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 1i7n_1_A 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 SKMNQLLS 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 0.000 176.607 176.600 0.012 0.000 0.988 113 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 113 K CB 0.000 32.173 32.500 -0.545 0.000 1.064 114 A N 2.731 125.689 122.820 0.230 0.000 2.604 114 A HA 0.719 5.040 4.320 0.002 0.000 0.295 114 A C -1.672 176.052 177.584 0.233 0.000 1.067 114 A CA -0.915 51.264 52.037 0.236 0.000 0.683 114 A CB 1.498 20.555 19.000 0.096 0.000 1.281 114 A HN 0.258 nan 8.150 nan 0.000 0.407 115 K N 0.688 121.164 120.400 0.125 0.000 2.156 115 K HA 0.630 4.952 4.320 0.002 0.000 0.254 115 K C -0.865 175.738 176.600 0.005 0.000 0.950 115 K CA -0.595 55.706 56.287 0.023 0.000 0.849 115 K CB 2.030 34.489 32.500 -0.068 0.000 1.100 115 K HN 0.446 nan 8.250 nan 0.000 0.434 116 V N 3.470 123.396 119.914 0.020 0.000 2.394 116 V HA 0.270 4.391 4.120 0.002 0.000 0.282 116 V C -0.376 175.713 176.094 -0.008 0.000 1.031 116 V CA -0.952 61.344 62.300 -0.007 0.000 0.881 116 V CB 1.282 33.135 31.823 0.051 0.000 0.982 116 V HN 0.508 nan 8.190 nan 0.000 0.451 117 L N 6.739 127.895 121.223 -0.111 0.000 2.280 117 L HA 0.625 4.966 4.340 0.002 0.000 0.287 117 L C -0.721 176.057 176.870 -0.154 0.000 1.023 117 L CA -0.273 54.484 54.840 -0.137 0.000 0.819 117 L CB 1.352 43.191 42.059 -0.367 0.000 1.212 117 L HN 0.622 nan 8.230 nan 0.000 0.420 118 L N 6.524 127.712 121.223 -0.058 0.000 2.292 118 L HA 0.639 4.980 4.340 0.002 0.000 0.284 118 L C -0.998 175.776 176.870 -0.161 0.000 1.065 118 L CA 0.077 54.878 54.840 -0.066 0.000 0.806 118 L CB 1.437 43.544 42.059 0.079 0.000 1.175 118 L HN 0.441 nan 8.230 nan 0.000 0.431 119 V N 5.940 125.723 119.914 -0.218 0.000 2.487 119 V HA 0.407 4.528 4.120 0.002 0.000 0.298 119 V C -0.461 175.454 176.094 -0.298 0.000 1.028 119 V CA -0.720 61.388 62.300 -0.320 0.000 0.860 119 V CB 1.889 33.463 31.823 -0.416 0.000 0.991 119 V HN 0.514 nan 8.190 nan 0.000 0.427 120 V N 4.481 124.167 119.914 -0.381 0.000 2.304 120 V HA 0.591 4.712 4.120 0.002 0.000 0.269 120 V C -0.423 175.443 176.094 -0.379 0.000 1.036 120 V CA 0.077 62.081 62.300 -0.494 0.000 0.840 120 V CB 0.974 32.258 31.823 -0.898 0.000 1.036 120 V HN 0.964 nan 8.190 nan 0.000 0.466 121 D N 2.467 122.734 120.400 -0.222 0.000 2.653 121 D HA 0.283 4.924 4.640 0.002 0.000 0.258 121 D C -0.501 175.798 176.300 -0.003 0.000 1.252 121 D CA -0.636 53.323 54.000 -0.068 0.000 0.777 121 D CB 2.049 42.898 40.800 0.081 0.000 1.339 121 D HN 0.492 nan 8.370 nan 0.000 0.422 122 E N 1.164 121.408 120.200 0.073 0.000 2.404 122 E HA 0.132 4.483 4.350 0.002 0.000 0.261 122 E C -1.310 175.333 176.600 0.072 0.000 1.074 122 E CA -1.150 55.342 56.400 0.153 0.000 0.917 122 E CB 0.821 30.781 29.700 0.434 0.000 0.965 122 E HN 0.247 nan 8.360 nan 0.000 0.433 123 P HA -0.239 nan 4.420 nan 0.000 0.219 123 P C 0.933 178.270 177.300 0.062 0.000 1.146 123 P CA 1.513 64.663 63.100 0.085 0.000 0.808 123 P CB -0.032 31.723 31.700 0.093 0.000 0.779 124 H N -0.889 118.188 119.070 0.011 0.000 2.421 124 H HA 0.043 4.600 4.556 0.002 0.000 0.298 124 H C 0.000 175.300 175.328 -0.048 0.000 1.087 124 H CA 0.718 56.758 56.048 -0.012 0.000 1.330 124 H CB -1.775 27.983 29.762 -0.008 0.000 1.388 124 H HN -0.023 nan 8.280 nan 0.000 0.526 125 T N 2.781 116.970 114.554 -0.609 0.000 2.728 125 T HA 0.100 4.451 4.350 0.002 0.000 0.296 125 T C -0.385 174.108 174.700 -0.344 0.000 0.940 125 T CA -0.431 61.362 62.100 -0.511 0.000 1.013 125 T CB 1.155 69.657 68.868 -0.609 0.000 0.912 125 T HN 0.263 nan 8.240 nan 0.000 0.484 126 D N 2.631 122.848 120.400 -0.304 0.000 2.524 126 D HA 0.175 4.816 4.640 0.002 0.000 0.222 126 D C 0.349 176.559 176.300 -0.150 0.000 1.142 126 D CA -0.757 53.152 54.000 -0.152 0.000 0.973 126 D CB 0.060 40.801 40.800 -0.098 0.000 1.025 126 D HN 0.578 nan 8.370 nan 0.000 0.519 127 W N 2.822 124.124 121.300 0.002 0.000 2.374 127 W HA -0.079 4.582 4.660 0.002 0.000 0.288 127 W C 2.371 179.000 176.519 0.183 0.000 1.218 127 W CA 0.805 58.211 57.345 0.100 0.000 1.245 127 W CB -0.130 29.402 29.460 0.121 0.000 1.126 127 W HN 0.529 nan 8.180 nan 0.000 0.545 128 A N 0.379 123.368 122.820 0.282 0.000 1.978 128 A HA -0.268 4.053 4.320 0.002 0.000 0.220 128 A C 1.975 179.660 177.584 0.169 0.000 1.170 128 A CA 2.000 54.159 52.037 0.204 0.000 0.636 128 A CB -0.738 18.315 19.000 0.089 0.000 0.810 128 A HN 0.365 nan 8.150 nan 0.000 0.448 129 K N -0.637 119.814 120.400 0.085 0.000 2.097 129 K HA -0.130 4.191 4.320 0.002 0.000 0.205 129 K C 1.897 178.502 176.600 0.008 0.000 1.050 129 K CA 1.550 57.850 56.287 0.021 0.000 0.938 129 K CB -0.387 32.088 32.500 -0.042 0.000 0.718 129 K HN 0.538 nan 8.250 nan 0.000 0.442 130 C N 0.251 119.551 119.300 0.000 0.000 2.422 130 C HA -0.048 4.413 4.460 0.002 0.000 0.279 130 C C 2.019 176.893 174.990 -0.193 0.000 1.305 130 C CA 0.393 59.337 59.018 -0.123 0.000 1.757 130 C CB -0.986 26.657 27.740 -0.163 0.000 1.962 130 C HN 0.407 nan 8.230 nan 0.000 0.499 131 F N 0.087 120.078 119.950 0.068 0.000 2.765 131 F HA 0.227 4.755 4.527 0.002 0.000 0.302 131 F C 1.240 177.051 175.800 0.019 0.000 1.111 131 F CA -0.170 57.857 58.000 0.044 0.000 1.359 131 F CB -0.276 38.752 39.000 0.047 0.000 1.097 131 F HN -0.082 nan 8.300 nan 0.000 0.577 132 R N 0.782 121.369 120.500 0.145 0.000 2.538 132 R HA 0.288 4.629 4.340 0.002 0.000 0.282 132 R C 1.260 177.595 176.300 0.058 0.000 1.009 132 R CA 0.568 56.721 56.100 0.088 0.000 1.063 132 R CB -0.248 30.081 30.300 0.048 0.000 0.945 132 R HN 0.430 nan 8.270 nan 0.000 0.414 133 G N 2.668 111.501 108.800 0.055 0.000 2.189 133 G HA2 -0.280 3.681 3.960 0.002 0.000 0.267 133 G HA3 -0.280 3.681 3.960 0.002 0.000 0.267 133 G C -0.267 174.660 174.900 0.044 0.000 0.975 133 G CA 0.503 45.626 45.100 0.038 0.000 0.644 133 G HN 0.497 nan 8.290 nan 0.000 0.537 134 K N 0.688 121.130 120.400 0.070 0.000 2.185 134 K HA 0.546 4.867 4.320 0.002 0.000 0.271 134 K C 0.484 177.132 176.600 0.080 0.000 1.013 134 K CA -0.112 56.217 56.287 0.071 0.000 0.943 134 K CB 1.150 33.709 32.500 0.099 0.000 0.998 134 K HN 0.220 nan 8.250 nan 0.000 0.468 135 K N 2.319 122.757 120.400 0.063 0.000 2.281 135 K HA 0.584 4.906 4.320 0.002 0.000 0.242 135 K C 0.339 176.979 176.600 0.066 0.000 0.971 135 K CA -0.775 55.555 56.287 0.071 0.000 0.834 135 K CB 1.745 34.280 32.500 0.059 0.000 1.181 135 K HN 0.650 nan 8.250 nan 0.000 0.435 136 I N -1.721 118.899 120.570 0.083 0.000 2.828 136 I HA 0.359 4.530 4.170 0.002 0.000 0.302 136 I C 0.130 176.301 176.117 0.090 0.000 1.101 136 I CA -1.242 60.086 61.300 0.045 0.000 1.031 136 I CB 1.577 39.567 38.000 -0.017 0.000 1.231 136 I HN 0.558 nan 8.210 nan 0.000 0.427 137 L N 3.864 125.115 121.223 0.046 0.000 3.737 137 L HA -0.299 4.043 4.340 0.002 0.000 0.418 137 L C 1.196 178.157 176.870 0.152 0.000 1.216 137 L CA 0.736 55.623 54.840 0.079 0.000 0.915 137 L CB -2.230 39.850 42.059 0.035 0.000 1.834 137 L HN 1.349 nan 8.230 nan 0.000 0.943 138 G N 0.412 109.271 108.800 0.099 0.000 5.426 138 G HA2 -0.408 3.553 3.960 0.002 0.000 0.297 138 G HA3 -0.408 3.553 3.960 0.002 0.000 0.297 138 G C 0.368 175.317 174.900 0.081 0.000 1.422 138 G CA 0.600 45.748 45.100 0.080 0.000 0.938 138 G HN 0.762 nan 8.290 nan 0.000 0.754 139 D N 0.220 120.678 120.400 0.097 0.000 2.462 139 D HA 0.367 5.008 4.640 0.002 0.000 0.221 139 D C 0.022 176.316 176.300 -0.011 0.000 1.173 139 D CA -0.383 53.629 54.000 0.020 0.000 0.831 139 D CB -0.213 40.557 40.800 -0.051 0.000 1.001 139 D HN 0.449 nan 8.370 nan 0.000 0.499 140 Y N 1.235 121.537 120.300 0.003 0.000 2.310 140 Y HA 0.312 4.864 4.550 0.002 0.000 0.326 140 Y C 0.961 176.863 175.900 0.003 0.000 1.151 140 Y CA -0.529 57.572 58.100 0.002 0.000 1.195 140 Y CB 0.964 39.425 38.460 0.001 0.000 1.210 140 Y HN -0.187 nan 8.280 nan 0.000 0.483 141 D N 2.220 122.709 120.400 0.148 0.000 2.387 141 D HA 0.354 4.995 4.640 0.002 0.000 0.251 141 D C -0.469 175.886 176.300 0.092 0.000 1.141 141 D CA -0.101 53.956 54.000 0.094 0.000 0.987 141 D CB 1.551 42.382 40.800 0.052 0.000 1.116 141 D HN 0.363 nan 8.370 nan 0.000 0.491 142 I N 0.985 121.590 120.570 0.058 0.000 2.354 142 I HA 0.163 4.335 4.170 0.002 0.000 0.292 142 I C 0.328 176.430 176.117 -0.025 0.000 0.989 142 I CA -0.588 60.714 61.300 0.003 0.000 1.188 142 I CB 1.354 39.349 38.000 -0.008 0.000 1.342 142 I HN -0.017 nan 8.210 nan 0.000 0.457 143 K N 6.594 126.960 120.400 -0.057 0.000 2.281 143 K HA 0.487 4.809 4.320 0.002 0.000 0.272 143 K C -1.274 175.237 176.600 -0.149 0.000 1.048 143 K CA -0.494 55.747 56.287 -0.077 0.000 0.898 143 K CB 1.227 33.690 32.500 -0.063 0.000 1.128 143 K HN 0.387 nan 8.250 nan 0.000 0.460 144 V N 4.770 124.594 119.914 -0.150 0.000 2.432 144 V HA 0.192 4.313 4.120 0.002 0.000 0.275 144 V C -0.211 175.755 176.094 -0.213 0.000 1.043 144 V CA -0.437 61.744 62.300 -0.198 0.000 0.925 144 V CB 1.237 32.987 31.823 -0.121 0.000 0.985 144 V HN 0.770 nan 8.190 nan 0.000 0.466 145 E N 4.596 124.618 120.200 -0.296 0.000 2.145 145 E HA 0.405 4.756 4.350 0.002 0.000 0.270 145 E C -0.723 175.737 176.600 -0.234 0.000 0.906 145 E CA -0.371 55.796 56.400 -0.389 0.000 0.761 145 E CB 2.490 31.653 29.700 -0.894 0.000 1.116 145 E HN 0.693 nan 8.360 nan 0.000 0.408 146 Q N 1.559 121.271 119.800 -0.146 0.000 2.340 146 Q HA 0.707 5.048 4.340 0.002 0.000 0.268 146 Q C -1.669 174.294 176.000 -0.062 0.000 1.031 146 Q CA -0.624 55.128 55.803 -0.085 0.000 0.804 146 Q CB 1.806 30.542 28.738 -0.004 0.000 1.286 146 Q HN 0.630 nan 8.270 nan 0.000 0.448 147 A N 3.240 126.010 122.820 -0.082 0.000 2.586 147 A HA 0.511 4.832 4.320 0.002 0.000 0.290 147 A C -1.493 176.001 177.584 -0.150 0.000 1.086 147 A CA -0.809 51.185 52.037 -0.071 0.000 0.665 147 A CB 1.474 20.460 19.000 -0.024 0.000 1.279 147 A HN 0.777 nan 8.150 nan 0.000 0.423 148 E N -0.238 119.889 120.200 -0.121 0.000 2.280 148 E HA 0.407 4.758 4.350 0.002 0.000 0.264 148 E C -0.153 176.289 176.600 -0.264 0.000 1.064 148 E CA -0.666 55.621 56.400 -0.188 0.000 0.900 148 E CB 0.513 30.177 29.700 -0.061 0.000 1.123 148 E HN 0.492 nan 8.360 nan 0.000 0.418 149 F N 1.115 120.795 119.950 -0.450 0.000 2.154 149 F HA -0.229 4.299 4.527 0.002 0.000 0.301 149 F C 2.658 177.968 175.800 -0.818 0.000 1.087 149 F CA 1.728 59.199 58.000 -0.881 0.000 1.274 149 F CB -0.591 37.361 39.000 -1.748 0.000 1.009 149 F HN 0.427 nan 8.300 nan 0.000 0.485 150 S N -0.440 115.095 115.700 -0.275 0.000 2.469 150 S HA -0.172 4.299 4.470 0.002 0.000 0.238 150 S C 1.318 175.988 174.600 0.117 0.000 0.998 150 S CA 1.313 59.601 58.200 0.146 0.000 0.957 150 S CB -0.606 62.744 63.200 0.249 0.000 0.764 150 S HN 0.590 nan 8.310 nan 0.000 0.514 151 E N 0.328 120.550 120.200 0.036 0.000 2.481 151 E HA 0.370 4.721 4.350 0.002 