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 3bez_1_A DATA FIRST_RESID 56 DATA SEQUENCE RGALLLDISG VIVDKPXXXX XXXXXXXXXX XXXXXXXQEN SLFDIVNTIR DATA SEQUENCE QAKDDRNITG IVXDLKNFAG GDQPSXQYIG KALKEFRDSG KPVYAVGENY DATA SEQUENCE SQGQYYLASF ANKIWLSPQG VVDLHGFATN GLYYKSLLDK LKVSTHVFRV DATA SEQUENCE GTYKSAVEPF IRDDXSPAAR EADSRWIGEL WQNYLNTVAA NRQIPAEQVF DATA SEQUENCE PGAQGLLEGL TKTGGDTAKY ALENKLVDAL ASSAEIEKAL TKEFGWSKTD DATA SEQUENCE KNYRAISYYD YALKTPADTG DSIGVVFANG AIXDGEETQG NVGGDTTAAQ DATA SEQUENCE IRDARLDPKV KAIVLRVNSP GGSVTASEVI RAELAAARAA GKPVVVSXGG DATA SEQUENCE XAASGGYWIS TPANYIVANP STLTGSIGIF GVITTVENSL DSIGVHTDGV DATA SEQUENCE STSPLADVSI TRALPPEAQL XXQLSIENGY KRFITLVADA RHSTPEQIDK DATA SEQUENCE IAQGHVWTGQ DAKANGLVDS LGDFDDAVAK AAELAKVKQW HLEY 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.363 176.300 0.105 0.000 0.893 56 R CA 0.000 56.159 56.100 0.099 0.000 0.921 56 R CB 0.000 30.363 30.300 0.104 0.000 0.687 57 G N -1.171 107.715 108.800 0.144 0.000 2.440 57 G HA2 0.518 4.478 3.960 -0.000 0.000 0.684 57 G HA3 0.518 4.478 3.960 -0.000 0.000 0.684 57 G C -0.228 174.728 174.900 0.093 0.000 1.309 57 G CA 0.120 45.294 45.100 0.123 0.000 0.931 57 G HN 1.865 nan 8.290 nan 0.000 0.612 58 A N -0.540 122.238 122.820 -0.070 0.000 2.282 58 A HA 0.836 5.156 4.320 -0.000 0.000 0.319 58 A C -0.048 177.430 177.584 -0.177 0.000 1.121 58 A CA -0.351 51.529 52.037 -0.261 0.000 0.836 58 A CB 1.489 19.954 19.000 -0.892 0.000 1.146 58 A HN 2.069 nan 8.150 nan 0.000 0.494 59 L N 1.805 122.912 121.223 -0.192 0.000 2.265 59 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 59 L C -0.498 176.259 176.870 -0.189 0.000 1.058 59 L CA -0.094 54.603 54.840 -0.238 0.000 0.809 59 L CB 0.730 42.579 42.059 -0.349 0.000 1.179 59 L HN 0.632 nan 8.230 nan 0.000 0.429 60 L N 7.101 128.251 121.223 -0.121 0.000 2.270 60 L HA 0.291 4.631 4.340 -0.000 0.000 0.286 60 L C -0.451 176.391 176.870 -0.048 0.000 1.059 60 L CA -0.395 54.411 54.840 -0.056 0.000 0.839 60 L CB 0.460 42.507 42.059 -0.020 0.000 1.221 60 L HN 0.674 nan 8.230 nan 0.000 0.431 61 L N 4.873 126.038 121.223 -0.097 0.000 2.480 61 L HA 0.089 4.429 4.340 -0.000 0.000 0.243 61 L C 0.251 177.081 176.870 -0.068 0.000 1.315 61 L CA -0.431 54.318 54.840 -0.153 0.000 1.231 61 L CB -0.283 41.617 42.059 -0.266 0.000 1.444 61 L HN 0.589 nan 8.230 nan 0.000 0.409 62 D N 1.208 121.633 120.400 0.041 0.000 2.688 62 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 62 D C 0.419 176.854 176.300 0.226 0.000 1.116 62 D CA -0.488 53.592 54.000 0.132 0.000 1.023 62 D CB 0.219 41.118 40.800 0.164 0.000 1.100 62 D HN 0.017 nan 8.370 nan 0.000 0.487 63 I N 0.802 121.416 120.570 0.072 0.000 2.618 63 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 63 I C 0.680 176.974 176.117 0.294 0.000 1.146 63 I CA -0.100 61.264 61.300 0.107 0.000 1.425 63 I CB 0.342 38.223 38.000 -0.197 0.000 1.383 63 I HN 0.166 nan 8.210 nan 0.000 0.562 64 S N 3.890 119.821 115.700 0.385 0.000 2.707 64 S HA 0.766 5.236 4.470 -0.000 0.000 0.303 64 S C 0.081 174.840 174.600 0.264 0.000 1.132 64 S CA 0.355 58.730 58.200 0.292 0.000 1.046 64 S CB 0.907 64.215 63.200 0.181 0.000 1.004 64 S HN 1.205 nan 8.310 nan 0.000 0.483 65 G N 2.730 111.665 108.800 0.224 0.000 2.408 65 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.204 65 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.204 65 G C -0.544 174.453 174.900 0.162 0.000 1.186 65 G CA -0.196 44.993 45.100 0.148 0.000 1.139 65 G HN 1.731 nan 8.290 nan 0.000 0.563 66 V N -1.484 118.511 119.914 0.135 0.000 3.177 66 V HA 0.875 4.995 4.120 -0.000 0.000 0.319 66 V C 0.237 176.439 176.094 0.180 0.000 1.125 66 V CA -1.396 60.978 62.300 0.123 0.000 1.029 66 V CB 1.802 33.648 31.823 0.038 0.000 1.119 66 V HN 0.935 nan 8.190 nan 0.000 0.452 67 I N 3.011 123.685 120.570 0.173 0.000 2.330 67 I HA 0.632 4.802 4.170 -0.000 0.000 0.289 67 I C -0.028 176.112 176.117 0.039 0.000 1.001 67 I CA -0.301 61.063 61.300 0.105 0.000 1.193 67 I CB 1.077 39.154 38.000 0.128 0.000 1.345 67 I HN 0.773 nan 8.210 nan 0.000 0.461 68 V N 2.601 122.516 119.914 0.001 0.000 3.102 68 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 68 V C 0.576 176.632 176.094 -0.062 0.000 1.135 68 V CA -0.732 61.557 62.300 -0.019 0.000 1.022 68 V CB 2.171 33.987 31.823 -0.011 0.000 1.056 68 V HN 0.501 nan 8.190 nan 0.000 0.436 69 D N 0.611 120.985 120.400 -0.043 0.000 2.218 69 D HA 0.011 4.651 4.640 -0.000 0.000 0.204 69 D C 0.714 176.900 176.300 -0.190 0.000 0.976 69 D CA 1.822 55.821 54.000 -0.003 0.000 0.853 69 D CB 0.156 41.047 40.800 0.151 0.000 0.939 69 D HN 0.721 nan 8.370 nan 0.000 0.481 70 K N 0.083 120.329 120.400 -0.256 0.000 2.560 70 K HA 0.185 4.505 4.320 -0.000 0.000 0.276 70 K C -3.126 173.373 176.600 -0.170 0.000 1.025 70 K CA -0.972 55.084 56.287 -0.385 0.000 0.974 70 K CB 1.493 33.510 32.500 -0.805 0.000 1.347 70 K HN -0.271 nan 8.250 nan 0.000 0.447 94 E N 1.528 121.781 120.200 0.089 0.000 2.191 94 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 94 E C -1.110 175.563 176.600 0.122 0.000 0.972 94 E CA -0.656 55.796 56.400 0.086 0.000 0.804 94 E CB 1.263 30.992 29.700 0.049 0.000 1.110 94 E HN 0.244 nan 8.360 nan 0.000 0.394 95 N N 1.373 120.144 118.700 0.117 0.000 2.295 95 N HA 0.076 4.816 4.740 -0.000 0.000 0.293 95 N C -1.049 174.497 175.510 0.060 0.000 1.040 95 N CA -0.487 52.643 53.050 0.134 0.000 0.840 95 N CB 2.106 40.687 38.487 0.156 0.000 1.468 95 N HN 0.254 nan 8.380 nan 0.000 0.478 96 S N 1.900 117.641 115.700 0.069 0.000 2.481 96 S HA -0.002 4.468 4.470 -0.000 0.000 0.282 96 S C 1.477 176.047 174.600 -0.050 0.000 1.243 96 S CA -0.626 57.589 58.200 0.025 0.000 1.078 96 S CB 0.051 63.299 63.200 0.081 0.000 0.916 96 S HN 0.515 nan 8.310 nan 0.000 0.495 97 L N 6.907 128.018 121.223 -0.187 0.000 2.021 97 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 97 L C 1.477 178.107 176.870 -0.401 0.000 1.074 97 L CA 2.203 56.813 54.840 -0.384 0.000 0.760 97 L CB -1.197 40.451 42.059 -0.685 0.000 0.889 97 L HN 0.803 nan 8.230 nan 0.000 0.433 98 F N -0.260 119.684 119.950 -0.010 0.000 2.206 98 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 98 F C 2.376 178.189 175.800 0.022 0.000 1.090 98 F CA 1.176 59.178 58.000 0.002 0.000 1.323 98 F CB -0.880 38.081 39.000 -0.064 0.000 1.028 98 F HN 0.134 nan 8.300 nan 0.000 0.492 99 D N 0.505 121.006 120.400 0.169 0.000 2.178 99 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 99 D C 2.390 178.787 176.300 0.162 0.000 0.980 99 D CA 1.147 55.255 54.000 0.179 0.000 0.842 99 D CB -0.177 40.748 40.800 0.207 0.000 0.948 99 D HN 0.277 nan 8.370 nan 0.000 0.472 100 I N 0.248 120.810 120.570 -0.013 0.000 2.193 100 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 100 I C 2.500 178.504 176.117 -0.188 0.000 1.084 100 I CA 0.466 61.622 61.300 -0.240 0.000 1.365 100 I CB -0.241 37.503 38.000 -0.426 0.000 1.064 100 I HN -0.148 nan 8.210 nan 0.000 0.410 101 V N 1.647 121.441 119.914 -0.200 0.000 2.252 101 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 101 V C 2.066 178.111 176.094 -0.082 0.000 1.056 101 V CA 2.236 64.388 62.300 -0.245 0.000 1.022 101 V CB -0.876 30.704 31.823 -0.405 0.000 0.641 101 V HN 0.471 nan 8.190 nan 0.000 0.445 102 N N -0.411 118.312 118.700 0.038 0.000 2.381 102 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 102 N C 1.765 177.352 175.510 0.129 0.000 1.025 102 N CA 1.486 54.602 53.050 0.111 0.000 0.888 102 N CB -0.447 38.141 38.487 0.168 0.000 0.965 102 N HN 0.475 nan 8.380 nan 0.000 0.438 103 T N 1.020 115.653 114.554 0.132 0.000 2.896 103 T HA 0.164 4.514 4.350 -0.000 0.000 0.263 103 T C 2.056 176.831 174.700 0.125 0.000 1.050 103 T CA 0.270 62.500 62.100 0.217 0.000 1.140 103 T CB 0.063 69.128 68.868 0.328 0.000 0.877 103 T HN 0.123 nan 8.240 nan 0.000 0.457 104 I N 0.893 121.461 120.570 -0.004 0.000 2.142 104 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 104 I C 2.773 178.955 176.117 0.108 0.000 1.078 104 I CA 1.354 62.618 61.300 -0.061 0.000 1.343 104 I CB -0.275 37.620 38.000 -0.174 0.000 1.046 104 I HN 0.102 nan 8.210 nan 0.000 0.405 105 R N 0.219 120.771 120.500 0.087 0.000 2.105 105 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 105 R C 2.294 178.682 176.300 0.147 0.000 1.135 105 R CA 1.810 57.980 56.100 0.117 0.000 0.967 105 R CB -0.465 29.889 30.300 0.090 0.000 0.861 105 R HN 0.516 nan 8.270 nan 0.000 0.442 106 Q N 0.493 120.395 119.800 0.171 0.000 2.079 106 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 106 Q C 2.008 178.147 176.000 0.232 0.000 0.974 106 Q CA 1.584 57.504 55.803 0.196 0.000 0.840 106 Q CB -0.081 28.794 28.738 0.228 0.000 0.898 106 Q HN 0.357 nan 8.270 nan 0.000 0.430 107 A N 1.250 124.225 122.820 0.257 0.000 1.972 107 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 107 A C 2.020 179.783 177.584 0.299 0.000 1.169 107 A CA 1.511 53.694 52.037 0.242 0.000 0.635 107 A CB -0.560 18.476 19.000 0.059 0.000 0.810 107 A HN 0.453 nan 8.150 nan 0.000 0.446 108 K N -0.152 120.423 120.400 0.292 0.000 2.044 108 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 108 K C 0.256 176.815 176.600 -0.069 0.000 1.049 108 K CA 1.881 58.149 56.287 -0.031 0.000 0.927 108 K CB -0.146 32.364 32.500 0.017 0.000 0.713 108 K HN 0.414 nan 8.250 nan 0.000 0.443 109 D N 0.669 121.088 120.400 0.030 0.000 2.388 109 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 109 D C -0.553 175.778 176.300 0.051 0.000 1.133 109 D CA 0.171 54.185 54.000 0.022 0.000 0.831 109 D CB 0.256 41.077 40.800 0.035 0.000 0.962 109 D HN 0.174 nan 8.370 nan 0.000 0.502 110 D N 1.329 121.779 120.400 0.083 0.000 2.359 110 D HA 0.038 4.678 4.640 -0.000 0.000 0.230 110 D C 1.619 177.966 176.300 0.077 0.000 1.118 110 D CA -0.424 53.641 54.000 0.109 0.000 0.844 110 D CB 1.058 41.977 40.800 0.198 0.000 1.059 110 D HN 0.040 nan 8.370 nan 0.000 0.493 111 R N 3.525 124.061 120.500 0.060 0.000 2.159 111 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 111 R C 0.528 176.871 176.300 0.070 0.000 1.131 111 R CA 0.989 57.118 56.100 0.049 0.000 0.982 111 R CB -0.133 30.190 30.300 0.039 0.000 0.868 111 R HN 0.195 nan 8.270 nan 0.000 0.453 112 N N 0.556 119.311 118.700 0.091 0.000 2.244 112 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 112 N C 0.153 175.734 175.510 0.118 0.000 1.016 112 N CA 0.776 53.889 53.050 0.105 0.000 0.866 112 N CB 0.024 38.583 38.487 0.119 0.000 0.980 112 N HN 0.167 nan 8.380 nan 0.000 0.430 113 I N 0.989 121.634 120.570 0.125 0.000 2.342 113 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 113 I C 1.196 177.417 176.117 0.173 0.000 1.010 113 I CA 0.215 61.596 61.300 0.135 0.000 1.308 113 I CB 1.053 39.123 38.000 0.116 0.000 1.400 113 I HN 0.048 nan 8.210 nan 0.000 0.488 114 T N 1.500 116.196 114.554 0.237 0.000 3.084 114 T HA 0.543 4.893 4.350 -0.000 0.000 0.270 114 T C 0.428 175.360 174.700 0.387 0.000 1.008 114 T CA -0.075 62.180 62.100 0.258 0.000 0.900 114 T CB 0.208 69.230 68.868 0.257 0.000 1.084 114 T HN 0.848 nan 8.240 nan 0.000 0.538 115 G N 0.526 109.632 108.800 0.511 0.000 2.358 115 G HA2 0.451 4.411 3.960 -0.000 0.000 0.301 115 G HA3 0.451 4.411 3.960 -0.000 0.000 0.301 115 G C -1.935 173.140 174.900 0.292 0.000 1.539 115 G CA -1.066 44.383 45.100 0.583 0.000 0.893 115 G HN 0.324 nan 8.290 nan 0.000 0.636 116 I N 0.584 121.172 120.570 0.030 0.000 2.412 116 I HA 0.587 4.757 4.170 -0.000 0.000 0.296 116 I C 0.312 176.408 176.117 -0.035 0.000 0.987 116 I CA -0.905 60.256 61.300 -0.231 0.000 1.180 116 I CB 1.892 39.547 38.000 -0.575 0.000 1.340 116 I HN 0.333 nan 8.210 nan 0.000 0.455 120 L N 4.210 125.528 121.223 0.158 0.000 2.978 120 L HA 0.219 4.559 4.340 -0.000 0.000 0.239 120 L C 2.317 179.327 176.870 0.233 0.000 1.293 120 L CA -0.408 54.568 54.840 0.227 0.000 1.085 120 L CB 0.029 42.283 42.059 0.326 0.000 1.432 120 L HN 0.309 nan 8.230 nan 0.000 0.512 121 K N -0.415 120.069 120.400 0.140 0.000 2.057 121 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 121 K C 0.691 177.363 176.600 0.119 0.000 1.050 121 K CA 1.597 57.941 56.287 0.096 0.000 0.935 121 K CB -0.137 32.392 32.500 0.049 0.000 0.715 121 K HN 0.365 nan 8.250 nan 0.000 0.439 122 N N 0.055 118.844 118.700 0.148 0.000 2.276 122 N HA 0.085 4.825 4.740 -0.000 0.000 0.212 122 N C -0.993 174.632 175.510 0.191 0.000 1.127 122 N CA -0.433 52.697 53.050 0.133 0.000 0.834 122 N CB 0.164 38.718 38.487 0.111 0.000 1.014 122 N HN 0.148 nan 8.380 nan 0.000 0.491 123 F N 0.747 120.745 119.950 0.080 0.000 2.404 123 F HA 0.557 5.084 4.527 -0.000 0.000 0.354 123 F C 0.625 176.478 175.800 0.088 0.000 1.122 123 F CA -1.061 56.991 58.000 0.087 0.000 1.080 123 F CB 0.999 40.054 39.000 0.093 0.000 1.131 123 F HN -0.135 nan 8.300 nan 0.000 0.471 124 A N 4.350 126.859 122.820 -0.520 0.000 2.308 124 A HA 0.645 4.965 4.320 -0.000 0.000 0.217 124 A C 0.930 178.134 177.584 -0.634 0.000 1.216 124 A CA 0.424 52.189 52.037 -0.455 0.000 0.864 124 A CB -1.099 17.794 19.000 -0.179 0.000 0.902 124 A HN 1.790 nan 8.150 nan 0.000 0.499 125 G N -2.799 105.224 108.800 -1.294 0.000 2.440 125 G HA2 0.506 4.466 3.960 -0.000 0.000 0.684 125 G HA3 0.506 4.466 3.960 -0.000 0.000 0.684 125 G C -0.214 174.615 174.900 -0.117 0.000 1.309 125 G CA -0.345 44.326 45.100 -0.716 0.000 0.931 125 G HN 1.404 nan 8.290 nan 0.000 0.612 126 G N -0.887 107.981 108.800 0.114 0.000 2.766 126 G HA2 0.815 4.775 3.960 -0.000 0.000 0.288 126 G HA3 0.815 4.775 3.960 -0.000 0.000 0.288 126 G C -0.567 174.360 174.900 0.046 0.000 1.408 126 G CA 0.465 45.631 45.100 0.110 0.000 0.852 126 G HN 1.353 nan 8.290 nan 0.000 0.487 127 D N -1.090 119.321 120.400 0.020 0.000 2.358 127 D HA 0.196 4.836 4.640 -0.000 0.000 0.244 127 D C 1.300 177.588 176.300 -0.020 0.000 1.163 127 D CA -0.439 53.555 54.000 -0.010 0.000 0.945 127 D CB 1.295 42.094 40.800 -0.002 0.000 1.152 127 D HN 0.452 nan 8.370 nan 0.000 0.451 128 Q N 0.049 119.827 119.800 -0.037 0.000 2.061 128 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 128 Q C -0.770 175.240 176.000 0.016 0.000 0.984 128 Q CA 1.481 57.237 55.803 -0.079 0.000 0.846 128 Q CB -0.824 27.934 28.738 0.032 0.000 0.902 128 Q HN 0.465 nan 8.270 nan 0.000 0.421 129 P HA -0.054 nan 4.420 nan 0.000 0.220 129 P C -0.090 177.279 177.300 0.114 0.000 1.148 129 P CA 0.913 64.076 63.100 0.104 0.000 0.803 129 P CB 0.179 31.931 31.700 0.086 0.000 0.782 133 Y N 1.581 121.875 120.300 -0.009 0.000 2.314 133 Y HA 0.081 4.631 4.550 -0.000 0.000 0.293 133 Y C 1.602 177.420 175.900 -0.137 0.000 1.129 133 Y CA 1.704 59.776 58.100 -0.046 0.000 1.201 133 Y CB 0.040 38.491 38.460 -0.014 0.000 0.999 133 Y HN 0.222 nan 8.280 nan 0.000 0.541 134 I N -0.478 119.954 120.570 -0.230 0.000 2.315 134 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 134 I C 2.658 178.460 176.117 -0.526 0.000 1.117 134 I CA 1.226 62.295 61.300 -0.385 0.000 1.404 134 I CB -1.019 36.800 38.000 -0.300 0.000 1.071 134 I HN 0.305 nan 8.210 nan 0.000 0.419 135 G N 1.110 109.449 108.800 -0.767 0.000 2.491 135 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 135 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 135 G C 1.669 176.057 174.900 -0.854 0.000 1.180 135 G CA 1.078 45.146 45.100 -1.720 0.000 0.774 135 G HN 0.303 nan 8.290 nan 0.000 0.562 136 K N 0.495 120.629 120.400 -0.444 0.000 2.052 136 K HA -0.174 4.146 4.320 -0.000 0.000 0.215 136 K C 2.786 179.276 176.600 -0.184 0.000 1.053 136 K CA 1.737 57.909 56.287 -0.191 0.000 0.934 136 K CB -0.405 32.073 32.500 -0.037 0.000 0.717 136 K HN 0.245 nan 8.250 nan 0.000 0.450 137 A N 0.692 123.355 122.820 -0.261 0.000 1.933 137 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 137 A C 1.985 179.491 177.584 -0.131 0.000 1.175 137 A CA 1.071 52.996 52.037 -0.187 0.000 0.628 137 A CB -0.435 18.413 19.000 -0.252 0.000 0.814 137 A HN 0.274 nan 8.150 nan 0.000 0.444 138 L N 0.032 121.117 121.223 -0.231 0.000 1.994 138 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 138 L C 2.328 179.180 176.870 -0.031 0.000 1.071 138 L CA 2.069 56.805 54.840 -0.173 0.000 0.745 138 L CB -1.111 40.788 42.059 -0.267 0.000 0.892 138 L HN 0.378 nan 8.230 nan 0.000 0.431 139 K N -0.517 119.846 120.400 -0.062 0.000 