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 1sw1_1_B DATA FIRST_RESID 6 DATA SEQUENCE ERVVIGSKPF NEQYILANXI AILLEENGYK AEVKEGLGGT LVNYEALKRN DATA SEQUENCE DIQLYVEYTG TAYNVILRKQ PPELWDQQYI FDEVKKGLLE ADGVVVAAKL DATA SEQUENCE GFRDDYALAV RADWAEENGV EKISDLAEFA DQLVFGSDPE FASRPDGLPQ DATA SEQUENCE IKKVYGFEFK EVKQXEPTLX YEAIKNKQVD VIPAYTTDSR VDLFNLKILE DATA SEQUENCE DDKGALPPYD AIIIVNGNTA KDEKLISVLK LLEDRIDTDT XRALNYQYDV DATA SEQUENCE EKKDAREIAX SFLKEQGLVK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.700 176.600 0.166 0.000 1.382 6 E CA 0.000 56.479 56.400 0.132 0.000 0.976 6 E CB 0.000 29.864 29.700 0.273 0.000 0.812 7 R N 2.357 122.922 120.500 0.109 0.000 2.255 7 R HA 0.556 4.897 4.340 0.002 0.000 0.326 7 R C -1.461 174.883 176.300 0.074 0.000 0.986 7 R CA -0.371 55.782 56.100 0.089 0.000 0.847 7 R CB 1.039 31.371 30.300 0.053 0.000 1.111 7 R HN 0.180 nan 8.270 nan 0.000 0.452 8 V N 5.861 125.814 119.914 0.066 0.000 2.378 8 V HA 0.323 4.444 4.120 0.002 0.000 0.288 8 V C -0.482 175.622 176.094 0.016 0.000 1.016 8 V CA -0.835 61.478 62.300 0.022 0.000 0.840 8 V CB 1.711 33.517 31.823 -0.029 0.000 0.994 8 V HN 0.522 nan 8.190 nan 0.000 0.431 9 V N 6.704 126.626 119.914 0.013 0.000 2.370 9 V HA 0.495 4.616 4.120 0.002 0.000 0.279 9 V C -0.086 176.018 176.094 0.017 0.000 1.029 9 V CA -0.341 61.968 62.300 0.015 0.000 0.870 9 V CB 1.499 33.330 31.823 0.013 0.000 0.984 9 V HN 0.681 nan 8.190 nan 0.000 0.451 10 I N 4.076 124.659 120.570 0.023 0.000 2.354 10 I HA 0.570 4.741 4.170 0.002 0.000 0.292 10 I C 1.048 177.190 176.117 0.040 0.000 0.989 10 I CA -0.123 61.199 61.300 0.036 0.000 1.188 10 I CB 1.601 39.618 38.000 0.028 0.000 1.342 10 I HN 0.702 nan 8.210 nan 0.000 0.457 11 G N 3.716 112.552 108.800 0.060 0.000 2.621 11 G HA2 0.597 4.558 3.960 0.002 0.000 0.271 11 G HA3 0.597 4.558 3.960 0.002 0.000 0.271 11 G C -0.596 174.305 174.900 0.002 0.000 1.236 11 G CA -0.242 44.857 45.100 -0.001 0.000 0.958 11 G HN 0.698 nan 8.290 nan 0.000 0.512 12 S N -1.143 114.517 115.700 -0.067 0.000 2.548 12 S HA 0.471 4.942 4.470 0.002 0.000 0.278 12 S C -0.902 173.611 174.600 -0.145 0.000 1.150 12 S CA -1.043 57.095 58.200 -0.102 0.000 0.907 12 S CB 1.749 64.914 63.200 -0.057 0.000 1.108 12 S HN 0.675 nan 8.310 nan 0.000 0.459 13 K N 1.513 121.781 120.400 -0.220 0.000 2.090 13 K HA 0.489 4.810 4.320 0.002 0.000 0.250 13 K C -2.534 173.878 176.600 -0.314 0.000 1.004 13 K CA -2.333 53.859 56.287 -0.158 0.000 0.919 13 K CB 0.409 32.895 32.500 -0.023 0.000 1.045 13 K HN 0.429 nan 8.250 nan 0.000 0.471 14 P HA 0.135 nan 4.420 nan 0.000 0.219 14 P C -1.435 175.957 177.300 0.153 0.000 1.832 14 P CA -0.119 63.020 63.100 0.064 0.000 1.014 14 P CB -0.626 31.213 31.700 0.232 0.000 1.939 15 F N -1.141 118.547 119.950 -0.437 0.000 2.719 15 F HA 0.382 4.910 4.527 0.001 0.000 0.309 15 F C 1.031 176.537 175.800 -0.489 0.000 1.138 15 F CA -1.350 56.517 58.000 -0.222 0.000 0.943 15 F CB -0.181 38.857 39.000 0.063 0.000 1.304 15 F HN -0.149 nan 8.300 nan 0.000 0.445 16 N N 1.004 119.692 118.700 -0.020 0.000 2.150 16 N HA -0.390 4.351 4.740 0.002 0.000 0.196 16 N C 1.155 176.475 175.510 -0.317 0.000 0.982 16 N CA 2.472 55.365 53.050 -0.262 0.000 0.896 16 N CB -1.028 37.462 38.487 0.006 0.000 1.077 16 N HN 0.916 nan 8.380 nan 0.000 0.621 17 E N -0.394 119.734 120.200 -0.120 0.000 2.274 17 E HA -0.157 4.194 4.350 0.002 0.000 0.194 17 E C 1.641 178.118 176.600 -0.206 0.000 0.996 17 E CA 0.713 57.047 56.400 -0.109 0.000 0.840 17 E CB -0.238 29.490 29.700 0.046 0.000 0.772 17 E HN 0.447 nan 8.360 nan 0.000 0.491 18 Q N 0.305 119.813 119.800 -0.487 0.000 2.046 18 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 18 Q C 1.990 177.777 176.000 -0.355 0.000 0.975 18 Q CA 1.425 56.913 55.803 -0.524 0.000 0.836 18 Q CB -0.415 27.767 28.738 -0.927 0.000 0.896 18 Q HN 0.467 nan 8.270 nan 0.000 0.428 19 Y N 0.703 120.844 120.300 -0.265 0.000 2.128 19 Y HA -0.190 4.361 4.550 0.002 0.000 0.284 19 Y C 2.314 178.121 175.900 -0.155 0.000 1.154 19 Y CA 0.674 58.647 58.100 -0.211 0.000 1.149 19 Y CB -0.865 37.403 38.460 -0.320 0.000 0.976 19 Y HN 0.049 nan 8.280 nan 0.000 0.505 20 I N -0.652 119.890 120.570 -0.047 0.000 2.202 20 I HA -0.286 3.886 4.170 0.002 0.000 0.242 20 I C 2.216 178.320 176.117 -0.022 0.000 1.091 20 I CA 1.275 62.555 61.300 -0.032 0.000 1.368 20 I CB -0.504 37.450 38.000 -0.077 0.000 1.058 20 I HN 0.146 nan 8.210 nan 0.000 0.410 21 L N 0.298 121.495 121.223 -0.045 0.000 2.056 21 L HA -0.160 4.181 4.340 0.002 0.000 0.207 21 L C 2.825 179.695 176.870 -0.000 0.000 1.078 21 L CA 1.192 56.022 54.840 -0.018 0.000 0.749 21 L CB -0.759 41.298 42.059 -0.004 0.000 0.901 21 L HN 0.231 nan 8.230 nan 0.000 0.433 22 A N -0.287 122.529 122.820 -0.006 0.000 1.940 22 A HA -0.131 4.190 4.320 0.002 0.000 0.219 22 A C 1.419 179.021 177.584 0.030 0.000 1.176 22 A CA 1.139 53.185 52.037 0.015 0.000 0.631 22 A CB -0.558 18.456 19.000 0.023 0.000 0.814 22 A HN 0.410 nan 8.150 nan 0.000 0.446 26 A N 1.651 124.485 