0.000 0.198 151 E C -0.349 176.281 176.600 0.049 0.000 1.027 151 E CA -0.182 56.249 56.400 0.052 0.000 0.900 151 E CB 0.252 29.974 29.700 0.036 0.000 0.993 151 E HN 0.483 nan 8.360 nan 0.000 0.482 152 L N 0.949 122.196 121.223 0.039 0.000 2.334 152 L HA 0.484 4.825 4.340 0.002 0.000 0.273 152 L C -0.101 176.802 176.870 0.054 0.000 1.013 152 L CA -0.879 53.983 54.840 0.037 0.000 0.816 152 L CB 1.293 43.360 42.059 0.013 0.000 1.278 152 L HN -0.028 nan 8.230 nan 0.000 0.431 153 N N 1.225 119.935 118.700 0.016 0.000 2.825 153 N HA 0.799 5.540 4.740 0.002 0.000 0.253 153 N C -1.796 173.693 175.510 -0.035 0.000 1.426 153 N CA -0.385 52.677 53.050 0.020 0.000 0.851 153 N CB 2.508 41.019 38.487 0.041 0.000 1.470 153 N HN 0.444 nan 8.380 nan 0.000 0.517 154 L N -1.828 119.375 121.223 -0.033 0.000 2.765 154 L HA 0.835 5.177 4.340 0.002 0.000 0.263 154 L C -1.533 175.300 176.870 -0.063 0.000 1.068 154 L CA -0.935 53.870 54.840 -0.058 0.000 0.903 154 L CB 1.102 43.124 42.059 -0.061 0.000 1.512 154 L HN 0.169 nan 8.230 nan 0.000 0.404 155 V N -0.220 119.651 119.914 -0.071 0.000 2.841 155 V HA 1.007 5.128 4.120 0.002 0.000 0.310 155 V C -0.982 175.006 176.094 -0.176 0.000 1.090 155 V CA 0.378 62.589 62.300 -0.149 0.000 0.930 155 V CB 1.765 33.511 31.823 -0.128 0.000 1.014 155 V HN 1.552 nan 8.190 nan 0.000 0.425 156 A N 5.080 127.711 122.820 -0.315 0.000 2.435 156 A HA 0.935 5.256 4.320 0.002 0.000 0.304 156 A C -1.183 176.225 177.584 -0.294 0.000 1.064 156 A CA -0.596 51.347 52.037 -0.156 0.000 0.727 156 A CB 1.592 20.605 19.000 0.021 0.000 1.284 156 A HN 0.997 nan 8.150 nan 0.000 0.415 157 H N 0.959 120.186 119.070 0.262 0.000 2.572 157 H HA 0.510 5.068 4.556 0.002 0.000 0.359 157 H C 0.917 176.411 175.328 0.276 0.000 1.134 157 H CA -0.034 56.173 56.048 0.264 0.000 1.187 157 H CB 2.211 32.059 29.762 0.142 0.000 1.597 157 H HN 0.788 nan 8.280 nan 0.000 0.524 158 A N 1.964 124.992 122.820 0.347 0.000 2.125 158 A HA -0.194 4.127 4.320 0.002 0.000 0.219 158 A C 1.531 179.168 177.584 0.088 0.000 1.156 158 A CA 1.699 53.795 52.037 0.100 0.000 0.671 158 A CB -0.494 18.536 19.000 0.049 0.000 0.794 158 A HN 0.747 nan 8.150 nan 0.000 0.459 159 D N -2.462 118.021 120.400 0.138 0.000 2.363 159 D HA 0.259 4.900 4.640 0.002 0.000 0.226 159 D C 1.201 177.556 176.300 0.090 0.000 1.020 159 D CA 1.113 55.161 54.000 0.080 0.000 0.892 159 D CB -0.371 40.458 40.800 0.049 0.000 0.900 159 D HN 0.701 nan 8.370 nan 0.000 0.531 160 G N -0.370 108.520 108.800 0.149 0.000 2.238 160 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 160 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 160 G C 0.499 175.546 174.900 0.245 0.000 0.996 160 G CA 0.189 45.392 45.100 0.171 0.000 0.632 160 G HN 0.767 nan 8.290 nan 0.000 0.503 161 T N -0.415 114.260 114.554 0.201 0.000 2.910 161 T HA 0.686 5.037 4.350 0.002 0.000 0.293 161 T C -0.271 174.643 174.700 0.357 0.000 1.015 161 T CA 0.425 62.605 62.100 0.134 0.000 1.094 161 T CB 1.776 70.651 68.868 0.012 0.000 0.968 161 T HN 1.731 nan 8.240 nan 0.000 0.521 162 Y N -1.546 118.849 120.300 0.159 0.000 2.677 162 Y HA 0.736 5.287 4.550 0.002 0.000 0.334 162 Y C -1.325 174.595 175.900 0.033 0.000 1.196 162 Y CA -1.715 56.450 58.100 0.108 0.000 1.059 162 Y CB 0.735 39.226 38.460 0.053 0.000 1.315 162 Y HN 1.040 nan 8.280 nan 0.000 0.455 163 A N 1.327 124.232 122.820 0.142 0.000 2.547 163 A HA 0.762 5.083 4.320 0.002 0.000 0.297 163 A C -2.138 175.399 177.584 -0.078 0.000 1.056 163 A CA -0.767 51.259 52.037 -0.019 0.000 0.688 163 A CB 1.534 20.509 19.000 -0.041 0.000 1.282 163 A HN 0.901 nan 8.150 nan 0.000 0.400 164 V N 2.019 121.756 119.914 -0.295 0.000 2.667 164 V HA 0.524 4.645 4.120 0.002 0.000 0.308 164 V C -0.824 174.945 176.094 -0.541 0.000 1.048 164 V CA -0.618 61.414 62.300 -0.448 0.000 0.928 164 V CB 1.966 33.376 31.823 -0.687 0.000 1.004 164 V HN 0.892 nan 8.190 nan 0.000 0.444 165 D N 4.130 124.354 120.400 -0.293 0.000 2.505 165 D HA 0.490 5.131 4.640 0.002 0.000 0.249 165 D C -0.739 175.535 176.300 -0.043 0.000 1.082 165 D CA -0.294 53.618 54.000 -0.146 0.000 0.839 165 D CB 2.632 43.396 40.800 -0.061 0.000 1.317 165 D HN 0.422 nan 8.370 nan 0.000 0.497 166 M N 1.757 121.401 119.600 0.073 0.000 2.259 166 M HA 0.207 4.688 4.480 0.002 0.000 0.304 166 M C -1.298 175.063 176.300 0.101 0.000 1.019 166 M CA -0.567 54.815 55.300 0.136 0.000 0.922 166 M CB 2.082 34.863 32.600 0.302 0.000 1.600 166 M HN 0.108 nan 8.290 nan 0.000 0.433 167 Q N 3.129 122.973 119.800 0.074 0.000 2.307 167 Q HA 0.430 4.771 4.340 0.002 0.000 0.259 167 Q C -1.010 175.025 176.000 0.058 0.000 0.998 167 Q CA -0.313 55.526 55.803 0.061 0.000 0.923 167 Q CB 1.261 30.034 28.738 0.057 0.000 1.196 167 Q HN 0.532 nan 8.270 nan 0.000 0.416 168 V N 3.473 123.419 119.914 0.053 0.000 2.850 168 V HA 0.310 4.431 4.120 0.002 0.000 0.315 168 V C -0.190 175.926 176.094 0.036 0.000 1.064 168 V CA -0.750 61.576 62.300 0.043 0.000 0.979 168 V CB 1.665 33.513 31.823 0.041 0.000 1.039 168 V HN 0.613 nan 8.190 nan 0.000 0.452 169 L N 2.859 124.101 121.223 0.031 0.000 3.186 169 L HA 0.423 4.764 4.340 0.002 0.000 0.292 169 L C 0.777 177.661 176.870 0.023 0.000 1.303 169 L CA 0.247 55.104 54.840 0.028 0.000 0.940 169 L CB 0.137 42.214 42.059 0.029 0.000 1.358 169 L HN 0.605 nan 8.230 nan 0.000 0.581 170 R N 0.920 121.433 120.500 0.022 0.000 1.909 170 R HA 0.177 4.518 4.340 0.002 0.000 0.173 170 R C 0.707 177.017 176.300 0.016 0.000 1.536 170 R CA 0.782 56.892 56.100 0.018 0.000 1.352 170 R CB -0.200 30.109 30.300 0.016 0.000 0.888 170 R HN 0.340 nan 8.270 nan 0.000 0.503 171 N N -0.258 118.452 118.700 0.016 0.000 2.918 171 N HA 0.246 4.987 4.740 0.002 0.000 0.247 171 N C -0.623 174.897 175.510 0.016 0.000 1.117 171 N CA 0.392 53.451 53.050 0.014 0.000 1.005 171 N CB 0.358 38.852 38.487 0.013 0.000 1.297 171 N HN 0.637 nan 8.380 nan 0.000 0.513 172 G N 0.704 109.514 108.800 0.017 0.000 3.859 172 G HA2 -0.153 3.808 3.960 0.002 0.000 0.220 172 G HA3 -0.153 3.808 3.960 0.002 0.000 0.220 172 G C 0.543 175.454 174.900 0.019 0.000 0.892 172 G CA 0.202 45.312 45.100 0.017 0.000 0.858 172 G HN 0.430 nan 8.290 nan 0.000 0.625 173 T N -1.129 113.437 114.554 0.020 0.000 10.222 173 T HA -0.273 4.078 4.350 0.002 0.000 0.382 173 T C 0.860 175.575 174.700 0.025 0.000 1.698 173 T CA 2.315 64.427 62.100 0.021 0.000 2.662 173 T CB -0.768 68.112 68.868 0.019 0.000 2.712 173 T HN 0.799 nan 8.240 nan 0.000 1.066 174 K N 1.243 121.659 120.400 0.025 0.000 3.350 174 K HA 0.479 4.801 4.320 0.002 0.000 0.181 174 K C -0.132 176.486 176.600 0.030 0.000 1.064 174 K CA -0.269 56.035 56.287 0.028 0.000 0.839 174 K CB 0.677 33.193 32.500 0.026 0.000 0.819 174 K HN 0.174 nan 8.250 nan 0.000 0.523 175 V N 0.823 120.756 119.914 0.031 0.000 3.237 175 V HA 0.176 4.297 4.120 0.002 0.000 0.305 175 V C 0.167 176.286 176.094 0.041 0.000 1.096 175 V CA -0.300 62.020 62.300 0.034 0.000 1.130 175 V CB 1.570 33.413 31.823 0.033 0.000 1.048 175 V HN 0.122 nan 8.190 nan 0.000 0.484 176 V N 3.451 123.392 119.914 0.045 0.000 2.614 176 V HA 0.363 4.485 4.120 0.002 0.000 0.281 176 V C -0.237 175.896 176.094 0.065 0.000 1.031 176 V CA -0.807 61.525 62.300 0.053 0.000 0.899 176 V CB 1.203 33.051 31.823 0.041 0.000 1.037 176 V HN 0.993 nan 8.190 nan 0.000 0.456 177 R N 1.890 122.450 120.500 0.099 0.000 2.668 177 R HA 0.897 5.239 4.340 0.002 0.000 0.279 177 R C -0.411 175.997 176.300 0.179 0.000 0.976 177 R CA -0.573 55.607 56.100 0.134 0.000 0.978 177 R CB 2.093 32.482 30.300 0.149 0.000 1.133 177 R HN 0.473 nan 8.270 nan 0.000 0.484 178 S N 1.034 116.834 115.700 0.167 0.000 2.566 178 S HA 0.852 5.324 4.470 0.002 0.000 0.298 178 S C -1.323 173.402 174.600 0.208 0.000 1.083 178 S CA -0.715 57.526 58.200 0.067 0.000 0.978 178 S CB 0.767 63.966 63.200 -0.002 0.000 1.073 178 S HN 0.554 nan 8.310 nan 0.000 0.491 179 F N 0.429 120.387 119.950 0.013 0.000 2.807 179 F HA 0.596 5.124 4.527 0.002 0.000 0.316 179 F C -1.000 174.809 175.800 0.015 0.000 1.162 179 F CA -1.153 56.851 58.000 0.007 0.000 0.910 179 F CB 1.199 40.203 39.000 0.007 0.000 1.314 179 F HN 0.530 nan 8.300 nan 0.000 0.454 180 R N 2.753 123.365 120.500 0.187 0.000 2.352 180 R HA 0.459 4.801 4.340 0.002 0.000 0.304 180 R C -2.980 173.473 176.300 0.255 0.000 1.104 180 R CA -1.912 54.227 56.100 0.066 0.000 0.991 180 R CB 1.300 31.512 30.300 -0.147 0.000 1.140 180 R HN 0.523 nan 8.270 nan 0.000 0.540 181 P HA 0.074 nan 4.420 nan 0.000 0.272 181 P C -0.658 176.829 177.300 0.311 0.000 1.223 181 P CA -0.031 63.277 63.100 0.347 0.000 0.784 181 P CB 1.243 33.141 31.700 0.330 0.000 0.923 182 D N -0.020 120.509 120.400 0.214 0.000 2.392 182 D HA 0.157 4.798 4.640 0.002 0.000 0.206 182 D C -0.008 176.426 176.300 0.223 0.000 1.046 182 D CA 0.815 54.934 54.000 0.199 0.000 0.865 182 D CB 0.398 41.272 40.800 0.123 0.000 0.969 182 D HN 0.283 nan 8.370 nan 0.000 0.509 183 F N 0.453 120.401 119.950 -0.002 0.000 2.678 183 F HA 0.322 4.850 4.527 0.002 0.000 0.308 183 F C -1.778 173.976 175.800 -0.075 0.000 1.118 183 F CA -0.844 57.127 58.000 -0.049 0.000 0.959 183 F CB 1.563 40.519 39.000 -0.073 0.000 1.305 183 F HN -0.414 nan 8.300 nan 0.000 0.443 184 V N 4.433 124.201 119.914 -0.244 0.000 2.709 184 V HA 0.588 4.709 4.120 0.002 0.000 0.308 184 V C -1.470 174.569 176.094 -0.092 0.000 1.062 184 V CA -0.798 61.430 62.300 -0.121 0.000 0.901 184 V CB 1.842 33.557 31.823 -0.180 0.000 1.003 184 V HN 0.669 nan 8.190 nan 0.000 0.425 185 L N 5.591 126.755 121.223 -0.098 0.000 2.325 185 L HA 0.675 5.016 4.340 0.002 0.000 0.281 185 L C -0.780 175.939 176.870 -0.252 0.000 1.004 185 L CA 0.080 54.829 54.840 -0.151 0.000 0.823 185 L CB 1.125 43.025 42.059 -0.265 0.000 1.236 185 L HN 0.573 nan 8.230 nan 0.000 0.415 186 I N 6.046 126.493 120.570 -0.206 0.000 2.330 186 I HA 0.440 4.611 4.170 0.002 0.000 0.289 186 I C 0.581 176.580 176.117 -0.198 0.000 1.001 186 I CA -0.540 60.629 61.300 -0.218 0.000 1.193 186 I CB 1.190 39.126 38.000 -0.107 0.000 1.345 186 I HN 0.639 nan 8.210 nan 0.000 0.461 187 R N 3.827 124.191 120.500 -0.227 0.000 2.476 187 R HA 0.185 4.526 4.340 0.002 0.000 0.276 187 R C 0.204 176.436 176.300 -0.114 0.000 0.941 187 R CA 0.019 56.034 56.100 -0.141 0.000 1.088 187 R CB 0.640 30.889 30.300 -0.085 0.000 1.216 187 R HN 0.619 nan 8.270 nan 0.000 0.533 188 Q N 0.569 120.288 119.800 -0.134 0.000 2.266 188 Q HA 0.164 4.505 4.340 0.002 0.000 0.261 188 Q C -0.707 175.336 176.000 0.072 0.000 0.985 188 Q CA -0.587 55.198 55.803 -0.030 0.000 0.873 188 Q CB 1.180 29.884 28.738 -0.058 0.000 1.306 188 Q HN 0.189 nan 8.270 nan 0.000 0.447 189 H N 1.692 120.789 119.070 0.044 0.000 2.964 189 H HA 0.027 4.584 4.556 0.002 0.000 0.328 189 H C 0.008 175.381 175.328 0.075 0.000 1.030 189 H CA 0.910 56.925 56.048 -0.056 0.000 1.445 189 H CB 1.389 30.770 