HN 0.089 nan 8.190 nan 0.000 0.452 230 F N 1.314 121.208 119.950 -0.094 0.000 2.202 230 F HA -0.192 4.335 4.527 0.000 0.000 0.301 230 F C 2.290 178.011 175.800 -0.131 0.000 1.082 230 F CA 1.279 59.233 58.000 -0.078 0.000 1.313 230 F CB -0.353 38.631 39.000 -0.027 0.000 1.024 230 F HN 0.092 nan 8.300 nan 0.000 0.495 231 A N -0.374 122.427 122.820 -0.033 0.000 1.978 231 A HA -0.216 4.104 4.320 0.000 0.000 0.220 231 A C 2.155 179.571 177.584 -0.279 0.000 1.170 231 A CA 1.596 53.536 52.037 -0.161 0.000 0.636 231 A CB -0.578 18.256 19.000 -0.278 0.000 0.810 231 A HN 0.453 nan 8.150 nan 0.000 0.448 232 Q N -0.683 118.891 119.800 -0.377 0.000 2.079 232 Q HA -0.098 4.243 4.340 0.000 0.000 0.200 232 Q C 2.172 177.966 176.000 -0.344 0.000 0.974 232 Q CA 1.586 57.133 55.803 -0.427 0.000 0.840 232 Q CB -0.439 27.932 28.738 -0.611 0.000 0.898 232 Q HN 0.793 nan 8.270 nan 0.000 0.430 233 M N -0.027 119.365 119.600 -0.346 0.000 2.159 233 M HA -0.141 4.340 4.480 0.000 0.000 0.263 233 M C 2.242 178.405 176.300 -0.230 0.000 1.063 233 M CA 0.990 56.105 55.300 -0.308 0.000 1.110 233 M CB -0.294 32.037 32.600 -0.448 0.000 1.374 233 M HN -0.045 nan 8.290 nan 0.000 0.411 234 V N 0.320 120.085 119.914 -0.248 0.000 2.490 234 V HA -0.230 3.890 4.120 0.000 0.000 0.250 234 V C 2.585 178.688 176.094 0.015 0.000 1.061 234 V CA 1.934 64.215 62.300 -0.033 0.000 1.064 234 V CB -1.124 30.708 31.823 0.016 0.000 0.670 234 V HN 0.521 nan 8.190 nan 0.000 0.461 235 A N -0.310 122.441 122.820 -0.115 0.000 1.968 235 A HA -0.053 4.267 4.320 0.000 0.000 0.217 235 A C 2.146 179.626 177.584 -0.172 0.000 1.169 235 A CA 1.315 53.271 52.037 -0.135 0.000 0.638 235 A CB -0.405 18.486 19.000 -0.183 0.000 0.812 235 A HN 0.499 nan 8.150 nan 0.000 0.446 236 I N -1.670 118.745 120.570 -0.259 0.000 2.315 236 I HA -0.184 3.986 4.170 0.000 0.000 0.248 236 I C 2.293 178.222 176.117 -0.313 0.000 1.117 236 I CA 1.190 62.243 61.300 -0.411 0.000 1.404 236 I CB -0.302 37.250 38.000 -0.746 0.000 1.071 236 I HN 0.434 nan 8.210 nan 0.000 0.419 237 F N 2.189 121.973 119.950 -0.277 0.000 2.095 237 F HA -0.236 4.291 4.527 0.000 0.000 0.298 237 F C 2.371 178.148 175.800 -0.038 0.000 1.104 237 F CA 1.745 59.744 58.000 -0.001 0.000 1.232 237 F CB -0.373 38.685 39.000 0.098 0.000 0.987 237 F HN -0.150 nan 8.300 nan 0.000 0.475 238 K N -0.687 119.591 120.400 -0.204 0.000 2.097 238 K HA -0.122 4.198 4.320 0.000 0.000 0.206 238 K C 2.002 178.468 176.600 -0.224 0.000 1.049 238 K CA 1.815 57.933 56.287 -0.281 0.000 0.933 238 K CB -0.385 32.027 32.500 -0.148 0.000 0.717 238 K HN 0.277 nan 8.250 nan 0.000 0.442 239 T N 1.330 115.776 114.554 -0.180 0.000 2.851 239 T HA 0.005 4.355 4.350 0.000 0.000 0.262 239 T C 1.742 176.364 174.700 -0.129 0.000 1.043 239 T CA 0.855 62.865 62.100 -0.150 0.000 1.140 239 T CB 0.058 68.838 68.868 -0.148 0.000 0.872 239 T HN 0.093 nan 8.240 nan 0.000 0.446 240 L N 0.037 121.186 121.223 -0.123 0.000 2.354 240 L HA 0.342 4.682 4.340 0.000 0.000 0.212 240 L C 1.355 178.212 176.870 -0.020 0.000 1.091 240 L CA 0.047 54.862 54.840 -0.043 0.000 0.828 240 L CB -0.632 41.439 42.059 0.021 0.000 0.973 240 L HN 0.447 nan 8.230 nan 0.000 0.461 241 G N -0.681 108.060 108.800 -0.099 0.000 2.730 241 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 241 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 241 G C 0.575 175.514 174.900 0.066 0.000 1.343 241 G CA -0.488 44.526 45.100 -0.142 0.000 0.826 241 G HN 0.214 nan 8.290 nan 0.000 0.582 242 G N -0.411 108.452 108.800 0.106 0.000 2.459 242 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 242 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 242 G C 1.441 176.450 174.900 0.181 0.000 1.183 242 G CA 1.697 46.979 45.100 0.303 0.000 0.776 242 G HN 1.020 nan 8.290 nan 0.000 0.552 243 E N 1.140 121.412 120.200 0.119 0.000 2.086 243 E HA -0.230 4.120 4.350 0.000 0.000 0.200 243 E C 2.340 179.039 176.600 0.165 0.000 1.012 243 E CA 1.666 58.130 56.400 0.106 0.000 0.812 243 E CB -0.182 29.560 29.700 0.070 0.000 0.743 243 E HN 0.523 nan 8.360 nan 0.000 0.453 244 K N -1.439 119.077 120.400 0.194 0.000 2.211 244 K HA -0.010 4.310 4.320 0.000 0.000 0.201 244 K C 0.706 177.581 176.600 0.458 0.000 1.052 244 K CA 0.306 56.764 56.287 0.286 0.000 0.973 244 K CB 0.334 32.966 32.500 0.220 0.000 0.766 244 K HN -0.017 nan 8.250 nan 0.000 0.466 245 F N 3.445 123.506 119.950 0.185 0.000 2.686 245 F HA 0.248 4.775 4.527 0.000 0.000 0.365 245 F C -2.596 173.231 175.800 0.046 0.000 1.196 245 F CA -2.799 55.247 58.000 0.075 0.000 1.198 245 F CB 1.423 40.477 39.000 0.090 0.000 1.454 245 F HN -0.188 nan 8.300 nan 0.000 0.539 246 P HA 0.058 nan 4.420 nan 0.000 0.249 246 P C -0.391 176.584 177.300 -0.541 0.000 1.737 246 P CA -0.037 62.878 63.100 -0.309 0.000 1.128 246 P CB 0.586 32.123 31.700 -0.272 0.000 1.942 247 L N 4.273 125.138 121.223 -0.597 0.000 2.380 247 L HA 0.241 4.581 4.340 0.000 0.000 0.273 247 L C 0.344 176.974 176.870 -0.399 0.000 1.138 247 L CA -0.690 53.771 54.840 -0.633 0.000 0.832 247 L CB 0.230 41.820 42.059 -0.782 0.000 1.124 247 L HN 0.201 nan 8.230 nan 0.000 0.454 248 I N 3.912 124.427 120.570 -0.092 0.000 2.754 248 I HA 0.043 4.213 4.170 0.000 0.000 0.285 248 I C 0.261 176.396 176.117 0.029 0.000 1.166 248 I CA -0.141 61.209 61.300 0.084 0.000 1.417 248 I CB 0.448 38.553 38.000 0.174 0.000 1.382 248 I HN 0.683 nan 8.210 nan 0.000 0.588 249 E N 6.822 127.024 120.200 0.003 0.000 2.344 249 E HA 0.132 4.483 4.350 0.000 0.000 0.270 249 E C -0.726 175.863 176.600 -0.019 0.000 1.021 249 E CA -0.061 56.329 56.400 -0.016 0.000 0.887 249 E CB 0.963 30.652 29.700 -0.019 0.000 0.997 249 E HN 0.456 nan 8.360 nan 0.000 0.429 250 Q N 1.601 121.386 119.800 -0.024 0.000 2.416 250 Q HA 0.341 4.681 4.340 0.000 0.000 0.281 250 Q C -1.486 174.444 176.000 -0.117 0.000 1.067 250 Q CA -0.609 55.117 55.803 -0.128 0.000 0.809 250 Q CB 2.387 30.892 28.738 -0.387 0.000 1.418 250 Q HN 0.436 nan 8.270 nan 0.000 0.411 251 T N 2.202 116.657 114.554 -0.166 0.000 2.824 251 T HA 0.331 4.681 4.350 0.000 0.000 0.282 251 T C -1.666 172.835 174.700 -0.332 0.000 0.993 251 T CA -0.314 61.634 62.100 -0.254 0.000 0.967 251 T CB 0.483 69.141 68.868 -0.350 0.000 0.960 251 T HN 0.431 nan 8.240 nan 0.000 0.441 252 Y N 3.408 123.467 120.300 -0.402 0.000 2.328 252 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 252 Y C -1.533 174.156 175.900 -0.352 0.000 1.008 252 Y CA -1.247 56.673 58.100 -0.299 0.000 1.129 252 Y CB 0.582 38.947 38.460 -0.157 0.000 1.185 252 Y HN 0.591 nan 8.280 nan 0.000 0.476 253 Y N 8.471 128.436 120.300 -0.559 0.000 2.402 253 Y HA 0.341 4.891 4.550 0.000 0.000 0.332 253 Y C -1.805 173.669 175.900 -0.710 0.000 0.960 253 Y CA -2.721 55.113 58.100 -0.443 0.000 1.228 253 Y CB 1.281 