2.074 139 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 139 K C 1.952 178.572 176.600 0.032 0.000 1.048 139 K CA 1.869 58.163 56.287 0.012 0.000 0.926 139 K CB -0.111 32.401 32.500 0.020 0.000 0.713 139 K HN 0.426 nan 8.250 nan 0.000 0.444 140 E N -0.219 119.998 120.200 0.028 0.000 2.072 140 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 140 E C 1.762 178.398 176.600 0.060 0.000 0.985 140 E CA 0.937 57.358 56.400 0.036 0.000 0.801 140 E CB -0.130 29.589 29.700 0.032 0.000 0.750 140 E HN 0.223 nan 8.360 nan 0.000 0.452 141 F N 1.749 121.662 119.950 -0.062 0.000 2.075 141 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 141 F C 2.304 178.072 175.800 -0.053 0.000 1.113 141 F CA 1.566 59.532 58.000 -0.057 0.000 1.218 141 F CB -0.017 38.937 39.000 -0.077 0.000 0.984 141 F HN -0.212 nan 8.300 nan 0.000 0.472 142 R N 0.211 120.865 120.500 0.256 0.000 2.113 142 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 142 R C 1.738 178.033 176.300 -0.009 0.000 1.142 142 R CA 2.004 58.169 56.100 0.109 0.000 0.953 142 R CB -0.644 29.701 30.300 0.074 0.000 0.860 142 R HN 0.325 nan 8.270 nan 0.000 0.438 143 D N -0.572 119.820 120.400 -0.014 0.000 2.310 143 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 143 D C 1.478 177.736 176.300 -0.070 0.000 0.965 143 D CA 1.136 55.116 54.000 -0.034 0.000 0.879 143 D CB -0.056 40.735 40.800 -0.015 0.000 0.921 143 D HN 0.252 nan 8.370 nan 0.000 0.510 144 S N -0.748 114.874 115.700 -0.129 0.000 2.660 144 S HA 0.197 4.667 4.470 -0.000 0.000 0.223 144 S C 1.696 176.198 174.600 -0.164 0.000 0.963 144 S CA 0.424 58.526 58.200 -0.164 0.000 0.932 144 S CB -0.251 62.795 63.200 -0.255 0.000 0.775 144 S HN 0.262 nan 8.310 nan 0.000 0.531 145 G N 1.106 109.829 108.800 -0.128 0.000 2.179 145 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 145 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 145 G C -0.120 174.710 174.900 -0.115 0.000 1.010 145 G CA 0.365 45.407 45.100 -0.096 0.000 0.736 145 G HN 0.613 nan 8.290 nan 0.000 0.513 146 K N 1.272 121.550 120.400 -0.203 0.000 2.205 146 K HA 0.434 4.753 4.320 -0.000 0.000 0.279 146 K C -2.172 174.449 176.600 0.035 0.000 1.027 146 K CA -1.691 54.508 56.287 -0.147 0.000 0.932 146 K CB 1.664 33.893 32.500 -0.452 0.000 1.032 146 K HN 0.112 nan 8.250 nan 0.000 0.466 147 P HA 0.121 nan 4.420 nan 0.000 0.278 147 P C -0.783 176.421 177.300 -0.159 0.000 1.238 147 P CA -0.407 62.605 63.100 -0.147 0.000 0.794 147 P CB 1.021 32.515 31.700 -0.343 0.000 0.955 148 V N 4.212 123.956 119.914 -0.282 0.000 2.444 148 V HA 0.323 4.443 4.120 -0.000 0.000 0.294 148 V C -0.792 175.154 176.094 -0.247 0.000 1.022 148 V CA -0.422 61.737 62.300 -0.236 0.000 0.850 148 V CB 0.982 32.738 31.823 -0.111 0.000 0.992 148 V HN 0.389 nan 8.190 nan 0.000 0.426 149 Y N 2.475 122.881 120.300 0.177 0.000 2.364 149 Y HA 0.780 5.330 4.550 -0.000 0.000 0.340 149 Y C 0.358 176.398 175.900 0.232 0.000 0.975 149 Y CA -1.003 57.252 58.100 0.259 0.000 1.089 149 Y CB 2.064 40.808 38.460 0.472 0.000 1.192 149 Y HN 0.673 nan 8.280 nan 0.000 0.454 150 A N 3.119 126.189 122.820 0.418 0.000 2.287 150 A HA 0.774 5.094 4.320 -0.000 0.000 0.317 150 A C -0.699 177.206 177.584 0.535 0.000 1.220 150 A CA -0.651 51.613 52.037 0.379 0.000 0.835 150 A CB 0.245 19.397 19.000 0.253 0.000 1.180 150 A HN 0.766 nan 8.150 nan 0.000 0.500 151 V N 0.400 120.594 119.914 0.467 0.000 2.919 151 V HA 1.066 5.186 4.120 -0.000 0.000 0.316 151 V C 0.093 176.367 176.094 0.299 0.000 1.077 151 V CA 0.051 62.608 62.300 0.428 0.000 0.977 151 V CB 1.418 33.367 31.823 0.209 0.000 1.039 151 V HN 2.031 nan 8.190 nan 0.000 0.441 152 G N 1.665 110.571 108.800 0.176 0.000 2.355 152 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 152 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 152 G C -0.343 174.508 174.900 -0.083 0.000 1.507 152 G CA -0.066 44.980 45.100 -0.090 0.000 0.823 152 G HN 0.666 nan 8.290 nan 0.000 0.569 153 E N 0.099 120.249 120.200 -0.083 0.000 2.072 153 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 153 E C 0.805 177.383 176.600 -0.036 0.000 0.985 153 E CA 1.136 57.523 56.400 -0.023 0.000 0.801 153 E CB 0.079 29.774 29.700 -0.008 0.000 0.750 153 E HN 0.486 nan 8.360 nan 0.000 0.452 154 N N -1.051 117.560 118.700 -0.149 0.000 2.853 154 N HA 0.271 5.011 4.740 -0.000 0.000 0.258 154 N C -1.341 173.994 175.510 -0.291 0.000 1.444 154 N CA -0.500 52.502 53.050 -0.079 0.000 0.837 154 N CB 1.422 39.920 38.487 0.020 0.000 1.489 154 N HN -0.122 nan 8.380 nan 0.000 0.529 155 Y N 0.420 120.827 120.300 0.178 0.000 2.346 155 Y HA 0.250 4.800 4.550 -0.000 0.000 0.332 155 Y C 0.677 176.709 175.900 0.221 0.000 0.985 155 Y CA -0.757 57.485 58.100 0.237 0.000 1.112 155 Y CB 1.527 40.188 38.460 0.334 0.000 1.170 155 Y HN 0.451 nan 8.280 nan 0.000 0.447 156 S N 1.201 117.103 115.700 0.338 0.000 2.600 156 S HA 0.028 4.498 4.470 -0.000 0.000 0.265 156 S C 1.195 176.021 174.600 0.376 0.000 1.325 156 S CA -0.512 57.867 58.200 0.298 0.000 1.002 156 S CB 1.307 64.638 63.200 0.218 0.000 0.921 156 S HN 0.906 nan 8.310 nan 0.000 0.554 157 Q N 1.512 121.504 119.800 0.319 0.000 2.152 157 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 157 Q C 2.025 178.321 176.000 0.494 0.000 0.985 157 Q CA 1.977 57.971 55.803 0.319 0.000 0.863 157 Q CB -1.035 27.712 28.738 0.014 0.000 0.904 157 Q HN 0.992 nan 8.270 nan 0.000 0.422 158 G N -0.199 108.832 108.800 0.384 0.000 2.414 158 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 158 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 158 G C 1.152 176.383 174.900 0.552 0.000 1.188 158 G CA 0.709 46.051 45.100 0.403 0.000 0.783 158 G HN 0.367 nan 8.290 nan 0.000 0.537 159 Q N -0.981 119.136 119.800 0.529 0.000 2.112 159 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 159 Q C 2.245 178.607 176.000 0.603 0.000 0.987 159 Q CA 1.783 57.977 55.803 0.650 0.000 0.858 159 Q CB -0.344 28.745 28.738 0.585 0.000 0.905 159 Q HN 0.603 nan 8.270 nan 0.000 0.420 160 Y N -0.314 120.253 120.300 0.446 0.000 2.181 160 Y HA -0.319 4.231 4.550 -0.000 0.000 0.288 160 Y C 2.018 178.012 175.900 0.157 0.000 1.146 160 Y CA 1.592 59.832 58.100 0.235 0.000 1.164 160 Y CB -0.551 38.047 38.460 0.230 0.000 0.982 160 Y HN 0.194 nan 8.280 nan 0.000 0.515 161 Y N 0.091 120.458 120.300 0.111 0.000 2.062 161 Y HA -0.375 4.175 4.550 -0.000 0.000 0.276 161 Y C 2.455 178.278 175.900 -0.129 0.000 1.189 161 Y CA 2.358 60.359 58.100 -0.165 0.000 1.130 161 Y CB -0.705 37.789 38.460 0.056 0.000 0.959 161 Y HN 0.216 nan 8.280 nan 0.000 0.499 162 L N -0.838 120.574 121.223 0.316 0.000 2.093 162 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 162 L C 2.480 179.441 176.870 0.152 0.000 1.085 162 L CA 1.319 56.351 54.840 0.321 0.000 0.755 162 L CB -0.638 41.554 42.059 0.223 0.000 0.904 162 L HN 0.443 nan 8.230 nan 0.000 0.435 163 A N -0.761 122.047 122.820 -0.020 0.000 2.021 163 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 163 A C 2.312 179.723 177.584 -0.289 0.000 1.163 163 A CA 1.069 53.054 52.037 -0.087 0.000 0.676 163 A CB -0.434 18.526 19.000 -0.065 0.000 0.818 163 A HN 0.543 nan 8.150 nan 0.000 0.453 164 S N -0.953 114.375 115.700 -0.620 0.000 2.488 164 S HA -0.121 4.349 4.470 -0.000 0.000 0.246 164 S C 1.119 175.363 174.600 -0.595 0.000 0.992 164 S CA 1.105 58.831 58.200 -0.789 0.000 0.963 164 S CB -0.766 61.781 63.200 -1.088 0.000 0.754 164 S HN 0.363 nan 8.310 nan 0.000 0.519 165 F N 2.009 121.758 119.950 -0.335 0.000 2.797 165 F HA 0.526 5.053 4.527 -0.000 0.000 0.302 165 F C 1.404 177.095 175.800 -0.182 0.000 1.130 165 F CA -0.330 57.520 58.000 -0.251 0.000 1.387 165 F CB -0.331 38.529 39.000 -0.233 0.000 1.107 165 F HN 0.274 nan 8.300 nan 0.000 0.577 166 A N 0.076 122.878 122.820 -0.031 0.000 2.304 166 A HA 0.259 4.579 4.320 -0.000 0.000 0.301 166 A C 1.263 178.814 177.584 -0.055 0.000 1.132 166 A CA -0.537 51.485 52.037 -0.025 0.000 0.819 166 A CB 0.375 19.380 19.000 0.009 0.000 1.094 166 A HN 0.225 nan 8.150 nan 0.000 0.492 167 N N 0.492 119.154 118.700 -0.062 0.000 2.060 167 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 167 N C 0.361 175.837 175.510 -0.057 0.000 1.028 167 N CA 1.463 54.471 53.050 -0.070 0.000 0.861 167 N CB 0.011 38.433 38.487 -0.108 0.000 1.029 167 N HN 0.625 nan 8.380 nan 0.000 0.428 168 K N 0.407 120.802 120.400 -0.007 0.000 2.468 168 K HA 0.442 4.761 4.320 -0.000 0.000 0.252 168 K C -1.596 174.977 176.600 -0.045 0.000 0.932 168 K CA -0.376 55.869 56.287 -0.071 0.000 0.794 168 K CB 1.629 34.073 32.500 -0.093 0.000 1.241 168 K HN -0.099 nan 8.250 nan 0.000 0.428 169 I N 3.270 123.758 120.570 -0.137 0.000 2.410 169 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 169 I C -0.397 175.726 176.117 0.010 0.000 1.009 169 I CA -0.814 60.495 61.300 0.014 0.000 1.111 169 I CB 1.179 39.164 38.000 -0.025 0.000 1.262 169 I HN 0.364 nan 8.210 nan 0.000 0.443 170 W N 7.088 128.498 121.300 0.184 0.000 2.322 170 W HA 0.373 5.033 4.660 -0.000 0.000 0.307 170 W C -0.653 176.028 176.519 0.271 0.000 1.220 170 W CA -0.519 56.930 57.345 0.174 0.000 1.210 170 W CB 1.594 31.133 29.460 0.132 0.000 1.223 170 W HN 0.219 nan 8.180 nan 0.000 0.511 171 L N 4.124 125.600 121.223 0.421 0.000 2.341 171 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 171 L C 0.586 177.615 176.870 0.266 0.000 1.005 171 L CA -0.161 54.903 54.840 0.372 0.000 0.818 171 L CB 1.571 43.822 42.059 0.321 0.000 1.259 171 L HN 0.338 nan 8.230 nan 0.000 0.418 172 S N 5.237 121.059 115.700 0.203 0.000 2.554 172 S HA 0.140 4.610 4.470 -0.000 0.000 0.290 172 S C -1.733 172.943 174.600 0.127 0.000 1.309 172 S CA -0.203 58.081 58.200 0.140 0.000 1.047 172 S CB 0.515 63.771 63.200 0.093 0.000 0.828 172 S HN 0.673 nan 8.310 nan 0.000 0.509 173 P HA 0.083 nan 4.420 nan 0.000 0.233 173 P C 0.428 177.776 177.300 0.079 0.000 1.167 173 P CA 0.745 63.900 63.100 0.092 0.000 0.770 173 P CB 0.133 31.879 31.700 0.077 0.000 0.837 174 Q N -0.914 118.931 119.800 0.074 0.000 2.135 174 Q HA 0.254 4.593 4.340 -0.000 0.000 0.231 174 Q C 0.882 176.926 176.000 0.073 0.000 0.817 174 Q CA -0.118 55.726 55.803 0.067 0.000 1.073 174 Q CB 1.051 29.819 28.738 0.051 0.000 1.176 174 Q HN 0.121 nan 8.270 nan 0.000 0.478 175 G N 0.409 109.264 108.800 0.091 0.000 2.653 175 G HA2 0.354 4.314 3.960 -0.000 0.000 0.265 175 G HA3 0.354 4.314 3.960 -0.000 0.000 0.265 175 G C -0.739 174.234 174.900 0.121 0.000 1.237 175 G CA -0.154 45.007 45.100 0.101 0.000 0.946 175 G HN 0.091 nan 8.290 nan 0.000 0.522 176 V N -0.927 119.070 119.914 0.138 0.000 2.932 176 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 176 V C -0.979 175.226 176.094 0.186 0.000 1.147 176 V CA -0.676 61.707 62.300 0.139 0.000 0.951 176 V CB 2.280 34.162 31.823 0.099 0.000 1.031 176 V HN 0.552 nan 8.190 nan 0.000 0.426 177 V N 5.006 125.007 119.914 0.145 0.000 2.328 177 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 177 V C -0.232 175.916 176.094 0.090 0.000 1.021 177 V CA -0.416 61.931 62.300 0.078 0.000 0.838 177 V CB 1.479 33.178 31.823 -0.207 0.000 0.999 177 V HN 0.901 nan 8.190 nan 0.000 0.447 178 D N 5.044 125.541 120.400 0.163 0.000 2.631 178 D HA 0.249 4.889 4.640 -0.000 0.000 0.227 178 D C -0.511 175.923 176.300 0.223 0.000 1.146 178 D CA -0.263 53.867 54.000 0.216 0.000 1.009 178 D CB 0.250 41.202 40.800 0.254 0.000 1.057 178 D HN 0.143 nan 8.370 nan 0.000 0.509 179 L N 2.867 124.200 121.223 0.184 0.000 2.292 179 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 179 L C 0.916 177.857 176.870 0.119 0.000 1.065 179 L CA -0.106 54.781 54.840 0.079 0.000 0.806 179 L CB 1.055 43.280 42.059 0.276 0.000 1.175 179 L HN 0.424 nan 8.230 nan 0.000 0.431 180 H N 0.061 119.011 119.070 -0.199 0.000 3.876 180 H HA 0.603 5.159 4.556 -0.000 0.000 0.262 180 H C 0.590 175.484 175.328 -0.724 0.000 1.158 180 H CA -0.113 55.797 56.048 -0.231 0.000 1.170 180 H CB 0.308 30.015 29.762 -0.093 0.000 1.528 180 H HN 0.731 nan 8.280 nan 0.000 0.689 181 G N 0.383 108.318 108.800 -1.443 0.000 2.466 181 G HA2 0.003 3.963 3.960 -0.000 0.000 0.316 181 G HA3 0.003 3.963 3.960 -0.000 0.000 0.316 181 G C -1.500 172.678 174.900 -1.203 0.000 1.270 181 G CA -0.592 43.129 45.100 -2.298 0.000 0.982 181 G HN 0.144 nan 8.290 nan 0.000 0.506 182 F N 0.822 120.138 119.950 -1.057 0.000 2.532 182 F HA 0.909 5.436 4.527 -0.000 0.000 0.321 182 F C 0.838 176.430 175.800 -0.347 0.000 1.089 182 F CA -0.679 57.029 58.000 -0.486 0.000 0.926 182 F CB 1.767 40.599 39.000 -0.280 0.000 1.168 182 F HN 1.273 nan 8.300 nan 0.000 0.459 183 A N 1.046 123.864 122.820 -0.003 0.000 2.564 183 A HA 0.840 5.160 4.320 -0.000 0.000 0.288 183 A C -1.182 176.374 177.584 -0.048 0.000 1.164 183 A CA -0.739 51.261 52.037 -0.063 0.000 0.712 183 A CB 1.993 20.954 19.000 -0.064 0.000 1.303 183 A HN 0.594 nan 8.150 nan 0.000 0.418 184 T N 1.021 115.545 114.554 -0.050 0.000 2.991 184 T HA 0.543 4.893 4.350 -0.000 0.000 0.303 184 T C -1.463 173.232 174.700 -0.009 0.000 1.015 184 T CA -0.575 61.519 62.100 -0.009 0.000 1.007 184 T CB 0.460 69.312 68.868 -0.028 0.000 1.034 184 T HN 0.686 nan 8.240 nan 0.000 0.446 185 N N 2.941 121.641 118.700 -0.000 0.000 2.454 185 N HA 0.592 5.332 4.740 -0.000 0.000 0.291 185 N C -0.882 174.613 175.510 -0.026 0.000 1.079 185 N CA -0.469 52.578 53.050 -0.006 0.000 0.893 185 N CB 1.755 40.231 38.487 -0.017 0.000 1.512 185 N HN 0.768 nan 8.380 nan 0.000 0.497 186 G N 2.552 111.335 108.800 -0.028 0.000 2.571 186 G HA2 0.531 4.490 3.960 -0.000 0.000 0.304 186 G HA3 0.531 4.490 3.960 -0.000 0.000 0.304 186 G C -0.677 174.081 174.900 -0.236 0.000 1.314 186 G CA -0.576 44.417 45.100 -0.178 0.000 0.975 186 G HN 0.444 nan 8.290 nan 0.000 0.485 187 L N 0.611 121.624 121.223 -0.349 0.000 2.397 187 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 187 L C -0.715 175.631 176.870 -0.873 0.000 1.148 187 L CA -0.521 54.101 54.840 -0.363 0.000 0.825 187 L CB 0.632 42.577 42.059 -0.191 0.000 1.117 187 L HN 0.439 nan 8.230 nan 0.000 0.456 188 Y N 0.998 120.968 120.300 -0.550 0.000 2.446 188 Y HA 0.363 4.913 4.550 -0.000 0.000 0.345 188 Y C -0.347 175.262 175.900 -0.485 0.000 0.984 188 Y CA -0.482 57.236 58.100 -0.635 0.000 1.058 188 Y CB 1.501 39.769 38.460 -0.321 0.000 1.220 188 Y HN 0.368 nan 8.280 nan 0.000 0.455 189 Y N -0.360 119.936 120.300 -0.007 0.000 2.672 189 Y HA 0.279 4.829 4.550 -0.000 0.000 0.252 189 Y C 1.691 177.590 175.900 -0.001 0.000 1.132 189 Y CA -1.081 56.998 58.100 -0.035 0.000 1.228 189 Y CB 0.070 38.467 38.460 -0.105 0.000 1.310 189 Y HN 0.527 nan 8.280 nan 0.000 0.549 190 K N 1.003 121.483 120.400 0.133 0.000 2.071 190 K HA -0.252 4.068 4.320 -0.000 0.000 0.217 190 K C 1.746 178.395 176.600 0.081 0.000 1.054 190 K CA 2.327 58.675 56.287 0.101 0.000 0.937 190 K CB -0.188 32.347 32.500 0.058 0.000 0.719 190 K HN 0.297 nan 8.250 nan 0.000 0.454 191 S N 0.840 116.579 115.700 0.066 0.000 2.368 191 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 191 S C 1.718 176.347 174.600 0.049 0.000 1.029 191 S CA 1.018 59.245 58.200 0.045 0.000 0.988 191 S CB -0.278 62.940 63.200 0.030 0.000 0.838 191 S HN 0.309 nan 8.310 nan 0.000 0.462 192 L N 2.211 123.477 121.223 0.071 0.000 1.990 192 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 192 L C 1.954 178.846 176.870 0.037 0.000 1.072 192 L CA 1.776 56.647 54.840 0.051 0.000 0.755 192 L CB -0.858 41.237 42.059 0.060 0.000 0.889 192 L HN 0.290 nan 8.230 nan 0.000 0.432 193 L N -0.611 120.648 121.223 0.060 0.000 2.079 193 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 193 L C 2.285 179.175 176.870 0.034 0.000 1.081 193 L CA 1.372 56.242 54.840 0.050 0.000 0.752 193 L CB -0.915 41.200 42.059 0.093 0.000 0.896 193 L HN 0.313 nan 8.230 nan 0.000 0.433 194 D N 0.186 120.607 120.400 0.034 0.000 2.144 194 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 194 D C 2.222 178.529 176.300 0.013 0.000 0.984 194 D CA 1.163 55.174 54.000 0.019 0.000 0.834 194 D CB 0.009 40.819 40.800 0.016 0.000 0.955 194 D HN 0.294 nan 8.370 nan 0.000 0.465 195 K N 0.002 120.411 120.400 0.014 0.000 2.062 195 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 195 K C 2.041 178.644 176.600 0.004 0.000 1.051 195 K CA 0.415 56.707 