29.762 -0.634 0.000 1.449 189 H HN 0.779 nan 8.280 nan 0.000 0.581 190 A N 4.495 127.298 122.820 -0.030 0.000 2.308 190 A HA 0.197 4.518 4.320 0.002 0.000 0.217 190 A C 0.015 177.173 177.584 -0.710 0.000 1.216 190 A CA 0.080 51.754 52.037 -0.605 0.000 0.864 190 A CB 0.241 18.603 19.000 -1.063 0.000 0.902 190 A HN 0.397 nan 8.150 nan 0.000 0.499 191 F N -1.160 118.959 119.950 0.282 0.000 2.846 191 F HA 0.748 5.276 4.527 0.002 0.000 0.388 191 F C 0.829 176.847 175.800 0.364 0.000 1.259 191 F CA -0.434 57.724 58.000 0.262 0.000 1.118 191 F CB 0.229 39.383 39.000 0.256 0.000 1.512 191 F HN 0.267 nan 8.300 nan 0.000 0.502 192 G N -0.102 108.936 108.800 0.396 0.000 2.528 192 G HA2 0.035 3.996 3.960 0.002 0.000 0.681 192 G HA3 0.035 3.996 3.960 0.002 0.000 0.681 192 G C -0.758 174.076 174.900 -0.110 0.000 1.340 192 G CA -0.627 44.479 45.100 0.011 0.000 0.855 192 G HN 0.500 nan 8.290 nan 0.000 0.649 193 M N 1.014 120.458 119.600 -0.259 0.000 2.414 193 M HA 0.388 4.869 4.480 0.002 0.000 0.251 193 M C 1.578 177.777 176.300 -0.168 0.000 1.116 193 M CA 0.767 55.913 55.300 -0.256 0.000 1.056 193 M CB 0.507 32.878 32.600 -0.382 0.000 1.388 193 M HN 0.940 nan 8.290 nan 0.000 0.487 194 A N 1.349 124.086 122.820 -0.138 0.000 2.310 194 A HA 0.119 4.440 4.320 0.002 0.000 0.260 194 A C 0.153 177.696 177.584 -0.068 0.000 1.112 194 A CA -0.354 51.629 52.037 -0.089 0.000 0.804 194 A CB 0.049 19.013 19.000 -0.060 0.000 1.081 194 A HN 0.442 nan 8.150 nan 0.000 0.499 195 E N 0.227 120.399 120.200 -0.046 0.000 2.694 195 E HA -0.099 4.252 4.350 0.002 0.000 0.250 195 E C 0.071 176.656 176.600 -0.024 0.000 0.963 195 E CA 0.733 57.112 56.400 -0.036 0.000 0.949 195 E CB -0.200 29.491 29.700 -0.015 0.000 0.911 195 E HN 0.676 nan 8.360 nan 0.000 0.500 196 N N 3.584 122.245 118.700 -0.065 0.000 2.686 196 N HA -0.239 4.502 4.740 0.002 0.000 0.261 196 N C -0.676 174.750 175.510 -0.140 0.000 1.001 196 N CA 1.529 54.516 53.050 -0.106 0.000 0.764 196 N CB -0.491 38.009 38.487 0.022 0.000 0.898 196 N HN 0.681 nan 8.380 nan 0.000 0.544 197 E N -1.103 118.966 120.200 -0.217 0.000 2.562 197 E HA 0.045 4.396 4.350 0.002 0.000 0.214 197 E C -0.624 175.757 176.600 -0.366 0.000 0.979 197 E CA -0.278 56.064 56.400 -0.098 0.000 1.002 197 E CB 0.370 30.120 29.700 0.083 0.000 1.048 197 E HN 0.425 nan 8.360 nan 0.000 0.488 198 D N -0.130 119.910 120.400 -0.600 0.000 2.347 198 D HA 0.091 4.733 4.640 0.002 0.000 0.235 198 D C -0.697 175.169 176.300 -0.724 0.000 1.149 198 D CA -0.310 53.433 54.000 -0.428 0.000 0.850 198 D CB 0.272 40.959 40.800 -0.189 0.000 1.061 198 D HN -0.097 nan 8.370 nan 0.000 0.487 199 F N 2.398 122.214 119.950 -0.223 0.000 2.814 199 F HA 0.320 4.848 4.527 0.002 0.000 0.326 199 F C 1.953 177.435 175.800 -0.531 0.000 1.159 199 F CA -0.606 57.106 58.000 -0.480 0.000 1.234 199 F CB 0.163 38.554 39.000 -1.015 0.000 1.016 199 F HN 0.331 nan 8.300 nan 0.000 0.510 200 R N 0.718 121.178 120.500 -0.066 0.000 2.127 200 R HA -0.181 4.160 4.340 0.002 0.000 0.238 200 R C 2.480 178.841 176.300 0.103 0.000 1.134 200 R CA 2.075 58.234 56.100 0.098 0.000 0.975 200 R CB -0.360 30.141 30.300 0.335 0.000 0.865 200 R HN 0.463 nan 8.270 nan 0.000 0.447 201 H N -0.151 118.930 119.070 0.019 0.000 2.421 201 H HA -0.104 4.454 4.556 0.002 0.000 0.298 201 H C 1.911 177.244 175.328 0.009 0.000 1.087 201 H CA 1.246 57.306 56.048 0.019 0.000 1.330 201 H CB -0.527 29.234 29.762 -0.002 0.000 1.388 201 H HN 0.295 nan 8.280 nan 0.000 0.526 202 L N 0.494 121.417 121.223 -0.501 0.000 2.095 202 L HA -0.074 4.267 4.340 0.002 0.000 0.204 202 L C 2.902 179.698 176.870 -0.123 0.000 1.080 202 L CA 0.589 55.255 54.840 -0.290 0.000 0.759 202 L CB -0.295 41.585 42.059 -0.299 0.000 0.914 202 L HN 0.071 nan 8.230 nan 0.000 0.439 203 V N 0.512 120.353 119.914 -0.122 0.000 2.332 203 V HA -0.311 3.810 4.120 0.002 0.000 0.248 203 V C 2.363 178.484 176.094 0.045 0.000 1.055 203 V CA 1.896 64.197 62.300 0.001 0.000 1.038 203 V CB -0.342 31.523 31.823 0.070 0.000 0.651 203 V HN 0.318 nan 8.190 nan 0.000 0.450 204 I N 0.592 121.206 120.570 0.072 0.000 2.226 204 I HA -0.173 3.998 4.170 0.002 0.000 0.245 204 I C 2.559 178.692 176.117 0.027 0.000 1.100 204 I CA 1.709 63.042 61.300 0.055 0.000 1.374 204 I CB -0.840 37.214 38.000 0.090 0.000 1.057 204 I HN 0.414 nan 8.210 nan 0.000 0.413 205 G N 0.393 109.183 108.800 -0.018 0.000 2.408 205 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 205 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 205 G C 1.730 176.601 174.900 -0.048 0.000 1.150 205 G CA 0.412 45.477 45.100 -0.059 0.000 0.776 205 G HN 0.227 nan 8.290 nan 0.000 0.542 206 M N -0.362 119.199 119.600 -0.066 0.000 2.175 206 M HA -0.036 4.445 4.480 0.002 0.000 0.264 206 M C 2.594 178.823 176.300 -0.119 0.000 1.063 206 M CA 1.402 56.629 55.300 -0.122 0.000 1.119 206 M CB -0.108 32.434 32.600 -0.098 0.000 1.377 206 M HN 0.252 nan 8.290 nan 0.000 0.415 207 Q N -0.071 119.694 119.800 -0.058 0.000 2.123 207 Q HA -0.175 4.166 4.340 0.002 0.000 0.199 207 Q C 1.757 177.738 176.000 -0.032 0.000 0.966 207 Q CA 1.649 57.414 55.803 -0.064 0.000 0.845 207 Q CB -0.434 28.263 28.738 -0.068 0.000 0.907 207 Q HN 0.540 nan 8.270 nan 0.000 0.439 208 Y N -0.134 120.091 120.300 -0.125 0.000 2.224 208 Y HA -0.126 4.425 4.550 0.002 0.000 0.289 208 Y C 1.893 177.726 175.900 -0.113 0.000 1.146 208 Y CA 1.592 59.631 58.100 -0.101 0.000 1.182 208 Y CB -0.365 38.044 38.460 -0.084 0.000 0.983 208 Y HN 0.217 nan 8.280 nan 0.000 0.524 209 A N -0.528 122.310 122.820 0.030 0.000 2.168 209 A HA 0.220 4.542 4.320 0.002 0.000 0.215 209 A C 1.910 179.351 177.584 -0.239 0.000 1.152 209 A CA 0.960 52.891 52.037 -0.177 0.000 0.716 209 A CB -1.330 17.299 19.000 -0.619 0.000 0.794 209 A HN 0.892 nan 8.150 nan 0.000 0.465 210 G N -1.068 107.627 108.800 -0.175 0.000 2.176 210 G HA2 -0.220 3.742 3.960 0.002 0.000 0.252 210 G HA3 -0.220 3.742 3.960 0.002 0.000 0.252 210 G C 0.034 174.828 174.900 -0.176 0.000 1.024 210 G CA 0.263 45.279 45.100 -0.141 0.000 0.755 210 G HN 0.455 nan 8.290 nan 0.000 0.507 211 L N 1.981 123.048 121.223 -0.260 0.000 2.410 211 L HA 0.290 4.631 4.340 0.002 0.000 0.273 211 L C -0.943 175.759 176.870 -0.280 0.000 1.144 211 L CA -1.567 53.109 54.840 -0.272 0.000 0.863 211 L CB 0.645 42.512 42.059 -0.320 0.000 1.140 211 L HN 0.076 nan 8.230 nan 0.000 0.463 212 P HA 0.221 nan 4.420 nan 0.000 0.274 212 P C -0.936 175.760 177.300 -1.006 0.000 1.237 212 P CA -0.284 62.533 63.100 -0.472 0.000 0.793 212 P CB 1.582 33.126 31.700 -0.260 0.000 0.977 213 S N 0.299 115.451 115.700 -0.913 0.000 2.615 213 S HA 0.649 5.120 4.470 0.002 0.000 0.268 213 S C -1.236 173.154 174.600 -0.350 0.000 1.146 213 S CA -0.812 56.857 58.200 -0.885 0.000 0.818 213 S CB 0.571 63.505 63.200 -0.443 0.000 1.111 213 S HN 0.274 nan 8.310 nan 0.000 0.465 214 I N 1.844 122.344 120.570 -0.116 0.000 2.466 214 I HA 0.419 4.591 4.170 0.002 0.000 0.289 214 I C -0.403 175.690 176.117 -0.039 0.000 1.026 214 I CA -0.671 60.642 61.300 0.021 0.000 1.078 214 I CB 2.021 40.104 38.000 0.139 0.000 1.249 214 I HN 0.601 nan 8.210 nan 0.000 0.429 215 N N 2.689 121.365 118.700 -0.039 0.000 2.294 215 N HA 0.146 4.887 4.740 0.002 0.000 0.248 215 N C -0.035 175.464 175.510 -0.018 0.000 1.300 215 N CA -0.150 52.892 53.050 -0.013 0.000 0.925 215 N CB 0.569 39.042 38.487 -0.023 0.000 1.188 215 N HN 0.648 nan 8.380 nan 0.000 0.512 216 S N -0.275 115.432 115.700 0.011 0.000 2.558 216 S HA 0.021 4.492 4.470 0.002 0.000 0.288 216 S C 1.724 176.339 174.600 0.025 0.000 1.318 216 S CA -0.421 57.781 58.200 0.002 0.000 1.056 216 S CB 0.086 63.312 63.200 0.043 0.000 0.853 216 S HN 0.442 nan 8.310 nan 0.000 0.505 217 L N 1.373 122.592 121.223 -0.006 0.000 2.079 217 L HA -0.146 4.196 4.340 0.002 0.000 0.210 217 L C 2.907 179.836 176.870 0.099 0.000 1.081 217 L CA 2.037 56.898 54.840 0.034 0.000 0.752 217 L CB -0.703 41.344 42.059 -0.019 0.000 0.896 217 L HN 0.970 nan 8.230 nan 0.000 0.433 218 E N 0.537 120.782 120.200 0.074 0.000 2.058 218 E HA -0.275 4.076 4.350 0.002 0.000 0.194 218 E C 2.255 178.957 176.600 0.171 0.000 0.997 218 E CA 1.976 58.439 56.400 0.105 0.000 0.801 218 E CB 0.004 29.763 29.700 0.097 0.000 0.746 218 E HN 0.521 nan 8.360 nan 0.000 0.450 219 S N 0.393 116.214 115.700 0.202 0.000 2.368 219 S HA -0.125 4.346 4.470 0.002 0.000 0.224 219 S C 2.137 176.919 174.600 0.303 0.000 1.029 219 S CA 1.037 59.418 58.200 0.302 0.000 0.988 219 S CB -0.594 62.804 63.200 0.330 0.000 0.838 219 S HN 0.368 nan 8.310 nan 0.000 0.462 220 I N 0.322 121.035 120.570 0.238 0.000 2.208 220 I HA -0.172 3.999 4.170 0.002 0.000 0.245 220 I C 2.558 178.949 176.117 0.456 0.000 1.097 220 I CA 1.925 63.405 61.300 0.300 0.000 1.363 220 I CB -0.510 37.620 38.000 0.216 0.000 1.051 220 I HN 0.307 nan 8.210 nan 0.000 0.413 221 Y N 1.921 122.360 120.300 0.232 0.000 2.181 221 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 221 Y C 2.272 178.131 175.900 -0.068 0.000 1.146 221 Y CA 1.703 59.917 58.100 0.189 0.000 1.164 221 Y CB -0.311 38.195 38.460 0.077 0.000 0.982 221 Y HN 0.176 nan 8.280 nan 0.000 0.515 222 N N -0.645 118.010 118.700 -0.074 0.000 2.515 222 N HA -0.111 4.631 4.740 0.002 0.000 0.185 222 N C 0.612 175.917 175.510 -0.341 0.000 1.109 222 N CA 0.558 53.335 53.050 -0.455 0.000 0.903 222 N CB -0.231 37.516 38.487 -1.232 0.000 0.969 222 N HN 0.318 nan 8.380 nan 0.000 0.450 223 F N -0.018 119.817 119.950 -0.191 0.000 2.765 223 F HA 0.083 4.611 4.527 0.002 0.000 0.302 223 F C 2.149 177.844 175.800 -0.175 0.000 1.111 223 F CA -0.321 57.685 58.000 0.011 0.000 1.359 223 F CB -0.289 38.832 39.000 0.203 0.000 1.097 223 F HN 0.061 nan 8.300 nan 0.000 0.577 224 C N -0.176 118.744 119.300 -0.633 0.000 2.429 224 C HA -0.122 4.339 4.460 0.002 0.000 0.277 224 C C 0.933 175.676 174.990 -0.411 0.000 1.262 224 C CA 0.948 59.258 59.018 -1.180 0.000 1.733 224 C CB -0.828 25.906 27.740 -1.676 0.000 2.010 224 C HN 0.127 nan 8.230 nan 0.000 0.483 225 D N 0.372 120.598 120.400 -0.290 0.000 2.412 225 D HA 0.123 4.765 4.640 0.002 0.000 0.224 225 D C 0.709 177.042 176.300 0.056 0.000 1.093 225 D CA -0.079 53.875 54.000 -0.076 0.000 0.850 225 D CB 1.125 41.839 40.800 -0.142 0.000 1.046 225 D HN 0.427 nan 8.370 nan 0.000 0.507 226 K N 2.828 123.327 120.400 0.164 0.000 2.074 226 K HA -0.151 4.171 4.320 0.002 0.000 0.209 226 K C -0.941 175.723 176.600 0.107 0.000 1.048 226 K CA 1.342 57.727 56.287 0.164 0.000 0.926 226 K CB -0.247 32.398 32.500 0.241 0.000 0.713 226 K HN 0.218 nan 8.250 nan 0.000 0.444 227 P HA -0.170 nan 4.420 nan 0.000 0.223 227 P C 0.622 177.898 177.300 -0.040 0.000 1.151 227 P CA 0.761 63.806 63.100 -0.093 0.000 0.787 227 P CB -0.144 31.332 31.700 -0.373 0.000 0.788 228 W N 0.190 121.363 121.300 -0.211 0.000 2.409 228 W HA -0.119 4.543 4.660 0.002 0.000 0.299 