122.820 0.024 0.000 1.892 26 A HA -0.168 4.153 4.320 0.002 0.000 0.218 26 A C 2.119 179.729 177.584 0.043 0.000 1.188 26 A CA 2.163 54.218 52.037 0.031 0.000 0.631 26 A CB -0.767 18.254 19.000 0.036 0.000 0.822 26 A HN 0.422 nan 8.150 nan 0.000 0.447 27 I N -0.530 120.069 120.570 0.049 0.000 2.179 27 I HA -0.268 3.903 4.170 0.002 0.000 0.242 27 I C 2.456 178.606 176.117 0.056 0.000 1.088 27 I CA 1.232 62.564 61.300 0.053 0.000 1.357 27 I CB -0.336 37.699 38.000 0.058 0.000 1.051 27 I HN 0.299 nan 8.210 nan 0.000 0.409 28 L N 0.056 121.311 121.223 0.053 0.000 2.046 28 L HA -0.238 4.103 4.340 0.002 0.000 0.208 28 L C 2.531 179.440 176.870 0.064 0.000 1.077 28 L CA 1.373 56.244 54.840 0.052 0.000 0.747 28 L CB -0.443 41.643 42.059 0.045 0.000 0.896 28 L HN 0.289 nan 8.230 nan 0.000 0.432 29 L N -0.666 120.588 121.223 0.050 0.000 2.027 29 L HA -0.218 4.124 4.340 0.002 0.000 0.206 29 L C 2.488 179.473 176.870 0.192 0.000 1.074 29 L CA 1.298 56.187 54.840 0.082 0.000 0.745 29 L CB -0.483 41.556 42.059 -0.034 0.000 0.898 29 L HN 0.267 nan 8.230 nan 0.000 0.433 30 E N -0.174 120.101 120.200 0.124 0.000 2.118 30 E HA -0.221 4.130 4.350 0.002 0.000 0.195 30 E C 1.957 178.611 176.600 0.089 0.000 0.992 30 E CA 1.005 57.469 56.400 0.108 0.000 0.804 30 E CB 0.055 29.798 29.700 0.072 0.000 0.741 30 E HN 0.390 nan 8.360 nan 0.000 0.458 31 E N 0.258 120.506 120.200 0.081 0.000 2.418 31 E HA -0.043 4.308 4.350 0.002 0.000 0.197 31 E C 0.679 177.320 176.600 0.068 0.000 1.026 31 E CA 0.448 56.884 56.400 0.060 0.000 0.862 31 E CB 0.032 29.761 29.700 0.049 0.000 0.799 31 E HN 0.255 nan 8.360 nan 0.000 0.518 32 N N -0.295 118.474 118.700 0.115 0.000 2.282 32 N HA 0.106 4.847 4.740 0.002 0.000 0.240 32 N C 0.559 176.113 175.510 0.073 0.000 1.182 32 N CA 0.510 53.635 53.050 0.124 0.000 0.874 32 N CB 1.652 40.252 38.487 0.189 0.000 1.126 32 N HN 0.174 nan 8.380 nan 0.000 0.516 33 G N 0.511 109.323 108.800 0.020 0.000 2.157 33 G HA2 -0.263 3.698 3.960 0.002 0.000 0.239 33 G HA3 -0.263 3.698 3.960 0.002 0.000 0.239 33 G C -0.354 174.418 174.900 -0.214 0.000 0.982 33 G CA -0.178 44.851 45.100 -0.119 0.000 0.650 33 G HN 0.326 nan 8.290 nan 0.000 0.527 34 Y N 0.160 120.466 120.300 0.009 0.000 2.403 34 Y HA 0.643 5.194 4.550 0.002 0.000 0.323 34 Y C 0.812 176.719 175.900 0.010 0.000 1.226 34 Y CA -0.595 57.511 58.100 0.010 0.000 1.235 34 Y CB 1.067 39.533 38.460 0.011 0.000 1.248 34 Y HN -0.018 nan 8.280 nan 0.000 0.489 35 K N 1.564 122.069 120.400 0.174 0.000 2.240 35 K HA 0.712 5.033 4.320 0.002 0.000 0.271 35 K C -0.991 175.677 176.600 0.112 0.000 1.018 35 K CA -0.336 56.016 56.287 0.108 0.000 0.874 35 K CB 1.204 33.745 32.500 0.068 0.000 1.098 35 K HN 0.660 nan 8.250 nan 0.000 0.458 36 A N 3.046 125.916 122.820 0.083 0.000 2.401 36 A HA 0.585 4.906 4.320 0.002 0.000 0.310 36 A C -1.176 176.434 177.584 0.043 0.000 1.075 36 A CA -0.741 51.330 52.037 0.057 0.000 0.746 36 A CB 1.008 20.035 19.000 0.045 0.000 1.277 36 A HN 0.807 nan 8.150 nan 0.000 0.425 37 E N 0.856 121.076 120.200 0.034 0.000 2.340 37 E HA 0.601 4.952 4.350 0.002 0.000 0.273 37 E C -1.773 174.844 176.600 0.029 0.000 0.891 37 E CA -0.818 55.601 56.400 0.031 0.000 0.757 37 E CB 1.949 31.665 29.700 0.028 0.000 1.231 37 E HN 0.303 nan 8.360 nan 0.000 0.439 38 V N 2.414 122.347 119.914 0.033 0.000 2.406 38 V HA 0.254 4.375 4.120 0.002 0.000 0.272 38 V C -0.072 176.045 176.094 0.037 0.000 1.043 38 V CA -0.623 61.700 62.300 0.039 0.000 0.915 38 V CB 0.941 32.795 31.823 0.052 0.000 0.988 38 V HN 0.634 nan 8.190 nan 0.000 0.466 39 K N 4.874 125.294 120.400 0.034 0.000 2.253 39 K HA 0.402 4.723 4.320 0.002 0.000 0.277 39 K C -0.194 176.432 176.600 0.043 0.000 1.053 39 K CA 0.008 56.312 56.287 0.028 0.000 0.892 39 K CB 0.642 33.150 32.500 0.013 0.000 1.102 39 K HN 0.766 nan 8.250 nan 0.000 0.469 40 E N 2.092 122.324 120.200 0.054 0.000 2.202 40 E HA 0.470 4.821 4.350 0.002 0.000 0.272 40 E C 0.173 176.812 176.600 0.065 0.000 0.951 40 E CA -0.555 55.898 56.400 0.089 0.000 0.813 40 E CB 1.563 31.320 29.700 0.094 0.000 1.151 40 E HN 0.802 nan 8.360 nan 0.000 0.398 41 G N 1.302 110.152 108.800 0.082 0.000 2.175 41 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 41 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 41 G C 0.806 175.730 174.900 0.040 0.000 0.982 41 G CA 0.265 45.404 45.100 0.065 0.000 0.641 41 G HN 0.497 nan 8.290 nan 0.000 0.527 42 L N -0.026 121.209 121.223 0.021 0.000 2.042 42 L HA 0.302 4.643 4.340 0.002 0.000 0.210 42 L C 2.061 178.937 176.870 0.011 0.000 1.076 42 L CA 2.204 57.045 54.840 0.002 0.000 0.749 42 L CB -0.568 41.472 42.059 -0.031 0.000 0.893 42 L HN 1.227 nan 8.230 nan 0.000 0.432 43 G N -2.121 106.690 108.800 0.019 0.000 2.247 43 G HA2 0.158 4.119 3.960 0.002 0.000 0.229 43 G HA3 0.158 4.119 3.960 0.002 0.000 0.229 43 G C -0.278 174.644 174.900 0.038 0.000 1.345 43 G CA -0.515 44.608 45.100 0.038 0.000 1.100 43 G HN 0.340 nan 8.290 nan 0.000 0.473 44 G N -1.639 107.194 108.800 0.055 0.000 2.695 