56.287 0.008 0.000 0.941 195 K CB 0.021 32.526 32.500 0.009 0.000 0.719 195 K HN 0.135 nan 8.250 nan 0.000 0.440 196 L N 0.985 122.210 121.223 0.004 0.000 2.610 196 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 196 L C 0.038 176.908 176.870 0.000 0.000 1.149 196 L CA 0.468 55.307 54.840 -0.002 0.000 0.872 196 L CB -0.185 41.870 42.059 -0.006 0.000 0.992 196 L HN 0.220 nan 8.230 nan 0.000 0.447 197 K N -0.846 119.557 120.400 0.004 0.000 3.129 197 K HA -0.144 4.176 4.320 -0.000 0.000 0.273 197 K C -0.248 176.356 176.600 0.006 0.000 1.123 197 K CA 0.000 56.290 56.287 0.005 0.000 0.800 197 K CB -2.315 30.188 32.500 0.004 0.000 1.238 197 K HN 0.090 nan 8.250 nan 0.000 0.492 198 V N 1.683 121.603 119.914 0.009 0.000 2.583 198 V HA 0.074 4.194 4.120 -0.000 0.000 0.287 198 V C 0.847 176.939 176.094 -0.004 0.000 1.051 198 V CA -0.167 62.141 62.300 0.013 0.000 1.010 198 V CB 1.752 33.592 31.823 0.027 0.000 0.988 198 V HN 0.247 nan 8.190 nan 0.000 0.478 199 S N 3.309 119.002 115.700 -0.012 0.000 2.475 199 S HA 0.489 4.959 4.470 -0.000 0.000 0.281 199 S C 0.075 174.586 174.600 -0.149 0.000 1.198 199 S CA -0.495 57.656 58.200 -0.082 0.000 1.063 199 S CB 0.976 64.163 63.200 -0.021 0.000 0.972 199 S HN 0.835 nan 8.310 nan 0.000 0.486 200 T N 3.963 118.347 114.554 -0.282 0.000 2.809 200 T HA 0.362 4.712 4.350 -0.000 0.000 0.284 200 T C -0.851 173.571 174.700 -0.464 0.000 0.992 200 T CA -0.622 61.334 62.100 -0.240 0.000 0.957 200 T CB 0.505 69.340 68.868 -0.056 0.000 0.942 200 T HN 0.555 nan 8.240 nan 0.000 0.439 201 H N 1.897 120.880 119.070 -0.145 0.000 2.551 201 H HA 0.476 5.032 4.556 -0.000 0.000 0.321 201 H C -0.780 174.282 175.328 -0.444 0.000 1.028 201 H CA -0.474 55.388 56.048 -0.309 0.000 1.215 201 H CB 1.611 31.224 29.762 -0.248 0.000 1.414 201 H HN 0.283 nan 8.280 nan 0.000 0.480 202 V N 5.396 125.058 119.914 -0.420 0.000 2.370 202 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 202 V C -0.494 175.291 176.094 -0.514 0.000 1.023 202 V CA -0.556 61.551 62.300 -0.321 0.000 0.857 202 V CB 0.673 32.423 31.823 -0.122 0.000 0.985 202 V HN 0.474 nan 8.190 nan 0.000 0.443 203 F N 4.726 124.722 119.950 0.078 0.000 2.426 203 F HA 0.800 5.327 4.527 -0.000 0.000 0.348 203 F C 0.242 176.102 175.800 0.101 0.000 1.124 203 F CA -0.531 57.510 58.000 0.068 0.000 1.008 203 F CB 1.526 40.548 39.000 0.038 0.000 1.139 203 F HN 0.396 nan 8.300 nan 0.000 0.452 204 R N 1.720 122.348 120.500 0.214 0.000 2.643 204 R HA 0.822 5.162 4.340 -0.000 0.000 0.269 204 R C -2.462 173.881 176.300 0.072 0.000 1.037 204 R CA -0.680 55.520 56.100 0.166 0.000 0.894 204 R CB 2.165 32.537 30.300 0.120 0.000 1.238 204 R HN 0.462 nan 8.270 nan 0.000 0.459 205 V N 2.320 122.244 119.914 0.017 0.000 2.443 205 V HA 0.846 4.966 4.120 -0.000 0.000 0.293 205 V C -0.309 175.667 176.094 -0.196 0.000 1.021 205 V CA -0.007 62.170 62.300 -0.204 0.000 0.848 205 V CB 1.539 33.037 31.823 -0.543 0.000 0.998 205 V HN 1.002 nan 8.190 nan 0.000 0.424 206 G N 2.479 111.196 108.800 -0.139 0.000 2.151 206 G HA2 0.076 4.036 3.960 -0.000 0.000 0.183 206 G HA3 0.076 4.036 3.960 -0.000 0.000 0.183 206 G C 0.118 174.998 174.900 -0.034 0.000 1.472 206 G CA -0.092 44.987 45.100 -0.036 0.000 1.060 206 G HN 0.560 nan 8.290 nan 0.000 0.641 207 T N 1.400 115.913 114.554 -0.068 0.000 2.699 207 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 207 T C 1.516 176.003 174.700 -0.354 0.000 1.036 207 T CA 2.129 64.078 62.100 -0.252 0.000 1.147 207 T CB -0.154 68.449 68.868 -0.441 0.000 0.862 207 T HN 0.562 nan 8.240 nan 0.000 0.446 208 Y N 0.448 120.727 120.300 -0.035 0.000 2.583 208 Y HA 0.416 4.966 4.550 -0.000 0.000 0.294 208 Y C 0.815 176.649 175.900 -0.110 0.000 1.170 208 Y CA -0.618 57.417 58.100 -0.107 0.000 1.265 208 Y CB 0.116 38.464 38.460 -0.186 0.000 1.119 208 Y HN -0.106 nan 8.280 nan 0.000 0.522 209 K N 1.308 121.721 120.400 0.021 0.000 2.222 209 K HA 0.105 4.424 4.320 -0.000 0.000 0.243 209 K C 1.008 177.544 176.600 -0.108 0.000 1.160 209 K CA -0.048 56.228 56.287 -0.017 0.000 1.090 209 K CB -0.122 32.404 32.500 0.044 0.000 1.694 209 K HN 0.176 nan 8.250 nan 0.000 0.361 210 S N 0.860 116.502 115.700 -0.096 0.000 2.562 210 S HA 0.003 4.473 4.470 -0.000 0.000 0.221 210 S C 1.796 176.314 174.600 -0.135 0.000 0.975 210 S CA 0.355 58.504 58.200 -0.085 0.000 0.918 210 S CB 0.158 63.344 63.200 -0.023 0.000 0.772 210 S HN 0.413 nan 8.310 nan 0.000 0.531 211 A N 1.174 123.848 122.820 -0.244 0.000 2.067 211 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 211 A C 2.144 179.551 177.584 -0.296 0.000 1.158 211 A CA 1.093 52.962 52.037 -0.280 0.000 0.661 211 A CB -0.882 17.928 19.000 -0.317 0.000 0.801 211 A HN 0.479 nan 8.150 nan 0.000 0.452 212 V N -0.072 119.608 119.914 -0.389 0.000 3.078 212 V HA -0.178 3.942 4.120 -0.000 0.000 0.265 212 V C 2.127 178.282 176.094 0.103 0.000 1.122 212 V CA 1.935 64.167 62.300 -0.113 0.000 1.141 212 V CB -0.558 31.173 31.823 -0.154 0.000 0.735 212 V HN 0.678 nan 8.190 nan 0.000 0.498 213 E N 0.131 120.330 120.200 -0.001 0.000 2.106 213 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 213 E C -0.470 176.175 176.600 0.076 0.000 0.984 213 E CA 1.308 57.755 56.400 0.078 0.000 0.806 213 E CB -0.720 29.070 29.700 0.151 0.000 0.750 213 E HN 0.546 nan 8.360 nan 0.000 0.458 214 P HA -0.177 nan 4.420 nan 0.000 0.221 214 P C 0.404 177.496 177.300 -0.346 0.000 1.141 214 P CA 1.230 63.986 63.100 -0.575 0.000 0.794 214 P CB -0.064 31.023 31.700 -1.022 0.000 0.764 215 F N -1.476 118.498 119.950 0.040 0.000 2.698 215 F HA 0.168 4.694 4.527 -0.000 0.000 0.295 215 F C 1.835 177.669 175.800 0.056 0.000 1.124 215 F CA 0.427 58.490 58.000 0.105 0.000 1.426 215 F CB -0.182 38.867 39.000 0.082 0.000 1.120 215 F HN -0.099 nan 8.300 nan 0.000 0.583 216 I N -3.701 116.990 120.570 0.201 0.000 4.442 216 I HA 0.385 4.555 4.170 -0.000 0.000 0.331 216 I C 0.167 176.320 176.117 0.060 0.000 1.364 216 I CA -0.270 61.097 61.300 0.112 0.000 1.207 216 I CB 0.300 38.348 38.000 0.080 0.000 1.298 216 I HN -0.250 nan 8.210 nan 0.000 0.463 217 R N 0.665 121.207 120.500 0.069 0.000 2.869 217 R HA 0.437 4.777 4.340 -0.000 0.000 0.263 217 R C -0.556 175.741 176.300 -0.004 0.000 1.066 217 R CA -0.758 55.347 56.100 0.008 0.000 0.960 217 R CB 1.567 31.846 30.300 -0.036 0.000 1.221 217 R HN -0.065 nan 8.270 nan 0.000 0.474 218 D N 0.111 120.450 120.400 -0.102 0.000 2.417 218 D HA 0.056 4.696 4.640 -0.000 0.000 0.207 218 D C -0.596 175.501 176.300 -0.338 0.000 1.075 218 D CA 0.790 54.718 54.000 -0.119 0.000 0.851 218 D CB 0.664 41.421 40.800 -0.072 0.000 0.976 218 D HN 0.470 nan 8.370 nan 0.000 0.505 222 P HA -0.273 nan 4.420 nan 0.000 0.219 222 P C 1.857 179.138 177.300 -0.032 0.000 1.159 222 P CA 3.079 66.150 63.100 -0.049 0.000 0.944 222 P CB -0.385 31.288 31.700 -0.045 0.000 0.792 223 A N -0.390 122.381 122.820 -0.081 0.000 1.896 223 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 223 A C 2.389 179.982 177.584 0.016 0.000 1.206 223 A CA 3.182 55.143 52.037 -0.127 0.000 0.647 223 A CB -1.740 16.977 19.000 -0.473 0.000 0.828 223 A HN 0.275 nan 8.150 nan 0.000 0.455 224 A N -0.448 122.347 122.820 -0.041 0.000 1.933 224 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 224 A C 2.239 179.834 177.584 0.018 0.000 1.175 224 A CA 1.948 53.987 52.037 0.003 0.000 0.628 224 A CB -0.462 18.528 19.000 -0.016 0.000 0.814 224 A HN 0.675 nan 8.150 nan 0.000 0.444 225 R N 0.020 120.518 120.500 -0.003 0.000 2.148 225 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 225 R C 1.659 177.958 176.300 -0.002 0.000 1.088 225 R CA 1.430 57.518 56.100 -0.020 0.000 0.985 225 R CB -0.254 30.022 30.300 -0.040 0.000 0.880 225 R HN 0.639 nan 8.270 nan 0.000 0.451 226 E N 0.623 120.855 120.200 0.053 0.000 2.046 226 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 226 E C 2.074 178.715 176.600 0.068 0.000 0.982 226 E CA 1.135 57.589 56.400 0.090 0.000 0.800 226 E CB -0.144 29.663 29.700 0.180 0.000 0.756 226 E HN 0.488 nan 8.360 nan 0.000 0.449 227 A N 1.931 124.753 122.820 0.003 0.000 1.898 227 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 227 A C 1.703 179.318 177.584 0.052 0.000 1.181 227 A CA 1.763 53.661 52.037 -0.232 0.000 0.620 227 A CB -0.303 18.290 19.000 -0.678 0.000 0.819 227 A HN 0.052 nan 8.150 nan 0.000 0.442 228 D N -0.533 119.878 120.400 0.018 0.000 2.149 228 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 228 D C 2.310 178.278 176.300 -0.555 0.000 0.972 228 D CA 1.334 55.241 54.000 -0.155 0.000 0.835 228 D CB -0.219 40.572 40.800 -0.016 0.000 0.966 228 D HN 0.337 nan 8.370 nan 0.000 0.476 229 S N 0.383 115.928 115.700 -0.257 0.000 2.359 229 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 229 S C 1.841 176.345 174.600 -0.159 0.000 1.035 229 S CA 1.049 59.121 58.200 -0.212 0.000 1.018 229 S CB -0.006 63.142 63.200 -0.087 0.000 0.876 229 S HN 0.088 nan 8.310 nan 0.000 0.448 230 R N 2.116 122.598 120.500 -0.031 0.000 2.132 230 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 230 R C 2.314 178.693 176.300 0.133 0.000 1.125 230 R CA 2.509 58.672 56.100 0.104 0.000 0.914 230 R CB -1.288 29.152 30.300 0.234 0.000 0.845 230 R HN 0.729 nan 8.270 nan 0.000 0.431 231 W N 0.003 121.369 121.300 0.111 0.000 2.374 231 W HA -0.130 4.530 4.660 -0.000 0.000 0.288 231 W C 1.889 178.495 176.519 0.145 0.000 1.218 231 W CA 0.757 58.177 57.345 0.125 0.000 1.245 231 W CB -0.963 28.551 29.460 0.089 0.000 1.126 231 W HN 0.244 nan 8.180 nan 0.000 0.545 232 I N 2.010 122.272 120.570 -0.513 0.000 2.233 232 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 232 I C 2.816 178.955 176.117 0.036 0.000 1.093 232 I CA 2.018 63.077 61.300 -0.403 0.000 1.380 232 I CB -0.885 36.636 38.000 -0.800 0.000 1.067 232 I HN 0.026 nan 8.210 nan 0.000 0.413 233 G N 0.392 109.193 108.800 0.001 0.000 2.574 233 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 233 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 233 G C 1.483 176.501 174.900 0.197 0.000 1.173 233 G CA 0.932 46.103 45.100 0.118 0.000 0.772 233 G HN 0.411 nan 8.290 nan 0.000 0.585 234 E N -0.125 120.194 120.200 0.197 0.000 2.077 234 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 234 E C 2.663 179.426 176.600 0.272 0.000 0.989 234 E CA 0.790 57.321 56.400 0.219 0.000 0.800 234 E CB -0.214 29.629 29.700 0.238 0.000 0.746 234 E HN 0.329 nan 8.360 nan 0.000 0.452 235 L N 0.167 121.614 121.223 0.373 0.000 2.093 235 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 235 L C 2.111 179.311 176.870 0.550 0.000 1.085 235 L CA 1.331 56.459 54.840 0.479 0.000 0.755 235 L CB -0.686 41.717 42.059 0.574 0.000 0.904 235 L HN 0.336 nan 8.230 nan 0.000 0.435 236 W N -0.013 121.414 121.300 0.212 0.000 2.379 236 W HA -0.267 4.393 4.660 -0.000 0.000 0.307 236 W C 2.428 178.923 176.519 -0.039 0.000 1.200 236 W CA 1.047 58.277 57.345 -0.192 0.000 1.297 236 W CB 0.015 29.279 29.460 -0.328 0.000 1.140 236 W HN 0.186 nan 8.180 nan 0.000 0.507 237 Q N 1.178 120.974 119.800 -0.005 0.000 2.096 237 Q HA -0.282 4.058 4.340 -0.000 0.000 0.208 237 Q C 1.665 177.632 176.000 -0.055 0.000 0.993 237 Q CA 2.695 58.447 55.803 -0.084 0.000 0.862 237 Q CB -1.114 27.650 28.738 0.043 0.000 0.915 237 Q HN 0.490 nan 8.270 nan 0.000 0.416 238 N N -1.672 117.076 118.700 0.080 0.000 2.244 238 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 238 N C 1.408 176.986 175.510 0.113 0.000 1.016 238 N CA 0.882 54.002 53.050 0.117 0.000 0.866 238 N CB -0.250 38.357 38.487 0.200 0.000 0.980 238 N HN 0.264 nan 8.380 nan 0.000 0.430 239 Y N 1.965 122.247 120.300 -0.029 0.000 2.089 239 Y HA -0.149 4.401 4.550 -0.000 0.000 0.282 239 Y C 1.985 177.726 175.900 -0.265 0.000 1.139 239 Y CA 1.397 59.465 58.100 -0.053 0.000 1.123 239 Y CB -0.437 37.903 38.460 -0.200 0.000 0.980 239 Y HN -0.028 nan 8.280 nan 0.000 0.493 240 L N 0.151 121.190 121.223 -0.307 0.000 1.989 240 L HA -0.313 4.027 4.340 -0.000 0.000 0.211 240 L C 2.080 178.831 176.870 -0.198 0.000 1.071 240 L CA 2.199 56.848 54.840 -0.318 0.000 0.749 240 L CB -0.921 40.864 42.059 -0.456 0.000 0.890 240 L HN 0.344 nan 8.230 nan 0.000 0.431 241 N N -0.992 117.618 118.700 -0.150 0.000 2.094 241 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 241 N C 1.637 177.070 175.510 -0.127 0.000 1.023 241 N CA 1.787 54.777 53.050 -0.101 0.000 0.857 241 N CB -0.196 38.261 38.487 -0.049 0.000 1.013 241 N HN 0.311 nan 8.380 nan 0.000 0.426 242 T N 0.339 114.806 114.554 -0.145 0.000 2.746 242 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 242 T C 2.122 176.569 174.700 -0.421 0.000 1.039 242 T CA 0.916 62.872 62.100 -0.239 0.000 1.142 242 T CB -0.211 68.537 68.868 -0.200 0.000 0.866 242 T HN 0.032 nan 8.240 nan 0.000 0.444 243 V N 1.588 121.237 119.914 -0.441 0.000 2.407 243 V HA -0.036 4.084 4.120 -0.000 0.000 0.245 243 V C 2.902 178.826 176.094 -0.284 0.000 1.041 243 V CA 1.282 63.303 62.300 -0.465 0.000 1.040 243 V CB -1.291 30.321 31.823 -0.352 0.000 0.671 243 V HN 0.491 nan 8.190 nan 0.000 0.455 244 A N 0.638 123.345 122.820 -0.188 0.000 1.873 244 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 244 A C 2.463 179.962 177.584 -0.141 0.000 1.193 244 A CA 2.594 54.554 52.037 -0.127 0.000 0.629 244 A CB -1.000 17.943 19.000 -0.095 0.000 0.826 244 A HN 0.587 nan 8.150 nan 0.000 0.447 245 A N 0.010 122.736 122.820 -0.157 0.000 1.883 245 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 245 A C 1.867 179.350 177.584 -0.168 0.000 1.186 245 A CA 1.967 53.923 52.037 -0.135 0.000 0.624 245 A CB -0.703 18.228 19.000 -0.115 0.000 0.822 245 A HN 0.559 nan 8.150 nan 0.000 0.444 246 N N -0.667 117.871 118.700 -0.270 0.000 2.381 246 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 246 N C 1.383 176.747 175.510 -0.245 0.000 1.025 246 N CA 0.815 53.673 53.050 -0.320 0.000 0.888 246 N CB -0.159 37.964 38.487 -0.606 0.000 0.965 246 N HN 0.310 nan 8.380 nan 0.000 0.438 247 R N 0.338 120.716 120.500 -0.204 0.000 2.437 247 R HA 0.196 4.536 4.340 -0.000 0.000 0.257 247 R C -0.085 176.153 176.300 -0.102 0.000 0.927 247 R CA -0.070 55.944 56.100 -0.143 0.000 1.078 247 R CB 0.150 30.385 30.300 -0.108 0.000 1.161 247 R HN 0.120 nan 8.270 nan 0.000 0.529 248 Q N 0.451 120.190 119.800 -0.101 0.000 2.475 248 Q HA -0.181 4.158 4.340 -0.000 0.000 0.280 248 Q C -0.059 175.903 176.000 -0.064 0.000 1.234 248 Q CA 1.168 56.926 55.803 -0.075 0.000 0.873 248 Q CB -2.367 26.331 28.738 -0.067 0.000 1.256 248 Q HN 0.548 nan 8.270 nan 0.000 0.475 249 I N -4.799 115.732 120.570 -0.064 0.000 2.969 249 I HA 0.736 4.906 4.170 -0.000 0.000 0.307 249 I C -2.567 173.523 176.117 -0.046 0.000 1.149 249 I CA -3.063 58.206 61.300 -0.052 0.000 1.008 249 I CB 2.292 40.262 38.000 -0.050 0.000 1.232 249 I HN -0.311 nan 8.210 nan 0.000 0.435 250 P HA 0.151 nan 4.420 nan 0.000 0.270 250 P C 0.413 177.699 177.300 -0.024 0.000 1.223 250 P CA -0.101 62.982 63.100 -0.029 0.000 0.785 250 P CB 0.916 32.604 31.700 -0.020 0.000 0.923 251 A N 1.941 124.745 122.820 -0.027 0.000 1.908 251 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 251 A C 2.018 179.613 177.584 0.018 0.000 1.181 251 A CA 1.885 53.906 52.037 -0.028 0.000 0.627 251 A CB -1.302 17.666 19.000 -0.053 0.000 0.818 251 A HN 0.687 nan 8.150 nan 0.000 0.445 252 E N -0.789 119.424 120.200 0.022 0.000 2.472 252 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 252 E C 1.958 178.575 176.600 0.029 0.000 1.046 252 E CA 0.921 57.345 56.400 0.039 0.000 0.871 252 E CB -0.073 29.641 29.700 0.024 0.000 0.806 252 E HN 0.794 nan 8.360 nan 0.000 0.533 253 Q N -0.588 119.222 119.800 0.017 0.000 2.373 253 Q HA -0.020 4.320 4.340 -0.000 0.000 0.210 253 Q C 1.899 177.915 176.000 0.027 0.000 0.913 253 Q CA 0.365 56.169 55.803 0.001 0.000 0.911 253 Q CB 0.507 29.227 28.738 -0.029 0.000 1.040 253 Q HN 0.217 nan 8.270 nan 0.000 0.521 254 V N 0.482 120.434 119.914 0.062 0.000 2.295 254 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 254 V C 0.680 176.938 176.094 0.273 0.000 1.049 254 V CA 1.479 63.858 62.300 0.132 0.000 1.024 254 V CB -0.187 31.704 31.823 0.114 0.000 0.648 254 V HN 0.352 nan 8.190 nan 0.000 0.447 255 F N 1.758 121.757 119.950 0.081 0.000 2.902 255 F HA 0.487 5.014 4.527 -0.000 0.000 0.368 255 F C -2.125 173.753 175.800 0.130 0.000 1.202 255 F CA -2.158 55.930 58.000 0.146 0.000 1.109 255 F CB 1.744 40.881 39.000 0.228 0.000 1.418 255 F HN -0.024 nan 8.300 nan 0.000 0.527 256 P HA 0.210 nan 4.420 nan 0.000 0.242 256 P C 0.432 177.558 177.300 -0.291 0.000 1.197 256 P CA 0.990 63.982 63.100 -0.180 0.000 0.765 256 P CB 0.008 31.648 31.700 -0.101 0.000 0.936 257 G N -0.109 108.276 108.800 -0.692 0.000 2.690 257 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 257 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 257 G C 0.853 175.477 174.900 -0.460 0.000 1.277 257 G CA -0.437 44.393 45.100 -0.450 0.000 0.799 257 G HN 0.210 nan 8.290 nan 0.000 0.613 258 A N 0.082 122.776 122.820 -0.210 0.000 1.917 258 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 258 A C 2.364 179.869 177.584 -0.131 0.000 1.182 258 A CA 2.951 54.913 52.037 -0.125 0.000 0.633 258 A CB -0.468 18.519 19.000 -0.022 0.000 0.819 258 A HN 1.650 nan 8.150 nan 0.000 0.448 259 Q N -0.209 119.530 119.800 -0.101 0.000 2.079 259 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 259 Q C 1.925 177.872 176.000 -0.088 0.000 0.974 259 Q CA 2.203 57.960 55.803 -0.077 0.000 0.840 259 Q CB -1.029 27.680 28.738 -0.049 0.000 0.898 259 Q HN 0.467 nan 8.270 nan 0.000 0.430 260 G N 0.468 109.200 108.800 -0.113 0.000 2.408 260 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 260 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 260 G C 1.304 176.155 174.900 -0.083 0.000 1.150 260 G CA 0.855 45.905 45.100 -0.083 0.000 0.776 260 G HN 0.413 nan 8.290 nan 0.000 0.542 261 L N 0.258 121.379 121.223 -0.171 0.000 2.109 261 L HA 0.247 4.587 4.340 -0.000 0.000 0.207 261 L C 2.447 179.189 176.870 -0.213 0.000 1.086 261 L CA 0.989 55.688 54.840 -0.235 0.000 0.760 261 L CB -0.378 41.492 42.059 -0.315 0.000 0.910 261 L HN 0.159 nan 8.230 nan 0.000 0.437 262 L N -0.579 120.558 121.223 -0.143 0.000 1.989 262 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 262 L C 2.458 179.286 176.870 -0.071 0.000 1.071 262 L CA 1.993 56.772 54.840 -0.101 0.000 0.749 262 L CB -0.242 41.774 42.059 -0.071 0.000 0.890 262 L HN 0.412 nan 8.230 nan 0.000 0.431 263 E N -0.601 119.569 120.200 -0.049 0.000 2.038 263 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 263 E C 1.960 178.565 176.600 0.008 0.000 1.000 263 E CA 1.278 57.668 56.400 -0.017 0.000 0.803 263 E CB -0.420 29.275 29.700 -0.009 0.000 0.750 263 E HN 0.639 nan 8.360 nan 0.000 0.448 264 G N 0.566 109.390 108.800 0.039 0.000 2.432 264 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 264 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 264 G C 1.413 176.384 174.900 0.118 0.000 1.135 264 G CA 0.356 45.552 45.100 0.160 0.000 0.767 264 G HN 0.045 nan 8.290 nan 0.000 0.550 265 L N 0.961 122.147 121.223 -0.061 0.000 2.131 265 L HA 0.080 4.420 4.340 -0.000 0.000 0.206 265 L C 3.052 179.909 176.870 -0.022 0.000 1.087 265 L CA 1.591 56.379 54.840 -0.086 0.000 0.767 265 L CB -1.171 40.774 42.059 -0.190 0.000 0.917 265 L HN 0.159 nan 8.230 nan 0.000 0.441 266 T N -0.487 114.054 114.554 -0.023 0.000 2.665 266 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 266 T C 1.762 176.469 174.700 0.012 0.000 1.035 266 T CA 1.411 63.506 62.100 -0.007 0.000 1.151 266 T CB -0.209 68.653 68.868 -0.010 0.000 0.862 266 T HN 0.204 nan 8.240 nan 0.000 0.438 267 K N 0.308 120.724 120.400 0.026 0.000 2.585 267 K HA 0.008 4.327 4.320 -0.000 0.000 0.194 267 K C 1.642 178.267 176.600 0.042 0.000 1.037 267 K CA 0.765 57.073 56.287 0.034 0.000 0.964 267 K CB 0.032 32.557 32.500 0.042 0.000 0.787 267 K HN 0.180 nan 8.250 nan 0.000 0.488 268 T N -1.746 112.835 114.554 0.045 0.000 3.016 268 T HA 0.147 4.497 4.350 -0.000 0.000 0.271 268 T C 0.654 175.376 174.700 0.036 0.000 0.968 268 T CA 0.534 62.667 62.100 0.054 0.000 0.891 268 T CB 0.777 69.703 68.868 0.097 0.000 1.149 268 T HN 0.371 nan 8.240 nan 0.000 0.524 269 G N 1.113 109.927 108.800 0.022 0.000 2.153 269 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.252 269 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.252 269 G C 1.029 175.935 174.900 0.011 0.000 0.994 269 G CA 0.523 45.632 45.100 0.014 0.000 0.698 269 G HN 1.453 nan 8.290 nan 0.000 0.521 270 G N -0.908 107.896 108.800 0.007 0.000 2.141 270 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 270 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 270 G C 0.089 174.998 174.900 0.015 0.000 0.982 270 G CA 0.836 45.935 45.100 -0.002 0.000 0.662 270 G HN 1.223 nan 8.290 nan 0.000 0.527 271 D N 1.553 121.974 120.400 0.035 0.000 2.416 271 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 271 D C 2.059 178.408 176.300 0.081 0.000 1.250 271 D CA 0.678 54.710 54.000 0.054 0.000 0.967 271 D CB 0.323 41.158 40.800 0.058 0.000 1.059 271 D HN 0.372 nan 8.370 nan 0.000 0.512 272 T N 0.896 115.491 114.554 0.070 0.000 2.821 272 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 272 T C 1.943 176.740 174.700 0.163 0.000 1.046 272 T CA 0.849 63.004 62.100 0.092 0.000 1.139 272 T CB -0.092 68.809 68.868 0.055 0.000 0.871 272 T HN 0.263 nan 8.240 nan 0.000 0.454 273 A N 2.272 125.168 122.820 0.127 0.000 1.892 273 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 273 A C 2.402 180.056 177.584 0.117 0.000 1.188 273 A CA 2.103 54.216 52.037 0.126 0.000 0.631 273 A CB -0.836 18.228 19.000 0.107 0.000 0.822 273 A HN 0.560 nan 8.150 nan 0.000 0.447 274 K N -1.996 118.468 120.400 0.108 0.000 2.148 274 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 274 K C 1.869 178.531 176.600 0.104 0.000 1.050 274 K CA 1.486 57.825 56.287 0.087 0.000 0.942 274 K CB -0.297 32.246 32.500 0.073 0.000 0.724 274 K HN 0.629 nan 8.250 nan 0.000 0.446 275 Y N 0.653 120.963 120.300 0.017 0.000 2.145 275 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 275 Y C 1.990 177.893 175.900 0.006 0.000 1.145 275 Y CA 1.682 59.787 58.100 0.008 0.000 1.148 275 Y CB -0.298 38.166 38.460 0.007 0.000 0.981 275 Y HN 0.110 nan 8.280 nan 0.000 0.507 276 A N 0.195 123.079 122.820 0.106 0.000 1.908 276 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 276 A C 2.162 179.709 177.584 -0.062 0.000 1.181 276 A CA 1.867 53.907 52.037 0.006 0.000 0.627 276 A CB -1.221 17.838 19.000 0.098 0.000 0.818 276 A HN 0.561 nan 8.150 nan 0.000 0.445 277 L N -0.317 120.894 121.223 -0.020 0.000 2.093 277 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 277 L C 2.129 178.956 176.870 -0.072 0.000 1.085 277 L CA 2.260 57.081 54.840 -0.031 0.000 0.755 277 L CB -0.432 41.629 42.059 0.003 0.000 0.904 277 L HN 0.504 nan 8.230 nan 0.000 0.435 278 E N -0.886 119.255 120.200 -0.098 0.000 2.170 278 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 278 E C 1.040 177.539 176.600 -0.168 0.000 0.981 278 E CA 0.696 57.030 56.400 -0.110 0.000 0.830 278 E CB 0.056 29.707 29.700 -0.080 0.000 0.775 278 E HN 0.569 nan 8.360 nan 0.000 0.470 279 N N 0.603 119.128 118.700 -0.290 0.000 2.268 279 N HA 0.048 4.788 4.740 -0.000 0.000 0.204 279 N C -0.258 175.135 175.510 -0.195 0.000 1.124 279 N CA 0.210 53.084 53.050 -0.292 0.000 0.838 279 N CB 0.737 38.923 38.487 -0.502 0.000 0.994 279 N HN -0.022 nan 8.380 nan 0.000 0.489 280 K N -0.054 120.258 120.400 -0.147 0.000 3.423 280 K HA -0.094 4.226 4.320 -0.000 0.000 0.306 280 K C 0.863 177.430 176.600 -0.054 0.000 1.331 280 K CA 0.144 56.377 56.287 -0.089 0.000 0.905 280 K CB -1.568 30.883 32.500 -0.081 0.000 1.332 280 K HN 0.146 nan 8.250 nan 0.000 0.473 281 L N -0.620 120.571 121.223 -0.053 0.000 2.362 281 L HA 0.005 4.345 4.340 -0.000 0.000 0.219 281 L C 0.988 177.909 176.870 0.085 0.000 1.134 281 L CA 0.810 55.674 54.840 0.039 0.000 0.807 281 L CB -0.292 41.726 42.059 -0.068 0.000 0.927 281 L HN 0.064 nan 8.230 nan 0.000 0.447 282 V N -0.930 118.991 119.914 0.011 0.000 3.147 282 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 282 V C -0.485 175.583 176.094 -0.044 0.000 1.209 282 V CA -0.575 61.733 62.300 0.012 0.000 1.023 282 V CB 2.943 34.802 31.823 0.060 0.000 1.059 282 V HN -0.010 nan 8.190 nan 0.000 0.435 283 D N 1.381 121.725 120.400 -0.095 0.000 2.454 283 D HA 0.456 5.096 4.640 -0.000 0.000 0.219 283 D C 0.172 176.359 176.300 -0.189 0.000 1.081 283 D CA 0.898 54.802 54.000 -0.159 0.000 0.867 283 D CB 1.835 42.495 40.800 -0.234 0.000 1.054 283 D HN 0.642 nan 8.370 nan 0.000 0.500 284 A N 0.799 123.509 122.820 -0.183 0.000 2.577 284 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 284 A C -1.481 176.165 177.584 0.104 0.000 1.060 284 A CA -0.634 51.349 52.037 -0.090 0.000 0.697 284 A CB 0.897 19.764 19.000 -0.220 0.000 1.281 284 A HN 0.023 nan 8.150 nan 0.000 0.402 285 L N 1.260 122.570 121.223 0.145 0.000 2.307 285 L HA 0.866 5.206 4.340 -0.000 0.000 0.282 285 L C 0.409 177.410 176.870 0.219 0.000 1.051 285 L CA -0.265 54.685 54.840 0.184 0.000 0.804 285 L CB 1.610 43.743 42.059 0.122 0.000 1.197 285 L HN 1.143 nan 8.230 nan 0.000 0.431 286 A N 1.407 124.359 122.820 0.219 0.000 2.586 286 A HA 0.535 4.854 4.320 -0.000 0.000 0.296 286 A C -0.508 177.138 177.584 0.103 0.000 1.040 286 A CA -0.442 51.693 52.037 0.164 0.000 0.701 286 A CB 1.287 20.409 19.000 0.203 0.000 1.277 286 A HN 0.681 nan 8.150 nan 0.000 0.413 287 S N 0.570 116.305 115.700 0.058 0.000 2.624 287 S HA 0.467 4.937 4.470 -0.000 0.000 0.263 287 S C 1.513 176.117 174.600 0.007 0.000 1.287 287 S CA 0.611 58.834 58.200 0.038 0.000 0.990 287 S CB 1.270 64.488 63.200 0.031 0.000 0.950 287 S HN 2.092 nan 8.310 nan 0.000 0.561 288 S N 1.484 117.190 115.700 0.011 0.000 2.389 288 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 288 S C 1.995 176.590 174.600 -0.008 0.000 1.052 288 S CA 1.899 60.099 58.200 0.000 0.000 1.053 288 S CB -1.327 61.883 63.200 0.017 0.000 0.886 288 S HN 1.102 nan 8.310 nan 0.000 0.456 289 A N 0.698 123.521 122.820 0.004 0.000 1.968 289 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 289 A C 1.953 179.531 177.584 -0.011 0.000 1.169 289 A CA 1.342 53.386 52.037 0.012 0.000 0.638 289 A CB -0.517 18.493 19.000 0.017 0.000 0.812 289 A HN 0.781 nan 8.150 nan 0.000 0.446 290 E N 0.017 120.202 120.200 -0.026 0.000 2.076 290 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 290 E C 1.771 178.294 176.600 -0.129 0.000 0.979 290 E CA 0.951 57.328 56.400 -0.039 0.000 0.807 290 E CB -0.335 29.367 29.700 0.002 0.000 0.761 290 E HN 0.647 nan 8.360 nan 0.000 0.454 291 I N 1.701 122.136 120.570 -0.225 0.000 2.194 291 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 291 I C 2.603 178.516 176.117 -0.340 0.000 1.093 291 I CA 1.362 62.362 61.300 -0.498 0.000 1.355 291 I CB -0.315 37.412 38.000 -0.455 0.000 1.046 291 I HN 0.160 nan 8.210 nan 0.000 0.413 292 E N 1.023 121.159 120.200 -0.107 0.000 2.023 292 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 292 E C 2.217 178.848 176.600 0.051 0.000 1.003 292 E CA 1.737 58.176 56.400 0.065 0.000 0.809 292 E CB -0.040 29.747 29.700 0.144 0.000 0.755 292 E HN 0.309 nan 8.360 nan 0.000 0.449 293 K N 0.002 120.402 120.400 0.001 0.000 2.044 293 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 293 K C 1.887 178.466 176.600 -0.035 0.000 1.049 293 K CA 1.629 57.915 56.287 -0.003 0.000 0.927 293 K CB -0.170 32.315 32.500 -0.024 0.000 0.713 293 K HN 0.127 nan 8.250 nan 0.000 0.443 294 A N 0.357 123.101 122.820 -0.127 0.000 2.016 294 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 294 A C 1.952 179.385 177.584 -0.252 0.000 1.162 294 A CA 0.730 52.676 52.037 -0.151 0.000 0.662 294 A CB -0.273 18.659 19.000 -0.113 0.000 0.812 294 A HN 0.295 nan 8.150 nan 0.000 0.450 295 L N -0.502 120.514 121.223 -0.344 0.000 2.240 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 295 L C 2.839 179.666 176.870 -0.072 0.000 1.106 295 L CA 1.644 56.274 54.840 -0.350 0.000 0.793 295 L CB -0.572 41.042 42.059 -0.741 0.000 0.927 295 L HN 0.595 nan 8.230 nan 0.000 0.446 296 T N -1.405 113.206 114.554 0.095 0.000 3.014 296 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 296 T C 1.874 176.682 174.700 0.180 0.000 1.078 296 T CA 0.991 63.275 62.100 0.307 0.000 1.135 296 T CB 0.100 69.300 68.868 0.554 0.000 0.895 296 T HN 0.214 nan 8.240 nan 0.000 0.480 297 K N 0.579 121.015 120.400 0.060 0.000 2.057 297 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 297 K C 2.279 178.864 176.600 -0.025 0.000 1.049 297 K CA 1.761 58.060 56.287 0.020 0.000 0.931 297 K CB -0.216 32.278 32.500 -0.009 0.000 0.714 297 K HN 0.320 nan 8.250 nan 0.000 0.440 298 E N -0.800 119.324 120.200 -0.126 0.000 2.158 298 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 298 E C 0.469 176.810 176.600 -0.432 0.000 0.982 298 E CA 1.033 57.227 56.400 -0.343 0.000 0.823 298 E CB 0.169 29.500 29.700 -0.615 0.000 0.766 298 E HN 0.427 nan 8.360 nan 0.000 0.468 299 F N -1.079 118.913 119.950 0.070 0.000 2.729 299 F HA 0.440 4.967 4.527 -0.000 0.000 0.315 299 F C 0.954 176.842 175.800 0.146 0.000 1.102 299 F CA 0.210 58.278 58.000 0.113 0.000 1.204 299 F CB 0.908 39.982 39.000 0.124 0.000 1.052 299 F HN 0.098 nan 8.300 nan 0.000 0.551 300 G N 0.618 109.585 108.800 0.279 0.000 2.750 300 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.228 300 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.228 300 G C -1.184 173.944 174.900 0.380 0.000 1.367 300 G CA -0.386 44.880 45.100 0.277 0.000 0.871 300 G HN 0.339 nan 8.290 nan 0.000 0.560 301 W N 0.506 121.884 121.300 0.131 0.000 2.957 301 W HA 0.648 5.308 4.660 -0.000 0.000 0.336 301 W C -0.225 176.339 176.519 0.076 0.000 1.087 301 W CA -0.281 57.132 57.345 0.114 0.000 1.235 301 W CB 1.939 31.451 29.460 0.086 0.000 1.399 301 W HN 1.126 nan 8.180 nan 0.000 0.480 302 S N 5.685 121.002 115.700 -0.639 0.000 2.415 302 S HA 0.122 4.592 4.470 -0.000 0.000 0.313 302 S C 1.137 175.518 174.600 -0.366 0.000 1.067 302 S CA -0.317 57.652 58.200 -0.385 0.000 1.099 302 S CB 0.563 63.551 63.200 -0.353 0.000 0.991 302 S HN 0.459 nan 8.310 nan 0.000 0.491 303 K N 3.089 123.514 120.400 0.042 0.000 2.189 303 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 303 K C 1.696 178.326 176.600 0.050 0.000 1.046 303 K CA 1.983 58.381 56.287 0.184 0.000 0.928 303 K CB -0.983 31.613 32.500 0.159 0.000 0.720 303 K HN 0.676 nan 8.250 nan 0.000 0.458 304 T N 0.636 115.165 114.554 -0.043 0.000 2.978 304 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 304 T C 1.105 175.744 174.700 -0.101 0.000 1.063 304 T CA 1.004 63.073 62.100 -0.052 0.000 1.140 304 T CB 0.041 68.880 68.868 -0.048 0.000 0.886 304 T HN 0.112 nan 8.240 nan 0.000 0.470 305 D N 0.480 120.758 120.400 -0.203 0.000 2.389 305 D HA 0.158 4.798 4.640 -0.000 0.000 0.206 305 D C 0.169 176.286 176.300 -0.305 0.000 1.055 305 D CA 0.083 53.938 54.000 -0.242 0.000 0.856 305 D CB 0.081 40.705 40.800 -0.294 0.000 0.957 305 D HN 0.248 nan 8.370 nan 0.000 0.509 306 K N 1.067 121.231 120.400 -0.393 0.000 4.007 306 K HA -0.190 4.130 4.320 -0.000 0.000 0.279 306 K C -0.524 175.640 176.600 -0.726 0.000 0.919 306 K CA 0.328 56.413 56.287 -0.336 0.000 0.800 306 K CB -1.008 31.558 32.500 0.110 0.000 1.572 306 K HN 0.138 nan 8.250 nan 0.000 0.443 307 N N -0.219 117.472 118.700 -1.681 0.000 4.046 307 N HA 0.055 4.795 4.740 -0.000 0.000 0.217 307 N C -1.115 173.723 175.510 -1.120 0.000 1.317 307 N CA -0.841 51.522 53.050 -1.146 0.000 0.871 307 N CB 0.560 38.670 38.487 -0.629 0.000 1.461 307 N HN 0.159 nan 8.380 nan 0.000 0.489 308 Y N 0.580 120.687 120.300 -0.322 0.000 2.607 308 Y HA 0.298 4.848 4.550 -0.000 0.000 0.348 308 Y C 0.659 176.472 175.900 -0.145 0.000 1.261 308 Y CA -0.273 57.787 58.100 -0.067 0.000 1.480 308 Y CB 0.255 38.797 38.460 0.137 0.000 1.358 308 Y HN 0.170 nan 8.280 nan 0.000 0.630 309 R N 2.435 123.059 120.500 0.206 0.000 2.399 309 R HA 0.553 4.893 4.340 -0.000 0.000 0.324 309 R C -0.745 175.606 176.300 0.085 0.000 1.030 309 R CA 0.527 56.674 56.100 0.079 0.000 0.984 309 R CB -0.276 30.106 30.300 0.135 0.000 0.961 309 R HN 0.844 nan 8.270 nan 0.000 0.433 310 A N 3.751 126.524 122.820 -0.079 0.000 2.594 310 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 310 A C -1.365 176.155 177.584 -0.106 0.000 1.056 310 A CA -0.759 51.219 52.037 -0.100 0.000 0.693 310 A CB 1.381 20.318 19.000 -0.105 