228 W C 1.438 177.946 176.519 -0.018 0.000 1.203 228 W CA 0.820 58.080 57.345 -0.141 0.000 1.298 228 W CB -0.352 29.012 29.460 -0.160 0.000 1.127 228 W HN -0.261 nan 8.180 nan 0.000 0.528 229 V N 0.854 120.804 119.914 0.060 0.000 2.295 229 V HA -0.328 3.793 4.120 0.002 0.000 0.246 229 V C 2.018 178.045 176.094 -0.111 0.000 1.049 229 V CA 2.120 64.352 62.300 -0.112 0.000 1.024 229 V CB -1.289 30.334 31.823 -0.333 0.000 0.648 229 V HN 0.103 nan 8.190 nan 0.000 0.447 230 F N 1.211 121.079 119.950 -0.136 0.000 2.216 230 F HA -0.108 4.420 4.527 0.002 0.000 0.300 230 F C 2.255 177.960 175.800 -0.158 0.000 1.085 230 F CA 1.077 59.012 58.000 -0.109 0.000 1.326 230 F CB -0.333 38.632 39.000 -0.059 0.000 1.027 230 F HN 0.085 nan 8.300 nan 0.000 0.497 231 A N -0.375 122.410 122.820 -0.058 0.000 1.972 231 A HA -0.203 4.118 4.320 0.002 0.000 0.219 231 A C 2.136 179.539 177.584 -0.302 0.000 1.169 231 A CA 1.523 53.448 52.037 -0.186 0.000 0.635 231 A CB -0.531 18.274 19.000 -0.326 0.000 0.810 231 A HN 0.450 nan 8.150 nan 0.000 0.446 232 Q N -0.912 118.657 119.800 -0.386 0.000 2.123 232 Q HA -0.039 4.302 4.340 0.002 0.000 0.199 232 Q C 2.064 177.852 176.000 -0.354 0.000 0.966 232 Q CA 1.437 56.982 55.803 -0.430 0.000 0.845 232 Q CB -0.337 28.045 28.738 -0.593 0.000 0.907 232 Q HN 0.796 nan 8.270 nan 0.000 0.439 233 M N -0.322 119.065 119.600 -0.355 0.000 2.200 233 M HA -0.109 4.372 4.480 0.002 0.000 0.265 233 M C 2.237 178.394 176.300 -0.240 0.000 1.066 233 M CA 0.808 55.925 55.300 -0.305 0.000 1.127 233 M CB -0.165 32.187 32.600 -0.414 0.000 1.379 233 M HN -0.080 nan 8.290 nan 0.000 0.420 234 V N 0.455 120.202 119.914 -0.278 0.000 2.407 234 V HA -0.265 3.856 4.120 0.002 0.000 0.248 234 V C 2.619 178.707 176.094 -0.010 0.000 1.055 234 V CA 2.027 64.291 62.300 -0.061 0.000 1.049 234 V CB -1.220 30.600 31.823 -0.005 0.000 0.662 234 V HN 0.530 nan 8.190 nan 0.000 0.455 235 A N -0.301 122.441 122.820 -0.130 0.000 1.930 235 A HA -0.127 4.195 4.320 0.002 0.000 0.217 235 A C 2.177 179.658 177.584 -0.171 0.000 1.175 235 A CA 1.631 53.584 52.037 -0.139 0.000 0.627 235 A CB -0.479 18.409 19.000 -0.187 0.000 0.815 235 A HN 0.511 nan 8.150 nan 0.000 0.443 236 I N -1.825 118.586 120.570 -0.264 0.000 2.252 236 I HA -0.215 3.956 4.170 0.002 0.000 0.245 236 I C 2.314 178.239 176.117 -0.320 0.000 1.102 236 I CA 1.364 62.411 61.300 -0.421 0.000 1.385 236 I CB -0.344 37.186 38.000 -0.783 0.000 1.064 236 I HN 0.422 nan 8.210 nan 0.000 0.414 237 F N 2.210 121.983 119.950 -0.295 0.000 2.120 237 F HA -0.258 4.270 4.527 0.002 0.000 0.300 237 F C 2.376 178.147 175.800 -0.047 0.000 1.095 237 F CA 1.765 59.754 58.000 -0.018 0.000 1.249 237 F CB -0.352 38.693 39.000 0.075 0.000 0.995 237 F HN -0.112 nan 8.300 nan 0.000 0.480 238 K N -0.853 119.467 120.400 -0.134 0.000 2.148 238 K HA -0.104 4.217 4.320 0.002 0.000 0.204 238 K C 1.997 178.482 176.600 -0.191 0.000 1.050 238 K CA 1.722 57.878 56.287 -0.217 0.000 0.942 238 K CB -0.403 32.028 32.500 -0.116 0.000 0.724 238 K HN 0.259 nan 8.250 nan 0.000 0.446 239 T N 1.631 116.088 114.554 -0.161 0.000 2.732 239 T HA -0.018 4.334 4.350 0.002 0.000 0.261 239 T C 1.809 176.435 174.700 -0.124 0.000 1.040 239 T CA 0.920 62.937 62.100 -0.138 0.000 1.145 239 T CB -0.023 68.759 68.868 -0.143 0.000 0.866 239 T HN 0.089 nan 8.240 nan 0.000 0.427 240 L N 0.179 121.327 121.223 -0.125 0.000 2.270 240 L HA 0.289 4.631 4.340 0.002 0.000 0.210 240 L C 1.384 178.229 176.870 -0.042 0.000 1.104 240 L CA 0.183 54.988 54.840 -0.058 0.000 0.804 240 L CB -0.874 41.176 42.059 -0.016 0.000 0.937 240 L HN 0.502 nan 8.230 nan 0.000 0.450 241 G N -0.721 108.003 108.800 -0.126 0.000 2.712 241 G HA2 -0.161 3.800 3.960 0.002 0.000 0.686 241 G HA3 -0.161 3.800 3.960 0.002 0.000 0.686 241 G C 0.612 175.493 174.900 -0.030 0.000 1.321 241 G CA -0.458 44.525 45.100 -0.195 0.000 0.813 241 G HN 0.248 nan 8.290 nan 0.000 0.599 242 G N -0.440 108.330 108.800 -0.051 0.000 2.448 242 G HA2 -0.031 3.931 3.960 0.002 0.000 0.219 242 G HA3 -0.031 3.931 3.960 0.002 0.000 0.219 242 G C 1.354 176.361 174.900 0.178 0.000 1.127 242 G CA 1.676 46.929 45.100 0.254 0.000 0.766 242 G HN 0.921 nan 8.290 nan 0.000 0.552 243 E N 0.602 120.868 120.200 0.110 0.000 2.058 243 E HA -0.143 4.209 4.350 0.002 0.000 0.194 243 E C 2.338 179.040 176.600 0.171 0.000 0.997 243 E CA 1.068 57.532 56.400 0.108 0.000 0.801 243 E CB -0.163 29.579 29.700 0.070 0.000 0.746 243 E HN 0.382 nan 8.360 nan 0.000 0.450 244 K N -0.386 120.133 120.400 0.199 0.000 2.186 244 K HA 0.027 4.348 4.320 0.002 0.000 0.202 244 K C 0.276 177.170 176.600 0.489 0.000 1.052 244 K CA 0.394 56.859 56.287 0.297 0.000 0.965 244 K CB 0.297 32.933 32.500 0.227 0.000 0.746 244 K HN -0.005 nan 8.250 nan 0.000 0.457 245 F N 2.728 122.792 119.950 0.190 0.000 2.824 245 F HA 0.233 4.762 4.527 0.002 0.000 0.375 245 F C -2.609 173.218 175.800 0.046 0.000 1.190 245 F CA -2.624 55.408 58.000 0.054 0.000 1.180 245 F CB 1.565 40.618 39.000 0.088 0.000 1.477 245 F HN -0.197 nan 8.300 nan 0.000 0.542 246 P HA 0.087 nan 4.420 nan 0.000 0.244 246 P C -0.427 176.584 177.300 -0.481 0.000 1.769 246 P CA -0.087 62.859 63.100 -0.257 0.000 1.102 246 P CB 0.544 32.090 31.700 -0.257 0.000 1.937 247 L N 3.875 124.772 121.223 -0.544 0.000 2.410 247 L HA 0.208 4.549 4.340 0.002 0.000 0.273 247 L C 0.439 177.085 176.870 -0.374 0.000 1.152 247 L CA -0.641 53.826 54.840 -0.622 0.000 0.855 247 L CB 0.065 41.627 42.059 -0.829 0.000 1.129 247 L HN 0.199 nan 8.230 nan 0.000 0.463 248 I N 3.626 124.154 120.570 -0.071 0.000 2.892 248 I HA 0.009 4.180 4.170 0.002 0.000 0.287 248 I C 0.612 176.757 176.117 0.047 0.000 1.205 248 I CA -0.039 61.324 61.300 0.105 0.000 1.409 248 I CB 0.588 38.701 38.000 0.188 0.000 1.367 248 I HN 0.809 nan 8.210 nan 0.000 0.597 249 E N 6.804 127.016 120.200 0.021 0.000 2.384 249 E HA 0.126 4.477 4.350 0.002 0.000 0.266 249 E C -0.863 175.730 176.600 -0.013 0.000 1.012 249 E CA -0.170 56.228 56.400 -0.002 0.000 0.901 249 E CB 0.761 30.452 29.700 -0.014 0.000 0.967 249 E HN 0.617 nan 8.360 nan 0.000 0.435 250 Q N 2.215 122.000 119.800 -0.024 0.000 2.472 250 Q HA 0.313 4.654 4.340 0.002 0.000 0.281 250 Q C -1.722 174.197 176.000 -0.134 0.000 0.997 250 Q CA -0.715 55.011 55.803 -0.129 0.000 0.828 250 Q CB 2.347 30.870 28.738 -0.359 0.000 1.443 250 Q HN 0.608 nan 8.270 nan 0.000 0.390 251 T N 1.950 116.384 114.554 -0.199 0.000 2.841 251 T HA 0.400 4.752 4.350 0.002 0.000 0.283 251 T C -1.760 172.716 174.700 -0.374 0.000 1.000 251 T CA -0.357 61.563 62.100 -0.300 0.000 0.977 251 T CB 0.699 69.298 68.868 -0.450 0.000 0.979 251 T HN 0.438 nan 8.240 nan 0.000 0.446 252 Y N 2.936 122.970 120.300 -0.443 0.000 2.331 252 Y HA 0.563 5.114 4.550 0.002 0.000 0.338 252 Y C -1.711 173.984 175.900 -0.342 0.000 0.976 252 Y CA -1.374 56.531 58.100 -0.325 0.000 1.137 252 Y CB 0.657 39.005 38.460 -0.186 0.000 1.172 252 Y HN 0.598 nan 8.280 nan 0.000 0.478 253 Y N 8.470 128.398 120.300 -0.620 0.000 2.356 253 Y HA 0.352 4.903 4.550 0.002 0.000 0.334 253 Y C -1.827 173.608 175.900 -0.776 0.000 0.958 253 Y CA -2.741 55.070 58.100 -0.482 0.000 1.196 253 Y CB 1.339 39.682 38.460 -0.196 0.000 1.137 253 Y HN 0.566 nan 8.280 nan 0.000 0.485 254 P HA -0.164 nan 4.420 nan 0.000 0.218 254 P C -0.607 176.699 177.300 0.009 0.000 1.148 254 P CA 1.605 64.577 63.100 -0.213 0.000 0.822 254 P CB 0.318 32.047 31.700 0.049 0.000 0.784 255 N N -4.050 114.656 118.700 0.011 0.000 3.277 255 N HA 0.010 4.751 4.740 0.002 0.000 0.278 255 N C 0.777 176.301 175.510 0.023 0.000 1.544 255 N CA -0.752 52.337 53.050 0.066 0.000 0.869 255 N CB -0.524 38.021 38.487 0.097 0.000 1.584 255 N HN -0.108 nan 8.380 nan 0.000 0.564 256 H N -0.470 118.557 119.070 -0.072 0.000 2.491 256 H HA 0.135 4.692 4.556 0.002 0.000 0.290 256 H C 0.679 175.942 175.328 -0.107 0.000 1.050 256 H CA 1.048 57.018 56.048 -0.131 0.000 1.309 256 H CB -0.041 29.645 29.762 -0.126 0.000 1.392 256 H HN 0.538 nan 8.280 nan 0.000 0.554 257 R N 0.509 120.588 120.500 -0.702 0.000 2.189 257 R HA -0.036 4.305 4.340 0.002 0.000 0.223 257 R C 1.484 177.671 176.300 -0.188 0.000 1.092 257 R CA 0.896 56.704 56.100 -0.486 0.000 0.989 257 R CB 0.185 30.243 30.300 -0.402 0.000 0.876 257 R HN 0.346 nan 8.270 nan 0.000 0.457 258 E N 0.235 120.377 120.200 -0.097 0.000 2.489 258 E HA 0.022 4.373 4.350 0.002 0.000 0.193 258 E C 1.106 177.742 176.600 0.061 0.000 1.057 258 E CA 0.415 56.846 56.400 0.052 0.000 0.866 258 E CB 0.285 30.087 29.700 0.171 0.000 0.916 258 E HN 0.381 nan 8.360 nan 0.000 0.500 259 M N 0.284 119.774 119.600 -0.183 0.000 2.581 259 M HA 0.127 4.608 4.480 0.002 0.000 0.224 259 M C 1.609 177.935 176.300 0.043 0.000 1.171 259 M CA 0.084 55.197 55.300 -0.311 0.000 0.993 259 M CB 0.187 32.443 32.600 -0.574 0.000 1.685 259 M HN 0.032 nan 8.290 nan 0.000 0.479 260 L N -0.374 120.872 121.223 0.039 0.000 2.072 260 L HA -0.017 4.324 4.340 0.002 0.000 0.205 260 L C 0.851 177.781 176.870 0.099 0.000 1.079 260 L CA 0.803 55.688 54.840 0.075 0.000 0.752 260 L CB -0.544 41.535 42.059 0.032 0.000 0.906 260 L HN 0.138 nan 8.230 nan 0.000 0.436 261 T N 2.773 117.379 114.554 0.087 0.000 2.784 261 T HA 0.256 4.607 4.350 0.002 0.000 0.291 261 T C 0.146 174.866 174.700 0.034 0.000 0.942 261 T CA -0.070 62.065 62.100 0.058 0.000 1.161 261 T CB 0.155 69.063 68.868 0.067 0.000 0.885 261 T HN 0.004 nan 8.240 nan 0.000 0.534 262 L N 6.670 127.858 121.223 -0.060 0.000 2.395 262 L HA 0.461 4.802 4.340 0.002 0.000 0.269 262 L C -1.261 175.385 176.870 -0.374 0.000 1.133 262 L CA -1.787 52.892 54.840 -0.268 0.000 0.812 262 L CB 0.131 42.095 42.059 -0.158 0.000 1.125 262 L HN 0.466 nan 8.230 nan 0.000 0.452 263 P HA 0.288 nan 4.420 nan 0.000 0.287 263 P C -0.873 175.919 177.300 -0.846 0.000 1.296 263 P CA -0.553 62.181 63.100 -0.609 0.000 0.811 263 P CB 0.938 32.308 31.700 -0.551 0.000 1.211 264 T N 0.692 114.901 114.554 -0.575 0.000 2.817 264 T HA 0.398 4.749 4.350 0.002 0.000 0.293 264 T C -0.059 174.308 174.700 -0.555 0.000 0.964 264 T CA 0.212 62.040 62.100 -0.452 0.000 1.085 264 T CB -0.293 68.446 68.868 -0.215 0.000 0.921 264 T HN 0.109 nan 8.240 nan 0.000 0.502 265 F N 3.991 123.878 119.950 -0.106 0.000 2.403 265 F HA 0.482 5.010 4.527 0.002 0.000 0.326 265 F C -1.232 174.540 175.800 -0.046 0.000 1.081 265 F CA -2.206 55.745 58.000 -0.082 0.000 1.041 265 F CB 0.276 39.227 39.000 -0.083 0.000 1.234 265 F HN 0.360 nan 8.300 nan 0.000 0.503 266 P HA 0.480 nan 4.420 nan 0.000 0.279 266 P C -1.301 176.071 177.300 0.121 0.000 1.252 266 P CA -0.330 62.889 63.100 0.199 0.000 0.811 266 P CB 1.881 33.672 31.700 0.150 0.000 1.035 267 V N -1.432 118.546 119.914 0.107 0.000 3.102 267 V HA 0.631 4.752 4.120 0.002 0.000 0.312 267 V C -0.636 175.463 176.094 0.009 0.000 1.135 267 V CA -0.999 61.332 62.300 0.052 