44 G HA2 0.508 4.470 3.960 0.002 0.000 0.213 44 G HA3 0.508 4.470 3.960 0.002 0.000 0.213 44 G C 1.324 176.257 174.900 0.056 0.000 1.406 44 G CA 1.443 46.594 45.100 0.086 0.000 1.049 44 G HN 1.086 nan 8.290 nan 0.000 0.573 45 T N 0.475 115.096 114.554 0.111 0.000 2.622 45 T HA -0.125 4.226 4.350 0.002 0.000 0.266 45 T C 2.490 177.257 174.700 0.111 0.000 1.047 45 T CA 1.364 63.544 62.100 0.134 0.000 1.159 45 T CB -0.433 68.536 68.868 0.169 0.000 0.863 45 T HN 0.196 nan 8.240 nan 0.000 0.422 46 L N 0.690 121.974 121.223 0.102 0.000 2.046 46 L HA -0.076 4.265 4.340 0.002 0.000 0.208 46 L C 2.671 179.596 176.870 0.092 0.000 1.077 46 L CA 0.913 55.820 54.840 0.113 0.000 0.747 46 L CB -0.611 41.498 42.059 0.084 0.000 0.896 46 L HN 0.165 nan 8.230 nan 0.000 0.432 47 V N -0.273 119.665 119.914 0.040 0.000 2.453 47 V HA -0.223 3.898 4.120 0.002 0.000 0.247 47 V C 2.195 178.257 176.094 -0.053 0.000 1.048 47 V CA 1.515 63.818 62.300 0.005 0.000 1.049 47 V CB -0.622 31.202 31.823 0.001 0.000 0.672 47 V HN 0.484 nan 8.190 nan 0.000 0.457 48 N N -0.654 117.963 118.700 -0.140 0.000 2.142 48 N HA -0.196 4.545 4.740 0.002 0.000 0.186 48 N C 1.899 177.259 175.510 -0.250 0.000 1.023 48 N CA 1.742 54.570 53.050 -0.370 0.000 0.852 48 N CB -0.191 37.806 38.487 -0.817 0.000 0.998 48 N HN 0.614 nan 8.380 nan 0.000 0.424 49 Y N 2.189 122.415 120.300 -0.124 0.000 2.242 49 Y HA -0.109 4.442 4.550 0.002 0.000 0.291 49 Y C 2.327 178.261 175.900 0.057 0.000 1.137 49 Y CA 1.207 59.372 58.100 0.108 0.000 1.181 49 Y CB 0.168 38.721 38.460 0.156 0.000 0.989 49 Y HN -0.029 nan 8.280 nan 0.000 0.527 50 E N 0.191 120.413 120.200 0.036 0.000 2.072 50 E HA -0.195 4.156 4.350 0.002 0.000 0.191 50 E C 2.370 178.920 176.600 -0.083 0.000 0.985 50 E CA 1.062 57.446 56.400 -0.027 0.000 0.801 50 E CB -0.580 29.133 29.700 0.022 0.000 0.750 50 E HN 0.567 nan 8.360 nan 0.000 0.452 51 A N 1.158 123.934 122.820 -0.075 0.000 1.933 51 A HA -0.152 4.169 4.320 0.002 0.000 0.218 51 A C 2.243 179.777 177.584 -0.083 0.000 1.175 51 A CA 1.157 53.152 52.037 -0.071 0.000 0.628 51 A CB -0.512 18.445 19.000 -0.071 0.000 0.814 51 A HN 0.232 nan 8.150 nan 0.000 0.444 52 L N -0.294 120.863 121.223 -0.111 0.000 2.027 52 L HA -0.088 4.253 4.340 0.002 0.000 0.206 52 L C 2.211 178.981 176.870 -0.167 0.000 1.074 52 L CA 2.167 56.946 54.840 -0.101 0.000 0.745 52 L CB -0.450 41.572 42.059 -0.063 0.000 0.898 52 L HN 0.294 nan 8.230 nan 0.000 0.433 53 K N -0.668 119.569 120.400 -0.272 0.000 2.147 53 K HA -0.113 4.208 4.320 0.002 0.000 0.205 53 K C 1.849 178.383 176.600 -0.111 0.000 1.049 53 K CA 1.396 57.550 56.287 -0.223 0.000 0.936 53 K CB -0.042 32.311 32.500 -0.246 0.000 0.722 53 K HN 0.343 nan 8.250 nan 0.000 0.446 54 R N 0.316 120.763 120.500 -0.088 0.000 2.334 54 R HA 0.102 4.443 4.340 0.002 0.000 0.220 54 R C 0.179 176.454 176.300 -0.040 0.000 0.917 54 R CA -0.078 55.992 56.100 -0.051 0.000 1.073 54 R CB 0.128 30.404 30.300 -0.039 0.000 1.056 54 R HN 0.182 nan 8.270 nan 0.000 0.506 55 N N 1.053 119.724 118.700 -0.047 0.000 2.741 55 N HA -0.197 4.544 4.740 0.002 0.000 0.251 55 N C -0.209 175.289 175.510 -0.021 0.000 1.112 55 N CA 1.010 54.041 53.050 -0.031 0.000 0.750 55 N CB -0.685 37.789 38.487 -0.022 0.000 1.119 55 N HN 0.337 nan 8.380 nan 0.000 0.561 56 D N 0.200 120.585 120.400 -0.025 0.000 2.178 56 D HA 0.012 4.653 4.640 0.002 0.000 0.202 56 D C 1.425 177.717 176.300 -0.014 0.000 0.974 56 D CA 1.114 55.103 54.000 -0.018 0.000 0.841 56 D CB 0.364 41.150 40.800 -0.022 0.000 0.953 56 D HN 0.693 nan 8.370 nan 0.000 0.478 57 I N -2.923 117.637 120.570 -0.016 0.000 3.002 57 I HA 0.361 4.532 4.170 0.002 0.000 0.310 57 I C 0.245 176.364 176.117 0.004 0.000 1.087 57 I CA -0.847 60.453 61.300 -0.000 0.000 1.017 57 I CB 2.139 40.143 38.000 0.006 0.000 1.226 57 I HN -0.455 nan 8.210 nan 0.000 0.443 58 Q N 2.257 122.063 119.800 0.011 0.000 2.378 58 Q HA 0.461 4.802 4.340 0.002 0.000 0.229 58 Q C -0.583 175.419 176.000 0.003 0.000 0.882 58 Q CA 0.476 56.277 55.803 -0.002 0.000 0.936 58 Q CB 0.710 29.439 28.738 -0.014 0.000 1.092 58 Q HN 0.688 nan 8.270 nan 0.000 0.535 59 L N -3.351 117.894 121.223 0.037 0.000 2.710 59 L HA 0.713 5.054 4.340 0.002 0.000 0.260 59 L C -1.260 175.698 176.870 0.146 0.000 0.993 59 L CA -1.573 53.289 54.840 0.036 0.000 0.877 59 L CB 0.987 43.027 42.059 -0.032 0.000 1.461 59 L HN 0.029 nan 8.230 nan 0.000 0.413 60 Y N -1.108 119.166 120.300 -0.043 0.000 2.725 60 Y HA 0.843 5.394 4.550 0.002 0.000 0.333 60 Y C -1.704 174.151 175.900 -0.076 0.000 1.242 60 Y CA -1.570 56.500 58.100 -0.050 0.000 1.059 60 Y CB 1.269 39.710 38.460 -0.031 0.000 1.306 60 Y HN 0.411 nan 8.280 nan 0.000 0.454 61 V N 2.719 122.591 119.914 -0.069 0.000 2.385 61 V HA 0.414 4.535 4.120 0.002 0.000 0.269 61 V C -0.236 175.668 176.094 -0.317 0.000 1.043 61 V CA -0.038 62.108 62.300 -0.258 0.000 0.906 61 V CB 0.487 32.197 31.823 -0.188 0.000 0.995 61 V HN 0.739 nan 8.190 nan 0.000 0.467 62 E N 3.918 123.797 120.200 -0.535 0.000 2.334 62 E