0.000 1.278 310 A HN 0.700 nan 8.150 nan 0.000 0.408 311 I N 0.940 121.471 120.570 -0.065 0.000 2.603 311 I HA 0.681 4.851 4.170 -0.000 0.000 0.300 311 I C 0.331 176.440 176.117 -0.014 0.000 1.017 311 I CA -0.392 60.895 61.300 -0.021 0.000 1.098 311 I CB 2.027 40.061 38.000 0.056 0.000 1.279 311 I HN 0.683 nan 8.210 nan 0.000 0.437 312 S N 4.382 120.099 115.700 0.029 0.000 2.562 312 S HA 0.130 4.600 4.470 -0.000 0.000 0.275 312 S C 0.849 175.504 174.600 0.091 0.000 1.281 312 S CA -0.198 58.046 58.200 0.073 0.000 1.045 312 S CB 0.623 63.905 63.200 0.137 0.000 0.962 312 S HN 0.658 nan 8.310 nan 0.000 0.503 313 Y N 5.726 125.974 120.300 -0.088 0.000 2.096 313 Y HA -0.318 4.231 4.550 -0.000 0.000 0.278 313 Y C 1.209 177.025 175.900 -0.141 0.000 1.192 313 Y CA 2.380 60.368 58.100 -0.186 0.000 1.143 313 Y CB -0.901 37.328 38.460 -0.386 0.000 0.963 313 Y HN 0.887 nan 8.280 nan 0.000 0.505 314 Y N 0.534 120.710 120.300 -0.205 0.000 2.333 314 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 314 Y C 2.052 177.843 175.900 -0.182 0.000 1.144 314 Y CA 1.566 59.489 58.100 -0.295 0.000 1.228 314 Y CB -0.334 38.057 38.460 -0.116 0.000 0.985 314 Y HN 0.260 nan 8.280 nan 0.000 0.542 315 D N -2.056 118.376 120.400 0.053 0.000 2.367 315 D HA -0.076 4.564 4.640 -0.000 0.000 0.207 315 D C -0.109 176.212 176.300 0.035 0.000 1.034 315 D CA 0.079 54.098 54.000 0.031 0.000 0.861 315 D CB -0.364 40.460 40.800 0.041 0.000 0.943 315 D HN 0.226 nan 8.370 nan 0.000 0.515 316 Y N 2.660 122.906 120.300 -0.091 0.000 2.569 316 Y HA 0.264 4.814 4.550 -0.000 0.000 0.332 316 Y C 0.222 176.079 175.900 -0.073 0.000 1.120 316 Y CA -1.263 56.798 58.100 -0.064 0.000 1.416 316 Y CB 0.447 38.884 38.460 -0.037 0.000 1.210 316 Y HN -0.111 nan 8.280 nan 0.000 0.528 317 A N 8.096 130.608 122.820 -0.514 0.000 2.545 317 A HA 0.244 4.564 4.320 -0.000 0.000 0.297 317 A C -0.562 176.695 177.584 -0.545 0.000 1.340 317 A CA -0.527 51.256 52.037 -0.424 0.000 1.016 317 A CB -1.014 17.805 19.000 -0.301 0.000 1.122 317 A HN 0.778 nan 8.150 nan 0.000 0.537 318 L N 2.925 123.961 121.223 -0.311 0.000 2.385 318 L HA 0.257 4.597 4.340 -0.000 0.000 0.281 318 L C 0.441 177.244 176.870 -0.113 0.000 1.106 318 L CA 0.127 54.870 54.840 -0.162 0.000 0.856 318 L CB 0.020 42.071 42.059 -0.013 0.000 1.186 318 L HN 0.579 nan 8.230 nan 0.000 0.453 319 K N 2.691 123.032 120.400 -0.097 0.000 2.469 319 K HA 0.112 4.432 4.320 -0.000 0.000 0.274 319 K C -0.104 176.481 176.600 -0.025 0.000 0.983 319 K CA 0.604 56.856 56.287 -0.059 0.000 0.974 319 K CB 0.258 32.735 32.500 -0.038 0.000 0.913 319 K HN 0.742 nan 8.250 nan 0.000 0.493 320 T N 3.356 117.888 114.554 -0.037 0.000 2.728 320 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 320 T C -2.113 172.561 174.700 -0.043 0.000 0.940 320 T CA -1.859 60.221 62.100 -0.034 0.000 1.013 320 T CB 0.637 69.472 68.868 -0.055 0.000 0.912 320 T HN 0.346 nan 8.240 nan 0.000 0.484 321 P HA 0.336 nan 4.420 nan 0.000 0.267 321 P C -0.017 177.218 177.300 -0.108 0.000 1.201 321 P CA -0.452 62.638 63.100 -0.016 0.000 0.775 321 P CB 0.193 31.929 31.700 0.059 0.000 0.854 322 A N 1.718 124.485 122.820 -0.089 0.000 2.466 322 A HA 0.116 4.436 4.320 -0.000 0.000 0.238 322 A C -0.260 177.137 177.584 -0.312 0.000 1.074 322 A CA -0.183 51.769 52.037 -0.142 0.000 0.774 322 A CB -0.308 18.654 19.000 -0.062 0.000 1.015 322 A HN 0.587 nan 8.150 nan 0.000 0.498 323 D N 1.676 121.853 120.400 -0.372 0.000 2.468 323 D HA 0.373 5.013 4.640 -0.000 0.000 0.218 323 D C 0.558 176.792 176.300 -0.110 0.000 1.155 323 D CA 0.160 53.802 54.000 -0.597 0.000 0.924 323 D CB 0.506 40.996 40.800 -0.515 0.000 1.029 323 D HN 0.538 nan 8.370 nan 0.000 0.515 324 T N 0.588 115.257 114.554 0.192 0.000 2.625 324 T HA 0.268 4.618 4.350 -0.000 0.000 0.357 324 T C 1.279 176.336 174.700 0.594 0.000 1.053 324 T CA -0.514 61.840 62.100 0.425 0.000 1.037 324 T CB 0.360 69.493 68.868 0.441 0.000 1.123 324 T HN 0.430 nan 8.240 nan 0.000 0.520 325 G N 0.563 109.559 108.800 0.328 0.000 4.928 325 G HA2 0.491 4.451 3.960 -0.000 0.000 0.321 325 G HA3 0.491 4.451 3.960 -0.000 0.000 0.321 325 G C -1.077 173.847 174.900 0.040 0.000 1.455 325 G CA -0.294 44.944 45.100 0.230 0.000 1.081 325 G HN 0.536 nan 8.290 nan 0.000 0.569 326 D N 0.257 120.564 120.400 -0.154 0.000 2.521 326 D HA 0.279 4.919 4.640 -0.000 0.000 0.195 326 D C -0.694 175.120 176.300 -0.809 0.000 1.286 326 D CA -0.230 53.564 54.000 -0.343 0.000 0.854 326 D CB 1.436 42.111 40.800 -0.209 0.000 1.723 326 D HN 0.301 nan 8.370 nan 0.000 0.550 327 S N 1.242 116.461 115.700 -0.802 0.000 2.548 327 S HA 0.777 5.247 4.470 -0.000 0.000 0.286 327 S C -0.234 174.056 174.600 -0.518 0.000 1.098 327 S CA -0.831 56.725 58.200 -1.073 0.000 0.930 327 S CB 1.752 64.032 63.200 -1.533 0.000 1.070 327 S HN 0.346 nan 8.310 nan 0.000 0.480 328 I N 1.807 122.136 120.570 -0.401 0.000 2.354 328 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 328 I C 0.621 176.716 176.117 -0.037 0.000 0.989 328 I CA -0.605 60.585 61.300 -0.184 0.000 1.188 328 I CB 1.625 39.528 38.000 -0.161 0.000 1.342 328 I HN 0.914 nan 8.210 nan 0.000 0.457 329 G N 5.749 114.565 108.800 0.026 0.000 2.335 329 G HA2 0.539 4.499 3.960 -0.000 0.000 0.316 329 G HA3 0.539 4.499 3.960 -0.000 0.000 0.316 329 G C -0.739 174.249 174.900 0.147 0.000 1.129 329 G CA -0.298 44.905 45.100 0.170 0.000 0.899 329 G HN 0.344 nan 8.290 nan 0.000 0.448 330 V N 3.074 123.074 119.914 0.142 0.000 2.370 330 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 330 V C -0.054 175.966 176.094 -0.123 0.000 1.029 330 V CA -0.549 61.704 62.300 -0.079 0.000 0.870 330 V CB 1.316 33.012 31.823 -0.211 0.000 0.984 330 V HN 0.504 nan 8.190 nan 0.000 0.451 331 V N 5.442 125.225 119.914 -0.219 0.000 2.555 331 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 331 V C -0.643 175.277 176.094 -0.289 0.000 1.038 331 V CA -0.614 61.589 62.300 -0.163 0.000 0.887 331 V CB 1.859 33.618 31.823 -0.107 0.000 0.991 331 V HN 0.669 nan 8.190 nan 0.000 0.434 332 F N 2.559 122.561 119.950 0.085 0.000 2.404 332 F HA 0.631 5.158 4.527 -0.000 0.000 0.354 332 F C 0.670 176.509 175.800 0.066 0.000 1.122 332 F CA -0.519 57.526 58.000 0.075 0.000 1.080 332 F CB 1.602 40.648 39.000 0.078 0.000 1.131 332 F HN 0.540 nan 8.300 nan 0.000 0.471 333 A N 3.551 126.515 122.820 0.241 0.000 3.095 333 A HA 0.292 4.612 4.320 -0.000 0.000 0.301 333 A C -0.375 177.313 177.584 0.172 0.000 1.432 333 A CA -0.450 51.687 52.037 0.166 0.000 1.140 333 A CB -0.569 18.502 19.000 0.118 0.000 1.174 333 A HN 0.594 nan 8.150 nan 0.000 0.546 334 N N 1.257 120.059 118.700 0.171 0.000 2.469 334 N HA 0.587 5.327 4.740 -0.000 0.000 0.253 334 N C 0.304 175.860 175.510 0.077 0.000 0.970 334 N CA 1.236 54.359 53.050 0.122 0.000 0.940 334 N CB 1.067 39.610 38.487 0.094 0.000 1.128 334 N HN 1.018 nan 8.380 nan 0.000 0.503 335 G N 1.240 110.079 108.800 0.066 0.000 2.373 335 G HA2 0.285 4.245 3.960 -0.000 0.000 0.634 335 G HA3 0.285 4.245 3.960 -0.000 0.000 0.634 335 G C -1.050 173.877 174.900 0.045 0.000 1.267 335 G CA -0.442 44.686 45.100 0.047 0.000 1.008 335 G HN 0.713 nan 8.290 nan 0.000 0.497 336 A N -0.340 122.502 122.820 0.035 0.000 2.407 336 A HA 0.652 4.972 4.320 -0.000 0.000 0.248 336 A C 0.914 178.510 177.584 0.020 0.000 1.082 336 A CA -0.015 52.040 52.037 0.031 0.000 0.785 336 A CB 0.003 19.020 19.000 0.029 0.000 1.020 336 A HN 1.041 nan 8.150 nan 0.000 0.489 340 G N 1.552 110.337 108.800 -0.025 0.000 2.611 340 G HA2 0.161 4.121 3.960 -0.000 0.000 0.147 340 G HA3 0.161 4.121 3.960 -0.000 0.000 0.147 340 G C 0.368 175.262 174.900 -0.010 0.000 1.798 340 G CA 0.675 45.766 45.100 -0.016 0.000 0.973 340 G HN 0.282 nan 8.290 nan 0.000 0.416 341 E N -0.915 119.284 120.200 -0.002 0.000 2.433 341 E HA 0.436 4.785 4.350 -0.000 0.000 0.273 341 E C -1.096 175.511 176.600 0.011 0.000 0.950 341 E CA -0.960 55.443 56.400 0.005 0.000 0.796 341 E CB 1.258 30.963 29.700 0.008 0.000 1.330 341 E HN 0.200 nan 8.360 nan 0.000 0.455 342 E N 0.665 120.877 120.200 0.021 0.000 3.471 342 E HA -0.131 4.219 4.350 -0.000 0.000 0.240 342 E C -1.190 175.422 176.600 0.020 0.000 0.916 342 E CA 0.989 57.404 56.400 0.027 0.000 0.943 342 E CB -0.114 29.609 29.700 0.037 0.000 0.889 342 E HN 0.477 nan 8.360 nan 0.000 0.575 343 T N 3.287 117.851 114.554 0.017 0.000 2.906 343 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 343 T C -0.179 174.529 174.700 0.014 0.000 1.075 343 T CA -0.018 62.090 62.100 0.013 0.000 1.005 343 T CB 1.052 69.925 68.868 0.008 0.000 1.136 343 T HN 0.695 nan 8.240 nan 0.000 0.498 344 Q N 0.948 120.756 119.800 0.012 0.000 2.049 344 Q HA -0.222 4.118 4.340 -0.000 0.000 0.409 344 Q C 0.986 176.994 176.000 0.013 0.000 0.726 344 Q CA 2.507 58.317 55.803 0.011 0.000 0.896 344 Q CB -1.560 27.184 28.738 0.011 0.000 3.134 344 Q HN 0.967 nan 8.270 nan 0.000 0.836 345 G N 0.133 108.941 108.800 0.014 0.000 4.331 345 G HA2 0.483 4.443 3.960 -0.000 0.000 0.299 345 G HA3 0.483 4.443 3.960 -0.000 0.000 0.299 345 G C -0.669 174.244 174.900 0.020 0.000 1.158 345 G CA 0.056 45.165 45.100 0.016 0.000 0.916 345 G HN 0.286 nan 8.290 nan 0.000 0.553 346 N N -1.016 117.697 118.700 0.021 0.000 2.530 346 N HA 0.592 5.332 4.740 -0.000 0.000 0.283 346 N C -0.882 174.646 175.510 0.030 0.000 1.238 346 N CA -0.669 52.395 53.050 0.024 0.000 0.971 346 N CB 2.274 40.771 38.487 0.017 0.000 1.195 346 N HN -0.104 nan 8.380 nan 0.000 0.583 347 V N 0.014 119.945 119.914 0.030 0.000 2.427 347 V HA 0.606 4.725 4.120 -0.000 0.000 0.286 347 V C 0.072 176.176 176.094 0.017 0.000 1.034 347 V CA -0.331 61.990 62.300 0.034 0.000 0.893 347 V CB 1.143 32.992 31.823 0.043 0.000 0.982 347 V HN 0.757 nan 8.190 nan 0.000 0.452 348 G N 3.460 112.272 108.800 0.019 0.000 2.384 348 G HA2 0.475 4.435 3.960 -0.000 0.000 0.316 348 G HA3 0.475 4.435 3.960 -0.000 0.000 0.316 348 G C 0.972 175.872 174.900 0.000 0.000 1.160 348 G CA 0.250 45.353 45.100 0.005 0.000 0.936 348 G HN 1.019 nan 8.290 nan 0.000 0.455 349 G N 2.932 111.722 108.800 -0.016 0.000 2.766 349 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.222 349 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.222 349 G C 1.270 176.160 174.900 -0.015 0.000 1.225 349 G CA 1.663 46.748 45.100 -0.024 0.000 0.784 349 G HN 0.535 nan 8.290 nan 0.000 0.631 350 D N -0.203 120.189 120.400 -0.014 0.000 2.158 350 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 350 D C 2.709 179.007 176.300 -0.003 0.000 0.995 350 D CA 1.633 55.627 54.000 -0.010 0.000 0.846 350 D CB -0.702 40.093 40.800 -0.009 0.000 0.941 350 D HN 0.369 nan 8.370 nan 0.000 0.456 351 T N -0.444 114.114 114.554 0.007 0.000 2.896 351 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 351 T C 2.026 176.734 174.700 0.014 0.000 1.050 351 T CA 1.302 63.413 62.100 0.019 0.000 1.140 351 T CB -0.287 68.601 68.868 0.035 0.000 0.877 351 T HN 0.132 nan 8.240 nan 0.000 0.457 352 T N 2.022 116.582 114.554 0.010 0.000 2.770 352 T HA 0.103 4.453 4.350 -0.000 0.000 0.258 352 T C 2.491 177.169 174.700 -0.036 0.000 1.039 352 T CA 0.982 63.083 62.100 0.001 0.000 1.143 352 T CB -0.604 68.275 68.868 0.018 0.000 0.866 352 T HN 0.378 nan 8.240 nan 0.000 0.428 353 A N 1.644 124.447 122.820 -0.029 0.000 1.940 353 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 353 A C 2.558 180.109 177.584 -0.056 0.000 1.190 353 A CA 2.227 54.240 52.037 -0.039 0.000 0.647 353 A CB -1.098 17.886 19.000 -0.027 0.000 0.821 353 A HN 0.538 nan 8.150 nan 0.000 0.457 354 A N -1.331 121.462 122.820 -0.044 0.000 1.968 354 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 354 A C 2.103 179.633 177.584 -0.089 0.000 1.169 354 A CA 1.482 53.493 52.037 -0.043 0.000 0.638 354 A CB -0.412 18.581 19.000 -0.010 0.000 0.812 354 A HN 0.670 nan 8.150 nan 0.000 0.446 355 Q N -0.286 119.437 119.800 -0.128 0.000 1.990 355 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 355 Q C 1.994 177.690 176.000 -0.506 0.000 0.980 355 Q CA 1.605 57.211 55.803 -0.329 0.000 0.832 355 Q CB -0.378 28.220 28.738 -0.234 0.000 0.897 355 Q HN 0.699 nan 8.270 nan 0.000 0.427 356 I N 0.658 121.041 120.570 -0.312 0.000 2.145 356 I HA -0.387 3.783 4.170 -0.000 0.000 0.244 356 I C 2.660 178.663 176.117 -0.190 0.000 1.075 356 I CA 1.566 62.722 61.300 -0.240 0.000 1.332 356 I CB -0.348 37.572 38.000 -0.132 0.000 1.033 356 I HN 0.190 nan 8.210 nan 0.000 0.410 357 R N 0.885 121.302 120.500 -0.139 0.000 2.073 357 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 357 R C 2.019 178.269 176.300 -0.083 0.000 1.134 357 R CA 2.068 58.116 56.100 -0.087 0.000 0.952 357 R CB -0.263 30.004 30.300 -0.054 0.000 0.850 357 R HN 0.218 nan 8.270 nan 0.000 0.433 358 D N 0.144 120.484 120.400 -0.100 0.000 2.133 358 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 358 D C 1.700 177.994 176.300 -0.010 0.000 1.001 358 D CA 1.899 55.881 54.000 -0.029 0.000 0.844 358 D CB -0.286 40.536 40.800 0.037 0.000 0.944 358 D HN 0.445 nan 8.370 nan 0.000 0.447 359 A N 0.520 123.260 122.820 -0.133 0.000 1.858 359 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 359 A C 2.161 179.730 177.584 -0.024 0.000 1.190 359 A CA 2.103 54.116 52.037 -0.040 0.000 0.617 359 A CB -0.715 18.186 19.000 -0.165 0.000 0.827 359 A HN 0.249 nan 8.150 nan 0.000 0.443 360 R N -0.453 120.011 120.500 -0.060 0.000 2.185 360 R HA -0.128 4.212 4.340 -0.000 0.000 0.247 360 R C 1.436 177.722 176.300 -0.023 0.000 1.159 360 R CA 2.000 58.074 56.100 -0.043 0.000 0.988 360 R CB -0.355 29.915 30.300 -0.050 0.000 0.871 360 R HN 0.521 nan 8.270 nan 0.000 0.458 361 L N -0.435 120.781 121.223 -0.011 0.000 2.575 361 L HA 0.148 4.488 4.340 -0.000 0.000 0.228 361 L C 0.348 177.226 176.870 0.014 0.000 1.075 361 L CA -0.338 54.502 54.840 -0.000 0.000 0.867 361 L CB 0.085 42.146 42.059 0.003 0.000 1.097 361 L HN 0.171 nan 8.230 nan 0.000 0.485 362 D N 1.884 122.302 120.400 0.029 0.000 2.343 362 D HA 0.046 4.686 4.640 -0.000 0.000 0.255 362 D C -1.526 174.786 176.300 0.020 0.000 1.187 362 D CA -1.905 52.121 54.000 0.043 0.000 0.875 362 D CB 1.607 42.458 40.800 0.084 0.000 1.136 362 D HN -0.034 nan 8.370 nan 0.000 0.469 363 P HA -0.115 nan 4.420 nan 0.000 0.223 363 P C 0.937 178.228 177.300 -0.016 0.000 1.151 363 P CA 0.813 63.912 63.100 -0.002 0.000 0.787 363 P CB 0.486 32.188 31.700 0.004 0.000 0.788 364 K N -0.203 120.194 120.400 -0.005 0.000 2.103 364 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 364 K C 0.721 177.246 176.600 -0.125 0.000 1.048 364 K CA 0.617 56.877 56.287 -0.045 0.000 0.930 364 K CB -0.455 32.049 32.500 0.007 0.000 0.716 364 K HN 0.019 nan 8.250 nan 0.000 0.444 365 V N 2.715 122.578 119.914 -0.085 0.000 2.446 365 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 365 V C 0.911 176.945 176.094 -0.100 0.000 1.030 365 V CA 0.446 62.683 62.300 -0.105 0.000 1.033 365 V CB 1.116 32.930 31.823 -0.016 0.000 0.993 365 V HN 0.189 nan 8.190 nan 0.000 0.477 366 K N 3.378 123.694 120.400 -0.140 0.000 2.335 366 K HA 0.459 4.779 4.320 -0.000 0.000 0.195 366 K C 0.446 176.988 176.600 -0.097 0.000 1.058 366 K CA 0.746 56.962 56.287 -0.118 0.000 0.988 366 K CB 0.908 33.322 32.500 -0.144 0.000 0.880 366 K HN 0.725 nan 8.250 nan 0.000 0.513 367 A N 0.480 123.240 122.820 -0.100 0.000 2.593 367 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 367 A C -1.373 176.173 177.584 -0.062 0.000 1.126 367 A CA -0.678 51.313 52.037 -0.078 0.000 0.695 367 A CB 1.183 20.132 19.000 -0.085 0.000 1.290 367 A HN 0.039 nan 8.150 nan 0.000 0.414 368 I N 0.577 121.118 120.570 -0.050 0.000 2.465 368 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 368 I C -1.004 175.091 176.117 -0.038 0.000 1.014 368 I CA -0.974 60.302 61.300 -0.040 0.000 1.093 368 I CB 2.195 40.165 38.000 -0.049 0.000 1.267 368 I HN 0.287 nan 8.210 nan 0.000 0.431 369 V N 6.648 126.541 119.914 -0.035 0.000 2.311 369 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 369 V C -0.142 175.921 176.094 -0.051 0.000 1.022 369 V CA -0.628 61.651 62.300 -0.035 0.000 0.830 369 V CB 1.415 33.211 31.823 -0.044 0.000 1.012 369 V HN 0.420 nan 8.190 nan 0.000 0.452 370 L N 5.968 127.172 121.223 -0.031 0.000 2.407 370 L HA 0.408 4.748 4.340 -0.000 0.000 0.282 370 L C 0.424 