0.000 1.022 267 V CB 1.846 33.680 31.823 0.017 0.000 1.056 267 V HN 0.274 nan 8.190 nan 0.000 0.436 268 V N 2.003 121.936 119.914 0.031 0.000 2.384 268 V HA 0.546 4.667 4.120 0.002 0.000 0.287 268 V C -0.189 175.953 176.094 0.079 0.000 1.020 268 V CA -0.433 61.875 62.300 0.013 0.000 0.850 268 V CB 1.554 33.424 31.823 0.078 0.000 0.987 268 V HN 0.760 nan 8.190 nan 0.000 0.436 269 V N 4.850 124.819 119.914 0.091 0.000 2.435 269 V HA 0.514 4.635 4.120 0.002 0.000 0.290 269 V C -0.047 176.115 176.094 0.112 0.000 1.030 269 V CA -0.829 61.548 62.300 0.128 0.000 0.881 269 V CB 1.914 33.809 31.823 0.119 0.000 0.983 269 V HN 0.789 nan 8.190 nan 0.000 0.445 270 K N 5.681 126.158 120.400 0.130 0.000 2.316 270 K HA 0.541 4.863 4.320 0.002 0.000 0.267 270 K C -1.017 175.667 176.600 0.141 0.000 1.025 270 K CA -0.240 56.129 56.287 0.137 0.000 0.896 270 K CB 0.651 33.244 32.500 0.154 0.000 1.124 270 K HN 0.580 nan 8.250 nan 0.000 0.451 271 I N 4.834 125.459 120.570 0.091 0.000 2.315 271 I HA 0.390 4.561 4.170 0.002 0.000 0.291 271 I C 1.078 177.213 176.117 0.030 0.000 1.006 271 I CA 0.244 61.575 61.300 0.052 0.000 1.265 271 I CB 0.940 38.933 38.000 -0.011 0.000 1.387 271 I HN 0.931 nan 8.210 nan 0.000 0.475 272 G N 5.753 114.562 108.800 0.016 0.000 2.564 272 G HA2 -0.238 3.723 3.960 0.002 0.000 0.273 272 G HA3 -0.238 3.723 3.960 0.002 0.000 0.273 272 G C -0.388 174.609 174.900 0.161 0.000 1.242 272 G CA 0.048 45.087 45.100 -0.102 0.000 0.951 272 G HN 0.936 nan 8.290 nan 0.000 0.564 273 H N -0.582 118.442 119.070 -0.076 0.000 2.906 273 H HA 0.843 5.401 4.556 0.002 0.000 0.324 273 H C -0.129 175.184 175.328 -0.025 0.000 0.973 273 H CA -0.215 55.861 56.048 0.046 0.000 1.321 273 H CB 0.605 30.423 29.762 0.093 0.000 1.535 273 H HN 1.888 nan 8.280 nan 0.000 0.518 274 A N 3.700 126.501 122.820 -0.033 0.000 2.612 274 A HA 0.500 4.821 4.320 0.002 0.000 0.293 274 A C -0.993 176.466 177.584 -0.210 0.000 1.075 274 A CA -0.997 50.860 52.037 -0.300 0.000 0.680 274 A CB 1.622 20.443 19.000 -0.297 0.000 1.279 274 A HN 0.856 nan 8.150 nan 0.000 0.411 275 H N -0.313 118.725 119.070 -0.053 0.000 2.669 275 H HA 0.685 5.242 4.556 0.002 0.000 0.318 275 H C 0.544 175.843 175.328 -0.047 0.000 1.429 275 H CA -0.295 55.685 56.048 -0.114 0.000 1.460 275 H CB 0.541 29.909 29.762 -0.656 0.000 1.784 275 H HN 0.996 nan 8.280 nan 0.000 0.750 276 S N -1.279 114.515 115.700 0.156 0.000 3.380 276 S HA -0.210 4.261 4.470 0.002 0.000 0.300 276 S C 1.417 176.071 174.600 0.089 0.000 1.255 276 S CA 1.465 59.739 58.200 0.124 0.000 0.963 276 S CB -1.787 61.475 63.200 0.104 0.000 1.106 276 S HN 1.425 nan 8.310 nan 0.000 0.629 277 G N 0.525 109.390 108.800 0.109 0.000 2.189 277 G HA2 -0.415 3.546 3.960 0.002 0.000 0.267 277 G HA3 -0.415 3.546 3.960 0.002 0.000 0.267 277 G C 0.132 175.068 174.900 0.060 0.000 0.975 277 G CA 0.694 45.856 45.100 0.103 0.000 0.644 277 G HN 0.943 nan 8.290 nan 0.000 0.537 278 M N 0.453 120.062 119.600 0.015 0.000 2.240 278 M HA 0.369 4.850 4.480 0.002 0.000 0.346 278 M C 1.610 177.908 176.300 -0.003 0.000 1.236 278 M CA 2.391 57.681 55.300 -0.017 0.000 0.986 278 M CB 0.091 32.645 32.600 -0.078 0.000 1.786 278 M HN 1.703 nan 8.290 nan 0.000 0.457 279 G N 3.298 112.100 108.800 0.003 0.000 2.179 279 G HA2 -0.254 3.707 3.960 0.002 0.000 0.260 279 G HA3 -0.254 3.707 3.960 0.002 0.000 0.260 279 G C -0.217 174.719 174.900 0.060 0.000 0.977 279 G CA 0.393 45.500 45.100 0.012 0.000 0.641 279 G HN 0.686 nan 8.290 nan 0.000 0.533 280 K N -0.045 120.413 120.400 0.097 0.000 2.156 280 K HA 0.680 5.001 4.320 0.002 0.000 0.271 280 K C -0.371 176.344 176.600 0.191 0.000 0.995 280 K CA -0.619 55.760 56.287 0.153 0.000 0.890 280 K CB 2.495 35.115 32.500 0.200 0.000 1.073 280 K HN 0.060 nan 8.250 nan 0.000 0.454 281 V N 2.676 122.679 119.914 0.149 0.000 2.808 281 V HA 0.252 4.373 4.120 0.002 0.000 0.308 281 V C -0.799 175.235 176.094 -0.101 0.000 1.099 281 V CA -1.012 61.346 62.300 0.096 0.000 0.920 281 V CB 2.063 33.904 31.823 0.031 0.000 1.014 281 V HN 0.655 nan 8.190 nan 0.000 0.425 282 K N 2.934 123.076 120.400 -0.429 0.000 2.227 282 K HA 0.698 5.019 4.320 0.002 0.000 0.280 282 K C -1.327 175.017 176.600 -0.426 0.000 1.041 282 K CA -0.292 55.518 56.287 -0.796 0.000 0.905 282 K CB 1.413 32.782 32.500 -1.885 0.000 1.068 282 K HN 0.487 nan 8.250 nan 0.000 0.470 283 V N 4.884 124.673 119.914 -0.209 0.000 2.448 283 V HA 0.191 4.312 4.120 0.002 0.000 0.295 283 V C -0.062 176.041 176.094 0.015 0.000 1.025 283 V CA -0.512 61.770 62.300 -0.029 0.000 0.859 283 V CB 1.547 33.502 31.823 0.220 0.000 0.988 283 V HN 0.947 nan 8.190 nan 0.000 0.431 284 E N 2.854 122.973 120.200 -0.135 0.000 2.490 284 E HA 0.172 4.524 4.350 0.002 0.000 0.209 284 E C -0.099 176.208 176.600 -0.488 0.000 0.971 284 E CA 0.011 56.310 56.400 -0.169 0.000 0.988 284 E CB 0.555 30.167 29.700 -0.147 0.000 1.029 284 E HN 0.911 nan 8.360 nan 0.000 0.496 285 N N -0.890 117.321 118.700 -0.816 0.000 2.825 285 N HA 0.026 4.767 4.740 0.002 0.000 0.253 285 N C 0.403 175.257 175.510 -1.094 0.000 1.426 285 N CA -0.793 51.652 53.050 -1.009 0.000 0.851 285 N CB 0.341 38.592 38.487 -0.394 0.000 1.470 285 N HN -0.098 nan 8.380 nan 0.000 0.517 286 H N -0.878 117.660 119.070 -0.886 0.000 2.524 286 H HA -0.014 4.543 4.556 0.002 0.000 0.282 286 H C 0.098 175.338 175.328 -0.147 0.000 1.016 286 H CA 1.009 56.855 56.048 -0.337 0.000 1.270 286 H CB -0.232 29.421 29.762 -0.181 0.000 1.394 286 H HN 0.597 nan 8.280 nan 0.000 0.568 287 Y N 2.100 121.997 120.300 -0.671 0.000 2.133 287 Y HA -0.121 4.430 4.550 0.002 0.000 0.287 287 Y C 2.349 178.113 175.900 -0.226 0.000 1.134 287 Y CA 1.302 59.113 58.100 -0.483 0.000 1.133 287 Y CB -0.371 37.851 38.460 -0.397 0.000 0.987 287 Y HN 0.221 nan 8.280 nan 0.000 0.502 288 D N -0.774 119.611 120.400 -0.025 0.000 2.144 288 D HA -0.187 4.454 4.640 0.002 0.000 0.200 288 D C 2.108 178.419 176.300 0.018 0.000 0.978 288 D CA 0.992 54.975 54.000 -0.028 0.000 0.833 288 D CB -0.734 40.026 40.800 -0.065 0.000 0.961 288 D HN 0.241 nan 8.370 nan 0.000 0.470 289 F N 1.800 121.704 119.950 -0.077 0.000 2.126 289 F HA -0.212 4.316 4.527 0.002 0.000 0.299 289 F C 2.381 178.187 175.800 0.010 0.000 1.096 289 F CA 1.547 59.570 58.000 0.038 0.000 1.255 289 F CB -0.151 38.988 39.000 0.233 0.000 0.997 289 F HN -0.074 nan 8.300 nan 0.000 0.479 290 Q N -0.326 119.526 119.800 0.086 0.000 2.124 290 Q HA -0.205 4.137 4.340 0.002 0.000 0.202 290 Q C 1.779 177.729 176.000 -0.083 0.000 0.977 290 Q CA 1.600 57.403 55.803 -0.001 0.000 0.850 290 Q CB -0.237 28.542 28.738 0.068 0.000 0.901 290 Q HN 0.410 nan 8.270 nan 0.000 0.429 291 D N 0.272 120.631 120.400 -0.069 0.000 2.144 291 D HA -0.109 4.532 4.640 0.002 0.000 0.200 291 D C 1.743 177.965 176.300 -0.130 0.000 0.978 291 D CA 0.778 54.727 54.000 -0.085 0.000 0.833 291 D CB 0.050 40.809 40.800 -0.068 0.000 0.961 291 D HN 0.188 nan 8.370 nan 0.000 0.470 292 I N 1.117 121.581 120.570 -0.177 0.000 2.353 292 I HA -0.115 4.056 4.170 0.002 0.000 0.248 292 I C 2.404 178.353 176.117 -0.281 0.000 1.119 292 I CA 0.465 61.637 61.300 -0.212 0.000 1.417 292 I CB -1.183 36.683 38.000 -0.224 0.000 1.078 292 I HN -0.130 nan 8.210 nan 0.000 0.421 293 A N 1.148 123.733 122.820 -0.391 0.000 1.972 293 A HA -0.196 4.125 4.320 0.002 0.000 0.219 293 A C 2.530 180.008 177.584 -0.177 0.000 1.169 293 A CA 2.130 53.959 52.037 -0.345 0.000 0.635 293 A CB -0.689 18.088 19.000 -0.370 0.000 0.810 293 A HN 0.554 nan 8.150 nan 0.000 0.446 294 S N -0.570 115.039 115.700 -0.152 0.000 2.406 294 S HA -0.071 4.400 4.470 0.002 0.000 0.228 294 S C 1.683 176.187 174.600 -0.160 0.000 1.020 294 S CA 1.233 59.351 58.200 -0.138 0.000 0.965 294 S CB -0.678 62.462 63.200 -0.100 0.000 0.798 294 S HN 0.238 nan 8.310 nan 0.000 0.488 295 V N 1.697 121.524 119.914 -0.146 0.000 2.427 295 V HA -0.084 4.037 4.120 0.002 0.000 0.248 295 V C 2.647 178.656 176.094 -0.141 0.000 1.051 295 V CA 1.378 63.600 62.300 -0.130 0.000 1.048 295 V CB -0.765 30.992 31.823 -0.109 0.000 0.666 295 V HN 0.447 nan 8.190 nan 0.000 0.456 296 V N 0.512 120.337 119.914 -0.147 0.000 2.343 296 V HA -0.274 3.848 4.120 0.002 0.000 0.247 296 V C 2.743 178.739 176.094 -0.164 0.000 1.051 296 V CA 2.048 64.274 62.300 -0.125 0.000 1.036 296 V CB -1.133 30.628 31.823 -0.103 0.000 0.654 296 V HN 0.559 nan 8.190 nan 0.000 0.451 297 A N -0.149 122.499 122.820 -0.286 0.000 1.883 297 A HA -0.243 4.078 4.320 0.002 0.000 0.217 297 A C 2.286 179.671 177.584 -0.332 0.000 1.186 297 A CA 2.253 53.935 52.037 -0.591 0.000 0.624 297 A CB -0.673 17.787 19.000 -0.900 0.000 0.822 297 A HN 0.529 nan 8.150 nan 0.000 0.444 298 L N 0.151 121.233 121.223 -0.234 0.000 2.081 298 L HA -0.183 4.158 4.340 0.002 0.000 0.212 298 L C 2.578 179.370 176.870 -0.130 0.000 1.080 298 L CA 2.436 57.180 54.840 -0.159 0.000 0.754 298 L CB -0.432 41.549 42.059 -0.130 0.000 0.893 298 L HN 0.610 nan 8.230 nan 0.000 0.433 299 T N -3.731 110.745 114.554 -0.129 0.000 3.100 299 T HA -0.015 4.336 4.350 0.002 0.000 0.253 299 T C 0.915 175.555 174.700 -0.101 0.000 1.118 299 T CA 0.285 62.318 62.100 -0.112 0.000 1.058 299 T CB -0.147 68.652 68.868 -0.116 0.000 0.953 299 T HN 0.600 nan 8.240 nan 0.000 0.515 300 Q N 0.776 120.516 119.800 -0.100 0.000 2.434 300 Q HA -0.170 4.171 4.340 0.002 0.000 0.299 300 Q C 0.039 176.008 176.000 -0.051 0.000 1.286 300 Q CA 0.878 56.643 55.803 -0.063 0.000 0.872 300 Q CB -2.309 26.400 28.738 -0.049 0.000 1.193 300 Q HN 0.669 nan 8.270 nan 0.000 0.466 301 T N -1.721 112.788 114.554 -0.075 0.000 2.693 301 T HA 0.633 4.984 4.350 0.002 0.000 0.278 301 T C -0.927 173.732 174.700 -0.068 0.000 0.994 301 T CA -0.569 61.449 62.100 -0.136 0.000 1.033 301 T CB 0.857 69.577 68.868 -0.248 0.000 1.342 301 T HN 0.272 nan 8.240 nan 0.000 0.538 302 Y N 0.036 120.377 120.300 0.069 0.000 2.418 302 Y HA 0.868 5.419 4.550 0.002 0.000 0.327 302 Y C -0.131 175.789 175.900 0.033 0.000 1.309 302 Y CA -1.425 56.681 58.100 0.009 0.000 1.423 302 Y CB 0.106 38.592 38.460 0.043 0.000 1.423 302 Y HN 0.766 nan 8.280 nan 0.000 0.532 303 A N 0.214 123.223 122.820 0.315 0.000 2.609 303 A HA 0.782 5.103 4.320 0.002 0.000 0.291 303 A C -0.873 176.877 177.584 0.277 0.000 1.096 303 A CA -0.289 51.919 52.037 0.286 0.000 0.684 303 A CB 1.111 20.205 19.000 0.157 0.000 1.282 303 A HN 1.266 nan 8.150 nan 0.000 0.412 304 T N -1.591 113.111 114.554 0.247 0.000 2.906 304 T HA 0.875 5.226 4.350 0.002 0.000 0.295 304 T C -0.472 174.335 174.700 0.179 0.000 1.061 304 T CA -0.097 62.087 62.100 0.140 0.000 1.000 304 T CB 1.775 70.654 68.868 0.018 0.000 1.103 304 T HN 2.198 nan 8.240 nan 0.000 0.486 305 A N 2.055 124.953 122.820 0.129 0.000 2.374 305 A HA 0.815 5.136 4.320 0.002 0.000 0.305 305 A C -0.506 177.082 177.584 0.007 0.000 1.053 305 A CA -0.895 51.238 52.037 0.159 0.000 