HA 0.614 4.965 4.350 0.002 0.000 0.256 62 E C -1.700 174.535 176.600 -0.609 0.000 0.958 62 E CA -0.689 55.498 56.400 -0.356 0.000 0.821 62 E CB 1.605 31.111 29.700 -0.324 0.000 1.269 62 E HN 0.457 nan 8.360 nan 0.000 0.413 63 Y N -0.448 119.846 120.300 -0.009 0.000 2.442 63 Y HA 0.194 4.745 4.550 0.001 0.000 0.344 63 Y C 1.471 177.384 175.900 0.022 0.000 0.976 63 Y CA -0.272 57.834 58.100 0.011 0.000 1.040 63 Y CB 2.107 40.620 38.460 0.088 0.000 1.228 63 Y HN 0.610 nan 8.280 nan 0.000 0.451 64 T N -1.712 112.902 114.554 0.101 0.000 2.635 64 T HA -0.216 4.135 4.350 0.002 0.000 0.267 64 T C 2.069 176.776 174.700 0.012 0.000 1.040 64 T CA 1.658 63.772 62.100 0.023 0.000 1.156 64 T CB -0.822 68.061 68.868 0.026 0.000 0.863 64 T HN 0.911 nan 8.240 nan 0.000 0.430 65 G N 0.887 109.621 108.800 -0.110 0.000 2.432 65 G HA2 -0.141 3.820 3.960 0.002 0.000 0.219 65 G HA3 -0.141 3.820 3.960 0.002 0.000 0.219 65 G C 1.698 176.610 174.900 0.020 0.000 1.135 65 G CA 1.333 46.222 45.100 -0.351 0.000 0.767 65 G HN 0.558 nan 8.290 nan 0.000 0.550 66 T N 1.499 116.214 114.554 0.269 0.000 2.737 66 T HA 0.081 4.432 4.350 0.002 0.000 0.265 66 T C 2.845 177.631 174.700 0.144 0.000 1.038 66 T CA 1.339 63.610 62.100 0.285 0.000 1.144 66 T CB -0.326 68.739 68.868 0.329 0.000 0.866 66 T HN 0.352 nan 8.240 nan 0.000 0.434 67 A N 0.349 123.224 122.820 0.091 0.000 1.933 67 A HA -0.096 4.225 4.320 0.002 0.000 0.218 67 A C 2.087 179.669 177.584 -0.003 0.000 1.175 67 A CA 1.447 53.471 52.037 -0.022 0.000 0.628 67 A CB -0.981 17.980 19.000 -0.066 0.000 0.814 67 A HN 0.594 nan 8.150 nan 0.000 0.444 68 Y N 0.882 121.154 120.300 -0.048 0.000 2.163 68 Y HA -0.174 4.378 4.550 0.003 0.000 0.288 68 Y C 2.362 178.275 175.900 0.023 0.000 1.136 68 Y CA 2.246 60.338 58.100 -0.014 0.000 1.147 68 Y CB -0.025 38.449 38.460 0.023 0.000 0.987 68 Y HN 0.335 nan 8.280 nan 0.000 0.509 69 N N -0.990 117.846 118.700 0.227 0.000 2.368 69 N HA -0.057 4.684 4.740 0.002 0.000 0.178 69 N C 1.705 177.255 175.510 0.066 0.000 1.021 69 N CA 1.429 54.588 53.050 0.181 0.000 0.875 69 N CB 0.110 38.739 38.487 0.236 0.000 1.020 69 N HN 0.245 nan 8.380 nan 0.000 0.433 70 V N 1.283 121.233 119.914 0.060 0.000 2.492 70 V HA 0.073 4.194 4.120 0.002 0.000 0.241 70 V C 2.182 178.258 176.094 -0.030 0.000 1.041 70 V CA 0.754 63.074 62.300 0.032 0.000 1.057 70 V CB 0.038 31.904 31.823 0.072 0.000 0.711 70 V HN 0.093 nan 8.190 nan 0.000 0.468 71 I N -0.500 120.015 120.570 -0.092 0.000 2.296 71 I HA -0.076 4.095 4.170 0.002 0.000 0.242 71 I C 2.070 178.075 176.117 -0.186 0.000 1.087 71 I CA 1.357 62.526 61.300 -0.219 0.000 1.393 71 I CB -0.052 37.672 38.000 -0.460 0.000 1.093 71 I HN 0.182 nan 8.210 nan 0.000 0.421 72 L N -0.024 121.090 121.223 -0.181 0.000 2.418 72 L HA 0.083 4.424 4.340 0.002 0.000 0.218 72 L C 0.590 177.361 176.870 -0.166 0.000 1.125 72 L CA 0.257 54.989 54.840 -0.179 0.000 0.835 72 L CB -0.159 41.762 42.059 -0.230 0.000 0.953 72 L HN 0.212 nan 8.230 nan 0.000 0.454 73 R N 0.855 121.272 120.500 -0.138 0.000 3.333 73 R HA -0.175 4.166 4.340 0.002 0.000 0.256 73 R C -0.231 175.982 176.300 -0.146 0.000 1.010 73 R CA 0.544 56.585 56.100 -0.099 0.000 0.680 73 R CB -1.607 28.657 30.300 -0.060 0.000 1.102 73 R HN 0.365 nan 8.270 nan 0.000 0.440 74 K N 0.749 120.972 120.400 -0.295 0.000 2.098 74 K HA 0.208 4.530 4.320 0.002 0.000 0.257 74 K C 0.506 177.026 176.600 -0.133 0.000 0.999 74 K CA -0.717 55.341 56.287 -0.382 0.000 0.924 74 K CB 0.598 32.524 32.500 -0.957 0.000 1.028 74 K HN -0.052 nan 8.250 nan 0.000 0.466 75 Q N 1.725 121.514 119.800 -0.019 0.000 2.261 75 Q HA 0.247 4.588 4.340 0.002 0.000 0.252 75 Q C -2.316 173.808 176.000 0.207 0.000 0.915 75 Q CA -2.143 53.710 55.803 0.083 0.000 0.915 75 Q CB 0.793 29.546 28.738 0.025 0.000 1.204 75 Q HN 0.301 nan 8.270 nan 0.000 0.421 76 P HA 0.057 nan 4.420 nan 0.000 0.264 76 P C -2.145 174.974 177.300 -0.302 0.000 1.193 76 P CA -0.580 62.432 63.100 -0.147 0.000 0.763 76 P CB 0.015 31.616 31.700 -0.165 0.000 0.810 77 P HA 0.086 nan 4.420 nan 0.000 0.277 77 P C 0.706 177.728 177.300 -0.464 0.000 1.271 77 P CA -0.272 62.610 63.100 -0.362 0.000 0.795 77 P CB 0.968 32.468 31.700 -0.333 0.000 1.101 78 E N -0.612 119.396 120.200 -0.320 0.000 2.110 78 E HA -0.059 4.292 4.350 0.002 0.000 0.193 78 E C -0.009 176.403 176.600 -0.312 0.000 0.988 78 E CA 0.808 57.044 56.400 -0.273 0.000 0.804 78 E CB 0.047 29.637 29.700 -0.183 0.000 0.745 78 E HN 0.156 nan 8.360 nan 0.000 0.458 79 L N 1.132 122.157 121.223 -0.330 0.000 2.410 79 L HA 0.297 4.639 4.340 0.002 0.000 0.270 79 L C -1.285 175.435 176.870 -0.251 0.000 0.983 79 L CA -0.529 54.156 54.840 -0.257 0.000 0.822 79 L CB 1.389 43.367 42.059 -0.135 0.000 1.285 79 L HN 0.242 nan 8.230 nan 0.000 0.409 80 W N 3.693 124.955 121.300 -0.063 0.000 2.303 80 W HA 0.205 4.866 4.660 0.001 0.000 0.318 80 W C 0.577 177.066 176.519 -0.051 0.000 1.362 80 W CA -0.126 57.175 57.345 -0.074 0.000 1.234 80 W CB 0.651 30.066 29.460 -0.075 0.000 1.248 80 W HN 0.372 