39.630 38.460 -0.185 0.000 1.120 253 Y HN 0.588 nan 8.280 nan 0.000 0.491 254 P HA -0.165 nan 4.420 nan 0.000 0.217 254 P C -0.628 176.673 177.300 0.002 0.000 1.148 254 P CA 1.589 64.573 63.100 -0.193 0.000 0.828 254 P CB 0.304 32.042 31.700 0.065 0.000 0.783 255 N N -4.226 114.474 118.700 0.000 0.000 3.179 255 N HA -0.004 4.736 4.740 0.000 0.000 0.250 255 N C 0.850 176.347 175.510 -0.022 0.000 1.507 255 N CA -0.755 52.316 53.050 0.035 0.000 0.883 255 N CB -0.493 38.026 38.487 0.053 0.000 1.435 255 N HN -0.110 nan 8.380 nan 0.000 0.532 256 H N -0.271 118.755 119.070 -0.074 0.000 2.456 256 H HA 0.071 4.627 4.556 0.000 0.000 0.296 256 H C 0.853 176.110 175.328 -0.117 0.000 1.079 256 H CA 1.312 57.277 56.048 -0.139 0.000 1.322 256 H CB -0.031 29.650 29.762 -0.135 0.000 1.388 256 H HN 0.548 nan 8.280 nan 0.000 0.538 257 R N 0.512 120.517 120.500 -0.825 0.000 2.096 257 R HA -0.067 4.273 4.340 0.000 0.000 0.235 257 R C 1.991 178.177 176.300 -0.191 0.000 1.127 257 R CA 1.194 56.989 56.100 -0.509 0.000 0.968 257 R CB 0.070 30.108 30.300 -0.436 0.000 0.861 257 R HN 0.361 nan 8.270 nan 0.000 0.440 258 E N 0.383 120.525 120.200 -0.096 0.000 2.516 258 E HA -0.068 4.282 4.350 0.000 0.000 0.199 258 E C 1.251 177.920 176.600 0.115 0.000 1.069 258 E CA 0.569 57.010 56.400 0.070 0.000 0.876 258 E CB 0.079 29.889 29.700 0.183 0.000 0.843 258 E HN 0.408 nan 8.360 nan 0.000 0.530 259 M N 0.157 119.657 119.600 -0.168 0.000 2.691 259 M HA 0.036 4.516 4.480 0.000 0.000 0.227 259 M C 1.583 177.909 176.300 0.043 0.000 1.120 259 M CA 0.234 55.308 55.300 -0.376 0.000 1.034 259 M CB 0.042 32.246 32.600 -0.660 0.000 1.675 259 M HN 0.034 nan 8.290 nan 0.000 0.514 260 L N -0.628 120.640 121.223 0.075 0.000 2.395 260 L HA -0.018 4.322 4.340 0.000 0.000 0.218 260 L C 0.665 177.625 176.870 0.150 0.000 1.130 260 L CA 0.558 55.469 54.840 0.118 0.000 0.826 260 L CB -0.197 41.904 42.059 0.070 0.000 0.941 260 L HN 0.063 nan 8.230 nan 0.000 0.451 261 T N 2.764 117.430 114.554 0.187 0.000 2.855 261 T HA 0.271 4.621 4.350 0.000 0.000 0.290 261 T C 0.243 175.043 174.700 0.165 0.000 0.941 261 T CA -0.166 62.036 62.100 0.169 0.000 1.030 261 T CB -0.141 68.844 68.868 0.195 0.000 0.935 261 T HN 0.033 nan 8.240 nan 0.000 0.564 262 L N 6.892 128.124 121.223 0.014 0.000 2.367 262 L HA 0.373 4.713 4.340 0.000 0.000 0.275 262 L C -1.174 175.470 176.870 -0.376 0.000 1.129 262 L CA -1.746 52.955 54.840 -0.231 0.000 0.839 262 L CB -0.062 41.884 42.059 -0.189 0.000 1.133 262 L HN 0.375 nan 8.230 nan 0.000 0.453 263 P HA 0.200 nan 4.420 nan 0.000 0.279 263 P C -0.589 176.209 177.300 -0.836 0.000 1.276 263 P CA -0.487 62.273 63.100 -0.568 0.000 0.801 263 P CB 0.900 32.312 31.700 -0.480 0.000 1.127 264 T N 1.263 115.487 114.554 -0.551 0.000 2.780 264 T HA 0.338 4.688 4.350 0.000 0.000 0.294 264 T C 0.031 174.438 174.700 -0.488 0.000 0.949 264 T CA 0.158 61.973 62.100 -0.474 0.000 1.074 264 T CB -0.404 68.328 68.868 -0.228 0.000 0.910 264 T HN 0.105 nan 8.240 nan 0.000 0.501 265 F N 4.703 124.579 119.950 -0.123 0.000 2.382 265 F HA 0.417 4.944 4.527 0.000 0.000 0.331 265 F C -1.146 174.615 175.800 -0.066 0.000 1.121 265 F CA -2.274 55.665 58.000 -0.102 0.000 1.183 265 F CB -0.024 38.918 39.000 -0.097 0.000 1.207 265 F HN 0.356 nan 8.300 nan 0.000 0.555 266 P HA 0.443 nan 4.420 nan 0.000 0.281 266 P C -1.261 176.111 177.300 0.120 0.000 1.249 266 P CA -0.338 62.873 63.100 0.184 0.000 0.810 266 P CB 1.780 33.539 31.700 0.097 0.000 1.008 267 V N -0.711 119.279 119.914 0.127 0.000 3.001 267 V HA 0.574 4.694 4.120 0.000 0.000 0.314 267 V C -0.479 175.608 176.094 -0.011 0.000 1.099 267 V CA -1.023 61.307 62.300 0.049 0.000 0.989 267 V CB 1.899 33.749 31.823 0.045 0.000 1.040 267 V HN 0.258 nan 8.190 nan 0.000 0.434 268 V N 2.912 122.808 119.914 -0.031 0.000 2.370 268 V HA 0.446 4.566 4.120 0.000 0.000 0.279 268 V C 0.026 176.148 176.094 0.047 0.000 1.029 268 V CA -0.377 61.872 62.300 -0.086 0.000 0.870 268 V CB 1.484 33.255 31.823 -0.088 0.000 0.984 268 V HN 0.755 nan 8.190 nan 0.000 0.451 269 V N 6.366 126.332 119.914 0.086 0.000 2.407 269 V HA 0.401 4.521 4.120 0.000 0.000 0.278 269 V C 0.082 176.243 176.094 0.111 0.000 1.037 269 V CA -0.722 61.656 62.300 0.130 0.000 0.900 269 V CB 1.572 33.470 31.823 0.124 0.000 0.983 269 V HN 0.820 nan 8.190 nan 0.000 0.459 270 K N 6.214 126.683 120.400 0.114 0.000 2.449 270 K HA 0.563 4.883 4.320 0.000 0.000 0.257 270 K C -0.896 175.770 176.600 0.110 0.000 0.989 270 K CA -0.381 55.969 56.287 0.106 0.000 0.916 270 K CB 1.735 34.302 32.500 0.111 0.000 1.136 270 K HN 0.525 nan 8.250 nan 0.000 0.439 271 I N 2.675 123.283 120.570 0.062 0.000 2.441 271 I HA 0.117 4.287 4.170 0.000 0.000 0.287 271 I C 1.282 177.396 176.117 -0.004 0.000 1.049 271 I CA 0.495 61.814 61.300 0.031 0.000 1.381 271 I CB 0.614 38.598 38.000 -0.027 0.000 1.409 271 I HN 0.890 nan 8.210 nan 0.000 0.523 272 G N 5.365 114.135 108.800 -0.050 0.000 2.581 272 G HA2 -0.310 3.650 3.960 0.000 0.000 0.291 272 G HA3 -0.310 3.650 3.960 0.000 0.000 0.291 272 G C -0.164 174.777 174.900 0.069 0.000 1.277 272 G CA -0.130 44.814 45.100 -0.260 0.000 0.959 272 G HN 0.849 nan 8.290 nan 0.000 0.554 273 H N 1.000 120.018 119.070 -0.087 0.000 2.762 273 H HA 0.652 5.208 4.556 0.000 0.000 0.310 273 H C 0.010 175.153 175.328 -0.309 0.000 1.004 273 H CA 0.362 56.394 56.048 -0.027 0.000 1.267 273 H CB 0.438 30.317 29.762 0.195 0.000 1.437 273 H HN 1.264 nan 8.280 nan 0.000 0.498 274 A N 5.237 127.669 122.820 -0.646 0.000 2.593 274 A HA 0.557 4.877 4.320 0.000 0.000 0.290 274 A C -1.417 175.634 177.584 -0.887 0.000 1.126 274 A CA -0.740 50.888 52.037 -0.682 0.000 0.695 274 A CB 1.839 20.657 19.000 -0.303 0.000 1.290 274 A HN 0.783 nan 8.150 nan 0.000 0.414 275 H N -0.305 118.666 119.070 -0.165 0.000 2.812 275 H HA 0.555 5.111 4.556 0.000 0.000 0.355 275 H C 0.133 175.450 175.328 -0.019 0.000 1.207 275 H CA -0.094 55.888 56.048 -0.111 0.000 1.217 275 H CB 1.450 31.126 29.762 -0.144 0.000 1.874 275 H HN 0.798 nan 8.280 nan 0.000 0.581 276 S N 0.237 116.045 115.700 0.181 0.000 3.378 276 S HA -0.214 4.256 4.470 0.000 0.000 0.365 276 S C 1.377 175.998 174.600 0.035 0.000 0.951 276 S CA 1.196 59.459 58.200 0.106 0.000 1.274 276 S CB -1.480 61.781 63.200 0.103 0.000 0.915 276 S HN 1.199 nan 8.310 nan 0.000 0.513 277 G N 0.408 109.219 108.800 0.017 0.000 2.304 277 G HA2 -0.398 3.562 3.960 0.000 0.000 0.252 277 G HA3 -0.398 3.562 3.960 0.000 0.000 0.252 277 G C 0.227 175.106 174.900 -0.034 0.000 1.014 277 G CA 0.453 45.530 45.100 -0.038 0.000 0.619 277 G HN 0.761 nan 8.290 nan 0.000 0.525 278 M N 1.238 120.819 119.600 -0.032 0.000 2.248 278 M HA 0.387 4.867 4.480 0.000 0.000 0.343 278 M C 1.613 177.885 176.300 -0.047 0.000 1.243 278 M CA 2.140 57.413 