0.726 305 A CB 1.251 20.459 19.000 0.345 0.000 1.229 305 A HN 1.071 nan 8.150 nan 0.000 0.431 306 E N 2.465 122.663 120.200 -0.003 0.000 2.367 306 E HA 0.617 4.969 4.350 0.002 0.000 0.273 306 E C -3.045 173.526 176.600 -0.047 0.000 0.903 306 E CA -2.329 54.042 56.400 -0.049 0.000 0.764 306 E CB 2.478 32.148 29.700 -0.049 0.000 1.252 306 E HN 0.336 nan 8.360 nan 0.000 0.446 307 P HA -0.052 nan 4.420 nan 0.000 0.266 307 P C -0.691 176.570 177.300 -0.066 0.000 1.195 307 P CA -0.043 62.995 63.100 -0.104 0.000 0.768 307 P CB 0.182 31.775 31.700 -0.177 0.000 0.838 308 F N 5.059 124.909 119.950 -0.166 0.000 2.444 308 F HA 0.219 4.747 4.527 0.002 0.000 0.360 308 F C -0.050 175.637 175.800 -0.188 0.000 1.106 308 F CA -1.157 56.746 58.000 -0.161 0.000 1.170 308 F CB -0.096 38.819 39.000 -0.142 0.000 1.113 308 F HN 0.107 nan 8.300 nan 0.000 0.521 309 I N 5.468 125.648 120.570 -0.650 0.000 2.416 309 I HA 0.051 4.222 4.170 0.002 0.000 0.288 309 I C 0.058 175.667 176.117 -0.847 0.000 1.051 309 I CA -0.391 60.498 61.300 -0.686 0.000 1.375 309 I CB 0.541 38.212 38.000 -0.548 0.000 1.407 309 I HN 0.488 nan 8.210 nan 0.000 0.516 310 D N 6.215 126.263 120.400 -0.587 0.000 2.359 310 D HA 0.365 5.006 4.640 0.002 0.000 0.250 310 D C -0.123 176.024 176.300 -0.254 0.000 1.264 310 D CA -0.083 53.667 54.000 -0.416 0.000 0.911 310 D CB 0.578 41.245 40.800 -0.222 0.000 1.056 310 D HN 0.628 nan 8.370 nan 0.000 0.499 311 A N 4.369 127.060 122.820 -0.215 0.000 2.306 311 A HA 0.318 4.639 4.320 0.002 0.000 0.314 311 A C 1.189 178.776 177.584 0.004 0.000 1.164 311 A CA -0.671 51.308 52.037 -0.096 0.000 0.822 311 A CB 1.174 20.131 19.000 -0.071 0.000 1.130 311 A HN 0.639 nan 8.150 nan 0.000 0.496 312 K N 0.594 121.011 120.400 0.028 0.000 2.078 312 K HA 0.108 4.430 4.320 0.002 0.000 0.203 312 K C -0.360 176.399 176.600 0.265 0.000 1.043 312 K CA 1.246 57.626 56.287 0.155 0.000 0.960 312 K CB 0.001 32.641 32.500 0.235 0.000 0.761 312 K HN 0.826 nan 8.250 nan 0.000 0.448 313 Y N -1.567 118.842 120.300 0.183 0.000 2.638 313 Y HA 0.454 5.006 4.550 0.002 0.000 0.335 313 Y C -1.529 174.494 175.900 0.205 0.000 1.155 313 Y CA -1.678 56.525 58.100 0.171 0.000 1.046 313 Y CB 0.762 39.313 38.460 0.152 0.000 1.303 313 Y HN -0.198 nan 8.280 nan 0.000 0.460 314 D N 1.738 122.372 120.400 0.391 0.000 2.193 314 D HA 0.606 5.247 4.640 0.002 0.000 0.249 314 D C -0.722 175.807 176.300 0.382 0.000 1.034 314 D CA 0.071 54.273 54.000 0.337 0.000 0.902 314 D CB 2.288 43.254 40.800 0.277 0.000 1.182 314 D HN 0.598 nan 8.370 nan 0.000 0.436 315 I N 1.050 121.811 120.570 0.318 0.000 2.619 315 I HA 0.356 4.527 4.170 0.002 0.000 0.292 315 I C -0.239 175.972 176.117 0.156 0.000 1.100 315 I CA -0.704 60.735 61.300 0.231 0.000 1.043 315 I CB 2.670 40.793 38.000 0.204 0.000 1.239 315 I HN -0.029 nan 8.210 nan 0.000 0.420 316 R N 4.843 125.419 120.500 0.128 0.000 2.514 316 R HA 0.716 5.057 4.340 0.002 0.000 0.296 316 R C -1.965 174.399 176.300 0.108 0.000 1.012 316 R CA -0.535 55.642 56.100 0.127 0.000 0.897 316 R CB 2.129 32.529 30.300 0.167 0.000 1.184 316 R HN 0.431 nan 8.270 nan 0.000 0.440 317 V N 5.459 125.428 119.914 0.092 0.000 2.357 317 V HA 0.292 4.413 4.120 0.002 0.000 0.284 317 V C -0.273 175.912 176.094 0.153 0.000 1.018 317 V CA -0.635 61.721 62.300 0.093 0.000 0.841 317 V CB 1.409 33.291 31.823 0.098 0.000 0.991 317 V HN 0.773 nan 8.190 nan 0.000 0.437 318 Q N 3.728 123.622 119.800 0.156 0.000 2.351 318 Q HA 0.770 5.111 4.340 0.002 0.000 0.273 318 Q C -0.980 175.059 176.000 0.066 0.000 1.077 318 Q CA -1.079 54.800 55.803 0.127 0.000 0.843 318 Q CB 2.881 31.705 28.738 0.143 0.000 1.367 318 Q HN 0.572 nan 8.270 nan 0.000 0.449 319 K N 2.404 122.793 120.400 -0.019 0.000 2.541 319 K HA 0.490 4.812 4.320 0.002 0.000 0.250 319 K C -1.740 174.768 176.600 -0.153 0.000 0.950 319 K CA -0.559 55.593 56.287 -0.225 0.000 0.805 319 K CB 1.405 33.744 32.500 -0.268 0.000 1.166 319 K HN 0.790 nan 8.250 nan 0.000 0.430 320 I N 4.970 125.433 120.570 -0.178 0.000 2.448 320 I HA 0.274 4.446 4.170 0.002 0.000 0.281 320 I C 0.795 176.841 176.117 -0.118 0.000 1.027 320 I CA -0.251 60.995 61.300 -0.089 0.000 1.111 320 I CB 1.362 39.344 38.000 -0.030 0.000 1.236 320 I HN 1.086 nan 8.210 nan 0.000 0.452 321 G N 6.299 115.044 108.800 -0.093 0.000 2.596 321 G HA2 -0.334 3.627 3.960 0.002 0.000 0.304 321 G HA3 -0.334 3.627 3.960 0.002 0.000 0.304 321 G C 0.537 175.354 174.900 -0.138 0.000 1.189 321 G CA 0.395 45.451 45.100 -0.074 0.000 0.986 321 G HN 0.613 nan 8.290 nan 0.000 0.548 322 N N 2.166 120.807 118.700 -0.097 0.000 2.238 322 N HA 0.100 4.841 4.740 0.002 0.000 0.222 322 N C 0.201 175.655 175.510 -0.093 0.000 1.133 322 N CA 0.029 53.028 53.050 -0.085 0.000 0.854 322 N CB 0.113 38.624 38.487 0.039 0.000 1.041 322 N HN 0.568 nan 8.380 nan 0.000 0.510 323 N N 0.735 119.327 118.700 -0.180 0.000 2.456 323 N HA 0.132 4.873 4.740 0.002 0.000 0.288 323 N C -1.384 173.991 175.510 -0.225 0.000 1.059 323 N CA -0.027 52.972 53.050 -0.085 0.000 0.946 323 N CB 0.879 39.337 38.487 -0.048 0.000 1.150 323 N HN -0.113 nan 8.380 nan 0.000 0.479 324 Y N 1.449 121.750 120.300 0.002 0.000 2.462 324 Y HA 0.451 5.002 4.550 0.002 0.000 0.346 324 Y C -0.139 175.749 175.900 -0.020 0.000 0.976 324 Y CA -0.720 57.385 58.100 0.008 0.000 1.044 324 Y CB 1.914 40.381 38.460 0.012 0.000 1.230 324 Y HN 0.263 nan 8.280 nan 0.000 0.455 325 K N 1.564 122.039 120.400 0.124 0.000 2.498 325 K HA 0.893 5.214 4.320 0.002 0.000 0.254 325 K C -1.469 175.114 176.600 -0.028 0.000 0.933 325 K CA -1.061 55.217 56.287 -0.016 0.000 0.806 325 K CB 2.699 35.151 32.500 -0.080 0.000 1.301 325 K HN 0.693 nan 8.250 nan 0.000 0.432 326 A N 2.374 125.112 122.820 -0.136 0.000 2.343 326 A HA 0.709 5.030 4.320 0.002 0.000 0.316 326 A C -1.757 175.709 177.584 -0.197 0.000 1.104 326 A CA -0.501 51.479 52.037 -0.095 0.000 0.768 326 A CB 0.529 19.518 19.000 -0.018 0.000 1.213 326 A HN 0.612 nan 8.150 nan 0.000 0.456 327 Y N 0.848 121.164 120.300 0.027 0.000 2.462 327 Y HA 0.654 5.205 4.550 0.002 0.000 0.346 327 Y C 0.073 176.005 175.900 0.054 0.000 0.976 327 Y CA -0.656 57.474 58.100 0.049 0.000 1.044 327 Y CB 2.439 40.937 38.460 0.064 0.000 1.230 327 Y HN 0.710 nan 8.280 nan 0.000 0.455 328 M N 4.454 124.202 119.600 0.247 0.000 2.259 328 M HA 0.529 5.011 4.480 0.002 0.000 0.304 328 M C -1.574 174.834 176.300 0.179 0.000 1.019 328 M CA -0.668 54.747 55.300 0.191 0.000 0.922 328 M CB 1.559 34.193 32.600 0.056 0.000 1.600 328 M HN 0.821 nan 8.290 nan 0.000 0.433 329 R N 2.989 123.613 120.500 0.206 0.000 2.393 329 R HA 0.503 4.844 4.340 0.002 0.000 0.315 329 R C -1.300 175.119 176.300 0.200 0.000 0.952 329 R CA -0.270 55.929 56.100 0.165 0.000 0.842 329 R CB 1.718 32.104 30.300 0.143 0.000 1.163 329 R HN 0.728 nan 8.270 nan 0.000 0.450 330 T N 2.407 117.055 114.554 0.157 0.000 2.771 330 T HA 0.475 4.827 4.350 0.002 0.000 0.291 330 T C -0.727 174.058 174.700 0.142 0.000 0.954 330 T CA -0.109 62.096 62.100 0.176 0.000 1.045 330 T CB 1.297 70.243 68.868 0.129 0.000 0.917 330 T HN 0.620 nan 8.240 nan 0.000 0.484 331 S N 1.123 116.915 115.700 0.153 0.000 2.688 331 S HA 0.293 4.764 4.470 0.002 0.000 0.266 331 S C 0.412 175.088 174.600 0.126 0.000 1.061 331 S CA -0.810 57.463 58.200 0.122 0.000 0.844 331 S CB 0.517 63.780 63.200 0.105 0.000 1.103 331 S HN 0.650 nan 8.310 nan 0.000 0.471 332 I N 1.034 121.679 120.570 0.125 0.000 3.968 332 I HA 0.061 4.233 4.170 0.002 0.000 0.328 332 I C 1.659 177.898 176.117 0.203 0.000 1.290 332 I CA 0.211 61.592 61.300 0.135 0.000 1.163 332 I CB -0.020 38.070 38.000 0.150 0.000 1.024 332 I HN 0.467 nan 8.210 nan 0.000 0.413 333 S N 1.288 117.100 115.700 0.188 0.000 2.420 333 S HA -0.120 4.351 4.470 0.002 0.000 0.237 333 S C 1.791 176.563 174.600 0.287 0.000 1.023 333 S CA 1.026 59.355 58.200 0.215 0.000 0.991 333 S CB -0.614 62.628 63.200 0.071 0.000 0.792 333 S HN 0.721 nan 8.310 nan 0.000 0.488 334 G N 2.836 111.729 108.800 0.155 0.000 2.632 334 G HA2 -0.422 3.539 3.960 0.002 0.000 0.322 334 G HA3 -0.422 3.539 3.960 0.002 0.000 0.322 334 G C 0.399 175.283 174.900 -0.026 0.000 1.326 334 G CA 0.682 45.806 45.100 0.040 0.000 0.986 334 G HN 0.643 nan 8.290 nan 0.000 0.541 335 N N 0.491 119.072 118.700 -0.198 0.000 2.370 335 N HA 0.067 4.809 4.740 0.002 0.000 0.198 335 N C 1.295 176.804 175.510 -0.002 0.000 1.156 335 N CA 1.311 54.028 53.050 -0.555 0.000 0.839 335 N CB -0.033 37.884 38.487 -0.950 0.000 0.989 335 N HN 0.684 nan 8.380 nan 0.000 0.468 336 W N 2.001 123.338 121.300 0.062 0.000 2.674 336 W HA 0.316 4.977 4.660 0.002 0.000 0.298 336 W C -0.306 176.242 176.519 0.049 0.000 1.115 336 W CA 0.440 57.821 57.345 0.059 0.000 1.532 336 W CB 0.047 29.520 29.460 0.021 0.000 1.142 336 W HN -0.207 nan 8.180 nan 0.000 0.528 337 K N 1.993 122.305 120.400 -0.146 0.000 2.357 337 K HA 0.320 4.641 4.320 0.002 0.000 0.251 337 K C -0.470 176.103 176.600 -0.047 0.000 1.069 337 K CA -0.107 56.004 56.287 -0.294 0.000 0.994 337 K CB 1.353 33.527 32.500 -0.543 0.000 1.411 337 K HN -0.205 nan 8.250 nan 0.000 0.450 338 T N 0.656 115.243 114.554 0.055 0.000 2.922 338 T HA 0.209 4.560 4.350 0.002 0.000 0.281 338 T C 0.905 175.679 174.700 0.122 0.000 1.005 338 T CA -0.692 61.500 62.100 0.154 0.000 0.982 338 T CB 0.788 69.841 68.868 0.308 0.000 1.158 338 T HN 0.652 nan 8.240 nan 0.000 0.566 339 N N -0.652 118.136 118.700 0.147 0.000 2.806 339 N HA -0.205 4.536 4.740 0.002 0.000 0.224 339 N C 0.735 176.293 175.510 0.079 0.000 0.837 339 N CA 2.018 55.142 53.050 0.124 0.000 1.394 339 N CB -1.556 37.018 38.487 0.146 0.000 0.940 339 N HN 0.728 nan 8.380 nan 0.000 0.601 340 T N 0.851 115.435 114.554 0.050 0.000 2.785 340 T HA 0.270 4.621 4.350 0.002 0.000 0.341 340 T C 1.165 175.876 174.700 0.019 0.000 1.093 340 T CA 0.596 62.708 62.100 0.019 0.000 1.103 340 T CB 0.266 69.124 68.868 -0.018 0.000 1.011 340 T HN 0.404 nan 8.240 nan 0.000 0.549 341 G N 1.401 110.205 108.800 0.007 0.000 2.760 341 G HA2 0.222 4.183 3.960 0.002 0.000 0.236 341 G HA3 0.222 4.183 3.960 0.002 0.000 0.236 341 G C -0.203 174.699 174.900 0.003 0.000 1.243 341 G CA -0.423 44.679 45.100 0.002 0.000 0.850 341 G HN 0.746 nan 8.290 nan 0.000 0.595 342 S N 0.487 116.184 115.700 -0.006 0.000 2.252 342 S HA 0.414 4.885 4.470 0.002 0.000 0.180 342 S C 1.083 175.680 174.600 -0.004 0.000 1.534 342 S CA 0.086 58.282 58.200 -0.005 0.000 1.141 342 S CB 1.150 64.333 63.200 -0.029 0.000 1.122 342 S HN 0.958 nan 8.310 nan 0.000 0.475 343 A N 2.125 124.947 122.820 0.003 0.000 2.239 343 A HA 0.325 4.646 4.320 0.002 0.000 0.209 343 A C 0.698 178.289 177.584 0.011 0.000 1.171 343 A CA 0.519 52.558 52.037 0.004 0.000 0.768 343 A CB -0.307 18.697 19.000 0.006 0.000 0.790 343 A HN 0.708 nan 8.150 nan 0.000 0.478 344 M N -0.344 119.266 119.600 0.017 0.000 2.488 344 