nan 8.180 nan 0.000 0.546 81 D N 3.389 123.925 120.400 0.227 0.000 2.549 81 D HA 0.018 4.659 4.640 0.002 0.000 0.251 81 D C 0.677 177.079 176.300 0.169 0.000 1.153 81 D CA -0.333 53.759 54.000 0.153 0.000 0.861 81 D CB 1.738 42.598 40.800 0.100 0.000 1.207 81 D HN 0.569 nan 8.370 nan 0.000 0.543 82 Q N 2.612 122.476 119.800 0.107 0.000 2.077 82 Q HA -0.280 4.061 4.340 0.002 0.000 0.206 82 Q C 1.463 177.525 176.000 0.103 0.000 0.989 82 Q CA 1.880 57.725 55.803 0.071 0.000 0.853 82 Q CB 0.257 29.016 28.738 0.034 0.000 0.907 82 Q HN 0.411 nan 8.270 nan 0.000 0.418 83 Q N -0.792 119.068 119.800 0.099 0.000 2.172 83 Q HA -0.176 4.165 4.340 0.002 0.000 0.200 83 Q C 1.630 177.741 176.000 0.186 0.000 0.964 83 Q CA 1.572 57.440 55.803 0.109 0.000 0.855 83 Q CB -0.477 28.291 28.738 0.049 0.000 0.918 83 Q HN 0.610 nan 8.270 nan 0.000 0.444 84 Y N -0.171 120.175 120.300 0.076 0.000 2.145 84 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 84 Y C 1.572 177.525 175.900 0.088 0.000 1.145 84 Y CA 1.573 59.717 58.100 0.074 0.000 1.148 84 Y CB -0.176 38.308 38.460 0.039 0.000 0.981 84 Y HN 0.128 nan 8.280 nan 0.000 0.507 85 I N -0.173 120.428 120.570 0.052 0.000 2.226 85 I HA -0.307 3.865 4.170 0.002 0.000 0.245 85 I C 2.405 178.511 176.117 -0.018 0.000 1.100 85 I CA 1.455 62.708 61.300 -0.080 0.000 1.374 85 I CB -1.745 36.202 38.000 -0.088 0.000 1.057 85 I HN 0.336 nan 8.210 nan 0.000 0.413 86 F N 2.345 122.251 119.950 -0.073 0.000 2.095 86 F HA -0.281 4.248 4.527 0.003 0.000 0.298 86 F C 2.299 178.056 175.800 -0.072 0.000 1.104 86 F CA 1.929 59.892 58.000 -0.062 0.000 1.232 86 F CB -0.215 38.755 39.000 -0.049 0.000 0.987 86 F HN 0.111 nan 8.300 nan 0.000 0.475 87 D N 0.264 120.747 120.400 0.139 0.000 2.123 87 D HA -0.173 4.468 4.640 0.002 0.000 0.196 87 D C 2.169 178.384 176.300 -0.142 0.000 0.992 87 D CA 1.467 55.486 54.000 0.030 0.000 0.833 87 D CB -0.409 40.415 40.800 0.041 0.000 0.954 87 D HN 0.418 nan 8.370 nan 0.000 0.455 88 E N 0.383 120.450 120.200 -0.221 0.000 2.107 88 E HA -0.061 4.290 4.350 0.002 0.000 0.191 88 E C 2.465 178.994 176.600 -0.117 0.000 0.982 88 E CA 0.162 56.451 56.400 -0.185 0.000 0.809 88 E CB -0.218 29.360 29.700 -0.204 0.000 0.756 88 E HN 0.153 nan 8.360 nan 0.000 0.459 89 V N 1.794 121.634 119.914 -0.124 0.000 2.295 89 V HA -0.252 3.869 4.120 0.002 0.000 0.246 89 V C 2.571 178.525 176.094 -0.234 0.000 1.049 89 V CA 1.951 64.157 62.300 -0.158 0.000 1.024 89 V CB -0.399 31.314 31.823 -0.183 0.000 0.648 89 V HN 0.215 nan 8.190 nan 0.000 0.447 90 K N 0.062 120.249 120.400 -0.354 0.000 2.026 90 K HA -0.230 4.091 4.320 0.002 0.000 0.208 90 K C 2.249 178.753 176.600 -0.160 0.000 1.048 90 K CA 1.715 57.817 56.287 -0.309 0.000 0.929 90 K CB -0.131 32.143 32.500 -0.377 0.000 0.713 90 K HN 0.362 nan 8.250 nan 0.000 0.439 91 K N -0.523 119.799 120.400 -0.130 0.000 2.026 91 K HA -0.104 4.217 4.320 0.002 0.000 0.208 91 K C 2.171 178.727 176.600 -0.073 0.000 1.048 91 K CA 1.501 57.740 56.287 -0.080 0.000 0.929 91 K CB -0.301 32.159 32.500 -0.067 0.000 0.713 91 K HN 0.362 nan 8.250 nan 0.000 0.439 92 G N 0.832 109.578 108.800 -0.090 0.000 2.402 92 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 92 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 92 G C 1.327 176.191 174.900 -0.061 0.000 1.162 92 G CA 0.384 45.435 45.100 -0.081 0.000 0.777 92 G HN 0.029 nan 8.290 nan 0.000 0.539 93 L N -0.061 121.123 121.223 -0.065 0.000 2.109 93 L HA 0.147 4.488 4.340 0.002 0.000 0.207 93 L C 2.610 179.485 176.870 0.008 0.000 1.086 93 L CA 0.861 55.694 54.840 -0.013 0.000 0.760 93 L CB -0.893 41.153 42.059 -0.022 0.000 0.910 93 L HN 0.219 nan 8.230 nan 0.000 0.437 94 L N -0.606 120.603 121.223 -0.024 0.000 2.027 94 L HA -0.149 4.192 4.340 0.002 0.000 0.206 94 L C 2.441 179.305 176.870 -0.009 0.000 1.074 94 L CA 1.671 56.501 54.840 -0.018 0.000 0.745 94 L CB -0.515 41.526 42.059 -0.030 0.000 0.898 94 L HN 0.284 nan 8.230 nan 0.000 0.433 95 E N -0.616 119.574 120.200 -0.016 0.000 2.077 95 E HA -0.215 4.136 4.350 0.002 0.000 0.193 95 E C 2.061 178.659 176.600 -0.002 0.000 0.989 95 E CA 1.194 57.587 56.400 -0.012 0.000 0.800 95 E CB -0.171 29.518 29.700 -0.019 0.000 0.746 95 E HN 0.652 nan 8.360 nan 0.000 0.452 96 A N 1.016 123.838 122.820 0.004 0.000 1.874 96 A HA -0.120 4.201 4.320 0.002 0.000 0.214 96 A C 1.433 179.038 177.584 0.036 0.000 1.189 96 A CA 1.431 53.479 52.037 0.019 0.000 0.615 96 A CB 0.188 19.203 19.000 0.025 0.000 0.830 96 A HN 0.080 nan 8.150 nan 0.000 0.443 97 D N -3.043 117.387 120.400 0.050 0.000 2.525 97 D HA 0.272 4.914 4.640 0.002 0.000 0.231 97 D C 1.064 177.375 176.300 0.017 0.000 1.216 97 D CA 0.831 54.861 54.000 0.049 0.000 0.813 97 D CB 0.659 41.528 40.800 0.114 0.000 1.108 97 D HN 0.558 nan 8.370 nan 0.000 0.524 98 G N 1.273 110.080 108.800 0.012 0.000 2.184 98 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 98 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 98 G C 0.506 175.402 174.900 -0.007 0.000 0.975 98 G CA 0.381 