177.298 176.870 0.007 0.000 1.110 370 L CA 0.079 54.901 54.840 -0.030 0.000 0.863 370 L CB 0.349 42.405 42.059 -0.005 0.000 1.207 370 L HN 0.658 nan 8.230 nan 0.000 0.454 371 R N 4.194 124.672 120.500 -0.036 0.000 2.216 371 R HA 0.498 4.838 4.340 -0.000 0.000 0.332 371 R C -1.539 174.865 176.300 0.173 0.000 1.056 371 R CA -0.236 55.915 56.100 0.086 0.000 0.901 371 R CB 0.507 30.826 30.300 0.032 0.000 1.039 371 R HN 0.459 nan 8.270 nan 0.000 0.456 372 V N 5.404 125.422 119.914 0.173 0.000 2.409 372 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 372 V C -0.512 175.679 176.094 0.162 0.000 1.020 372 V CA -0.836 61.561 62.300 0.163 0.000 0.848 372 V CB 1.457 33.360 31.823 0.133 0.000 0.990 372 V HN 0.766 nan 8.190 nan 0.000 0.430 373 N N 2.847 121.640 118.700 0.156 0.000 2.762 373 N HA 0.378 5.118 4.740 -0.000 0.000 0.252 373 N C -1.075 174.492 175.510 0.094 0.000 1.269 373 N CA 0.083 53.203 53.050 0.117 0.000 0.799 373 N CB 1.486 40.040 38.487 0.111 0.000 1.173 373 N HN 0.674 nan 8.380 nan 0.000 0.516 374 S N 2.359 118.112 115.700 0.089 0.000 2.575 374 S HA 0.564 5.034 4.470 -0.000 0.000 0.278 374 S C -2.196 172.447 174.600 0.071 0.000 1.139 374 S CA -1.283 56.965 58.200 0.079 0.000 0.954 374 S CB 1.480 64.733 63.200 0.089 0.000 1.054 374 S HN 0.284 nan 8.310 nan 0.000 0.483 375 P HA 0.284 nan 4.420 nan 0.000 0.236 375 P C 0.844 178.195 177.300 0.085 0.000 1.177 375 P CA 0.986 64.116 63.100 0.049 0.000 0.773 375 P CB -0.189 31.531 31.700 0.033 0.000 0.878 376 G N -1.743 107.110 108.800 0.089 0.000 2.318 376 G HA2 0.360 4.320 3.960 -0.000 0.000 0.367 376 G HA3 0.360 4.320 3.960 -0.000 0.000 0.367 376 G C -0.364 174.562 174.900 0.044 0.000 1.260 376 G CA -0.192 44.963 45.100 0.092 0.000 1.055 376 G HN 0.544 nan 8.290 nan 0.000 0.484 377 G N -1.547 107.260 108.800 0.011 0.000 2.491 377 G HA2 0.560 4.520 3.960 -0.000 0.000 0.183 377 G HA3 0.560 4.520 3.960 -0.000 0.000 0.183 377 G C 0.235 175.061 174.900 -0.124 0.000 1.221 377 G CA 0.924 46.002 45.100 -0.037 0.000 0.996 377 G HN 2.294 nan 8.290 nan 0.000 0.474 378 S N 0.242 115.852 115.700 -0.150 0.000 2.509 378 S HA 0.284 4.754 4.470 -0.000 0.000 0.287 378 S C 1.824 176.222 174.600 -0.337 0.000 1.248 378 S CA 0.404 58.478 58.200 -0.211 0.000 1.089 378 S CB 0.857 63.961 63.200 -0.161 0.000 0.900 378 S HN 1.288 nan 8.310 nan 0.000 0.496 379 V N 5.224 124.872 119.914 -0.443 0.000 2.250 379 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 379 V C 2.926 178.647 176.094 -0.621 0.000 1.060 379 V CA 2.699 64.556 62.300 -0.740 0.000 1.030 379 V CB -1.589 29.862 31.823 -0.619 0.000 0.643 379 V HN 1.091 nan 8.190 nan 0.000 0.445 380 T N -1.437 112.906 114.554 -0.352 0.000 2.821 380 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 380 T C 1.856 176.435 174.700 -0.202 0.000 1.046 380 T CA 1.525 63.489 62.100 -0.227 0.000 1.139 380 T CB -0.467 68.313 68.868 -0.146 0.000 0.871 380 T HN 0.498 nan 8.240 nan 0.000 0.454 381 A N 1.377 124.073 122.820 -0.207 0.000 1.969 381 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 381 A C 2.699 180.183 177.584 -0.166 0.000 1.169 381 A CA 1.654 53.601 52.037 -0.149 0.000 0.635 381 A CB -0.999 17.928 19.000 -0.122 0.000 0.810 381 A HN 0.532 nan 8.150 nan 0.000 0.445 382 S N -0.385 115.133 115.700 -0.304 0.000 2.359 382 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 382 S C 2.009 176.522 174.600 -0.144 0.000 1.035 382 S CA 1.710 59.706 58.200 -0.339 0.000 1.018 382 S CB -0.280 62.399 63.200 -0.868 0.000 0.876 382 S HN 0.702 nan 8.310 nan 0.000 0.448 383 E N 1.176 121.275 120.200 -0.169 0.000 2.110 383 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 383 E C 1.808 178.435 176.600 0.045 0.000 0.988 383 E CA 0.853 57.312 56.400 0.099 0.000 0.804 383 E CB -0.357 29.406 29.700 0.106 0.000 0.745 383 E HN 0.263 nan 8.360 nan 0.000 0.458 384 V N 0.501 120.404 119.914 -0.018 0.000 2.594 384 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 384 V C 2.198 178.291 176.094 -0.001 0.000 1.069 384 V CA 1.595 63.888 62.300 -0.012 0.000 1.082 384 V CB -0.363 31.442 31.823 -0.030 0.000 0.680 384 V HN 0.319 nan 8.190 nan 0.000 0.469 385 I N -1.108 119.465 120.570 0.006 0.000 2.585 385 I HA -0.079 4.091 4.170 -0.000 0.000 0.254 385 I C 2.677 178.812 176.117 0.030 0.000 1.129 385 I CA 0.792 62.098 61.300 0.010 0.000 1.455 385 I CB -0.324 37.681 38.000 0.009 0.000 1.111 385 I HN 0.138 nan 8.210 nan 0.000 0.433 386 R N 1.318 121.866 120.500 0.080 0.000 2.082 386 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 386 R C 2.434 178.750 176.300 0.026 0.000 1.136 386 R CA 2.002 58.147 56.100 0.075 0.000 0.935 386 R CB -0.438 29.954 30.300 0.155 0.000 0.842 386 R HN 0.346 nan 8.270 nan 0.000 0.430 387 A N 1.097 123.936 122.820 0.033 0.000 1.940 387 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 387 A C 2.004 179.583 177.584 -0.008 0.000 1.190 387 A CA 1.887 53.929 52.037 0.009 0.000 0.647 387 A CB -0.544 18.463 19.000 0.012 0.000 0.821 387 A HN 0.387 nan 8.150 nan 0.000 0.457 388 E N -1.002 119.192 120.200 -0.011 0.000 2.107 388 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 388 E C 1.921 178.502 176.600 -0.032 0.000 0.982 388 E CA 0.704 57.089 56.400 -0.025 0.000 0.809 388 E CB -0.294 29.386 29.700 -0.034 0.000 0.756 388 E HN 0.462 nan 8.360 nan 0.000 0.459 389 L N 0.520 121.727 121.223 -0.028 0.000 2.109 389 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 389 L C 2.146 178.996 176.870 -0.034 0.000 1.086 389 L CA 1.538 56.357 54.840 -0.034 0.000 0.760 389 L CB -0.947 41.096 42.059 -0.027 0.000 0.910 389 L HN -0.002 nan 8.230 nan 0.000 0.437 390 A N -0.851 121.951 122.820 -0.031 0.000 1.930 390 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 390 A C 2.455 180.021 177.584 -0.030 0.000 1.175 390 A CA 1.538 53.554 52.037 -0.034 0.000 0.627 390 A CB -0.857 18.121 19.000 -0.036 0.000 0.815 390 A HN 0.445 nan 8.150 nan 0.000 0.443 391 A N 0.172 122.976 122.820 -0.027 0.000 1.865 391 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 391 A C 2.545 180.112 177.584 -0.028 0.000 1.191 391 A CA 2.374 54.395 52.037 -0.025 0.000 0.623 391 A CB -1.198 17.788 19.000 -0.024 0.000 0.826 391 A HN 1.132 nan 8.150 nan 0.000 0.444 392 A N -0.583 122.217 122.820 -0.033 0.000 1.917 392 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 392 A C 2.282 179.847 177.584 -0.032 0.000 1.182 392 A CA 1.988 54.003 52.037 -0.036 0.000 0.633 392 A CB -0.537 18.435 19.000 -0.045 0.000 0.819 392 A HN 0.569 nan 8.150 nan 0.000 0.448 393 R N -0.649 119.832 120.500 -0.031 0.000 2.073 393 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 393 R C 2.382 178.668 176.300 -0.023 0.000 1.134 393 R CA 1.375 57.459 56.100 -0.027 0.000 0.952 393 R CB -0.446 29.838 30.300 -0.026 0.000 0.850 393 R HN 0.453 nan 8.270 nan 0.000 0.433 394 A N 0.527 123.333 122.820 -0.023 0.000 1.986 394 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 394 A C 1.987 179.560 177.584 -0.019 0.000 1.171 394 A CA 1.782 53.807 52.037 -0.020 0.000 0.640 394 A CB -0.521 18.467 19.000 -0.019 0.000 0.811 394 A HN 0.505 nan 8.150 nan 0.000 0.451 395 A N -1.963 120.844 122.820 -0.021 0.000 2.327 395 A HA 0.444 4.764 4.320 -0.000 0.000 0.228 395 A C 1.727 179.298 177.584 -0.022 0.000 1.275 395 A CA 1.021 53.046 52.037 -0.021 0.000 0.875 395 A CB -1.055 17.933 19.000 -0.022 0.000 0.925 395 A HN 1.859 nan 8.150 nan 0.000 0.493 396 G N -0.550 108.236 108.800 -0.023 0.000 2.225 396 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 396 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 396 G C 0.330 175.212 174.900 -0.031 0.000 0.988 396 G CA 0.488 45.573 45.100 -0.025 0.000 0.625 396 G HN 0.543 nan 8.290 nan 0.000 0.527 397 K N 1.980 122.360 120.400 -0.033 0.000 2.316 397 K HA 0.440 4.760 4.320 -0.000 0.000 0.289 397 K C -2.392 174.186 176.600 -0.038 0.000 1.070 397 K CA -1.641 54.622 56.287 -0.040 0.000 0.928 397 K CB 1.021 33.495 32.500 -0.042 0.000 1.039 397 K HN 0.103 nan 8.250 nan 0.000 0.480 398 P HA 0.004 nan 4.420 nan 0.000 0.271 398 P C -1.011 176.269 177.300 -0.033 0.000 1.220 398 P CA -0.282 62.797 63.100 -0.036 0.000 0.768 398 P CB 0.756 32.428 31.700 -0.047 0.000 0.848 399 V N 4.901 124.804 119.914 -0.019 0.000 2.448 399 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 399 V C -0.037 176.064 176.094 0.011 0.000 1.025 399 V CA -0.561 61.730 62.300 -0.015 0.000 0.859 399 V CB 2.123 33.934 31.823 -0.019 0.000 0.988 399 V HN 0.213 nan 8.190 nan 0.000 0.431 400 V N 5.395 125.317 119.914 0.012 0.000 2.531 400 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 400 V C -0.189 175.928 176.094 0.039 0.000 1.034 400 V CA -0.696 61.633 62.300 0.050 0.000 0.865 400 V CB 2.172 34.021 31.823 0.043 0.000 0.995 400 V HN 0.588 nan 8.190 nan 0.000 0.424 401 V N 4.129 124.074 119.914 0.052 0.000 2.461 401 V HA 0.403 4.523 4.120 -0.000 0.000 0.275 401 V C 0.596 176.738 176.094 0.080 0.000 1.047 401 V CA 0.449 62.782 62.300 0.054 0.000 0.955 401 V CB 1.663 33.511 31.823 0.042 0.000 0.988 401 V HN 0.956 nan 8.190 nan 0.000 0.471 408 A N 0.597 123.513 122.820 0.161 0.000 2.423 408 A HA 0.993 5.313 4.320 -0.000 0.000 0.304 408 A C 0.879 178.617 177.584 0.256 0.000 1.104 408 A CA 0.501 52.643 52.037 0.175 0.000 0.757 408 A CB 0.973 20.003 19.000 0.050 0.000 1.313 408 A HN 2.443 nan 8.150 nan 0.000 0.423 409 S N 0.060 115.965 115.700 0.341 0.000 4.112 409 S HA -0.276 4.194 4.470 -0.000 0.000 0.602 409 S C 1.799 176.730 174.600 0.552 0.000 1.939 409 S CA 2.756 61.255 58.200 0.498 0.000 4.230 409 S CB -1.767 61.643 63.200 0.351 0.000 0.245 409 S HN 2.616 nan 8.310 nan 0.000 0.530 410 G N 1.119 110.090 108.800 0.286 0.000 2.507 410 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.221 410 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.221 410 G C 1.752 176.786 174.900 0.224 0.000 1.119 410 G CA 1.326 46.507 45.100 0.136 0.000 0.751 410 G HN 1.534 nan 8.290 nan 0.000 0.574 411 G N -0.399 108.540 108.800 0.232 0.000 2.442 411 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 411 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 411 G C 1.638 176.722 174.900 0.308 0.000 1.141 411 G CA 1.182 46.417 45.100 0.227 0.000 0.763 411 G HN 0.442 nan 8.290 nan 0.000 0.554 412 Y N -0.324 120.142 120.300 0.277 0.000 2.206 412 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 412 Y C 2.500 178.601 175.900 0.335 0.000 1.123 412 Y CA 0.581 58.851 58.100 0.283 0.000 1.142 412 Y CB -0.409 38.229 38.460 0.296 0.000 1.006 412 Y HN 0.274 nan 8.280 nan 0.000 0.518 413 W N 1.967 123.388 121.300 0.202 0.000 2.289 413 W HA -0.333 4.327 4.660 -0.000 0.000 0.331 413 W C 2.293 178.752 176.519 -0.101 0.000 1.283 413 W CA 3.318 60.659 57.345 -0.006 0.000 1.252 413 W CB -1.013 28.326 29.460 -0.202 0.000 1.153 413 W HN 0.325 nan 8.180 nan 0.000 0.467 414 I N -0.475 120.282 120.570 0.312 0.000 2.657 414 I HA -0.219 3.951 4.170 -0.000 0.000 0.261 414 I C 1.933 178.069 176.117 0.031 0.000 1.212 414 I CA 2.042 63.438 61.300 0.160 0.000 1.453 414 I CB -0.837 37.231 38.000 0.114 0.000 1.092 414 I HN -0.232 nan 8.210 nan 0.000 0.452 415 S N 0.298 115.976 115.700 -0.038 0.000 2.470 415 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 415 S C 1.875 176.345 174.600 -0.216 0.000 1.006 415 S CA 1.198 59.332 58.200 -0.110 0.000 0.934 415 S CB -0.286 62.859 63.200 -0.093 0.000 0.778 415 S HN 0.542 nan 8.310 nan 0.000 0.517 416 T N 3.002 117.357 114.554 -0.332 0.000 2.685 416 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 416 T C -0.973 173.603 174.700 -0.206 0.000 1.034 416 T CA 1.467 63.355 62.100 -0.353 0.000 1.149 416 T CB -0.901 67.745 68.868 -0.371 0.000 0.860 416 T HN 0.397 nan 8.240 nan 0.000 0.449 417 P HA 0.285 nan 4.420 nan 0.000 0.249 417 P C -0.180 177.076 177.300 -0.073 0.000 1.241 417 P CA 0.146 63.183 63.100 -0.106 0.000 0.781 417 P CB -0.298 31.355 31.700 -0.078 0.000 1.088 418 A N 0.962 123.740 122.820 -0.069 0.000 2.425 418 A HA 0.126 4.446 4.320 -0.000 0.000 0.249 418 A C 1.520 179.109 177.584 0.008 0.000 1.084 418 A CA -0.339 51.684 52.037 -0.023 0.000 0.781 418 A CB -0.053 18.940 19.000 -0.012 0.000 1.019 418 A HN 0.066 nan 8.150 nan 0.000 0.490 419 N N -0.326 118.399 118.700 0.043 0.000 2.205 419 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 419 N C -0.697 174.929 175.510 0.193 0.000 1.015 419 N CA 1.657 54.759 53.050 0.088 0.000 0.862 419 N CB -0.091 38.437 38.487 0.068 0.000 0.986 419 N HN 0.716 nan 8.380 nan 0.000 0.429 420 Y N 0.084 120.379 120.300 -0.007 0.000 2.358 420 Y HA 0.401 4.951 4.550 -0.000 0.000 0.324 420 Y C -1.289 174.617 175.900 0.010 0.000 1.123 420 Y CA -0.757 57.346 58.100 0.005 0.000 1.067 420 Y CB 1.063 39.522 38.460 -0.002 0.000 1.230 420 Y HN -0.198 nan 8.280 nan 0.000 0.429 421 I N 7.038 127.492 120.570 -0.193 0.000 2.330 421 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 421 I C -0.639 175.357 176.117 -0.202 0.000 1.001 421 I CA -1.102 60.131 61.300 -0.111 0.000 1.193 421 I CB 1.395 39.380 38.000 -0.025 0.000 1.345 421 I HN 0.385 nan 8.210 nan 0.000 0.461 422 V N 5.882 125.762 119.914 -0.057 0.000 2.459 422 V HA 0.912 5.032 4.120 -0.000 0.000 0.295 422 V C -0.182 175.936 176.094 0.040 0.000 1.029 422 V CA -0.062 62.228 62.300 -0.017 0.000 0.874 422 V CB 1.419 33.286 31.823 0.073 0.000 0.985 422 V HN 0.819 nan 8.190 nan 0.000 0.438 423 A N 4.635 127.478 122.820 0.038 0.000 2.354 423 A HA 0.687 5.007 4.320 -0.000 0.000 0.321 423 A C -0.242 177.384 177.584 0.070 0.000 1.125 423 A CA -0.888 51.187 52.037 0.063 0.000 0.799 423 A CB 1.095 20.131 19.000 0.061 0.000 1.293 423 A HN 1.048 nan 8.150 nan 0.000 0.452 424 N N 0.568 119.316 118.700 0.081 0.000 2.482 424 N HA 0.322 5.062 4.740 -0.000 0.000 0.260 424 N C -1.901 173.667 175.510 0.097 0.000 1.236 424 N CA -1.343 51.763 53.050 0.092 0.000 0.938 424 N CB 0.971 39.517 38.487 0.099 0.000 1.128 424 N HN 0.239 nan 8.380 nan 0.000 0.448 425 P HA -0.042 nan 4.420 nan 0.000 0.222 425 P C 0.049 177.431 177.300 0.137 0.000 1.147 425 P CA 1.112 64.279 63.100 0.111 0.000 0.790 425 P CB 0.318 32.087 31.700 0.114 0.000 0.780 426 S N -2.256 113.530 115.700 0.144 0.000 2.556 426 S HA 0.081 4.551 4.470 -0.000 0.000 0.216 426 S C 0.736 175.415 174.600 0.131 0.000 0.970 426 S CA 0.173 58.473 58.200 0.166 0.000 0.912 426 S CB -0.579 62.730 63.200 0.183 0.000 0.790 426 S HN 0.183 nan 8.310 nan 0.000 0.504 427 T N 2.958 117.575 114.554 0.104 0.000 2.903 427 T HA 0.230 4.580 4.350 -0.000 0.000 0.314 427 T C -0.451 174.278 174.700 0.049 0.000 1.078 427 T CA 0.056 62.200 62.100 0.074 0.000 1.114 427 T CB 0.411 69.327 68.868 0.079 0.000 0.987 427 T HN -0.075 nan 8.240 nan 0.000 0.548 428 L N 2.319 123.533 121.223 -0.014 0.000 2.313 428 L HA 0.637 4.977 4.340 -0.000 0.000 0.283 428 L C 0.450 177.289 176.870 -0.051 0.000 1.013 428 L CA 0.186 54.965 54.840 -0.102 0.000 0.816 428 L CB 1.349 43.221 42.059 -0.312 0.000 1.236 428 L HN 0.823 nan 8.230 nan 0.000 0.419 429 T N 1.052 115.596 114.554 -0.016 0.000 2.654 429 T HA 0.748 5.098 4.350 -0.000 0.000 0.289 429 T C 0.280 174.986 174.700 0.010 0.000 1.062 429 T CA 0.376 62.495 62.100 0.032 0.000 1.041 429 T CB 1.076 69.986 68.868 0.070 0.000 1.417 429 T HN 0.973 nan 8.240 nan 0.000 0.510 430 G N 1.296 110.065 108.800 -0.052 0.000 2.536 430 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 430 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 430 G C 0.522 175.408 174.900 -0.024 0.000 1.152 430 G CA 0.924 45.968 45.100 -0.092 0.000 0.970 430 G HN 2.169 nan 8.290 nan 0.000 0.549 431 S N -1.097 114.556 115.700 -0.078 0.000 3.711 431 S HA -0.206 4.264 4.470 -0.000 0.000 0.374 431 S C 0.408 175.044 174.600 0.061 0.000 0.969 431 S CA 1.081 59.268 58.200 -0.022 0.000 1.198 431 S CB -1.710 61.489 63.200 -0.002 0.000 0.903 431 S HN 1.366 nan 8.310 nan 0.000 0.493 432 I N 2.406 122.935 120.570 -0.069 0.000 2.329 432 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 432 I C 1.181 177.270 176.117 -0.046 0.000 1.109 432 I CA 0.678 61.744 61.300 -0.390 0.000 1.297 432 I CB 0.353 38.017 38.000 -0.559 0.000 1.433 432 I HN 0.555 nan 8.210 nan 0.000 0.509 433 G N 6.471 115.418 108.800 0.245 0.000 2.427 433 G HA2 0.630 4.590 3.960 -0.000 0.000 0.306 433 G HA3 0.630 4.590 3.960 -0.000 0.000 0.306 433 G C -1.750 173.520 174.900 0.617 0.000 1.280 433 G CA -0.474 44.918 45.100 0.487 0.000 0.837 433 G HN 0.386 nan 8.290 nan 0.000 0.482 434 I N -0.186 120.671 120.570 0.478 0.000 2.785 434 I HA 0.644 4.814 4.170 -0.000 0.000 0.293 434 I C -1.893 174.468 176.117 0.406 0.000 1.446 434 I CA -1.000 60.562 61.300 0.436 0.000 1.028 434 I CB 2.248 40.499 38.000 0.418 0.000 1.349 434 I HN 0.848 nan 8.210 nan 0.000 0.438 435 F N 4.956 124.988 119.950 0.137 0.000 2.665 435 F HA 0.887 5.414 4.527 -0.000 0.000 0.308 435 F C -0.941 174.918 175.800 0.100 0.000 1.112 435 F CA -0.692 57.377 58.000 0.115 0.000 0.972 435 F CB 1.285 40.342 39.000 0.095 0.000 1.295 435 F HN 0.401 nan 8.300 nan 0.000 0.440 436 G N 1.686 110.509 108.800 0.040 0.000 2.591 436 G HA2 0.639 4.599 3.960 -0.000 0.000 0.306 436 G HA3 0.639 4.599 3.960 -0.000 0.000 0.306 436 G C -2.259 172.735 174.900 0.157 0.000 1.334 436 G CA -1.180 43.891 45.100 -0.048 0.000 0.981 436 G HN 0.754 nan 8.290 nan 0.000 0.491 437 V N 2.926 122.861 119.914 0.035 0.000 2.495 437 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 437 V C -0.591 175.481 176.094 -0.036 0.000 1.031 437 V CA -0.834 61.423 62.300 -0.071 0.000 0.871 437 V CB 1.648 33.214 31.823 -0.429 0.000 0.988 437 V HN 0.570 nan 8.190 nan 0.000 0.432 438 I N 3.904 124.493 120.570 0.032 0.000 2.465 438 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 438 I C 0.125 176.278 176.117 0.059 0.000 1.014 438 I CA -0.245 61.102 61.300 0.079 0.000 1.093 438 I CB 2.121 40.239 38.000 0.197 0.000 1.267 438 I HN 0.776 nan 8.210 nan 0.000 0.431 439 T N 1.365 115.942 114.554 0.037 0.000 2.841 439 T HA 0.792 5.142 4.350 -0.000 0.000 0.283 439 T C -0.144 174.601 174.700 0.074 0.000 1.000 439 T CA -0.655 61.476 62.100 0.052 0.000 0.977 439 T CB 1.936 70.828 68.868 0.040 0.000 0.979 439 T HN 0.681 nan 8.240 nan 0.000 0.446 440 T N -1.091 113.516 114.554 0.088 0.000 2.893 440 T HA 0.590 4.939 4.350 -0.000 0.000 0.291 440 T C 0.689 175.419 174.700 0.050 0.000 1.028 440 T CA -0.448 61.697 62.100 0.074 0.000 0.995 440 T CB 1.571 70.500 68.868 0.103 0.000 1.051 440 T HN 1.220 nan 8.240 nan 0.000 0.470 441 V N -0.437 119.498 119.914 0.035 0.000 3.121 441 V HA 0.290 4.410 4.120 -0.000 0.000 0.344 441 V C 1.795 177.898 176.094 0.015 0.000 1.390 441 V CA 0.177 62.488 62.300 0.019 0.000 1.177 441 V CB -0.521 31.306 31.823 0.008 0.000 1.163 441 V HN 0.959 nan 8.190 nan 0.000 0.484 442 E N 1.616 121.834 120.200 0.030 0.000 2.077 442 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 442 E C 1.237 177.852 176.600 0.025 0.000 0.989 442 E CA 1.995 58.413 56.400 0.031 0.000 0.800 442 E CB -0.578 29.152 29.700 0.049 0.000 0.746 442 E HN 0.618 nan 8.360 nan 0.000 0.452 443 N N 1.134 119.850 118.700 0.026 0.000 2.216 443 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 443 N C 2.019 177.530 175.510 0.002 0.000 1.017 443 N CA 1.401 54.463 53.050 0.021 0.000 0.861 443 N CB -0.313 38.188 38.487 0.023 0.000 0.986 443 N HN 0.199 nan 8.380 nan 0.000 0.428 444 S N 1.822 117.520 115.700 -0.003 0.000 2.359 444 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 444 S C 2.181 176.760 174.600 -0.036 0.000 1.038 444 S CA 0.953 59.145 58.200 -0.014 0.000 1.051 444 S CB -0.595 62.599 63.200 -0.010 0.000 0.944 444 S HN 0.250 nan 8.310 nan 0.000 0.433 445 L N 1.326 122.520 121.223 -0.049 0.000 2.083 445 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 445 L C 2.524 179.290 176.870 -0.172 0.000 1.083 445 L CA 1.569 56.352 54.840 -0.095 0.000 0.752 445 L CB -0.768 41.238 42.059 -0.090 0.000 0.899 445 L HN 0.314 nan 8.230 nan 0.000 0.433 446 D N 0.222 120.537 120.400 -0.142 0.000 2.133 446 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 446 D C 2.193 178.441 176.300 -0.087 0.000 0.997 446 D CA 1.766 55.675 54.000 -0.152 0.000 0.840 446 D CB 0.089 40.921 40.800 0.053 0.000 0.947 446 D HN 0.325 nan 8.370 nan 0.000 0.452 447 S N 0.065 115.740 115.700 -0.041 0.000 2.447 447 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 447 S C 2.101 176.681 174.600 -0.033 0.000 1.006 447 S CA 0.889 59.078 58.200 -0.018 0.000 0.957 447 S CB -0.938 62.257 63.200 -0.007 0.000 0.773 447 S HN 0.637 nan 8.310 nan 0.000 0.507 448 I N -1.706 118.825 120.570 -0.064 0.000 3.810 448 I HA 0.531 4.701 4.170 -0.000 0.000 0.322 448 I C 1.192 177.259 176.117 -0.083 0.000 1.288 448 I CA 0.107 61.371 61.300 -0.060 0.000 1.143 448 I CB -0.848 37.120 38.000 -0.054 0.000 1.012 448 I HN 0.310 nan 8.210 nan 0.000 0.423 449 G N 1.475 110.201 108.800 -0.123 0.000 2.176 449 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 449 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 449 G C -0.066 174.670 174.900 -0.274 0.000 1.024 449 G CA 0.215 45.244 45.100 -0.118 0.000 0.755 449 G HN 0.365 nan 8.290 nan 0.000 0.507 450 V N 1.994 121.625 119.914 -0.472 0.000 2.495 450 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 450 V C 0.134 175.888 176.094 -0.568 0.000 1.031 450 V CA -0.885 61.199 62.300 -0.360 0.000 0.871 450 V CB 1.719 33.442 31.823 -0.166 0.000 0.988 450 V HN 0.415 nan 8.190 nan 0.000 0.432 451 H N 1.752 120.825 119.070 0.005 0.000 2.949 451 H HA 0.696 5.252 4.556 -0.000 0.000 0.356 451 H C -0.538 174.793 175.328 0.006 0.000 1.212 451 H CA -0.592 55.459 56.048 0.006 0.000 1.136 451 H CB 2.548 32.313 29.762 0.006 0.000 1.869 451 H HN 0.676 nan 8.280 nan 0.000 0.556 452 T N -0.915 113.723 114.554 0.140 0.000 2.893 452 T HA 0.472 4.822 4.350 -0.000 0.000 0.293 452 T C -0.728 174.009 174.700 0.061 0.000 1.027 452 T CA -0.825 61.319 62.100 0.073 0.000 0.988 452 T CB 2.677 71.574 68.868 0.048 0.000 1.043 452 T HN 0.486 nan 8.240 nan 0.000 0.461 453 D N -0.158 120.266 120.400 0.040 0.000 2.602 453 D HA 0.785 5.425 4.640 -0.000 0.000 0.236 453 D C -0.272 176.039 176.300 0.018 0.000 1.209 453 D CA 0.034 54.050 54.000 0.026 0.000 0.831 453 D CB 2.273 43.085 40.800 0.019 0.000 1.478 453 D HN 1.081 nan 8.370 nan 0.000 0.438 454 G N -0.710 108.098 108.800 0.012 0.000 2.554 454 G HA2 0.566 4.526 3.960 -0.000 0.000 0.306 454 G HA3 0.566 4.526 3.960 -0.000 0.000 0.306 454 G C -1.328 173.576 174.900 0.005 0.000 1.320 454 G CA -0.088 45.017 45.100 0.008 0.000 0.800 454 G HN 0.747 nan 8.290 nan 0.000 0.481 455 V N -1.807 118.109 119.914 0.003 0.000 2.914 455 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 455 V C -0.121 175.973 176.094 0.000 0.000 1.084 455 V CA -0.240 62.061 62.300 0.001 0.000 0.963 455 V CB 1.295 33.118 31.823 0.000 0.000 1.025 455 V HN 1.802 nan 8.190 nan 0.000 0.432 456 S N 0.295 115.995 115.700 -0.001 0.000 2.569 456 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 456 S C 0.505 175.103 174.600 -0.004 0.000 1.111 456 S CA 0.091 58.290 58.200 -0.003 0.000 0.887 456 S CB 1.679 64.877 63.200 -0.003 0.000 1.095 456 S HN 1.587 nan 8.310 nan 0.000 0.476 457 T N -1.529 113.022 114.554 -0.005 0.000 3.081 457 T HA 0.313 4.663 4.350 -0.000 0.000 0.255 457 T C 0.602 175.298 174.700 -0.006 0.000 1.113 457 T CA 0.549 62.646 62.100 -0.005 0.000 1.082 457 T CB -0.234 68.631 68.868 -0.006 0.000 0.939 457 T HN 0.932 nan 8.240 nan 0.000 0.506 458 S N 0.757 116.452 115.700 -0.007 0.000 2.548 458 S HA 0.462 4.932 4.470 -0.000 0.000 0.278 458 S C -2.484 172.110 174.600 -0.010 0.000 1.150 458 S CA -1.148 57.046 58.200 -0.009 0.000 0.907 458 S CB 1.938 65.131 63.200 -0.011 0.000 1.108 458 S HN -0.126 nan 8.310 nan 0.000 0.459 459 P HA -0.100 nan 4.420 nan 0.000 0.216 459 P C 1.560 178.849 177.300 -0.017 0.000 1.150 459 P CA 0.763 63.857 63.100 -0.011 0.000 0.843 459 P CB -0.026 31.668 31.700 -0.009 0.000 0.787 460 L N -0.437 120.773 121.223 -0.021 0.000 2.263 460 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 460 L C 2.403 179.256 176.870 -0.028 0.000 1.111 460 L CA 1.718 56.541 54.840 -0.029 0.000 0.773 460 L CB -1.896 40.145 42.059 -0.029 0.000 0.906 460 L HN -0.017 nan 8.230 nan 0.000 0.439 461 A N -1.770 121.037 122.820 -0.021 0.000 2.178 461 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 461 A C 1.037 178.612 177.584 -0.016 0.000 1.157 461 A CA 0.388 52.414 52.037 -0.018 0.000 0.780 461 A CB -0.289 18.702 19.000 -0.014 0.000 0.828 461 A HN 0.328 nan 8.150 nan 0.000 0.476 462 D N 0.575 120.966 120.400 -0.014 0.000 2.767 462 D HA 0.360 5.000 4.640 -0.000 0.000 0.241 462 D C -1.098 175.196 176.300 -0.010 0.000 1.187 462 D CA 0.062 54.056 54.000 -0.009 0.000 0.999 462 D CB 0.025 40.822 40.800 -0.005 0.000 1.042 462 D HN -0.055 nan 8.370 nan 0.000 0.510 463 V N 2.264 122.169 119.914 -0.014 0.000 2.419 463 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 463 V C -0.254 175.835 176.094 -0.009 0.000 1.017 463 V CA -0.493 61.797 62.300 -0.016 0.000 0.844 463 V CB 1.070 32.875 31.823 -0.030 0.000 1.011 463 V HN 0.502 nan 8.190 nan 0.000 0.429 464 S N 3.846 119.547 115.700 0.001 0.000 2.661 464 S HA 0.514 4.984 4.470 -0.000 0.000 0.268 464 S C 0.475 175.085 174.600 0.016 0.000 1.162 464 S CA -0.502 57.702 58.200 0.005 0.000 0.817 464 S CB 1.568 64.770 63.200 0.003 0.000 1.141 464 S HN 0.443 nan 8.310 nan 0.000 0.477 465 I N 1.193 121.772 120.570 0.015 0.000 2.493 465 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 465 I C 2.193 178.325 176.117 0.024 0.000 1.160 465 I CA 2.060 63.373 61.300 0.022 0.000 1.445 465 I CB -0.211 37.798 38.000 0.016 0.000 1.086 465 I HN 0.980 nan 8.210 nan 0.000 0.433 466 T N -1.750 112.815 114.554 0.019 0.000 3.081 466 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 466 T C 0.932 175.648 174.700 0.028 0.000 1.100 466 T CA -0.320 61.791 62.100 0.019 0.000 1.038 466 T CB -0.041 68.834 68.868 0.012 0.000 0.962 466 T HN 0.090 nan 8.240 nan 0.000 0.516 467 R N 1.326 121.844 120.500 0.030 0.000 2.604 467 R HA 0.732 5.072 4.340 -0.000 0.000 0.287 467 R C -0.093 176.234 176.300 0.045 0.000 0.970 467 R CA -0.587 55.534 56.100 0.035 0.000 0.946 467 R CB 1.206 31.520 30.300 0.025 0.000 1.127 467 R HN 0.305 nan 8.270 nan 0.000 0.473 468 A N 2.599 125.450 122.820 0.053 0.000 2.567 468 A HA -0.014 4.306 4.320 -0.000 0.000 0.240 468 A C 0.093 177.702 177.584 0.041 0.000 1.053 468 A CA -0.206 51.872 52.037 0.068 0.000 0.755 468 A CB -0.069 18.969 19.000 0.064 0.000 0.978 468 A HN 0.524 nan 8.150 nan 0.000 0.507 469 L N 5.586 126.826 121.223 0.030 0.000 2.369 469 L HA 0.347 4.686 4.340 -0.000 0.000 0.279 469 L C -2.030 174.803 176.870 -0.060 0.000 1.108 469 L CA -1.570 53.231 54.840 -0.065 0.000 0.852 469 L CB 0.328 42.233 42.059 -0.256 0.000 1.169 469 L HN 0.409 nan 8.230 nan 0.000 0.452 470 P HA 0.127 nan 4.420 nan 0.000 0.267 470 P C -2.023 175.261 177.300 -0.026 0.000 1.205 470 P CA -0.999 62.089 63.100 -0.020 0.000 0.765 470 P CB 0.161 31.850 31.700 -0.019 0.000 0.828 471 P HA -0.271 nan 4.420 nan 0.000 0.219 471 P C 1.145 178.444 177.300 -0.001 0.000 1.158 471 P CA 1.735 64.840 63.100 0.008 0.000 0.895 471 P CB 0.080 31.790 31.700 0.017 0.000 0.792 472 E N -0.205 119.990 120.200 -0.009 0.000 2.049 472 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 472 E C 2.275 178.854 176.600 -0.035 0.000 1.007 472 E CA 1.840 58.230 56.400 -0.016 0.000 0.809 472 E CB -1.250 28.440 29.700 -0.016 0.000 0.749 472 E HN 0.212 nan 8.360 nan 0.000 0.450 473 A N 0.653 123.446 122.820 -0.046 0.000 1.940 473 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 473 A C 2.102 179.622 177.584 -0.106 0.000 1.176 473 A CA 1.840 53.830 52.037 -0.078 0.000 0.631 473 A CB -0.561 18.393 19.000 -0.076 0.000 0.814 473 A HN 0.242 nan 8.150 nan 0.000 0.446 474 Q N -0.525 119.244 119.800 -0.051 0.000 2.084 474 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 474 Q C 0.700 176.699 176.000 -0.003 0.000 0.978 474 Q CA 0.581 56.405 55.803 0.034 0.000 0.844 474 Q CB -0.315 28.502 28.738 0.132 0.000 0.898 474 Q HN 0.651 nan 8.270 nan 0.000 0.426 479 L N 1.161 122.374 121.223 -0.016 0.000 2.012 479 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 479 L C 2.159 179.030 176.870 0.002 0.000 1.073 479 L CA 2.497 57.340 54.840 0.005 0.000 0.748 479 L CB -0.769 41.285 42.059 -0.008 0.000 0.891 479 L HN 0.409 nan 8.230 nan 0.000 0.431 480 S N -1.477 114.196 115.700 -0.047 0.000 2.442 480 S HA -0.112 4.358 4.470 -0.000 0.000 0.236 480 S C 1.863 176.466 174.600 0.005 0.000 1.007 480 S CA 0.963 59.141 58.200 -0.037 0.000 0.965 480 S CB -0.195 62.949 63.200 -0.093 0.000 0.773 480 S HN 0.286 nan 8.310 nan 0.000 0.504 481 I N 1.149 121.731 120.570 0.020 0.000 2.731 481 I HA 0.180 4.350 4.170 -0.000 0.000 0.260 481 I C 2.127 178.336 176.117 0.153 0.000 1.138 481 I CA 0.747 62.102 61.300 0.091 0.000 1.461 481 I CB -0.318 37.750 38.000 0.113 0.000 1.128 481 I HN 0.209 nan 8.210 nan 0.000 0.438 482 E N 0.119 120.395 120.200 0.127 0.000 2.463 482 E HA -0.173 4.177 4.350 -0.000 0.000 0.201 482 E C 1.419 178.139 176.600 0.201 0.000 1.045 482 E CA 0.463 56.955 56.400 0.153 0.000 0.872 482 E CB 0.020 29.787 29.700 0.111 0.000 0.797 482 E HN 0.385 nan 8.360 nan 0.000 0.538 483 N N -1.370 117.436 118.700 0.177 0.000 2.211 483 N HA 0.009 4.749 4.740 -0.000 0.000 0.216 483 N C 1.520 177.135 175.510 0.176 0.000 1.240 483 N CA 0.422 53.563 53.050 0.152 0.000 0.895 483 N CB 0.748 39.290 38.487 0.092 0.000 1.102 483 N HN 0.121 nan 8.380 nan 0.000 0.498 484 G N -0.393 108.532 108.800 0.208 0.000 2.551 484 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 484 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 484 G C 1.176 176.322 174.900 0.411 0.000 1.137 484 G CA 0.225 45.485 45.100 0.267 0.000 0.798 484 G HN 0.273 nan 8.290 nan 0.000 0.536 485 Y N 1.313 121.771 120.300 0.262 0.000 2.114 485 Y HA -0.035 4.515 4.550 -0.000 0.000 0.284 485 Y C 2.742 178.790 175.900 0.246 0.000 1.143 485 Y CA 1.882 60.159 58.100 0.294 0.000 1.135 485 Y CB -0.252 38.333 38.460 0.209 0.000 0.980 485 Y HN 0.074 nan 8.280 nan 0.000 0.499 486 K N -0.298 120.218 120.400 0.193 0.000 2.044 486 K HA -0.305 4.015 4.320 -0.000 0.000 0.210 486 K C 2.330 178.940 176.600 0.018 0.000 1.049 486 K CA 1.834 58.152 56.287 0.052 0.000 0.927 486 K CB -0.233 32.329 32.500 0.102 0.000 0.713 486 K HN 0.116 nan 8.250 nan 0.000 0.443 487 R N 0.371 120.927 120.500 0.094 0.000 2.096 487 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 487 R C 2.055 178.322 176.300 -0.056 0.000 1.139 487 R CA 1.636 57.769 56.100 0.055 0.000 0.952 487 R CB -0.827 29.573 30.300 0.167 0.000 0.854 487 R HN 0.155 nan 8.270 nan 0.000 0.436 488 F N 1.298 121.153 119.950 -0.158 0.000 2.051 488 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 488 F C 2.043 177.655 175.800 -0.313 0.000 1.122 488 F CA 1.516 59.324 58.000 -0.320 0.000 1.201 488 F CB -0.883 38.157 39.000 0.066 0.000 0.978 488 F HN 0.187 nan 8.300 nan 0.000 0.472 489 I N -2.956 117.524 120.570 -0.150 0.000 2.756 489 I HA -0.157 4.013 4.170 -0.000 0.000 0.262 489 I C 1.863 177.891 176.117 -0.147 0.000 1.225 489 I CA 1.575 62.723 61.300 -0.254 0.000 1.472 489 I CB -1.057 36.676 38.000 -0.445 0.000 1.094 489 I HN -0.006 nan 8.210 nan 0.000 0.454 490 T N 1.677 116.159 114.554 -0.121 0.000 2.809 490 T HA 0.083 4.433 4.350 -0.000 0.000 0.260 490 T C 1.900 176.527 174.700 -0.123 0.000 1.039 490 T CA 1.338 63.378 62.100 -0.100 0.000 1.141 490 T CB -0.246 68.578 68.868 -0.074 0.000 0.869 490 T HN 0.306 nan 8.240 nan 0.000 0.437 491 L N 0.711 121.828 121.223 -0.176 0.000 2.012 491 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 491 L C 2.603 179.374 176.870 -0.165 0.000 1.073 491 L CA 1.074 55.775 54.840 -0.231 0.000 0.748 491 L CB -0.582 41.208 42.059 -0.448 0.000 0.891 491 L HN 0.142 nan 8.230 nan 0.000 0.431 492 V N -0.315 119.543 119.914 -0.094 0.000 2.307 492 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 492 V C 2.697 178.759 176.094 -0.052 0.000 1.045 492 V CA 1.762 64.050 62.300 -0.021 0.000 1.024 492 V CB -0.846 31.024 31.823 0.079 0.000 0.651 492 V HN 0.489 nan 8.190 nan 0.000 0.449 493 A N 0.016 122.795 122.820 -0.067 0.000 1.940 493 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 493 A C 1.940 179.470 177.584 -0.090 0.000 1.176 493 A CA 2.140 54.139 52.037 -0.064 0.000 0.631 493 A CB -0.629 18.338 19.000 -0.055 0.000 0.814 493 A HN 0.566 nan 8.150 nan 