M HA 0.456 4.937 4.480 0.002 0.000 0.174 344 M C -2.525 173.798 176.300 0.038 0.000 0.963 344 M CA -0.468 54.849 55.300 0.027 0.000 0.900 344 M CB 0.849 33.470 32.600 0.036 0.000 2.927 344 M HN 0.094 nan 8.290 nan 0.000 0.394 345 L N 2.998 124.240 121.223 0.032 0.000 2.434 345 L HA 0.793 5.134 4.340 0.002 0.000 0.260 345 L C -1.575 175.347 176.870 0.086 0.000 0.983 345 L CA 0.220 55.090 54.840 0.050 0.000 0.820 345 L CB 2.337 44.393 42.059 -0.005 0.000 1.361 345 L HN 0.630 nan 8.230 nan 0.000 0.410 346 E N 2.567 122.861 120.200 0.157 0.000 2.321 346 E HA 0.240 4.591 4.350 0.002 0.000 0.278 346 E C -1.677 175.086 176.600 0.272 0.000 0.902 346 E CA -0.615 55.897 56.400 0.188 0.000 0.758 346 E CB 2.380 32.133 29.700 0.089 0.000 1.213 346 E HN 0.714 nan 8.360 nan 0.000 0.426 347 Q N 2.573 122.508 119.800 0.226 0.000 2.454 347 Q HA 0.429 4.770 4.340 0.002 0.000 0.247 347 Q C -0.118 175.857 176.000 -0.042 0.000 1.028 347 Q CA 0.027 55.788 55.803 -0.069 0.000 0.910 347 Q CB 0.629 29.260 28.738 -0.178 0.000 1.276 347 Q HN 0.601 nan 8.270 nan 0.000 0.489 348 I N -1.952 118.564 120.570 -0.090 0.000 3.279 348 I HA 0.771 4.943 4.170 0.002 0.000 0.315 348 I C -1.166 174.935 176.117 -0.027 0.000 1.225 348 I CA -1.555 59.728 61.300 -0.030 0.000 0.947 348 I CB 1.542 39.551 38.000 0.015 0.000 1.293 348 I HN 0.664 nan 8.210 nan 0.000 0.468 349 A N 3.292 126.106 122.820 -0.011 0.000 2.388 349 A HA 0.549 4.870 4.320 0.002 0.000 0.257 349 A C 0.186 177.776 177.584 0.011 0.000 1.095 349 A CA -0.365 51.660 52.037 -0.021 0.000 0.791 349 A CB 0.293 19.267 19.000 -0.044 0.000 1.029 349 A HN 0.647 nan 8.150 nan 0.000 0.489 350 M N 1.778 121.374 119.600 -0.006 0.000 2.226 350 M HA 0.301 4.782 4.480 0.002 0.000 0.324 350 M C 0.691 176.932 176.300 -0.097 0.000 1.112 350 M CA 0.442 55.750 55.300 0.013 0.000 1.176 350 M CB 0.871 33.458 32.600 -0.021 0.000 1.430 350 M HN 0.946 nan 8.290 nan 0.000 0.462 351 S N -0.111 115.479 115.700 -0.183 0.000 2.595 351 S HA 0.435 4.906 4.470 0.002 0.000 0.281 351 S C 0.011 174.447 174.600 -0.274 0.000 1.117 351 S CA -0.868 57.153 58.200 -0.299 0.000 0.873 351 S CB 1.560 64.437 63.200 -0.538 0.000 1.108 351 S HN 0.570 nan 8.310 nan 0.000 0.477 352 D N 0.873 121.133 120.400 -0.233 0.000 2.182 352 D HA -0.084 4.558 4.640 0.002 0.000 0.201 352 D C 1.828 177.997 176.300 -0.218 0.000 0.986 352 D CA 1.211 55.098 54.000 -0.188 0.000 0.847 352 D CB -0.235 40.483 40.800 -0.136 0.000 0.942 352 D HN 0.634 nan 8.370 nan 0.000 0.467 353 R N -0.445 119.864 120.500 -0.319 0.000 2.080 353 R HA -0.184 4.157 4.340 0.002 0.000 0.236 353 R C 2.004 177.885 176.300 -0.698 0.000 1.137 353 R CA 1.216 57.071 56.100 -0.408 0.000 0.943 353 R CB -0.270 29.748 30.300 -0.469 0.000 0.846 353 R HN 0.160 nan 8.270 nan 0.000 0.431 354 Y N 0.842 120.672 120.300 -0.784 0.000 2.224 354 Y HA -0.141 4.410 4.550 0.002 0.000 0.289 354 Y C 2.302 177.997 175.900 -0.341 0.000 1.146 354 Y CA 1.162 58.758 58.100 -0.840 0.000 1.182 354 Y CB -0.615 37.554 38.460 -0.486 0.000 0.983 354 Y HN 0.134 nan 8.280 nan 0.000 0.524 355 K N -0.014 120.331 120.400 -0.092 0.000 2.097 355 K HA -0.171 4.151 4.320 0.002 0.000 0.205 355 K C 2.072 178.693 176.600 0.035 0.000 1.050 355 K CA 0.956 57.194 56.287 -0.081 0.000 0.938 355 K CB -0.367 31.969 32.500 -0.273 0.000 0.718 355 K HN 0.192 nan 8.250 nan 0.000 0.442 356 L N 0.533 121.775 121.223 0.032 0.000 2.046 356 L HA -0.144 4.197 4.340 0.002 0.000 0.208 356 L C 1.678 178.773 176.870 0.376 0.000 1.077 356 L CA 1.654 56.588 54.840 0.157 0.000 0.747 356 L CB -0.743 41.412 42.059 0.161 0.000 0.896 356 L HN 0.294 nan 8.230 nan 0.000 0.432 357 W N -0.745 120.706 121.300 0.252 0.000 2.315 357 W HA -0.184 4.477 4.660 0.002 0.000 0.323 357 W C 2.833 179.531 176.519 0.298 0.000 1.233 357 W CA 1.491 59.048 57.345 0.354 0.000 1.267 357 W CB -1.602 27.993 29.460 0.225 0.000 1.160 357 W HN 0.084 nan 8.180 nan 0.000 0.474 358 V N 0.654 120.857 119.914 0.482 0.000 2.453 358 V HA -0.206 3.915 4.120 0.002 0.000 0.247 358 V C 1.895 178.164 176.094 0.293 0.000 1.048 358 V CA 2.291 64.804 62.300 0.354 0.000 1.049 358 V CB -0.536 31.486 31.823 0.333 0.000 0.672 358 V HN -0.064 nan 8.190 nan 0.000 0.457 359 D N 0.395 120.971 120.400 0.294 0.000 2.144 359 D HA -0.098 4.543 4.640 0.002 0.000 0.199 359 D C 2.174 178.559 176.300 0.142 0.000 0.984 359 D CA 1.588 55.723 54.000 0.225 0.000 0.834 359 D CB -0.184 40.727 40.800 0.185 0.000 0.955 359 D HN 0.534 nan 8.370 nan 0.000 0.465 360 A N 0.210 123.112 122.820 0.137 0.000 1.898 360 A HA -0.154 4.168 4.320 0.002 0.000 0.216 360 A C 2.526 180.103 177.584 -0.012 0.000 1.181 360 A CA 1.095 53.142 52.037 0.017 0.000 0.620 360 A CB -0.814 18.141 19.000 -0.074 0.000 0.819 360 A HN 0.335 nan 8.150 nan 0.000 0.442 361 C N 0.116 119.465 119.300 0.083 0.000 2.435 361 C HA -0.049 4.413 4.460 0.002 0.000 0.279 361 C C 3.242 178.274 174.990 0.070 0.000 1.321 361 C CA 1.256 60.316 59.018 0.070 0.000 1.752 361 C CB -1.155 26.690 27.740 0.176 0.000 1.959 361 C HN 0.783 nan 8.230 nan 0.000 0.500 362 S N 0.974 116.734 115.700 0.099 0.000 2.547 362 S HA -0.107 4.365 4.470 0.002 0.000 0.235 362 S C 1.250 175.884 174.600 0.056 0.000 0.980 362 S CA 1.163 59.416 58.200 0.090 0.000 0.941 362 S CB -0.652 62.605 63.200 0.094 0.000 0.763 362 S HN 0.750 nan 8.310 nan 0.000 0.532 363 E N 1.060 121.270 120.200 0.016 0.000 2.442 363 E HA 0.136 4.488 4.350 0.002 0.000 0.195 363 E C 0.912 177.480 176.600 -0.053 0.000 1.030 363 E CA 0.068 56.462 56.400 -0.011 0.000 0.869 363 E CB -0.109 29.571 29.700 -0.034 0.000 0.857 363 E HN 0.841 nan 8.360 nan 0.000 0.505 364 M N -0.657 118.874 119.600 -0.115 0.000 2.226 364 M HA 0.156 4.638 4.480 0.002 0.000 0.324 364 M C -0.631 175.592 176.300 -0.130 0.000 1.112 364 M CA -0.215 54.898 55.300 -0.312 0.000 1.176 364 M CB 0.120 32.334 32.600 -0.644 0.000 1.430 364 M HN -0.089 nan 8.290 nan 0.000 0.462 365 F N 1.005 121.002 119.950 0.078 0.000 3.067 365 F HA -0.117 4.411 4.527 0.002 0.000 0.279 365 F C 1.271 177.136 175.800 0.109 0.000 0.945 365 F CA 1.456 59.531 58.000 0.125 0.000 0.948 365 F CB -2.639 36.491 39.000 0.217 0.000 0.898 365 F HN 1.119 nan 8.300 nan 0.000 0.746 366 G N -1.652 107.264 108.800 0.193 0.000 2.179 366 G HA2 0.283 4.245 3.960 0.002 0.000 0.260 366 G HA3 0.283 4.245 3.960 0.002 0.000 0.260 366 G C 0.991 175.957 174.900 0.109 0.000 0.977 366 G CA 0.756 45.935 45.100 0.132 0.000 0.641 366 G HN 2.464 nan 8.290 nan 0.000 0.533 367 G N -1.260 107.613 108.800 0.122 0.000 3.226 367 G HA2 0.314 4.276 3.960 0.002 0.000 0.685 367 G HA3 0.314 4.276 3.960 0.002 0.000 0.685 367 G C -0.607 174.362 174.900 0.116 0.000 1.207 367 G CA -0.318 44.840 45.100 0.096 0.000 0.877 367 G HN 1.191 nan 8.290 nan 0.000 0.585 368 L N 2.779 124.063 121.223 0.101 0.000 2.280 368 L HA 0.396 4.737 4.340 0.002 0.000 0.287 368 L C 0.735 177.629 176.870 0.041 0.000 1.023 368 L CA -1.057 53.831 54.840 0.081 0.000 0.819 368 L CB 1.412 43.525 42.059 0.089 0.000 1.212 368 L HN 0.593 nan 8.230 nan 0.000 0.420 369 D N 3.038 123.454 120.400 0.027 0.000 2.149 369 D HA 0.057 4.698 4.640 0.002 0.000 0.201 369 D C 0.562 176.855 176.300 -0.011 0.000 0.972 369 D CA 1.541 55.549 54.000 0.013 0.000 0.835 369 D CB 0.686 41.502 40.800 0.027 0.000 0.966 369 D HN 0.360 nan 8.370 nan 0.000 0.476 370 I N 1.059 121.619 120.570 -0.017 0.000 2.418 370 I HA 0.247 4.418 4.170 0.002 0.000 0.287 370 I C -0.112 175.986 176.117 -0.031 0.000 1.008 370 I CA -0.583 60.702 61.300 -0.025 0.000 1.104 370 I CB 1.997 39.983 38.000 -0.024 0.000 1.264 370 I HN 0.095 nan 8.210 nan 0.000 0.438 371 C N 3.728 123.025 119.300 -0.005 0.000 3.284 371 C HA 1.014 5.475 4.460 0.002 0.000 0.348 371 C C -0.972 174.056 174.990 0.064 0.000 1.448 371 C CA -0.603 58.427 59.018 0.021 0.000 1.223 371 C CB 1.274 29.048 27.740 0.056 0.000 1.588 371 C HN 0.996 nan 8.230 nan 0.000 0.451 372 A N 0.059 122.938 122.820 0.099 0.000 2.604 372 A HA 0.841 5.162 4.320 0.002 0.000 0.295 372 A C -1.553 176.106 177.584 0.124 0.000 1.067 372 A CA -0.411 51.696 52.037 0.117 0.000 0.683 372 A CB 1.231 20.295 19.000 0.107 0.000 1.281 372 A HN 1.858 nan 8.150 nan 0.000 0.407 373 V N 1.390 121.376 119.914 0.119 0.000 2.680 373 V HA 0.545 4.666 4.120 0.002 0.000 0.309 373 V C -0.235 175.854 176.094 -0.008 0.000 1.052 373 V CA -0.635 61.707 62.300 0.069 0.000 0.908 373 V CB 1.866 33.779 31.823 0.150 0.000 1.001 373 V HN 0.868 nan 8.190 nan 0.000 0.431 374 K N 2.438 122.716 120.400 -0.203 0.000 2.259 374 K HA 0.917 5.238 4.320 0.002 0.000 0.252 374 K C -0.658 175.670 176.600 -0.454 0.000 0.936 374 K CA -0.490 55.607 56.287 -0.317 0.000 0.810 374 K CB 2.446 34.608 32.500 -0.565 0.000 1.143 374 K HN 0.882 nan 8.250 nan 0.000 0.427 375 A N 1.086 123.885 122.820 -0.035 0.000 2.609 375 A HA 0.710 5.031 4.320 0.002 0.000 0.291 375 A C -1.307 176.558 177.584 0.469 0.000 1.096 375 A CA -0.780 51.379 52.037 0.203 0.000 0.684 375 A CB 1.330 20.360 19.000 0.050 0.000 1.282 375 A HN 0.407 nan 8.150 nan 0.000 0.412 376 V N -0.980 119.198 119.914 0.441 0.000 2.769 376 V HA 0.723 4.844 4.120 0.002 0.000 0.312 376 V C -0.453 175.735 176.094 0.158 0.000 1.061 376 V CA -0.674 61.781 62.300 0.258 0.000 0.931 376 V CB 1.440 33.336 31.823 0.122 0.000 1.010 376 V HN 1.045 nan 8.190 nan 0.000 0.433 377 H N 1.944 120.892 119.070 -0.204 0.000 2.519 377 H HA 0.697 5.254 4.556 0.002 0.000 0.316 377 H C 0.482 175.687 175.328 -0.206 0.000 1.065 377 H CA 0.641 56.483 56.048 -0.343 0.000 1.264 377 H CB 1.275 30.387 29.762 -1.084 0.000 1.413 377 H HN 1.158 nan 8.280 nan 0.000 0.465 378 G N 3.449 112.073 108.800 -0.293 0.000 2.569 378 G HA2 0.041 4.002 3.960 0.002 0.000 0.249 378 G HA3 0.041 4.002 3.960 0.002 0.000 0.249 378 G C 0.432 175.233 174.900 -0.166 0.000 1.216 378 G CA -0.659 44.374 45.100 -0.112 0.000 0.845 378 G HN 0.800 nan 8.290 nan 0.000 0.568 379 K N -0.121 120.241 120.400 -0.064 0.000 2.209 379 K HA -0.108 4.214 4.320 0.002 0.000 0.204 379 K C 1.698 178.292 176.600 -0.011 0.000 1.048 379 K CA 1.513 57.797 56.287 -0.005 0.000 0.940 379 K CB 0.066 32.567 32.500 0.001 0.000 0.729 379 K HN 0.714 nan 8.250 nan 0.000 0.451 380 D N -0.600 119.779 120.400 -0.034 0.000 2.390 380 D HA -0.014 4.627 4.640 0.002 0.000 0.235 380 D C 0.923 177.190 176.300 -0.055 0.000 1.040 380 D CA 0.707 54.696 54.000 -0.019 0.000 0.923 380 D CB -0.184 40.623 40.800 0.013 0.000 0.886 380 D HN 0.214 nan 8.370 nan 0.000 0.532 381 G N -0.354 108.371 108.800 -0.126 0.000 2.168 381 G HA2 -0.336 3.625 3.960 0.002 0.000 0.257 381 G HA3 -0.336 3.625 3.960 0.002 0.000 0.257 381 G C 0.126 174.836 174.900 -0.318 0.000 0.997 381 G CA 0.335 45.369 45.100 -0.110 0.000 0.708 381 G HN 0.468 nan 8.290 nan 0.000 0.520 382 K N 0.261 120.366 120.400 -0.491 0.000 2.208 382 K HA 0.452 4.773 4.320 0.002 0.000 0.247 