45.479 45.100 -0.002 0.000 0.642 98 G HN 0.287 nan 8.290 nan 0.000 0.536 99 V N 0.773 120.692 119.914 0.008 0.000 2.555 99 V HA 0.443 4.564 4.120 0.002 0.000 0.286 99 V C 0.858 176.943 176.094 -0.016 0.000 1.044 99 V CA -0.275 62.028 62.300 0.005 0.000 1.026 99 V CB 1.689 33.556 31.823 0.073 0.000 0.981 99 V HN 0.231 nan 8.190 nan 0.000 0.480 100 V N 5.735 125.628 119.914 -0.035 0.000 2.435 100 V HA 0.300 4.422 4.120 0.002 0.000 0.290 100 V C 0.028 176.079 176.094 -0.073 0.000 1.030 100 V CA -0.646 61.625 62.300 -0.048 0.000 0.881 100 V CB 1.989 33.790 31.823 -0.037 0.000 0.983 100 V HN 0.605 nan 8.190 nan 0.000 0.445 101 V N 5.337 125.194 119.914 -0.094 0.000 2.370 101 V HA 0.206 4.327 4.120 0.002 0.000 0.257 101 V C 1.233 177.299 176.094 -0.047 0.000 1.064 101 V CA 0.685 62.919 62.300 -0.110 0.000 0.975 101 V CB 0.487 32.186 31.823 -0.206 0.000 1.067 101 V HN 1.078 nan 8.190 nan 0.000 0.485 102 A N 4.444 127.235 122.820 -0.048 0.000 1.930 102 A HA 0.619 4.940 4.320 0.002 0.000 0.215 102 A C 1.108 178.693 177.584 0.002 0.000 1.176 102 A CA 1.123 53.145 52.037 -0.025 0.000 0.632 102 A CB 0.125 19.099 19.000 -0.043 0.000 0.819 102 A HN 1.173 nan 8.150 nan 0.000 0.445 103 A N -1.289 121.532 122.820 0.003 0.000 2.605 103 A HA 0.596 4.917 4.320 0.002 0.000 0.294 103 A C -0.810 176.792 177.584 0.031 0.000 1.062 103 A CA -0.593 51.457 52.037 0.023 0.000 0.682 103 A CB 0.743 19.744 19.000 0.002 0.000 1.278 103 A HN 0.128 nan 8.150 nan 0.000 0.410 104 K N 1.523 121.946 120.400 0.039 0.000 2.211 104 K HA 0.526 4.847 4.320 0.002 0.000 0.275 104 K C 0.242 176.819 176.600 -0.039 0.000 1.024 104 K CA -0.517 55.770 56.287 -0.000 0.000 0.887 104 K CB 0.765 33.229 32.500 -0.059 0.000 1.084 104 K HN 0.658 nan 8.250 nan 0.000 0.463 105 L N 2.158 123.328 121.223 -0.088 0.000 2.156 105 L HA 0.015 4.356 4.340 0.002 0.000 0.208 105 L C 1.281 178.192 176.870 0.070 0.000 1.095 105 L CA 1.245 56.079 54.840 -0.010 0.000 0.770 105 L CB -0.007 42.048 42.059 -0.007 0.000 0.914 105 L HN 1.108 nan 8.230 nan 0.000 0.439 106 G N -0.439 108.361 108.800 0.000 0.000 2.192 106 G HA2 -0.222 3.739 3.960 0.002 0.000 0.193 106 G HA3 -0.222 3.739 3.960 0.002 0.000 0.193 106 G C -0.005 174.988 174.900 0.155 0.000 0.999 106 G CA -0.104 45.038 45.100 0.071 0.000 0.659 106 G HN 0.266 nan 8.290 nan 0.000 0.503 107 F N -0.388 119.572 119.950 0.016 0.000 2.599 107 F HA 0.895 5.423 4.527 0.001 0.000 0.311 107 F C -0.335 175.506 175.800 0.069 0.000 1.076 107 F CA -1.944 56.076 58.000 0.033 0.000 0.937 107 F CB 1.130 40.145 39.000 0.026 0.000 1.282 107 F HN 0.021 nan 8.300 nan 0.000 0.460 108 R N 1.211 121.830 120.500 0.198 0.000 2.407 108 R HA 0.345 4.686 4.340 0.002 0.000 0.303 108 R C -1.530 174.970 176.300 0.332 0.000 0.981 108 R CA -0.804 55.393 56.100 0.162 0.000 0.905 108 R CB 1.278 31.653 30.300 0.124 0.000 1.099 108 R HN 0.707 nan 8.270 nan 0.000 0.459 109 D N 2.193 122.753 120.400 0.267 0.000 2.438 109 D HA 0.144 4.785 4.640 0.002 0.000 0.257 109 D C -1.029 175.169 176.300 -0.170 0.000 1.148 109 D CA -0.492 53.579 54.000 0.118 0.000 0.902 109 D CB 0.552 41.462 40.800 0.184 0.000 1.062 109 D HN 0.300 nan 8.370 nan 0.000 0.518 110 D N 1.604 121.968 120.400 -0.060 0.000 2.283 110 D HA 0.114 4.755 4.640 0.002 0.000 0.248 110 D C 0.066 176.214 176.300 -0.254 0.000 1.072 110 D CA -0.070 53.895 54.000 -0.058 0.000 0.929 110 D CB 0.526 41.428 40.800 0.169 0.000 1.182 110 D HN 0.304 nan 8.370 nan 0.000 0.433 111 Y N 0.387 120.488 120.300 -0.331 0.000 2.511 111 Y HA 0.356 4.907 4.550 0.002 0.000 0.332 111 Y C 0.637 176.521 175.900 -0.028 0.000 1.177 111 Y CA -0.210 57.765 58.100 -0.208 0.000 1.422 111 Y CB 0.674 39.042 38.460 -0.154 0.000 1.271 111 Y HN 0.286 nan 8.280 nan 0.000 0.550 112 A N 4.602 127.505 122.820 0.138 0.000 2.437 112 A HA 0.543 4.864 4.320 0.002 0.000 0.293 112 A C -1.296 176.313 177.584 0.042 0.000 1.038 112 A CA -0.841 51.261 52.037 0.108 0.000 0.708 112 A CB 0.768 19.826 19.000 0.097 0.000 1.251 112 A HN 0.710 nan 8.150 nan 0.000 0.409 113 L N 1.845 123.102 121.223 0.056 0.000 2.410 113 L HA 0.475 4.816 4.340 0.002 0.000 0.273 113 L C 0.670 177.547 176.870 0.011 0.000 1.152 113 L CA 0.074 54.927 54.840 0.021 0.000 0.855 113 L CB 1.049 43.185 42.059 0.130 0.000 1.129 113 L HN 0.857 nan 8.230 nan 0.000 0.463 114 A N 4.051 126.831 122.820 -0.065 0.000 2.414 114 A HA 0.825 5.146 4.320 0.002 0.000 0.306 114 A C -0.576 176.953 177.584 -0.091 0.000 1.054 114 A CA -0.516 51.495 52.037 -0.042 0.000 0.724 114 A CB 2.042 21.023 19.000 -0.033 0.000 1.267 114 A HN 0.510 nan 8.150 nan 0.000 0.418 115 V N -0.689 119.210 119.914 -0.025 0.000 3.155 115 V HA 0.692 4.814 4.120 0.002 0.000 0.313 115 V C -0.155 175.946 176.094 0.012 0.000 1.162 115 V CA -1.434 60.835 62.300 -0.051 0.000 1.048 115 V CB 1.385 33.237 31.823 0.048 0.000 1.092 115 V HN 0.910 nan 8.190 nan 0.000 0.447 116 R N 0.625 121.127 120.500 0.004 0.000 2.442 116 R HA 0.495 4.836 4.340 0.002 0.000 0.291 116 R C 1.354 177.734 176.300 0.133 0.000 