55.300 -0.045 0.000 1.025 278 M CB 0.136 32.701 32.600 -0.059 0.000 1.759 278 M HN 1.722 nan 8.290 nan 0.000 0.452 279 G N 3.339 112.119 108.800 -0.034 0.000 2.168 279 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 279 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 279 G C -0.393 174.521 174.900 0.023 0.000 0.997 279 G CA 0.544 45.629 45.100 -0.024 0.000 0.708 279 G HN 0.672 nan 8.290 nan 0.000 0.520 280 K N -0.211 120.225 120.400 0.060 0.000 2.274 280 K HA 0.665 4.985 4.320 0.000 0.000 0.262 280 K C -0.469 176.274 176.600 0.238 0.000 0.961 280 K CA -0.804 55.574 56.287 0.151 0.000 0.833 280 K CB 2.912 35.523 32.500 0.184 0.000 1.102 280 K HN 0.057 nan 8.250 nan 0.000 0.436 281 V N 2.651 122.697 119.914 0.221 0.000 2.709 281 V HA 0.301 4.421 4.120 0.000 0.000 0.308 281 V C -0.549 175.572 176.094 0.044 0.000 1.062 281 V CA -1.034 61.384 62.300 0.198 0.000 0.901 281 V CB 1.932 33.802 31.823 0.078 0.000 1.003 281 V HN 0.653 nan 8.190 nan 0.000 0.425 282 K N 2.978 123.314 120.400 -0.106 0.000 2.234 282 K HA 0.632 4.952 4.320 0.000 0.000 0.282 282 K C -1.248 175.193 176.600 -0.264 0.000 1.039 282 K CA -0.239 55.718 56.287 -0.551 0.000 0.928 282 K CB 1.267 33.091 32.500 -1.127 0.000 1.039 282 K HN 0.488 nan 8.250 nan 0.000 0.470 283 V N 5.072 124.886 119.914 -0.168 0.000 2.443 283 V HA 0.165 4.285 4.120 0.000 0.000 0.293 283 V C 0.088 176.149 176.094 -0.056 0.000 1.021 283 V CA -0.571 61.709 62.300 -0.035 0.000 0.848 283 V CB 1.362 33.299 31.823 0.190 0.000 0.998 283 V HN 0.969 nan 8.190 nan 0.000 0.424 284 E N 2.994 123.087 120.200 -0.178 0.000 2.400 284 E HA 0.091 4.442 4.350 0.000 0.000 0.195 284 E C 0.151 176.488 176.600 -0.437 0.000 1.012 284 E CA 0.392 56.665 56.400 -0.211 0.000 0.875 284 E CB 0.430 30.030 29.700 -0.166 0.000 0.859 284 E HN 0.934 nan 8.360 nan 0.000 0.498 285 N N -1.971 116.304 118.700 -0.707 0.000 2.825 285 N HA 0.003 4.743 4.740 0.000 0.000 0.253 285 N C 0.353 175.196 175.510 -1.111 0.000 1.426 285 N CA -0.716 51.766 53.050 -0.948 0.000 0.851 285 N CB 0.504 38.785 38.487 -0.343 0.000 1.470 285 N HN -0.176 nan 8.380 nan 0.000 0.517 286 H N -0.476 118.031 119.070 -0.938 0.000 2.319 286 H HA -0.216 4.340 4.556 0.000 0.000 0.297 286 H C 0.346 175.573 175.328 -0.168 0.000 1.097 286 H CA 2.139 57.960 56.048 -0.379 0.000 1.285 286 H CB -0.023 29.593 29.762 -0.244 0.000 1.368 286 H HN 0.647 nan 8.280 nan 0.000 0.495 287 Y N 1.430 121.520 120.300 -0.349 0.000 2.145 287 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 287 Y C 2.646 178.418 175.900 -0.213 0.000 1.145 287 Y CA 1.577 59.483 58.100 -0.323 0.000 1.148 287 Y CB -0.531 37.827 38.460 -0.170 0.000 0.981 287 Y HN 0.301 nan 8.280 nan 0.000 0.507 288 D N -0.984 119.404 120.400 -0.019 0.000 2.218 288 D HA -0.175 4.465 4.640 0.000 0.000 0.204 288 D C 1.955 178.247 176.300 -0.013 0.000 0.976 288 D CA 0.890 54.865 54.000 -0.042 0.000 0.853 288 D CB -0.530 40.224 40.800 -0.077 0.000 0.939 288 D HN 0.281 nan 8.370 nan 0.000 0.481 289 F N 1.313 121.167 119.950 -0.160 0.000 2.206 289 F HA -0.073 4.454 4.527 0.000 0.000 0.298 289 F C 2.301 178.062 175.800 -0.065 0.000 1.090 289 F CA 1.111 59.088 58.000 -0.039 0.000 1.323 289 F CB -0.022 39.081 39.000 0.171 0.000 1.028 289 F HN -0.133 nan 8.300 nan 0.000 0.492 290 Q N -0.100 119.681 119.800 -0.032 0.000 2.170 290 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 290 Q C 1.714 177.633 176.000 -0.135 0.000 0.976 290 Q CA 1.693 57.433 55.803 -0.104 0.000 0.858 290 Q CB -0.190 28.485 28.738 -0.104 0.000 0.907 290 Q HN 0.353 nan 8.270 nan 0.000 0.433 291 D N 0.180 120.514 120.400 -0.110 0.000 2.084 291 D HA -0.124 4.516 4.640 0.000 0.000 0.196 291 D C 1.749 177.963 176.300 -0.145 0.000 0.985 291 D CA 0.831 54.769 54.000 -0.103 0.000 0.826 291 D CB -0.044 40.712 40.800 -0.074 0.000 0.978 291 D HN 0.117 nan 8.370 nan 0.000 0.456 292 I N 1.259 121.720 120.570 -0.181 0.000 2.208 292 I HA -0.205 3.965 4.170 0.000 0.000 0.245 292 I C 2.421 178.372 176.117 -0.276 0.000 1.097 292 I CA 0.769 61.943 61.300 -0.211 0.000 1.363 292 I CB -1.379 36.487 38.000 -0.223 0.000 1.051 292 I HN -0.110 nan 8.210 nan 0.000 0.413 293 A N 0.846 123.431 122.820 -0.392 0.000 1.940 293 A HA -0.228 4.092 4.320 0.000 0.000 0.219 293 A C 2.536 180.004 177.584 -0.194 0.000 1.176 293 A CA 2.363 54.193 52.037 -0.345 0.000 0.631 293 A CB -0.871 17.897 19.000 -0.388 0.000 0.814 293 A HN 0.560 nan 8.150 nan 0.000 0.446 294 S N -0.669 114.930 115.700 -0.169 0.000 2.423 294 S HA -0.075 4.395 4.470 0.000 0.000 0.231 294 S C 1.689 176.182 174.600 -0.179 0.000 1.014 294 S CA 1.387 59.494 58.200 -0.155 0.000 0.965 294 S CB -0.557 62.575 63.200 -0.113 0.000 0.785 294 S HN 0.238 nan 8.310 nan 0.000 0.495 295 V N 1.365 121.182 119.914 -0.162 0.000 2.407 295 V HA -0.043 4.077 4.120 0.000 0.000 0.245 295 V C 2.640 178.639 176.094 -0.158 0.000 1.041 295 V CA 1.287 63.501 62.300 -0.145 0.000 1.040 295 V CB -0.619 31.133 31.823 -0.119 0.000 0.671 295 V HN 0.449 nan 8.190 nan 0.000 0.455 296 V N 0.853 120.670 119.914 -0.161 0.000 2.380 296 V HA -0.317 3.803 4.120 0.000 0.000 0.251 296 V C 2.706 178.703 176.094 -0.162 0.000 1.063 296 V CA 2.044 64.265 62.300 -0.132 0.000 1.055 296 V CB -1.200 30.553 31.823 -0.116 0.000 0.657 296 V HN 0.573 nan 8.190 nan 0.000 0.455 297 A N -0.632 122.004 122.820 -0.307 0.000 2.076 297 A HA -0.111 4.209 4.320 0.000 0.000 0.220 297 A C 2.128 179.523 177.584 -0.316 0.000 1.160 297 A CA 1.536 53.219 52.037 -0.590 0.000 0.653 297 A CB -0.379 17.995 19.000 -1.043 0.000 0.801 297 A HN 0.557 nan 8.150 nan 0.000 0.455 298 L N -0.740 120.357 121.223 -0.210 0.000 2.416 298 L HA -0.035 4.305 4.340 0.000 0.000 0.216 298 L C 2.665 179.468 176.870 -0.112 0.000 1.098 298 L CA 1.426 56.179 54.840 -0.144 0.000 0.840 298 L CB -0.616 41.372 42.059 -0.119 0.000 0.981 298 L HN 0.595 nan 8.230 nan 0.000 0.462 299 T N -3.601 110.886 114.554 -0.112 0.000 3.085 299 T HA -0.090 4.260 4.350 0.000 0.000 0.263 299 T C 0.922 175.569 174.700 -0.089 0.000 1.127 299 T CA -0.059 61.982 62.100 -0.099 0.000 1.103 299 T CB -0.136 68.669 68.868 -0.105 0.000 0.921 299 T HN 0.356 nan 8.240 nan 0.000 0.510 300 Q N 0.972 120.723 119.800 -0.081 0.000 2.435 300 Q HA -0.168 4.172 4.340 0.000 0.000 0.312 300 Q C -0.011 175.963 176.000 -0.043 0.000 1.333 300 Q CA 0.832 56.609 55.803 -0.044 0.000 0.883 300 Q CB -2.180 26.536 28.738 -0.037 0.000 1.170 300 Q HN 0.673 nan 8.270 nan 0.000 0.443 301 T N -1.681 112.832 114.554 -0.068 0.000 2.716 301 T HA 0.603 4.953 4.350 0.000 0.000 0.286 301 T C -1.035 173.628 174.700 -0.061 0.000 1.052 301 T CA -0.676 61.343 62.100 -0.135 0.000 1.024 301 T CB 0.835 69.529 68.868 -0.290 0.000 1.349 301 T HN 0.272 nan 8.240 nan 0.000 0.525 302 Y N 0.331 120.661 