382 K C -0.856 175.353 176.600 -0.651 0.000 0.953 382 K CA -0.930 55.084 56.287 -0.455 0.000 0.837 382 K CB 1.326 33.575 32.500 -0.418 0.000 1.131 382 K HN 0.084 nan 8.250 nan 0.000 0.431 383 D N 1.188 121.342 120.400 -0.410 0.000 2.193 383 D HA 0.255 4.896 4.640 0.002 0.000 0.249 383 D C -0.865 175.065 176.300 -0.617 0.000 1.034 383 D CA 0.037 53.905 54.000 -0.222 0.000 0.902 383 D CB 0.927 41.860 40.800 0.221 0.000 1.182 383 D HN 0.304 nan 8.370 nan 0.000 0.436 384 Y N 0.791 121.051 120.300 -0.067 0.000 2.349 384 Y HA 0.357 4.908 4.550 0.002 0.000 0.324 384 Y C 0.245 176.097 175.900 -0.080 0.000 1.005 384 Y CA -0.687 57.354 58.100 -0.097 0.000 1.240 384 Y CB 1.040 39.472 38.460 -0.046 0.000 1.117 384 Y HN 0.136 nan 8.280 nan 0.000 0.463 385 I N 4.964 125.390 120.570 -0.240 0.000 2.396 385 I HA 0.038 4.210 4.170 0.002 0.000 0.289 385 I C 0.346 176.441 176.117 -0.037 0.000 1.056 385 I CA 0.209 61.284 61.300 -0.376 0.000 1.365 385 I CB 0.458 37.918 38.000 -0.900 0.000 1.407 385 I HN 0.708 nan 8.210 nan 0.000 0.509 386 F N 3.351 123.289 119.950 -0.019 0.000 2.817 386 F HA 0.516 5.044 4.527 0.002 0.000 0.333 386 F C 0.272 176.217 175.800 0.242 0.000 1.085 386 F CA -0.429 57.666 58.000 0.158 0.000 1.170 386 F CB 0.236 39.317 39.000 0.135 0.000 1.066 386 F HN 0.342 nan 8.300 nan 0.000 0.564 387 E N 0.798 120.792 120.200 -0.344 0.000 2.375 387 E HA 0.594 4.945 4.350 0.002 0.000 0.280 387 E C -1.987 174.582 176.600 -0.051 0.000 0.972 387 E CA -0.814 55.529 56.400 -0.095 0.000 0.782 387 E CB 3.180 32.791 29.700 -0.148 0.000 1.229 387 E HN -0.035 nan 8.360 nan 0.000 0.439 388 V N 4.140 124.131 119.914 0.128 0.000 2.656 388 V HA 0.506 4.627 4.120 0.002 0.000 0.307 388 V C -0.218 176.104 176.094 0.379 0.000 1.051 388 V CA -0.546 61.881 62.300 0.213 0.000 0.893 388 V CB 1.771 33.749 31.823 0.257 0.000 0.999 388 V HN 0.717 nan 8.190 nan 0.000 0.426 389 M N 4.176 123.951 119.600 0.291 0.000 2.578 389 M HA 0.519 5.000 4.480 0.002 0.000 0.321 389 M C -0.478 175.851 176.300 0.048 0.000 1.182 389 M CA -0.669 54.781 55.300 0.250 0.000 0.965 389 M CB 2.035 34.732 32.600 0.163 0.000 1.694 389 M HN 0.873 nan 8.290 nan 0.000 0.461 390 D N 0.443 120.707 120.400 -0.227 0.000 2.535 390 D HA 0.144 4.785 4.640 0.002 0.000 0.240 390 D C 1.066 177.225 176.300 -0.235 0.000 1.200 390 D CA -0.434 53.283 54.000 -0.472 0.000 1.088 390 D CB -0.277 39.771 40.800 -1.253 0.000 1.197 390 D HN 0.829 nan 8.370 nan 0.000 0.620 391 C N -0.258 118.907 119.300 -0.224 0.000 2.485 391 C HA 0.129 4.590 4.460 0.002 0.000 0.283 391 C C 2.042 176.952 174.990 -0.134 0.000 1.478 391 C CA 0.486 59.425 59.018 -0.131 0.000 1.741 391 C CB -2.040 25.636 27.740 -0.107 0.000 1.675 391 C HN 0.487 nan 8.230 nan 0.000 0.573 392 S N 0.950 116.528 115.700 -0.202 0.000 2.605 392 S HA 0.227 4.698 4.470 0.002 0.000 0.217 392 S C 0.650 175.122 174.600 -0.212 0.000 0.958 392 S CA -0.333 57.694 58.200 -0.288 0.000 0.919 392 S CB -0.737 62.081 63.200 -0.636 0.000 0.780 392 S HN 0.844 nan 8.310 nan 0.000 0.507 393 M N 2.077 121.625 119.600 -0.086 0.000 2.260 393 M HA 0.308 4.789 4.480 0.002 0.000 0.348 393 M C -2.481 173.847 176.300 0.046 0.000 1.342 393 M CA -1.203 54.106 55.300 0.016 0.000 1.040 393 M CB -0.326 32.298 32.600 0.041 0.000 1.810 393 M HN -0.095 nan 8.290 nan 0.000 0.453 394 P HA 0.204 nan 4.420 nan 0.000 0.272 394 P C -1.020 176.321 177.300 0.068 0.000 1.223 394 P CA -0.236 62.916 63.100 0.087 0.000 0.784 394 P CB 0.777 32.538 31.700 0.101 0.000 0.923 395 L N 3.475 124.741 121.223 0.071 0.000 2.331 395 L HA 0.414 4.755 4.340 0.002 0.000 0.278 395 L C 0.971 177.841 176.870 -0.000 0.000 1.106 395 L CA -0.499 54.374 54.840 0.054 0.000 0.824 395 L CB 0.197 42.297 42.059 0.068 0.000 1.142 395 L HN 0.405 nan 8.230 nan 0.000 0.443 396 I N -0.607 119.923 120.570 -0.067 0.000 3.445 396 I HA 0.976 5.148 4.170 0.002 0.000 0.303 396 I C 0.520 176.441 176.117 -0.327 0.000 1.129 396 I CA -0.644 60.536 61.300 -0.200 0.000 0.989 396 I CB 1.809 39.634 38.000 -0.291 0.000 1.314 396 I HN 0.667 nan 8.210 nan 0.000 0.488 397 G N 1.694 110.247 108.800 -0.412 0.000 2.698 397 G HA2 -0.223 3.738 3.960 0.002 0.000 0.233 397 G HA3 -0.223 3.738 3.960 0.002 0.000 0.233 397 G C 0.025 174.863 174.900 -0.104 0.000 1.352 397 G CA 0.535 45.452 45.100 -0.305 0.000 0.879 397 G HN 0.896 nan 8.290 nan 0.000 0.567 398 E N -0.275 119.861 120.200 -0.106 0.000 2.371 398 E HA 0.023 4.375 4.350 0.002 0.000 0.194 398 E C 1.025 177.532 176.600 -0.155 0.000 1.012 398 E CA 0.477 56.774 56.400 -0.173 0.000 0.860 398 E CB 0.056 29.601 29.700 -0.259 0.000 0.811 398 E HN 0.531 nan 8.360 nan 0.000 0.502 399 H N 1.004 120.144 119.070 0.117 0.000 2.770 399 H HA 0.137 4.694 4.556 0.002 0.000 0.315 399 H C 0.952 176.321 175.328 0.069 0.000 1.127 399 H CA 0.181 56.286 56.048 0.095 0.000 1.155 399 H CB 0.034 29.875 29.762 0.132 0.000 1.397 399 H HN 0.285 nan 8.280 nan 0.000 0.538 400 Q N -0.120 119.743 119.800 0.105 0.000 2.119 400 Q HA -0.065 4.276 4.340 0.002 0.000 0.201 400 Q C 2.093 178.105 176.000 0.021 0.000 0.972 400 Q CA 0.920 56.757 55.803 0.056 0.000 0.847 400 Q CB 0.388 29.133 28.738 0.011 0.000 0.903 400 Q HN 0.236 nan 8.270 nan 0.000 0.433 401 V N 1.206 121.125 119.914 0.009 0.000 2.427 401 V HA -0.233 3.888 4.120 0.002 0.000 0.248 401 V C 2.183 178.271 176.094 -0.010 0.000 1.051 401 V CA 1.799 64.079 62.300 -0.033 0.000 1.048 401 V CB -0.430 31.373 31.823 -0.033 0.000 0.666 401 V HN 0.408 nan 8.190 nan 0.000 0.456 402 E N 0.050 120.276 120.200 0.045 0.000 2.077 402 E HA -0.274 4.077 4.350 0.002 0.000 0.193 402 E C 1.787 178.404 176.600 0.027 0.000 0.989 402 E CA 1.584 58.003 56.400 0.032 0.000 0.800 402 E CB -0.046 29.680 29.700 0.045 0.000 0.746 402 E HN 0.571 nan 8.360 nan 0.000 0.452 403 D N 0.186 120.622 120.400 0.061 0.000 2.117 403 D HA -0.119 4.522 4.640 0.002 0.000 0.197 403 D C 2.041 178.384 176.300 0.072 0.000 0.987 403 D CA 0.791 54.834 54.000 0.072 0.000 0.829 403 D CB -0.160 40.704 40.800 0.106 0.000 0.961 403 D HN 0.155 nan 8.370 nan 0.000 0.460 404 R N 0.074 120.593 120.500 0.032 0.000 2.115 404 R HA -0.119 4.222 4.340 0.002 0.000 0.230 404 R C 2.154 178.472 176.300 0.030 0.000 1.111 404 R CA 0.848 56.962 56.100 0.024 0.000 0.976 404 R CB -0.099 30.043 30.300 -0.262 0.000 0.870 404 R HN 0.118 nan 8.270 nan 0.000 0.445 405 Q N 1.033 120.815 119.800 -0.030 0.000 2.119 405 Q HA -0.056 4.286 4.340 0.002 0.000 0.201 405 Q C 1.904 177.888 176.000 -0.027 0.000 0.972 405 Q CA 1.301 57.072 55.803 -0.053 0.000 0.847 405 Q CB -0.093 28.610 28.738 -0.058 0.000 0.903 405 Q HN 0.309 nan 8.270 nan 0.000 0.433 406 L N -0.549 120.676 121.223 0.003 0.000 2.093 406 L HA -0.117 4.224 4.340 0.002 0.000 0.208 406 L C 2.244 179.129 176.870 0.025 0.000 1.085 406 L CA 0.899 55.742 54.840 0.005 0.000 0.755 406 L CB -0.389 41.675 42.059 0.008 0.000 0.904 406 L HN 0.260 nan 8.230 nan 0.000 0.435 407 I N -0.626 119.992 120.570 0.080 0.000 2.202 407 I HA -0.263 3.908 4.170 0.002 0.000 0.242 407 I C 2.525 178.692 176.117 0.085 0.000 1.091 407 I CA 1.420 62.785 61.300 0.108 0.000 1.368 407 I CB -0.476 37.660 38.000 0.227 0.000 1.058 407 I HN 0.239 nan 8.210 nan 0.000 0.410 408 T N 0.335 114.928 114.554 0.065 0.000 2.684 408 T HA -0.200 4.152 4.350 0.002 0.000 0.267 408 T C 1.488 176.104 174.700 -0.138 0.000 1.036 408 T CA 1.723 63.712 62.100 -0.185 0.000 1.148 408 T CB -0.330 68.271 68.868 -0.446 0.000 0.863 408 T HN 0.326 nan 8.240 nan 0.000 0.436 409 D N 0.856 121.204 120.400 -0.087 0.000 2.144 409 D HA -0.044 4.598 4.640 0.002 0.000 0.199 409 D C 2.048 178.335 176.300 -0.022 0.000 0.984 409 D CA 0.542 54.509 54.000 -0.054 0.000 0.834 409 D CB -0.481 40.294 40.800 -0.041 0.000 0.955 409 D HN 0.211 nan 8.370 nan 0.000 0.465 410 L N 0.704 121.924 121.223 -0.005 0.000 2.046 410 L HA -0.139 4.202 4.340 0.002 0.000 0.208 410 L C 2.200 179.072 176.870 0.003 0.000 1.077 410 L CA 1.308 56.152 54.840 0.007 0.000 0.747 410 L CB -0.401 41.670 42.059 0.019 0.000 0.896 410 L HN -0.139 nan 8.230 nan 0.000 0.432 411 V N -0.313 119.613 119.914 0.020 0.000 2.358 411 V HA -0.282 3.839 4.120 0.002 0.000 0.246 411 V C 2.480 178.473 176.094 -0.169 0.000 1.047 411 V CA 2.094 64.365 62.300 -0.049 0.000 1.035 411 V CB -0.432 31.467 31.823 0.127 0.000 0.658 411 V HN 0.424 nan 8.190 nan 0.000 0.452 412 I N -0.191 120.368 120.570 -0.018 0.000 2.252 412 I HA -0.226 3.945 4.170 0.002 0.000 0.245 412 I C 2.722 178.784 176.117 -0.091 0.000 1.102 412 I CA 1.698 62.973 61.300 -0.042 0.000 1.385 412 I CB -0.391 37.620 38.000 0.017 0.000 1.064 412 I HN 0.321 nan 8.210 nan 0.000 0.414 413 S N 0.694 116.358 115.700 -0.060 0.000 2.359 413 S HA -0.210 4.262 4.470 0.002 0.000 0.224 413 S C 2.192 176.762 174.600 -0.050 0.000 1.035 413 S CA 1.439 59.615 58.200 -0.039 0.000 1.018 413 S CB -0.069 63.121 63.200 -0.015 0.000 0.876 413 S HN 0.213 nan 8.310 nan 0.000 0.448 414 K N 0.685 121.044 120.400 -0.070 0.000 2.097 414 K HA 0.058 4.379 4.320 0.002 0.000 0.205 414 K C 2.171 178.704 176.600 -0.111 0.000 1.050 414 K CA 1.269 57.543 56.287 -0.021 0.000 0.938 414 K CB -0.573 31.998 32.500 0.118 0.000 0.718 414 K HN 0.508 nan 8.250 nan 0.000 0.442 415 M N 0.791 120.147 119.600 -0.408 0.000 2.175 415 M HA -0.134 4.347 4.480 0.002 0.000 0.264 415 M C 1.599 177.818 176.300 -0.135 0.000 1.063 415 M CA 1.169 56.243 55.300 -0.376 0.000 1.119 415 M CB -0.265 32.031 32.600 -0.507 0.000 1.377 415 M HN 0.056 nan 8.290 nan 0.000 0.415 416 N N 0.171 118.808 118.700 -0.105 0.000 2.244 416 N HA -0.180 4.561 4.740 0.002 0.000 0.183 416 N C 1.635 177.132 175.510 -0.021 0.000 1.016 416 N CA 1.096 54.115 53.050 -0.052 0.000 0.866 416 N CB -0.243 38.224 38.487 -0.033 0.000 0.980 416 N HN 0.530 nan 8.380 nan 0.000 0.430 417 Q N 0.316 120.113 119.800 -0.006 0.000 2.096 417 Q HA 0.040 4.381 4.340 0.002 0.000 0.197 417 Q C 1.575 177.598 176.000 0.037 0.000 0.964 417 Q CA 0.775 56.591 55.803 0.021 0.000 0.838 417 Q CB 0.228 28.987 28.738 0.035 0.000 0.906 417 Q HN 0.316 nan 8.270 nan 0.000 0.444 418 L N 0.309 121.571 121.223 0.066 0.000 2.590 418 L HA 0.252 4.593 4.340 0.002 0.000 0.227 418 L C 0.602 177.510 176.870 0.064 0.000 1.099 418 L CA -0.191 54.700 54.840 0.085 0.000 0.872 418 L CB 0.334 42.486 42.059 0.157 0.000 1.088 418 L HN 0.107 nan 8.230 nan 0.000 0.479 419 L N -0.745 120.498 121.223 0.034 0.000 2.400 419 L HA 0.486 4.828 4.340 0.002 0.000 0.264 419 L C 0.389 177.232 176.870 -0.046 0.000 1.061 419 L CA -0.352 54.484 54.840 -0.006 0.000 0.799 419 L CB 1.651 43.681 42.059 -0.047 0.000 1.240 419 L HN 0.089 nan 8.230 nan 0.000 0.461 420 S N 0.000 115.656 115.700 -0.073 0.000 2.498 420 S HA 0.000 4.471 4.470 0.002 0.000 0.327 420 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 420 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517