1.069 116 R CA 0.350 56.484 56.100 0.056 0.000 1.022 116 R CB 1.206 31.523 30.300 0.028 0.000 0.976 116 R HN 0.990 nan 8.270 nan 0.000 0.443 117 A N 3.247 126.124 122.820 0.095 0.000 1.933 117 A HA -0.224 4.097 4.320 0.002 0.000 0.218 117 A C 1.517 179.147 177.584 0.076 0.000 1.175 117 A CA 1.857 53.944 52.037 0.084 0.000 0.628 117 A CB -0.316 18.719 19.000 0.058 0.000 0.814 117 A HN 0.891 nan 8.150 nan 0.000 0.444 118 D N -1.648 118.800 120.400 0.080 0.000 2.117 118 D HA -0.223 4.418 4.640 0.002 0.000 0.198 118 D C 1.749 178.085 176.300 0.060 0.000 0.982 118 D CA 1.208 55.241 54.000 0.054 0.000 0.828 118 D CB -0.947 39.881 40.800 0.047 0.000 0.967 118 D HN 0.649 nan 8.370 nan 0.000 0.464 119 W N 1.914 123.172 121.300 -0.070 0.000 2.335 119 W HA -0.061 4.600 4.660 0.002 0.000 0.311 119 W C 2.573 179.015 176.519 -0.129 0.000 1.213 119 W CA 2.685 59.965 57.345 -0.109 0.000 1.274 119 W CB -0.341 29.043 29.460 -0.128 0.000 1.148 119 W HN 0.066 nan 8.180 nan 0.000 0.498 120 A N 0.120 122.967 122.820 0.045 0.000 1.908 120 A HA -0.276 4.046 4.320 0.002 0.000 0.218 120 A C 1.838 179.292 177.584 -0.216 0.000 1.181 120 A CA 2.220 54.177 52.037 -0.133 0.000 0.627 120 A CB -1.138 17.912 19.000 0.083 0.000 0.818 120 A HN 0.474 nan 8.150 nan 0.000 0.445 121 E N 0.015 120.144 120.200 -0.118 0.000 2.106 121 E HA -0.208 4.143 4.350 0.002 0.000 0.192 121 E C 1.889 178.394 176.600 -0.157 0.000 0.984 121 E CA 1.630 57.968 56.400 -0.102 0.000 0.806 121 E CB -0.259 29.412 29.700 -0.049 0.000 0.750 121 E HN 0.692 nan 8.360 nan 0.000 0.458 122 E N -0.317 119.756 120.200 -0.213 0.000 2.150 122 E HA -0.115 4.236 4.350 0.002 0.000 0.193 122 E C 1.029 177.449 176.600 -0.300 0.000 0.985 122 E CA 1.215 57.480 56.400 -0.224 0.000 0.814 122 E CB 0.061 29.629 29.700 -0.220 0.000 0.752 122 E HN 0.251 nan 8.360 nan 0.000 0.466 123 N N -0.629 117.771 118.700 -0.499 0.000 2.230 123 N HA 0.062 4.803 4.740 0.002 0.000 0.202 123 N C 0.322 175.675 175.510 -0.262 0.000 1.119 123 N CA 0.724 53.471 53.050 -0.505 0.000 0.851 123 N CB 1.337 39.113 38.487 -1.186 0.000 0.990 123 N HN 0.246 nan 8.380 nan 0.000 0.497 124 G N 1.144 109.826 108.800 -0.196 0.000 2.249 124 G HA2 -0.258 3.703 3.960 0.002 0.000 0.273 124 G HA3 -0.258 3.703 3.960 0.002 0.000 0.273 124 G C -0.039 174.824 174.900 -0.061 0.000 1.036 124 G CA 0.111 45.157 45.100 -0.090 0.000 0.824 124 G HN 0.169 nan 8.290 nan 0.000 0.504 125 V N -0.261 119.579 119.914 -0.124 0.000 2.406 125 V HA 0.437 4.558 4.120 0.002 0.000 0.272 125 V C 0.947 177.060 176.094 0.032 0.000 1.043 125 V CA 0.454 62.739 62.300 -0.025 0.000 0.915 125 V CB 1.369 33.159 31.823 -0.055 0.000 0.988 125 V HN 0.540 nan 8.190 nan 0.000 0.466 126 E N 3.071 123.311 120.200 0.068 0.000 2.535 126 E HA 0.165 4.517 4.350 0.002 0.000 0.216 126 E C 0.227 176.887 176.600 0.099 0.000 0.845 126 E CA -0.100 56.344 56.400 0.073 0.000 1.306 126 E CB 0.975 30.710 29.700 0.058 0.000 1.291 126 E HN 0.760 nan 8.360 nan 0.000 0.635 127 K N 0.116 120.587 120.400 0.119 0.000 2.444 127 K HA 0.439 4.760 4.320 0.002 0.000 0.252 127 K C 0.536 177.224 176.600 0.146 0.000 0.993 127 K CA -0.648 55.722 56.287 0.139 0.000 0.847 127 K CB 1.566 34.158 32.500 0.153 0.000 1.340 127 K HN -0.189 nan 8.250 nan 0.000 0.446 128 I N 1.289 121.925 120.570 0.110 0.000 2.286 128 I HA -0.293 3.878 4.170 0.002 0.000 0.248 128 I C 2.302 178.460 176.117 0.069 0.000 1.115 128 I CA 1.950 63.243 61.300 -0.011 0.000 1.392 128 I CB -0.315 37.445 38.000 -0.400 0.000 1.065 128 I HN 0.844 nan 8.210 nan 0.000 0.418 129 S N -0.008 115.819 115.700 0.212 0.000 2.442 129 S HA -0.170 4.301 4.470 0.002 0.000 0.236 129 S C 1.428 176.178 174.600 0.249 0.000 1.007 129 S CA 1.083 59.511 58.200 0.382 0.000 0.965 129 S CB -0.418 63.041 63.200 0.432 0.000 0.773 129 S HN 0.389 nan 8.310 nan 0.000 0.504 130 D N 1.862 122.379 120.400 0.195 0.000 2.264 130 D HA 0.061 4.702 4.640 0.002 0.000 0.208 130 D C 1.718 178.149 176.300 0.218 0.000 0.966 130 D CA 0.588 54.693 54.000 0.176 0.000 0.864 130 D CB -0.298 40.602 40.800 0.166 0.000 0.933 130 D HN 0.434 nan 8.370 nan 0.000 0.499 131 L N 0.575 121.904 121.223 0.176 0.000 2.376 131 L HA -0.040 4.301 4.340 0.002 0.000 0.219 131 L C 2.474 179.162 176.870 -0.303 0.000 1.133 131 L CA 0.368 55.278 54.840 0.116 0.000 0.816 131 L CB -0.370 41.719 42.059 0.051 0.000 0.933 131 L HN -0.041 nan 8.230 nan 0.000 0.449 132 A N 0.539 123.116 122.820 -0.405 0.000 1.892 132 A HA -0.311 4.010 4.320 0.002 0.000 0.218 132 A C 2.275 179.660 177.584 -0.331 0.000 1.188 132 A CA 2.185 53.946 52.037 -0.459 0.000 0.631 132 A CB -0.575 18.447 19.000 0.037 0.000 0.822 132 A HN 0.508 nan 8.150 nan 0.000 0.447 133 E N -1.495 118.501 120.200 -0.339 0.000 2.171 133 E HA -0.207 4.144 4.350 0.002 0.000 0.197 133 E C 1.169 177.391 176.600 -0.630 0.000 0.997 133 E CA 1.609 57.666 56.400 -0.571 0.000 0.810 133 E CB -0.159 28.974 29.700 -0.944 0.000 0.738 133 E HN 0.697 nan 8.360 nan 0.000 0.467 134 F N -0.950 118.981 119.950 -0.033 0.000 2.720 