120.300 0.049 0.000 2.295 302 Y HA 0.808 5.358 4.550 0.000 0.000 0.331 302 Y C -0.119 175.786 175.900 0.009 0.000 1.311 302 Y CA -1.266 56.832 58.100 -0.004 0.000 1.430 302 Y CB 0.066 38.553 38.460 0.045 0.000 1.339 302 Y HN 0.741 nan 8.280 nan 0.000 0.552 303 A N 0.622 123.598 122.820 0.259 0.000 2.587 303 A HA 0.765 5.085 4.320 0.000 0.000 0.293 303 A C -0.713 177.027 177.584 0.260 0.000 1.087 303 A CA -0.321 51.861 52.037 0.241 0.000 0.692 303 A CB 1.097 20.164 19.000 0.111 0.000 1.291 303 A HN 1.200 nan 8.150 nan 0.000 0.407 304 T N -1.397 113.298 114.554 0.235 0.000 2.924 304 T HA 0.878 5.228 4.350 0.000 0.000 0.291 304 T C -0.378 174.446 174.700 0.207 0.000 1.045 304 T CA -0.157 62.044 62.100 0.169 0.000 1.015 304 T CB 1.850 70.736 68.868 0.030 0.000 1.103 304 T HN 2.152 nan 8.240 nan 0.000 0.496 305 A N 1.914 124.842 122.820 0.181 0.000 2.381 305 A HA 0.774 5.094 4.320 0.000 0.000 0.299 305 A C -0.510 177.088 177.584 0.023 0.000 1.049 305 A CA -0.872 51.279 52.037 0.190 0.000 0.715 305 A CB 1.152 20.386 19.000 0.391 0.000 1.222 305 A HN 1.067 nan 8.150 nan 0.000 0.428 306 E N 2.695 122.889 120.200 -0.011 0.000 2.367 306 E HA 0.614 4.964 4.350 0.000 0.000 0.273 306 E C -3.046 173.509 176.600 -0.075 0.000 0.903 306 E CA -2.338 54.023 56.400 -0.065 0.000 0.764 306 E CB 2.523 32.178 29.700 -0.075 0.000 1.252 306 E HN 0.323 nan 8.360 nan 0.000 0.446 307 P HA -0.062 nan 4.420 nan 0.000 0.264 307 P C -0.668 176.543 177.300 -0.148 0.000 1.183 307 P CA 0.043 63.061 63.100 -0.137 0.000 0.763 307 P CB 0.117 31.703 31.700 -0.191 0.000 0.807 308 F N 5.354 125.159 119.950 -0.242 0.000 2.471 308 F HA 0.207 4.734 4.527 0.000 0.000 0.365 308 F C -0.083 175.547 175.800 -0.283 0.000 1.095 308 F CA -0.824 57.000 58.000 -0.293 0.000 1.174 308 F CB -0.073 38.735 39.000 -0.319 0.000 1.105 308 F HN 0.118 nan 8.300 nan 0.000 0.535 309 I N 5.732 125.747 120.570 -0.925 0.000 2.395 309 I HA 0.084 4.254 4.170 0.000 0.000 0.289 309 I C 0.196 175.646 176.117 -1.112 0.000 1.023 309 I CA -0.434 60.343 61.300 -0.873 0.000 1.350 309 I CB 0.756 38.336 38.000 -0.699 0.000 1.409 309 I HN 0.494 nan 8.210 nan 0.000 0.507 310 D N 6.139 126.113 120.400 -0.711 0.000 2.344 310 D HA 0.370 5.010 4.640 0.000 0.000 0.253 310 D C -0.356 175.772 176.300 -0.287 0.000 1.255 310 D CA 0.021 53.746 54.000 -0.457 0.000 0.894 310 D CB 0.877 41.556 40.800 -0.201 0.000 1.067 310 D HN 0.625 nan 8.370 nan 0.000 0.492 311 A N 4.095 126.781 122.820 -0.222 0.000 2.324 311 A HA 0.340 4.660 4.320 0.000 0.000 0.330 311 A C 1.101 178.666 177.584 -0.033 0.000 1.165 311 A CA -0.628 51.334 52.037 -0.124 0.000 0.813 311 A CB 1.263 20.201 19.000 -0.103 0.000 1.197 311 A HN 0.552 nan 8.150 nan 0.000 0.484 312 K N -0.153 120.204 120.400 -0.072 0.000 2.076 312 K HA 0.118 4.438 4.320 0.000 0.000 0.204 312 K C -0.479 176.201 176.600 0.133 0.000 1.051 312 K CA 1.528 57.828 56.287 0.022 0.000 0.949 312 K CB -0.075 32.427 32.500 0.004 0.000 0.726 312 K HN 0.799 nan 8.250 nan 0.000 0.443 313 Y N -1.869 118.533 120.300 0.170 0.000 2.741 313 Y HA 0.370 4.920 4.550 0.000 0.000 0.339 313 Y C -1.657 174.363 175.900 0.199 0.000 1.226 313 Y CA -1.969 56.228 58.100 0.162 0.000 1.072 313 Y CB 0.465 39.007 38.460 0.137 0.000 1.331 313 Y HN -0.244 nan 8.280 nan 0.000 0.453 314 D N 1.099 121.742 120.400 0.406 0.000 2.329 314 D HA 0.642 5.282 4.640 0.000 0.000 0.246 314 D C -0.795 175.748 176.300 0.405 0.000 1.111 314 D CA 0.102 54.318 54.000 0.361 0.000 0.941 314 D CB 1.131 42.111 40.800 0.300 0.000 1.169 314 D HN 0.582 nan 8.370 nan 0.000 0.441 315 I N 1.180 121.944 120.570 0.324 0.000 2.533 315 I HA 0.388 4.558 4.170 0.000 0.000 0.290 315 I C -0.530 175.678 176.117 0.151 0.000 1.056 315 I CA -0.756 60.687 61.300 0.237 0.000 1.057 315 I CB 2.018 40.149 38.000 0.219 0.000 1.240 315 I HN 0.069 nan 8.210 nan 0.000 0.423 316 R N 5.273 125.851 120.500 0.129 0.000 2.483 316 R HA 0.615 4.955 4.340 0.000 0.000 0.303 316 R C -1.800 174.569 176.300 0.114 0.000 0.987 316 R CA -0.525 55.649 56.100 0.123 0.000 0.881 316 R CB 2.090 32.486 30.300 0.160 0.000 1.177 316 R HN 0.408 nan 8.270 nan 0.000 0.451 317 V N 5.652 125.619 119.914 0.087 0.000 2.350 317 V HA 0.241 4.361 4.120 0.000 0.000 0.276 317 V C 0.020 176.218 176.094 0.173 0.000 1.028 317 V CA -0.575 61.779 62.300 0.091 0.000 0.860 317 V CB 1.241 33.109 31.823 0.075 0.000 0.990 317 V HN 0.736 nan 8.190 nan 0.000 0.453 318 Q N 3.856 123.779 119.800 0.205 0.000 2.297 318 Q HA 0.773 5.113 4.340 0.000 0.000 0.268 318 Q C -0.809 175.345 176.000 0.257 0.000 1.045 318 Q CA -1.131 54.804 55.803 0.219 0.000 0.861 318 Q CB 2.636 31.506 28.738 0.220 0.000 1.344 318 Q HN 0.610 nan 8.270 nan 0.000 0.452 319 K N 2.052 122.583 120.400 0.218 0.000 2.601 319 K HA 0.445 4.765 4.320 0.000 0.000 0.249 319 K C -1.840 174.812 176.600 0.086 0.000 0.966 319 K CA -0.436 55.962 56.287 0.185 0.000 0.827 319 K CB 1.295 33.970 32.500 0.292 0.000 1.178 319 K HN 0.781 nan 8.250 nan 0.000 0.437 320 I N 5.380 125.958 120.570 0.014 0.000 2.390 320 I HA 0.296 4.467 4.170 0.000 0.000 0.283 320 I C 0.975 177.064 176.117 -0.047 0.000 1.016 320 I CA -0.161 61.146 61.300 0.012 0.000 1.151 320 I CB 1.247 39.268 38.000 0.035 0.000 1.293 320 I HN 1.115 nan 8.210 nan 0.000 0.458 321 G N 6.133 114.918 108.800 -0.025 0.000 2.686 321 G HA2 -0.381 3.579 3.960 0.000 0.000 0.329 321 G HA3 -0.381 3.579 3.960 0.000 0.000 0.329 321 G C 0.799 175.626 174.900 -0.123 0.000 1.187 321 G CA 0.791 45.865 45.100 -0.043 0.000 0.965 321 G HN 0.630 nan 8.290 nan 0.000 0.549 322 N N 1.777 120.368 118.700 -0.181 0.000 2.200 322 N HA 0.043 4.783 4.740 0.000 0.000 0.224 322 N C -0.141 175.064 175.510 -0.508 0.000 1.179 322 N CA 0.024 52.883 53.050 -0.318 0.000 0.877 322 N CB -0.107 38.283 38.487 -0.162 0.000 1.072 322 N HN 0.510 nan 8.380 nan 0.000 0.519 323 N N 0.771 119.232 118.700 -0.398 0.000 2.422 323 N HA 0.077 4.817 4.740 0.000 0.000 0.266 323 N C -1.328 173.985 175.510 -0.328 0.000 1.007 323 N CA 0.028 52.898 53.050 -0.299 0.000 0.941 323 N CB 0.556 38.971 38.487 -0.120 0.000 1.115 323 N HN -0.052 nan 8.380 nan 0.000 0.492 324 Y N 1.827 122.146 120.300 0.032 0.000 2.457 324 Y HA 0.474 5.024 4.550 0.000 0.000 0.333 324 Y C 0.392 176.308 175.900 0.026 0.000 1.119 324 Y CA -0.697 57.428 58.100 0.041 0.000 1.143 324 Y CB 1.464 39.946 38.460 0.036 0.000 1.230 324 Y HN 0.360 nan 8.280 nan 0.000 0.469 325 K N 1.129 121.655 120.400 0.210 0.000 2.579 325 K HA 0.745 5.065 4.320 0.000 0.000 0.257 325 K C -1.983 174.622 176.600 0.008 0.000 0.950 325 K CA -0.448 55.876 56.287 0.062 0.000 0.862 325 K CB 1.199 33.747 32.500 0.080 0.000 1.317 325 K HN 0.786 nan 8.250 nan 0.000 0.436 326 A N 3.480 126.232 122.820 -0.114 0.000 2.330 326 A HA 0.743 5.063 4.320 0.000 0.000 