0.000 0.446 494 D N 0.086 120.420 120.400 -0.110 0.000 2.117 494 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 494 D C 2.140 178.308 176.300 -0.221 0.000 0.982 494 D CA 1.621 55.539 54.000 -0.137 0.000 0.828 494 D CB -0.475 40.254 40.800 -0.119 0.000 0.967 494 D HN 0.437 nan 8.370 nan 0.000 0.464 495 A N 0.403 123.099 122.820 -0.206 0.000 2.066 495 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 495 A C 1.625 179.037 177.584 -0.286 0.000 1.157 495 A CA 0.850 52.742 52.037 -0.241 0.000 0.670 495 A CB 0.043 18.927 19.000 -0.193 0.000 0.804 495 A HN -0.029 nan 8.150 nan 0.000 0.453 496 R N -0.549 119.828 120.500 -0.206 0.000 2.507 496 R HA 0.132 4.471 4.340 -0.000 0.000 0.298 496 R C -0.659 175.611 176.300 -0.049 0.000 0.999 496 R CA -0.365 55.672 56.100 -0.105 0.000 1.082 496 R CB -0.616 29.682 30.300 -0.003 0.000 1.246 496 R HN 0.607 nan 8.270 nan 0.000 0.553 497 H N -0.571 118.490 119.070 -0.015 0.000 2.672 497 H HA -0.158 4.398 4.556 -0.000 0.000 0.325 497 H C -0.174 175.144 175.328 -0.017 0.000 1.158 497 H CA 0.995 57.034 56.048 -0.015 0.000 1.134 497 H CB -1.333 28.422 29.762 -0.011 0.000 1.553 497 H HN 0.183 nan 8.280 nan 0.000 0.419 498 S N -0.780 114.941 115.700 0.035 0.000 2.794 498 S HA 0.688 5.158 4.470 -0.000 0.000 0.299 498 S C -0.087 174.513 174.600 -0.001 0.000 1.179 498 S CA 0.001 58.211 58.200 0.017 0.000 0.838 498 S CB 2.202 65.402 63.200 -0.000 0.000 1.206 498 S HN 0.518 nan 8.310 nan 0.000 0.523 499 T N 0.071 114.623 114.554 -0.004 0.000 2.918 499 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 499 T C -2.277 172.412 174.700 -0.018 0.000 1.026 499 T CA -1.769 60.326 62.100 -0.009 0.000 1.031 499 T CB 1.097 69.966 68.868 0.000 0.000 1.046 499 T HN 0.264 nan 8.240 nan 0.000 0.479 500 P HA -0.217 nan 4.420 nan 0.000 0.216 500 P C 1.501 178.798 177.300 -0.006 0.000 1.167 500 P CA 1.489 64.572 63.100 -0.029 0.000 0.933 500 P CB 0.060 31.748 31.700 -0.020 0.000 0.793 501 E N -1.137 119.070 120.200 0.012 0.000 2.130 501 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 501 E C 2.123 178.738 176.600 0.024 0.000 0.998 501 E CA 1.102 57.518 56.400 0.028 0.000 0.806 501 E CB -0.254 29.463 29.700 0.029 0.000 0.738 501 E HN 0.292 nan 8.360 nan 0.000 0.459 502 Q N 0.113 119.919 119.800 0.009 0.000 2.046 502 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 502 Q C 2.255 178.254 176.000 -0.001 0.000 0.975 502 Q CA 0.819 56.623 55.803 0.002 0.000 0.836 502 Q CB -0.267 28.467 28.738 -0.007 0.000 0.896 502 Q HN 0.297 nan 8.270 nan 0.000 0.428 503 I N 1.228 121.791 120.570 -0.011 0.000 2.179 503 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 503 I C 1.991 178.117 176.117 0.014 0.000 1.088 503 I CA 1.331 62.619 61.300 -0.021 0.000 1.357 503 I CB -1.290 36.677 38.000 -0.055 0.000 1.051 503 I HN 0.226 nan 8.210 nan 0.000 0.409 504 D N 1.296 121.716 120.400 0.034 0.000 2.170 504 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 504 D C 2.080 178.461 176.300 0.135 0.000 1.004 504 D CA 1.536 55.611 54.000 0.126 0.000 0.860 504 D CB -0.000 40.888 40.800 0.147 0.000 0.931 504 D HN 0.202 nan 8.370 nan 0.000 0.448 505 K N -0.700 119.752 120.400 0.087 0.000 2.442 505 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 505 K C 1.214 177.870 176.600 0.093 0.000 1.044 505 K CA 1.021 57.358 56.287 0.082 0.000 0.948 505 K CB -0.027 32.499 32.500 0.043 0.000 0.762 505 K HN 0.524 nan 8.250 nan 0.000 0.472 506 I N -5.669 114.963 120.570 0.103 0.000 3.817 506 I HA 0.309 4.479 4.170 -0.000 0.000 0.322 506 I C 0.474 176.759 176.117 0.279 0.000 1.512 506 I CA -0.466 60.937 61.300 0.173 0.000 1.066 506 I CB 1.025 39.012 38.000 -0.022 0.000 1.336 506 I HN -0.212 nan 8.210 nan 0.000 0.539 507 A N 0.350 123.294 122.820 0.206 0.000 2.523 507 A HA 0.425 4.745 4.320 -0.000 0.000 0.212 507 A C 0.844 178.570 177.584 0.236 0.000 2.213 507 A CA 0.224 52.364 52.037 0.173 0.000 1.683 507 A CB 0.049 19.095 19.000 0.077 0.000 1.169 507 A HN 0.242 nan 8.150 nan 0.000 0.397 508 Q N -1.123 118.874 119.800 0.329 0.000 2.437 508 Q HA -0.266 4.074 4.340 -0.000 0.000 0.274 508 Q C 1.016 177.180 176.000 0.273 0.000 1.165 508 Q CA 1.819 57.797 55.803 0.291 0.000 0.925 508 Q CB -2.062 26.869 28.738 0.321 0.000 1.327 508 Q HN 2.129 nan 8.270 nan 0.000 0.505 509 G N -0.779 108.145 108.800 0.206 0.000 2.320 509 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.242 509 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.242 509 G C 0.030 174.953 174.900 0.040 0.000 1.033 509 G CA 0.297 45.482 45.100 0.141 0.000 0.620 509 G HN 0.603 nan 8.290 nan 0.000 0.517 510 H N 1.581 120.574 119.070 -0.128 0.000 3.187 510 H HA 0.290 4.846 4.556 -0.000 0.000 0.286 510 H C 0.925 175.760 175.328 -0.821 0.000 0.944 510 H CA 1.171 56.878 56.048 -0.568 0.000 1.429 510 H CB 0.580 29.742 29.762 -1.001 0.000 1.483 510 H HN 0.704 nan 8.280 nan 0.000 0.555 511 V N 6.401 125.979 119.914 -0.561 0.000 2.649 511 V HA 0.302 4.422 4.120 -0.000 0.000 0.292 511 V C -0.885 174.914 176.094 -0.492 0.000 1.055 511 V CA -0.431 61.590 62.300 -0.466 0.000 1.023 511 V CB 0.572 32.145 31.823 -0.416 0.000 0.992 511 V HN 0.670 nan 8.190 nan 0.000 0.480 512 W N 2.751 124.047 121.300 -0.007 0.000 2.936 512 W HA 0.636 5.296 4.660 -0.000 0.000 0.338 512 W C 0.407 176.928 176.519 0.003 0.000 1.121 512 W CA -0.478 56.887 57.345 0.034 0.000 1.209 512 W CB 1.665 31.109 29.460 -0.027 0.000 1.420 512 W HN 0.908 nan 8.180 nan 0.000 0.516 513 T N -1.397 113.366 114.554 0.347 0.000 2.855 513 T HA 0.172 4.522 4.350 -0.000 0.000 0.314 513 T C 1.314 176.119 174.700 0.174 0.000 1.077 513 T CA 0.227 62.468 62.100 0.235 0.000 1.095 513 T CB 0.961 69.981 68.868 0.253 0.000 0.987 513 T HN 0.740 nan 8.240 nan 0.000 0.546 514 G N -0.062 108.813 108.800 0.126 0.000 2.485 514 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 514 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 514 G C 1.371 176.306 174.900 0.058 0.000 1.115 514 G CA 1.102 46.253 45.100 0.085 0.000 0.751 514 G HN 0.897 nan 8.290 nan 0.000 0.567 515 Q N -0.120 119.727 119.800 0.078 0.000 2.096 515 Q HA -0.050 4.289 4.340 -0.000 0.000 0.197 515 Q C 1.872 177.874 176.000 0.004 0.000 0.964 515 Q CA 1.222 57.054 55.803 0.049 0.000 0.838 515 Q CB -0.045 28.739 28.738 0.077 0.000 0.906 515 Q HN 0.273 nan 8.270 nan 0.000 0.444 516 D N 0.302 120.721 120.400 0.032 0.000 2.218 516 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 516 D C 1.503 177.622 176.300 -0.302 0.000 0.976 516 D CA 1.240 55.184 54.000 -0.093 0.000 0.853 516 D CB -0.043 40.801 40.800 0.073 0.000 0.939 516 D HN 0.436 nan 8.370 nan 0.000 0.481 517 A N 0.470 123.185 122.820 -0.174 0.000 1.930 517 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 517 A C 2.048 179.525 177.584 -0.179 0.000 1.176 517 A CA 1.482 53.384 52.037 -0.226 0.000 0.632 517 A CB -0.236 18.720 19.000 -0.074 0.000 0.819 517 A HN 0.133 nan 8.150 nan 0.000 0.445 518 K N 0.571 120.905 120.400 -0.110 0.000 2.057 518 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 518 K C 1.883 178.415 176.600 -0.114 0.000 1.050 518 K CA 1.763 57.996 56.287 -0.089 0.000 0.935 518 K CB -0.489 31.981 32.500 -0.049 0.000 0.715 518 K HN 0.257 nan 8.250 nan 0.000 0.439 519 A N 1.558 124.292 122.820 -0.143 0.000 1.897 519 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 519 A C 1.608 179.076 177.584 -0.194 0.000 1.181 519 A CA 1.573 53.522 52.037 -0.147 0.000 0.620 519 A CB -0.881 18.030 19.000 -0.150 0.000 0.821 519 A HN 0.738 nan 8.150 nan 0.000 0.443 520 N N -1.584 116.937 118.700 -0.297 0.000 2.313 520 N HA 0.286 5.026 4.740 -0.000 0.000 0.207 520 N C 0.908 176.288 175.510 -0.217 0.000 1.141 520 N CA 0.736 53.602 53.050 -0.307 0.000 0.830 520 N CB 0.253 38.440 38.487 -0.500 0.000 1.008 520 N HN 0.576 nan 8.380 nan 0.000 0.481 521 G N 1.005 109.709 108.800 -0.159 0.000 2.175 521 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 521 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 521 G C 0.655 175.518 174.900 -0.062 0.000 0.982 521 G CA 0.217 45.262 45.100 -0.091 0.000 0.641 521 G HN 0.317 nan 8.290 nan 0.000 0.527 522 L N -0.494 120.665 121.223 -0.105 0.000 2.156 522 L HA 0.225 4.565 4.340 -0.000 0.000 0.208 522 L C 1.102 178.009 176.870 0.062 0.000 1.095 522 L CA 0.942 55.758 54.840 -0.040 0.000 0.770 522 L CB -0.023 41.886 42.059 -0.249 0.000 0.914 522 L HN 0.202 nan 8.230 nan 0.000 0.439 523 V N -0.656 119.244 119.914 -0.023 0.000 2.680 523 V HA 0.152 4.272 4.120 -0.000 0.000 0.309 523 V C 0.082 176.110 176.094 -0.111 0.000 1.052 523 V CA -0.643 61.641 62.300 -0.026 0.000 0.908 523 V CB 2.216 34.029 31.823 -0.016 0.000 1.001 523 V HN 0.037 nan 8.190 nan 0.000 0.431 524 D N 1.539 121.795 120.400 -0.240 0.000 2.144 524 D HA 0.029 4.669 4.640 -0.000 0.000 0.207 524 D C 0.934 177.067 176.300 -0.279 0.000 0.970 524 D CA 1.297 55.075 54.000 -0.369 0.000 0.853 524 D CB 0.498 40.783 40.800 -0.857 0.000 1.007 524 D HN 0.625 nan 8.370 nan 0.000 0.469 525 S N -0.772 114.758 115.700 -0.282 0.000 2.661 525 S HA 0.552 5.022 4.470 -0.000 0.000 0.285 525 S C -1.100 173.492 174.600 -0.014 0.000 1.138 525 S CA -0.924 57.238 58.200 -0.064 0.000 0.855 525 S CB 1.409 64.658 63.200 0.081 0.000 1.136 525 S HN 0.014 nan 8.310 nan 0.000 0.484 526 L N 2.317 123.558 121.223 0.029 0.000 2.255 526 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 526 L C 0.843 177.753 176.870 0.067 0.000 1.046 526 L CA 0.034 54.902 54.840 0.046 0.000 0.816 526 L CB 0.652 42.741 42.059 0.049 0.000 1.197 526 L HN 1.091 nan 8.230 nan 0.000 0.427 527 G N 2.596 111.439 108.800 0.071 0.000 2.791 527 G HA2 0.511 4.471 3.960 -0.000 0.000 0.158 527 G HA3 0.511 4.471 3.960 -0.000 0.000 0.158 527 G C -1.974 172.967 174.900 0.069 0.000 1.193 527 G CA -0.127 45.021 45.100 0.080 0.000 1.032 527 G HN 0.569 nan 8.290 nan 0.000 0.557 528 D N -2.261 118.169 120.400 0.051 0.000 2.643 528 D HA 0.452 5.092 4.640 -0.000 0.000 0.283 528 D C 0.603 176.899 176.300 -0.007 0.000 1.242 528 D CA -0.797 53.189 54.000 -0.023 0.000 0.863 528 D CB 0.846 41.583 40.800 -0.104 0.000 1.382 528 D HN 0.292 nan 8.370 nan 0.000 0.444 529 F N 1.111 120.902 119.950 -0.266 0.000 2.063 529 F HA -0.338 4.189 4.527 -0.000 0.000 0.296 529 F C 1.539 177.344 175.800 0.008 0.000 1.093 529 F CA 2.533 60.465 58.000 -0.112 0.000 1.229 529 F CB -0.406 38.563 39.000 -0.052 0.000 0.971 529 F HN 0.366 nan 8.300 nan 0.000 0.491 530 D N 0.453 120.917 120.400 0.107 0.000 2.160 530 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 530 D C 1.992 178.283 176.300 -0.015 0.000 1.003 530 D CA 1.940 55.999 54.000 0.099 0.000 0.846 530 D CB -0.790 40.150 40.800 0.233 0.000 0.949 530 D HN 0.416 nan 8.370 nan 0.000 0.446 531 D N 0.686 121.101 120.400 0.024 0.000 2.104 531 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 531 D C 2.050 178.348 176.300 -0.003 0.000 0.994 531 D CA 1.445 55.462 54.000 0.029 0.000 0.830 531 D CB -0.401 40.443 40.800 0.074 0.000 0.959 531 D HN 0.178 nan 8.370 nan 0.000 0.452 532 A N 1.302 124.107 122.820 -0.025 0.000 1.859 532 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 532 A C 2.674 180.161 177.584 -0.161 0.000 1.209 532 A CA 2.337 54.338 52.037 -0.061 0.000 0.639 532 A CB -1.134 17.819 19.000 -0.079 0.000 0.835 532 A HN 0.151 nan 8.150 nan 0.000 0.450 533 V N -0.119 119.593 119.914 -0.338 0.000 2.252 533 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 533 V C 3.074 179.076 176.094 -0.153 0.000 1.056 533 V CA 2.416 64.546 62.300 -0.284 0.000 1.022 533 V CB -1.541 30.096 31.823 -0.310 0.000 0.641 533 V HN 0.719 nan 8.190 nan 0.000 0.445 534 A N -0.030 122.723 122.820 -0.113 0.000 1.869 534 A HA -0.363 3.957 4.320 -0.000 0.000 0.218 534 A C 2.231 179.753 177.584 -0.104 0.000 1.203 534 A CA 2.740 54.728 52.037 -0.081 0.000 0.638 534 A CB -0.686 18.286 19.000 -0.046 0.000 0.831 534 A HN 0.485 nan 8.150 nan 0.000 0.450 535 K N -0.097 120.234 120.400 -0.115 0.000 2.113 535 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 535 K C 1.994 178.506 176.600 -0.147 0.000 1.047 535 K CA 1.753 57.932 56.287 -0.180 0.000 0.928 535 K CB -0.602 31.754 32.500 -0.240 0.000 0.716 535 K HN 0.413 nan 8.250 nan 0.000 0.446 536 A N 0.390 123.142 122.820 -0.113 0.000 1.858 536 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 536 A C 2.395 179.912 177.584 -0.111 0.000 1.190 536 A CA 2.207 54.182 52.037 -0.103 0.000 0.617 536 A CB -1.242 17.698 19.000 -0.100 0.000 0.827 536 A HN 0.412 nan 8.150 nan 0.000 0.443 537 A N -0.508 122.240 122.820 -0.119 0.000 1.940 537 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 537 A C 2.055 179.578 177.584 -0.101 0.000 1.176 537 A CA 1.905 53.872 52.037 -0.117 0.000 0.631 537 A CB -0.539 18.391 19.000 -0.117 0.000 0.814 537 A HN 0.720 nan 8.150 nan 0.000 0.446 538 E N -0.009 120.129 120.200 -0.104 0.000 2.047 538 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 538 E C 1.551 178.093 176.600 -0.098 0.000 0.987 538 E CA 0.898 57.238 56.400 -0.100 0.000 0.799 538 E CB -0.226 29.405 29.700 -0.116 0.000 0.752 538 E HN 0.599 nan 8.360 nan 0.000 0.449 539 L N 0.234 121.392 121.223 -0.108 0.000 2.633 539 L HA -0.057 4.283 4.340 -0.000 0.000 0.235 539 L C 1.415 178.240 176.870 -0.075 0.000 1.163 539 L CA 0.374 55.160 54.840 -0.090 0.000 0.859 539 L CB -0.220 41.785 42.059 -0.090 0.000 0.973 539 L HN 0.241 nan 8.230 nan 0.000 0.451 540 A N -1.178 121.595 122.820 -0.079 0.000 1.936 540 A HA 0.492 4.812 4.320 -0.000 0.000 0.197 540 A C 0.107 177.650 177.584 -0.068 0.000 2.189 540 A CA -0.051 51.943 52.037 -0.072 0.000 1.491 540 A CB 0.998 19.949 19.000 -0.081 0.000 1.021 540 A HN 0.039 nan 8.150 nan 0.000 0.537 541 K N -1.800 118.555 120.400 -0.076 0.000 2.610 541 K HA 0.488 4.808 4.320 -0.000 0.000 0.267 541 K C -1.012 175.542 176.600 -0.076 0.000 0.943 541 K CA 0.402 56.648 56.287 -0.068 0.000 0.862 541 K CB 1.814 34.280 32.500 -0.056 0.000 1.376 541 K HN 0.873 nan 8.250 nan 0.000 0.412 542 V N 1.029 120.904 119.914 -0.065 0.000 0.663 542 V HA -0.178 3.942 4.120 -0.000 0.000 0.092 542 V C -1.193 174.873 176.094 -0.047 0.000 1.181 542 V CA 0.632 62.901 62.300 -0.052 0.000 3.188 542 V CB -0.569 31.226 31.823 -0.047 0.000 0.402 542 V HN 0.766 nan 8.190 nan 0.000 0.388 543 K N 1.817 122.187 120.400 -0.051 0.000 2.756 543 K HA 0.365 4.685 4.320 -0.000 0.000 0.218 543 K C -0.367 176.201 176.600 -0.052 0.000 1.057 543 K CA -0.361 55.907 56.287 -0.031 0.000 1.056 543 K CB 1.024 33.524 32.500 0.000 0.000 1.235 543 K HN 0.575 nan 8.250 nan 0.000 0.547 544 Q N 4.060 123.804 119.800 -0.094 0.000 2.256 544 Q HA 0.325 4.665 4.340 -0.000 0.000 0.232 544 Q C -0.676 175.271 176.000 -0.089 0.000 0.965 544 Q CA -0.494 55.194 55.803 -0.192 0.000 0.908 544 Q CB 1.239 29.822 28.738 -0.257 0.000 1.209 544 Q HN 0.519 nan 8.270 nan 0.000 0.489 545 W N 0.391 121.602 121.300 -0.148 0.000 2.992 545 W HA 0.517 5.177 4.660 -0.000 0.000 0.342 545 W C -1.473 174.923 176.519 -0.206 0.000 1.176 545 W CA -0.982 56.265 57.345 -0.165 0.000 1.118 545 W CB 0.325 29.757 29.460 -0.047 0.000 1.457 545 W HN 0.701 nan 8.180 nan 0.000 0.573 546 H N 1.510 120.840 119.070 0.433 0.000 2.489 546 H HA 0.361 4.917 4.556 -0.000 0.000 0.322 546 H C -0.140 175.471 175.328 0.471 0.000 1.091 546 H CA -0.634 55.587 56.048 0.289 0.000 1.291 546 H CB 1.945 31.849 29.762 0.236 0.000 1.436 546 H HN -0.030 nan 8.280 nan 0.000 0.480 547 L N 3.403 124.863 121.223 0.395 0.000 2.272 547 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 547 L C -0.256 176.655 176.870 0.068 0.000 1.032 547 L CA -0.419 54.592 54.840 0.285 0.000 0.810 547 L CB 1.035 43.216 42.059 0.203 0.000 1.205 547 L HN 0.760 nan 8.230 nan 0.000 0.422 548 E N 3.179 123.380 120.200 0.001 0.000 2.248 548 E HA 0.463 4.813 4.350 -0.000 0.000 0.272 548 E C -1.350 175.142 176.600 -0.181 0.000 1.008 548 E CA -0.048 56.358 56.400 0.010 0.000 0.856 548 E CB 1.555 31.354 29.700 0.165 0.000 1.120 548 E HN 0.326 nan 8.360 nan 0.000 0.397 549 Y N 0.000 120.394 120.300 0.157 0.000 2.660 549 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 549 Y CA 0.000 58.192 58.100 0.153 0.000 1.940 549 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 549 Y HN 0.000 nan 8.280 nan 0.000 0.758