0.327 326 A C -1.733 175.691 177.584 -0.267 0.000 1.155 326 A CA -0.404 51.576 52.037 -0.095 0.000 0.803 326 A CB 0.472 19.503 19.000 0.052 0.000 1.208 326 A HN 0.579 nan 8.150 nan 0.000 0.477 327 Y N 0.629 120.954 120.300 0.042 0.000 2.570 327 Y HA 0.681 5.231 4.550 0.000 0.000 0.345 327 Y C 0.282 176.206 175.900 0.039 0.000 1.014 327 Y CA -0.743 57.382 58.100 0.041 0.000 1.063 327 Y CB 2.256 40.745 38.460 0.048 0.000 1.272 327 Y HN 0.855 nan 8.280 nan 0.000 0.477 328 M N 1.912 121.635 119.600 0.204 0.000 2.644 328 M HA 0.767 5.247 4.480 0.000 0.000 0.304 328 M C -1.657 174.727 176.300 0.139 0.000 1.215 328 M CA -0.831 54.544 55.300 0.126 0.000 0.871 328 M CB 3.251 35.784 32.600 -0.112 0.000 1.740 328 M HN 0.739 nan 8.290 nan 0.000 0.464 329 R N 1.852 122.461 120.500 0.181 0.000 2.531 329 R HA 0.434 4.775 4.340 0.000 0.000 0.293 329 R C -1.796 174.620 176.300 0.193 0.000 1.124 329 R CA -0.168 56.026 56.100 0.156 0.000 0.945 329 R CB 2.015 32.403 30.300 0.147 0.000 1.195 329 R HN 0.979 nan 8.270 nan 0.000 0.433 330 T N 1.408 116.050 114.554 0.146 0.000 2.902 330 T HA 0.269 4.619 4.350 0.000 0.000 0.283 330 T C 0.040 174.807 174.700 0.112 0.000 1.009 330 T CA -0.485 61.710 62.100 0.159 0.000 1.051 330 T CB 1.773 70.722 68.868 0.135 0.000 0.999 330 T HN 0.411 nan 8.240 nan 0.000 0.474 331 S N 0.971 116.739 115.700 0.113 0.000 2.617 331 S HA 0.538 5.008 4.470 0.000 0.000 0.269 331 S C 0.565 175.205 174.600 0.067 0.000 1.292 331 S CA -0.832 57.417 58.200 0.081 0.000 1.010 331 S CB -0.074 63.178 63.200 0.087 0.000 0.944 331 S HN 0.724 nan 8.310 nan 0.000 0.536 332 I N 0.559 121.158 120.570 0.048 0.000 3.336 332 I HA 0.370 4.540 4.170 0.000 0.000 0.323 332 I C 0.272 176.408 176.117 0.031 0.000 1.520 332 I CA -0.364 60.960 61.300 0.040 0.000 0.959 332 I CB 0.366 38.385 38.000 0.031 0.000 1.463 332 I HN 0.455 nan 8.210 nan 0.000 0.571 333 S N -0.869 114.850 115.700 0.032 0.000 2.728 333 S HA 0.455 4.925 4.470 0.000 0.000 0.257 333 S C 1.469 176.085 174.600 0.027 0.000 1.060 333 S CA 0.477 58.689 58.200 0.020 0.000 1.126 333 S CB 0.829 64.031 63.200 0.004 0.000 1.099 333 S HN 1.037 nan 8.310 nan 0.000 0.617 334 G N 1.979 110.807 108.800 0.047 0.000 2.184 334 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 334 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 334 G C -0.040 174.906 174.900 0.077 0.000 0.975 334 G CA 0.235 45.373 45.100 0.064 0.000 0.642 334 G HN 0.611 nan 8.290 nan 0.000 0.536 335 N N 0.661 119.384 118.700 0.039 0.000 2.499 335 N HA 0.254 4.994 4.740 0.000 0.000 0.281 335 N C 1.645 177.176 175.510 0.034 0.000 1.098 335 N CA -0.074 52.967 53.050 -0.016 0.000 0.979 335 N CB 0.283 38.698 38.487 -0.119 0.000 1.121 335 N HN 0.447 nan 8.380 nan 0.000 0.466 336 W N 2.956 124.297 121.300 0.069 0.000 2.518 336 W HA 0.132 4.793 4.660 0.000 0.000 0.273 336 W C -0.213 176.371 176.519 0.109 0.000 1.247 336 W CA -0.133 57.293 57.345 0.136 0.000 1.288 336 W CB -0.221 29.363 29.460 0.206 0.000 1.107 336 W HN 0.277 nan 8.180 nan 0.000 0.586 337 K N 2.459 122.363 120.400 -0.826 0.000 2.171 337 K HA 0.111 4.431 4.320 0.000 0.000 0.274 337 K C 0.855 177.303 176.600 -0.253 0.000 1.110 337 K CA 0.029 55.901 56.287 -0.692 0.000 0.952 337 K CB 0.579 32.523 32.500 -0.926 0.000 1.309 337 K HN -0.157 nan 8.250 nan 0.000 0.414 338 T N 1.581 116.101 114.554 -0.056 0.000 3.139 338 T HA -0.099 4.251 4.350 0.000 0.000 0.267 338 T C 0.591 175.298 174.700 0.012 0.000 1.164 338 T CA 0.610 62.720 62.100 0.017 0.000 1.075 338 T CB -0.557 68.371 68.868 0.101 0.000 0.904 338 T HN 0.594 nan 8.240 nan 0.000 0.540 339 N N 0.542 119.231 118.700 -0.018 0.000 2.518 339 N HA 0.406 5.146 4.740 0.000 0.000 0.284 339 N C 0.068 175.561 175.510 -0.028 0.000 1.230 339 N CA -0.364 52.688 53.050 0.003 0.000 0.941 339 N CB 0.523 39.029 38.487 0.033 0.000 1.219 339 N HN 0.054 nan 8.380 nan 0.000 0.560 340 T N -1.732 112.813 114.554 -0.014 0.000 0.542 340 T HA -0.060 4.291 4.350 0.000 0.000 0.774 340 T C 1.067 175.750 174.700 -0.028 0.000 0.992 340 T CA 1.912 63.997 62.100 -0.024 0.000 4.077 340 T CB -1.708 67.135 68.868 -0.043 0.000 2.303 340 T HN 1.457 nan 8.240 nan 0.000 0.398 341 G N 0.848 109.628 108.800 -0.033 0.000 2.723 341 G HA2 -0.147 3.814 3.960 0.000 0.000 0.356 341 G HA3 -0.147 3.814 3.960 0.000 0.000 0.356 341 G C 0.332 175.222 174.900 -0.016 0.000 1.164 341 G CA 2.424 47.507 45.100 -0.028 0.000 0.939 341 G HN 2.595 nan 8.290 nan 0.000 0.570 342 S N -1.723 113.971 115.700 -0.009 0.000 2.578 342 S HA 0.800 5.271 4.470 0.000 0.000 0.285 342 S C -0.766 173.840 174.600 0.011 0.000 1.126 342 S CA 0.371 58.571 58.200 -0.001 0.000 0.878 342 S CB 1.308 64.507 63.200 -0.000 0.000 1.091 342 S HN 2.567 nan 8.310 nan 0.000 0.450 343 A N 2.804 125.633 122.820 0.015 0.000 2.555 343 A HA 0.682 5.002 4.320 0.000 0.000 0.297 343 A C -0.730 176.869 177.584 0.026 0.000 1.060 343 A CA -0.872 51.183 52.037 0.030 0.000 0.710 343 A CB 1.167 20.194 19.000 0.044 0.000 1.282 343 A HN 0.921 nan 8.150 nan 0.000 0.399 344 M N 2.715 122.335 119.600 0.033 0.000 2.292 344 M HA 0.232 4.712 4.480 0.000 0.000 0.342 344 M C -0.389 175.929 176.300 0.031 0.000 1.538 344 M CA -0.032 55.283 55.300 0.026 0.000 1.163 344 M CB -0.016 32.600 32.600 0.027 0.000 1.823 344 M HN 0.570 nan 8.290 nan 0.000 0.462 345 L N 6.107 127.341 121.223 0.019 0.000 2.272 345 L HA 0.487 4.827 4.340 0.000 0.000 0.289 345 L C -0.445 176.452 176.870 0.044 0.000 1.032 345 L CA 0.026 54.882 54.840 0.026 0.000 0.810 345 L CB 0.887 42.934 42.059 -0.019 0.000 1.205 345 L HN 0.759 nan 8.230 nan 0.000 0.422 346 E N 3.573 123.825 120.200 0.086 0.000 2.340 346 E HA 0.361 4.711 4.350 0.000 0.000 0.273 346 E C -1.433 175.278 176.600 0.185 0.000 0.891 346 E CA -0.922 55.538 56.400 0.100 0.000 0.757 346 E CB 1.642 31.357 29.700 0.024 0.000 1.231 346 E HN 0.676 nan 8.360 nan 0.000 0.439 347 Q N 3.031 122.929 119.800 0.162 0.000 2.293 347 Q HA 0.386 4.726 4.340 0.000 0.000 0.251 347 Q C -0.297 175.659 176.000 -0.073 0.000 0.930 347 Q CA -0.506 55.277 55.803 -0.033 0.000 0.893 347 Q CB 0.806 29.413 28.738 -0.220 0.000 1.215 347 Q HN 0.674 nan 8.270 nan 0.000 0.425 348 I N -0.822 119.686 120.570 -0.102 0.000 3.237 348 I HA 0.820 4.990 4.170 0.000 0.000 0.308 348 I C -0.632 175.459 176.117 -0.043 0.000 1.093 348 I CA -1.462 59.811 61.300 -0.045 0.000 1.001 348 I CB 1.646 39.652 38.000 0.009 0.000 1.245 348 I HN 0.599 nan 8.210 nan 0.000 0.485 349 A N 3.016 125.825 122.820 -0.018 0.000 2.327 349 A HA 0.575 4.895 4.320 0.000 0.000 0.283 349 A C 0.054 177.638 177.584 -0.000 0.000 1.127 349 A CA -0.603 51.420 52.037 -0.025 0.000 0.810 349 A CB 0.550 19.524 19.000 -0.044 0.000 1.066 349 A HN 0.673 nan 8.150 nan 0.000 0.492 350 M N 2.533 122.135 119.600 0.003 0.000 2.219 350 M HA 0.193 4.673 4.480 0.000 0.000 0.353 350 M C 0.718 176.950 176.300 -0.113 0.000 1.304 350 M CA 0.460 55.771 55.300 0.018 0.000 1.115 350 M CB 0.440 33.060 32.600 0.034 0.000 1.664 350 M HN 0.918 nan 8.290 nan 0.000 0.459 351 S N 1.626 117.170 115.700 -0.259 0.000 2.726 351 S HA 0.483 4.953 4.470 0.000 0.000 0.308 351 S C 0.307 174.729 174.600 -0.296 0.000 1.115 351 S CA -0.808 57.186 58.200 -0.343 0.000 0.965 351 S CB 1.586 64.445 63.200 -0.568 0.000 1.145 351 S HN 0.578 nan 8.310 nan 0.000 0.532 352 D N 0.002 120.249 120.400 -0.255 0.000 2.249 352 D HA 0.065 4.705 4.640 0.000 0.000 0.205 352 D C 1.914 178.062 176.300 -0.253 0.000 0.962 352 D CA 0.519 54.392 54.000 -0.211 0.000 0.860 352 D CB -0.205 40.509 40.800 -0.143 0.000 0.955 352 D HN 0.604 nan 8.370 nan 0.000 0.505 353 R N -0.245 120.053 120.500 -0.338 0.000 2.083 353 R HA -0.200 4.140 4.340 0.000 0.000 0.237 353 R C 1.710 177.589 176.300 -0.702 0.000 1.137 353 R CA 1.298 57.155 56.100 -0.405 0.000 0.951 353 R CB -0.261 29.781 30.300 -0.430 0.000 0.851 353 R HN 0.157 nan 8.270 nan 0.000 0.434 354 Y N 0.990 120.790 120.300 -0.833 0.000 2.200 354 Y HA -0.137 4.414 4.550 0.000 0.000 0.290 354 Y C 2.325 177.957 175.900 -0.445 0.000 1.137 354 Y CA 0.985 58.543 58.100 -0.903 0.000 1.163 354 Y CB -0.690 37.454 38.460 -0.526 0.000 0.988 354 Y HN 0.115 nan 8.280 nan 0.000 0.518 355 K N 0.251 120.518 120.400 -0.221 0.000 2.097 355 K HA -0.191 4.130 4.320 0.000 0.000 0.206 355 K C 2.093 178.588 176.600 -0.176 0.000 1.049 355 K CA 1.168 57.255 56.287 -0.334 0.000 0.933 355 K CB -0.447 31.782 32.500 -0.452 0.000 0.717 355 K HN 0.251 nan 8.250 nan 0.000 0.442 356 L N 0.588 121.762 121.223 -0.082 0.000 2.141 356 L HA -0.130 4.211 4.340 0.000 0.000 0.209 356 L C 1.776 178.820 176.870 0.291 0.000 1.094 356 L CA 1.479 56.362 54.840 0.071 0.000 0.763 356 L CB -0.544 41.571 42.059 0.093 0.000 0.908 356 L HN 0.256 nan 8.230 nan 0.000 0.437 357 W N -0.975 120.412 121.300 0.144 0.000 2.354 357 W HA -0.124 4.536 4.660 0.000 0.000 0.315 357 W C 2.784 179.424 176.519 0.202 0.000 1.206 357 W CA 1.359 58.850 57.345 0.244 0.000 1.290 357 W CB -1.450 28.098 29.460 0.147 0.000 1.152 357 W HN 0.036 nan 8.180 nan 0.000 0.489 358 V N 0.489 120.627 119.914 0.373 0.000 2.719 358 V HA -0.172 3.948 4.120 0.000 0.000 0.252 358 V C 1.811 178.034 176.094 0.215 0.000 1.065 358 V CA 2.046 64.509 62.300 0.272 0.000 1.086 358 V CB -0.448 31.524 31.823 0.249 0.000 0.700 358 V HN -0.088 nan 8.190 nan 0.000 0.467 359 D N 0.540 121.037 120.400 0.162 0.000 2.117 359 D HA -0.087 4.553 4.640 0.000 0.000 0.198 359 D C 2.182 178.539 176.300 0.096 0.000 0.982 359 D CA 1.639 55.719 54.000 0.132 0.000 0.828 359 D CB -0.137 40.705 40.800 0.070 0.000 0.967 359 D HN 0.524 nan 8.370 nan 0.000 0.464 360 A N 0.133 123.003 122.820 0.084 0.000 1.897 360 A HA -0.143 4.177 4.320 0.000 0.000 0.215 360 A C 2.539 180.100 177.584 -0.038 0.000 1.181 360 A CA 1.111 53.138 52.037 -0.017 0.000 0.620 360 A CB -0.814 18.120 19.000 -0.110 0.000 0.821 360 A HN 0.340 nan 8.150 nan 0.000 0.443 361 C N 0.215 119.540 119.300 0.042 0.000 2.440 361 C HA -0.057 4.403 4.460 0.000 0.000 0.278 361 C C 3.243 178.279 174.990 0.076 0.000 1.295 361 C CA 1.254 60.300 59.018 0.046 0.000 1.738 361 C CB -1.185 26.645 27.740 0.151 0.000 1.987 361 C HN 0.783 nan 8.230 nan 0.000 0.492 362 S N 1.087 116.855 115.700 0.113 0.000 2.500 362 S HA -0.135 4.335 4.470 0.000 0.000 0.239 362 S C 1.288 175.939 174.600 0.085 0.000 0.989 362 S CA 1.257 59.531 58.200 0.123 0.000 0.951 362 S CB -0.665 62.621 63.200 0.144 0.000 0.759 362 S HN 0.752 nan 8.310 nan 0.000 0.523 363 E N 1.138 121.360 120.200 0.035 0.000 2.371 363 E HA 0.111 4.461 4.350 0.000 0.000 0.194 363 E C 0.985 177.573 176.600 -0.019 0.000 1.012 363 E CA 0.151 56.557 56.400 0.011 0.000 0.860 363 E CB -0.170 29.518 29.700 -0.020 0.000 0.811 363 E HN 0.840 nan 8.360 nan 0.000 0.502 364 M N -0.531 119.023 119.600 -0.077 0.000 2.232 364 M HA 0.085 4.565 4.480 0.000 0.000 0.321 364 M C -0.601 175.681 176.300 -0.030 0.000 1.101 364 M CA -0.004 55.153 55.300 -0.238 0.000 1.181 364 M CB -0.007 32.247 32.600 -0.578 0.000 1.432 364 M HN -0.080 nan 8.290 nan 0.000 0.457 365 F N 1.020 121.022 119.950 0.087 0.000 3.067 365 F HA -0.116 4.411 4.527 0.000 0.000 0.279 365 F C 1.305 177.170 175.800 0.109 0.000 0.945 365 F CA 1.506 59.583 58.000 0.128 0.000 0.948 365 F CB -2.621 36.514 39.000 0.225 0.000 0.898 365 F HN 1.120 nan 8.300 nan 0.000 0.746 366 G N -1.518 107.398 108.800 0.195 0.000 2.184 366 G HA2 0.275 4.235 3.960 0.000 0.000 0.264 366 G HA3 0.275 4.235 3.960 0.000 0.000 0.264 366 G C 0.975 175.944 174.900 0.114 0.000 0.975 366 G CA 0.793 45.971 45.100 0.130 0.000 0.642 366 G HN 2.461 nan 8.290 nan 0.000 0.536 367 G N -1.405 107.474 108.800 0.132 0.000 3.055 367 G HA2 0.334 4.294 3.960 0.000 0.000 0.685 367 G HA3 0.334 4.294 3.960 0.000 0.000 0.685 367 G C -0.689 174.289 174.900 0.131 0.000 1.212 367 G CA -0.324 44.843 45.100 0.112 0.000 0.822 367 G HN 1.206 nan 8.290 nan 0.000 0.610 368 L N 2.631 123.927 121.223 0.123 0.000 2.325 368 L HA 0.441 4.781 4.340 0.000 0.000 0.281 368 L C 0.698 177.617 176.870 0.081 0.000 1.004 368 L CA -1.097 53.804 54.840 0.102 0.000 0.823 368 L CB 1.661 43.786 42.059 0.112 0.000 1.236 368 L HN 0.598 nan 8.230 nan 0.000 0.415 369 D N 2.891 123.328 120.400 0.063 0.000 2.149 369 D HA 0.066 4.707 4.640 0.000 0.000 0.201 369 D C 0.480 176.812 176.300 0.054 0.000 0.972 369 D CA 1.594 55.629 54.000 0.058 0.000 0.835 369 D CB 0.697 41.533 40.800 0.060 0.000 0.966 369 D HN 0.342 nan 8.370 nan 0.000 0.476 370 I N 1.257 121.854 120.570 0.044 0.000 2.439 370 I HA 0.216 4.387 4.170 0.000 0.000 0.283 370 I C -0.224 175.918 176.117 0.043 0.000 1.023 370 I CA -0.554 60.774 61.300 0.048 0.000 1.100 370 I CB 1.889 39.911 38.000 0.037 0.000 1.238 370 I HN 0.075 nan 8.210 nan 0.000 0.445 371 C N 3.671 123.023 119.300 0.087 0.000 3.318 371 C HA 1.015 5.475 4.460 0.000 0.000 0.322 371 C C -0.848 174.231 174.990 0.149 0.000 1.398 371 C CA -0.632 58.449 59.018 0.104 0.000 1.339 371 C CB 1.282 29.101 27.740 0.131 0.000 1.668 371 C HN 0.931 nan 8.230 nan 0.000 0.462 372 A N 0.555 123.473 122.820 0.164 0.000 2.520 372 A HA 0.788 5.108 4.320 0.000 0.000 0.298 372 A C -1.310 176.362 177.584 0.147 0.000 1.051 372 A CA -0.419 51.716 52.037 0.163 0.000 0.690 372 A CB 1.332 20.420 19.000 0.147 0.000 1.281 372 A HN 1.612 nan 8.150 nan 0.000 0.402 373 V N 2.356 122.349 119.914 0.132 0.000 2.427 373 V HA 0.369 4.490 4.120 0.000 0.000 0.286 373 V C 0.069 176.141 176.094 -0.038 0.000 1.034 373 V CA -0.392 61.942 62.300 0.058 0.000 0.893 373 V CB 1.511 33.402 31.823 0.113 0.000 0.982 373 V HN 0.829 nan 8.190 nan 0.000 0.452 374 K N 3.323 123.582 120.400 -0.234 0.000 2.206 374 K HA 0.839 5.159 4.320 0.000 0.000 0.264 374 K C -0.494 175.736 176.600 -0.617 0.000 0.967 374 K CA -0.314 55.709 56.287 -0.440 0.000 0.844 374 K CB 2.029 34.045 32.500 -0.807 0.000 1.099 374 K HN 0.832 nan 8.250 nan 0.000 0.441 375 A N 1.597 124.312 122.820 -0.174 0.000 2.587 375 A HA 0.615 4.935 4.320 0.000 0.000 0.293 375 A C -1.075 176.760 177.584 0.419 0.000 1.087 375 A CA -0.815 51.288 52.037 0.109 0.000 0.692 375 A CB 1.331 20.323 19.000 -0.014 0.000 1.291 375 A HN 0.423 nan 8.150 nan 0.000 0.407 376 V N -0.531 119.646 119.914 0.439 0.000 2.513 376 V HA 0.670 4.790 4.120 0.000 0.000 0.299 376 V C -0.306 175.911 176.094 0.205 0.000 1.035 376 V CA -0.561 61.909 62.300 0.284 0.000 0.889 376 V CB 1.175 33.070 31.823 0.121 0.000 0.988 376 V HN 0.974 nan 8.190 nan 0.000 0.440 377 H N 2.968 122.022 119.070 -0.027 0.000 2.597 377 H HA 0.674 5.230 4.556 0.000 0.000 0.303 377 H C 0.585 175.810 175.328 -0.172 0.000 1.057 377 H CA 0.633 56.601 56.048 -0.134 0.000 1.261 377 H CB 0.961 30.437 29.762 -0.476 0.000 1.397 377 H HN 1.130 nan 8.280 nan 0.000 0.461 378 G N 3.222 111.844 108.800 -0.297 0.000 2.634 378 G HA2 0.028 3.988 3.960 0.000 0.000 0.255 378 G HA3 0.028 3.988 3.960 0.000 0.000 0.255 378 G C 0.375 175.190 174.900 -0.142 0.000 1.205 378 G CA -0.707 44.292 45.100 -0.168 0.000 0.884 378 G HN 0.770 nan 8.290 nan 0.000 0.549 379 K N -0.292 120.064 120.400 -0.074 0.000 2.362 379 K HA -0.064 4.257 4.320 0.000 0.000 0.200 379 K C 1.334 177.933 176.600 -0.003 0.000 1.046 379 K CA 1.213 57.492 56.287 -0.012 0.000 0.952 379 K CB 0.186 32.679 32.500 -0.011 0.000 0.753 379 K HN 0.620 nan 8.250 nan 0.000 0.466 380 D N -0.581 119.802 120.400 -0.027 0.000 2.319 380 D HA 0.026 4.666 4.640 0.000 0.000 0.230 380 D C 1.072 177.361 176.300 -0.019 0.000 1.094 380 D CA 0.561 54.558 54.000 -0.006 0.000 0.856 380 D CB -0.002 40.806 40.800 0.014 0.000 0.915 380 D HN 0.204 nan 8.370 nan 0.000 0.517 381 G N 0.105 108.877 108.800 -0.047 0.000 2.184 381 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 381 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 381 G C 0.175 174.945 174.900 -0.217 0.000 0.975 381 G CA 0.459 45.571 45.100 0.020 0.000 0.642 381 G HN 0.504 nan 8.290 nan 0.000 0.536 382 K N 1.078 121.272 120.400 -0.343 0.000 2.110 382 K HA 0.477 4.798 4.320 0.000 0.000 0.263 382 K C -0.600 175.680 176.600 -0.534 0.000 0.975 382 K CA -0.832 55.232 56.287 -0.371 0.000 0.895 382 K CB 1.173 33.444 32.500 -0.381 0.000 1.060 382 K HN 0.145 nan 8.250 nan 0.000 0.448 383 D N 1.367 121.568 120.400 -0.331 0.000 2.283 383 D HA 0.190 4.830 4.640 0.000 0.000 0.248 383 D C -0.718 175.275 176.300 -0.512 0.000 1.072 383 D CA 0.145 54.062 54.000 -0.137 0.000 0.929 383 D CB 0.812 41.767 40.800 0.258 0.000 1.182 383 D HN 0.343 nan 8.370 nan 0.000 0.433 384 Y N 0.520 120.766 120.300 -0.090 0.000 2.333 384 Y HA 0.324 4.874 4.550 0.000 0.000 0.324 384 Y C 0.272 176.096 175.900 -0.126 0.000 1.033 384 Y CA -0.695 57.330 58.100 -0.125 0.000 1.224 384 Y CB 1.089 39.507 38.460 -0.071 0.000 1.120 384 Y HN 0.125 nan 8.280 nan 0.000 0.457 385 I N 4.876 125.284 120.570 -0.270 0.000 2.471 385 I HA -0.003 4.167 4.170 0.000 0.000 0.286 385 I C 0.399 176.490 176.117 -0.043 0.000 1.079 385 I CA 0.379 61.444 61.300 -0.391 0.000 1.398 385 I CB 0.495 37.962 38.000 -0.887 0.000 1.403 385 I HN 0.715 nan 8.210 nan 0.000 0.530 386 F N 3.331 123.275 119.950 -0.011 0.000 2.817 386 F HA 0.524 5.051 4.527 0.000 0.000 0.333 386 F C 0.269 176.227 175.800 0.263 0.000 1.085 386 F CA -0.414 57.684 58.000 0.163 0.000 1.170 386 F CB 0.296 39.374 39.000 0.131 0.000 1.066 386 F HN 0.397 nan 8.300 nan 0.000 0.564 387 E N 0.622 120.705 120.200 -0.196 0.000 2.388 387 E HA 0.520 4.870 4.350 0.000 0.000 0.281 387 E C -2.066 174.503 176.600 -0.052 0.000 1.046 387 E CA -0.732 55.662 56.400 -0.011 0.000 0.825 387 E CB 2.816 32.541 29.700 0.041 0.000 1.243 387 E HN -0.056 nan 8.360 nan 0.000 0.438 388 V N 3.745 123.726 119.914 0.112 0.000 2.604 388 V HA 0.540 4.660 4.120 0.000 0.000 0.305 388 V C -0.013 176.325 176.094 0.407 0.000 1.043 388 V CA -0.560 61.861 62.300 0.202 0.000 0.888 388 V CB 1.667 33.629 31.823 0.232 0.000 0.995 388 V HN 0.685 nan 8.190 nan 0.000 0.429 389 M N 3.821 123.644 119.600 0.372 0.000 2.664 389 M HA 0.513 4.993 4.480 0.000 0.000 0.314 389 M C -0.423 176.015 176.300 0.231 0.000 1.200 389 M CA -0.692 54.853 55.300 0.409 0.000 0.916 389 M CB 2.138 34.899 32.600 0.268 0.000 1.717 389 M HN 0.896 nan 8.290 nan 0.000 0.470 390 D N 0.174 120.535 120.400 -0.065 0.000 2.494 390 D HA 0.125 4.766 4.640 0.000 0.000 0.256 390 D C 1.125 177.336 176.300 -0.148 0.000 1.197 390 D CA -0.362 53.397 54.000 -0.402 0.000 1.096 390 D CB -0.324 39.693 40.800 -1.306 0.000 1.191 390 D HN 0.846 nan 8.370 nan 0.000 0.608 391 C N -0.200 119.007 119.300 -0.155 0.000 2.443 391 C HA 0.092 4.552 4.460 0.000 0.000 0.290 391 C C 2.071 177.035 174.990 -0.044 0.000 1.476 391 C CA 0.534 59.515 59.018 -0.061 0.000 1.772 391 C CB -2.057 25.652 27.740 -0.051 0.000 1.714 391 C HN 0.481 nan 8.230 nan 0.000 0.562 392 S N 0.898 116.564 115.700 -0.057 0.000 2.634 392 S HA 0.253 4.724 4.470 0.000 0.000 0.221 392 S C 0.568 175.100 174.600 -0.113 0.000 0.952 392 S CA -0.361 57.765 58.200 -0.124 0.000 0.930 392 S CB -0.758 62.288 63.200 -0.257 0.000 0.780 392 S HN 0.847 nan 8.310 nan 0.000 0.498 393 M N 1.900 121.499 119.600 -0.002 0.000 2.252 393 M HA 0.378 4.858 4.480 0.000 0.000 0.348 393 M C -2.567 173.756 176.300 0.037 0.000 1.334 393 M CA -1.390 53.940 55.300 0.050 0.000 1.071 393 M CB -0.235 32.416 32.600 0.085 0.000 1.763 393 M HN -0.121 nan 8.290 nan 0.000 0.452 394 P HA 0.226 nan 4.420 nan 0.000 0.274 394 P C -1.021 176.303 177.300 0.040 0.000 1.231 394 P CA -0.316 62.806 63.100 0.036 0.000 0.790 394 P CB 0.910 32.628 31.700 0.031 0.000 0.951 395 L N 3.349 124.598 121.223 0.044 0.000 2.349 395 L HA 0.429 4.769 4.340 0.000 0.000 0.275 395 L C 0.878 177.728 176.870 -0.033 0.000 1.115 395 L CA -0.423 54.436 54.840 0.032 0.000 0.820 395 L CB 0.264 42.357 42.059 0.057 0.000 1.135 395 L HN 0.413 nan 8.230 nan 0.000 0.445 396 I N -0.626 119.881 120.570 -0.104 0.000 3.343 396 I HA 0.962 5.133 4.170 0.000 0.000 0.315 396 I C 0.242 176.145 176.117 -0.356 0.000 1.153 396 I CA -0.630 60.539 61.300 -0.218 0.000 0.952 396 I CB 1.970 39.803 38.000 -0.278 0.000 1.287 396 I HN 0.668 nan 8.210 nan 0.000 0.472 397 G N 2.387 110.952 108.800 -0.392 0.000 2.725 397 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 397 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 397 G C 0.056 174.872 174.900 -0.141 0.000 1.357 397 G CA 0.301 45.194 45.100 -0.346 0.000 0.866 397 G HN 1.275 nan 8.290 nan 0.000 0.548 398 E N -0.131 119.985 120.200 -0.139 0.000 2.419 398 E HA 0.109 4.459 4.350 0.000 0.000 0.190 398 E C 0.800 177.334 176.600 -0.110 0.000 1.040 398 E CA 0.518 56.833 56.400 -0.142 0.000 0.900 398 E CB -0.287 29.313 29.700 -0.167 0.000 1.054 398 E HN 0.832 nan 8.360 nan 0.000 0.462 399 H N 0.375 119.504 119.070 0.099 0.000 2.510 399 H HA 0.243 4.799 4.556 0.000 0.000 0.266 399 H C 1.134 176.500 175.328 0.063 0.000 1.146 399 H CA -0.300 55.805 56.048 0.094 0.000 0.993 399 H CB 0.786 30.642 29.762 0.156 0.000 1.727 399 H HN 0.120 nan 8.280 nan 0.000 0.590 400 Q N 0.320 120.191 119.800 0.119 0.000 2.002 400 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 400 Q C 2.133 178.151 176.000 0.030 0.000 0.988 400 Q CA 1.748 57.585 55.803 0.057 0.000 0.843 400 Q CB -0.049 28.690 28.738 0.001 0.000 0.908 400 Q HN 0.292 nan 8.270 nan 0.000 0.420 401 V N 1.762 121.681 119.914 0.007 0.000 2.278 401 V HA -0.292 3.828 4.120 0.000 0.000 0.251 401 V C 2.406 178.494 176.094 -0.011 0.000 1.062 401 V CA 2.026 64.308 62.300 -0.031 0.000 1.038 401 V CB -0.696 31.111 31.823 -0.026 0.000 0.646 401 V HN 0.400 nan 8.190 nan 0.000 0.447 402 E N 0.283 120.501 120.200 0.030 0.000 2.048 402 E HA -0.288 4.062 4.350 0.000 0.000 0.202 402 E C 2.010 178.625 176.600 0.024 0.000 1.021 402 E CA 2.113 58.522 56.400 0.015 0.000 0.825 402 E CB -0.352 29.359 29.700 0.018 0.000 0.756 402 E HN 0.628 nan 8.360 nan 0.000 0.454 403 D N -0.140 120.300 120.400 0.067 0.000 2.123 403 D HA -0.141 4.499 4.640 0.000 0.000 0.196 403 D C 2.142 178.502 176.300 0.101 0.000 0.992 403 D CA 0.800 54.853 54.000 0.089 0.000 0.833 403 D CB -0.333 40.541 40.800 0.124 0.000 0.954 403 D HN 0.162 nan 8.370 nan 0.000 0.455 404 R N 0.085 120.626 120.500 0.069 0.000 2.120 404 R HA -0.132 4.208 4.340 0.000 0.000 0.234 404 R C 2.167 178.513 176.300 0.077 0.000 1.123 404 R CA 0.843 56.995 56.100 0.087 0.000 0.975 404 R CB -0.046 30.141 30.300 -0.188 0.000 0.866 404 R HN 0.089 nan 8.270 nan 0.000 0.446 405 Q N 1.016 120.817 119.800 0.000 0.000 2.046 405 Q HA -0.073 4.268 4.340 0.000 0.000 0.200 405 Q C 1.975 177.961 176.000 -0.024 0.000 0.975 405 Q CA 1.507 57.285 55.803 -0.042 0.000 0.836 405 Q CB -0.267 28.441 28.738 -0.050 0.000 0.896 405 Q HN 0.299 nan 8.270 nan 0.000 0.428 406 L N -0.342 120.885 121.223 0.006 0.000 2.042 406 L HA -0.203 4.138 4.340 0.000 0.000 0.210 406 L C 2.349 179.238 176.870 0.033 0.000 1.076 406 L CA 1.135 55.979 54.840 0.007 0.000 0.749 406 L CB -0.468 41.599 42.059 0.013 0.000 0.893 406 L HN 0.279 nan 8.230 nan 0.000 0.432 407 I N -0.777 119.852 120.570 0.098 0.000 2.202 407 I HA -0.265 3.905 4.170 0.000 0.000 0.242 407 I C 2.523 178.711 176.117 0.119 0.000 1.091 407 I CA 1.471 62.852 61.300 0.135 0.000 1.368 407 I CB -0.529 37.621 38.000 0.250 0.000 1.058 407 I HN 0.266 nan 8.210 nan 0.000 0.410 408 T N 0.375 114.982 114.554 0.089 0.000 2.665 408 T HA -0.232 4.118 4.350 0.000 0.000 0.268 408 T C 1.504 176.108 174.700 -0.160 0.000 1.035 408 T CA 1.854 63.823 62.100 -0.218 0.000 1.151 408 T CB -0.411 68.128 68.868 -0.549 0.000 0.862 408 T HN 0.317 nan 8.240 nan 0.000 0.438 409 D N 0.759 121.096 120.400 -0.106 0.000 2.104 409 D HA -0.062 4.578 4.640 0.000 0.000 0.194 409 D C 2.061 178.345 176.300 -0.026 0.000 0.994 409 D CA 0.633 54.591 54.000 -0.069 0.000 0.830 409 D CB -0.550 40.219 40.800 -0.052 0.000 0.959 409 D HN 0.140 nan 8.370 nan 0.000 0.452 410 L N 0.678 121.901 121.223 0.001 0.000 1.989 410 L HA -0.171 4.170 4.340 0.000 0.000 0.211 410 L C 2.392 179.271 176.870 0.016 0.000 1.071 410 L CA 1.309 56.161 54.840 0.021 0.000 0.749 410 L CB -0.572 41.512 42.059 0.040 0.000 0.890 410 L HN -0.081 nan 8.230 nan 0.000 0.431 411 V N -0.714 119.215 119.914 0.023 0.000 2.490 411 V HA -0.289 3.831 4.120 0.000 0.000 0.250 411 V C 2.427 178.416 176.094 -0.174 0.000 1.061 411 V CA 1.918 64.160 62.300 -0.095 0.000 1.064 411 V CB -0.507 31.338 31.823 0.038 0.000 0.670 411 V HN 0.389 nan 8.190 nan 0.000 0.461 412 I N -0.354 120.201 120.570 -0.026 0.000 2.286 412 I HA -0.185 3.985 4.170 0.000 0.000 0.245 412 I C 2.710 178.798 176.117 -0.048 0.000 1.104 412 I CA 1.542 62.822 61.300 -0.033 0.000 1.397 412 I CB -0.277 37.719 38.000 -0.008 0.000 1.072 412 I HN 0.277 nan 8.210 nan 0.000 0.417 413 S N 0.511 116.196 115.700 -0.026 0.000 2.368 413 S HA -0.252 4.218 4.470 0.000 0.000 0.225 413 S C 2.060 176.668 174.600 0.013 0.000 1.030 413 S CA 1.756 59.954 58.200 -0.003 0.000 0.999 413 S CB -0.085 63.119 63.200 0.006 0.000 0.844 413 S HN 0.172 nan 8.310 nan 0.000 0.459 414 K N 0.753 121.164 120.400 0.019 0.000 2.155 414 K HA 0.200 4.521 4.320 0.000 0.000 0.203 414 K C 2.059 178.733 176.600 0.124 0.000 1.052 414 K CA 1.199 57.555 56.287 0.116 0.000 0.948 414 K CB -0.268 32.385 32.500 0.256 0.000 0.728 414 K HN 0.400 nan 8.250 nan 0.000 0.448 415 M N 0.335 119.874 119.600 -0.101 0.000 2.175 415 M HA -0.152 4.328 4.480 0.000 0.000 0.264 415 M C 1.488 177.796 176.300 0.013 0.000 1.063 415 M CA 1.264 56.509 55.300 -0.091 0.000 1.119 415 M CB -0.291 32.137 32.600 -0.288 0.000 1.377 415 M HN 0.121 nan 8.290 nan 0.000 0.415 416 N N 0.261 118.963 118.700 0.003 0.000 2.142 416 N HA -0.195 4.545 4.740 0.000 0.000 0.186 416 N C 1.649 177.182 175.510 0.040 0.000 1.023 416 N CA 1.197 54.261 53.050 0.023 0.000 0.852 416 N CB -0.402 38.096 38.487 0.019 0.000 0.998 416 N HN 0.520 nan 8.380 nan 0.000 0.424 417 Q N 0.244 120.075 119.800 0.051 0.000 2.311 417 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 417 Q C 1.468 177.507 176.000 0.065 0.000 0.954 417 Q CA 0.655 56.491 55.803 0.054 0.000 0.885 417 Q CB 0.264 29.035 28.738 0.056 0.000 0.963 417 Q HN 0.341 nan 8.270 nan 0.000 0.471 418 L N -0.081 121.198 121.223 0.093 0.000 2.575 418 L HA 0.270 4.610 4.340 0.000 0.000 0.228 418 L C 0.858 177.778 176.870 0.083 0.000 1.075 418 L CA -0.107 54.790 54.840 0.096 0.000 0.867 418 L CB 0.411 42.556 42.059 0.143 0.000 1.097 418 L HN 0.135 nan 8.230 nan 0.000 0.485 419 L N -0.788 120.484 121.223 0.081 0.000 2.469 419 L HA 0.367 4.708 4.340 0.000 0.000 0.253 419 L C -0.046 176.836 176.870 0.021 0.000 1.143 419 L CA -0.142 54.726 54.840 0.047 0.000 0.804 419 L CB 1.589 43.662 42.059 0.022 0.000 1.214 419 L HN -0.009 nan 8.230 nan 0.000 0.476 420 S N -0.801 114.897 115.700 -0.003 0.000 2.595 420 S HA 0.532 5.002 4.470 0.000 0.000 0.281 420 S C -0.608 173.982 174.600 -0.016 0.000 1.117 420 S CA -0.971 57.234 58.200 0.008 0.000 0.873 420 S CB 2.034 65.248 63.200 0.022 0.000 1.108 420 S HN 0.366 nan 8.310 nan 0.000 0.477 421 R N 0.000 120.534 120.500 0.056 0.000 2.786 421 R HA 0.000 4.340 4.340 0.000 0.000 0.208 421 R CA 0.000 56.197 56.100 0.161 0.000 0.921 421 R CB 0.000 30.415 30.300 0.191 0.000 0.687 421 R HN 0.000 nan 8.270 nan 0.000 0.535