134 F HA 0.385 4.913 4.527 0.002 0.000 0.301 134 F C 1.941 177.737 175.800 -0.006 0.000 1.103 134 F CA 0.244 58.279 58.000 0.057 0.000 1.291 134 F CB -0.070 39.091 39.000 0.269 0.000 1.086 134 F HN 0.028 nan 8.300 nan 0.000 0.592 135 A N 0.990 123.778 122.820 -0.053 0.000 1.908 135 A HA -0.247 4.074 4.320 0.002 0.000 0.218 135 A C 1.790 179.387 177.584 0.022 0.000 1.181 135 A CA 2.189 54.138 52.037 -0.148 0.000 0.627 135 A CB -0.932 17.612 19.000 -0.759 0.000 0.818 135 A HN 0.415 nan 8.150 nan 0.000 0.445 136 D N -0.731 119.666 120.400 -0.006 0.000 2.352 136 D HA -0.055 4.586 4.640 0.002 0.000 0.232 136 D C 1.198 177.549 176.300 0.086 0.000 1.055 136 D CA 0.693 54.720 54.000 0.044 0.000 0.891 136 D CB -0.365 40.447 40.800 0.019 0.000 0.897 136 D HN 0.636 nan 8.370 nan 0.000 0.529 137 Q N -0.448 119.424 119.800 0.119 0.000 2.189 137 Q HA 0.322 4.663 4.340 0.002 0.000 0.223 137 Q C 0.104 176.169 176.000 0.108 0.000 0.828 137 Q CA -0.154 55.719 55.803 0.117 0.000 0.967 137 Q CB 1.306 30.129 28.738 0.141 0.000 1.139 137 Q HN 0.269 nan 8.270 nan 0.000 0.497 138 L N 1.037 122.353 121.223 0.154 0.000 2.322 138 L HA 0.433 4.774 4.340 0.002 0.000 0.279 138 L C -0.356 176.587 176.870 0.121 0.000 1.036 138 L CA -1.002 53.895 54.840 0.094 0.000 0.807 138 L CB 1.729 43.866 42.059 0.130 0.000 1.226 138 L HN -0.164 nan 8.230 nan 0.000 0.433 139 V N 2.987 122.891 119.914 -0.016 0.000 2.432 139 V HA 0.202 4.323 4.120 0.002 0.000 0.275 139 V C -0.336 175.691 176.094 -0.111 0.000 1.043 139 V CA -0.251 62.039 62.300 -0.016 0.000 0.925 139 V CB 1.232 33.021 31.823 -0.057 0.000 0.985 139 V HN 0.387 nan 8.190 nan 0.000 0.466 140 F N 3.737 123.550 119.950 -0.227 0.000 2.410 140 F HA 0.680 5.208 4.527 0.002 0.000 0.349 140 F C 0.795 176.462 175.800 -0.222 0.000 1.117 140 F CA -0.350 57.424 58.000 -0.377 0.000 1.104 140 F CB 1.256 39.979 39.000 -0.461 0.000 1.122 140 F HN 0.517 nan 8.300 nan 0.000 0.483 141 G N 4.353 112.771 108.800 -0.637 0.000 2.655 141 G HA2 0.349 4.310 3.960 0.002 0.000 0.334 141 G HA3 0.349 4.310 3.960 0.002 0.000 0.334 141 G C -0.759 173.888 174.900 -0.423 0.000 1.099 141 G CA -0.436 44.424 45.100 -0.399 0.000 1.075 141 G HN 0.693 nan 8.290 nan 0.000 0.463 142 S N 1.630 117.314 115.700 -0.026 0.000 2.610 142 S HA 0.376 4.847 4.470 0.002 0.000 0.273 142 S C 0.581 175.197 174.600 0.027 0.000 1.274 142 S CA -0.698 57.584 58.200 0.136 0.000 1.023 142 S CB 0.857 64.276 63.200 0.365 0.000 0.962 142 S HN 0.738 nan 8.310 nan 0.000 0.523 143 D N 2.769 123.210 120.400 0.068 0.000 2.380 143 D HA 0.244 4.885 4.640 0.002 0.000 0.254 143 D C -2.005 174.381 176.300 0.144 0.000 1.288 143 D CA -1.474 52.583 54.000 0.093 0.000 1.008 143 D CB -0.888 40.015 40.800 0.173 0.000 1.099 143 D HN 0.237 nan 8.370 nan 0.000 0.537 144 P HA -0.018 nan 4.420 nan 0.000 0.228 144 P C 0.522 177.905 177.300 0.138 0.000 1.151 144 P CA 1.222 64.400 63.100 0.130 0.000 0.770 144 P CB 0.209 31.987 31.700 0.130 0.000 0.786 145 E N -3.083 117.225 120.200 0.181 0.000 2.414 145 E HA 0.092 4.443 4.350 0.002 0.000 0.208 145 E C 1.290 177.975 176.600 0.141 0.000 0.820 145 E CA -0.124 56.374 56.400 0.164 0.000 1.143 145 E CB -0.393 29.430 29.700 0.205 0.000 1.150 145 E HN 0.087 nan 8.360 nan 0.000 0.540 146 F N 1.963 121.920 119.950 0.010 0.000 2.216 146 F HA -0.092 4.436 4.527 0.002 0.000 0.300 146 F C 2.058 177.800 175.800 -0.097 0.000 1.085 146 F CA 1.393 59.305 58.000 -0.147 0.000 1.326 146 F CB 0.078 38.916 39.000 -0.270 0.000 1.027 146 F HN -0.019 nan 8.300 nan 0.000 0.497 147 A N -0.815 122.057 122.820 0.088 0.000 2.014 147 A HA -0.115 4.206 4.320 0.002 0.000 0.218 147 A C 2.200 179.726 177.584 -0.097 0.000 1.163 147 A CA 1.755 53.782 52.037 -0.017 0.000 0.652 147 A CB -0.930 18.110 19.000 0.067 0.000 0.808 147 A HN 0.448 nan 8.150 nan 0.000 0.449 148 S N -1.497 114.164 115.700 -0.065 0.000 2.505 148 S HA 0.255 4.726 4.470 0.002 0.000 0.216 148 S C 0.861 175.414 174.600 -0.078 0.000 1.018 148 S CA -0.524 57.643 58.200 -0.056 0.000 0.911 148 S CB -0.046 63.150 63.200 -0.008 0.000 0.818 148 S HN 0.452 nan 8.310 nan 0.000 0.497 149 R N 2.573 123.007 120.500 -0.110 0.000 2.679 149 R HA 0.190 4.531 4.340 0.002 0.000 0.268 149 R C -1.518 174.706 176.300 -0.126 0.000 1.044 149 R CA -1.153 54.892 56.100 -0.092 0.000 1.105 149 R CB 0.181 30.429 30.300 -0.086 0.000 0.989 149 R HN 0.207 nan 8.270 nan 0.000 0.447 150 P HA -0.146 nan 4.420 nan 0.000 0.223 150 P C 0.000 177.276 177.300 -0.040 0.000 1.151 150 P CA 1.267 64.343 63.100 -0.040 0.000 0.787 150 P CB 0.172 31.876 31.700 0.007 0.000 0.788 151 D N -1.030 119.348 120.400 -0.036 0.000 2.342 151 D HA 0.114 4.755 4.640 0.002 0.000 0.221 151 D C 1.230 177.388 176.300 -0.237 0.000 1.101 151 D CA -0.205 53.789 54.000 -0.010 0.000 0.837 151 D CB -0.378 40.499 40.800 0.129 0.000 0.938 151 D HN 0.056 nan 8.370 nan 0.000 0.508 152 G N 0.460 108.919 108.800 -0.569 0.000 3.365 152 G HA2 0.242 4.203 3.960 0.002 0.000 0.185 152 G HA3 0.242 4.203 3.960 0.002 0.000 0.185 152 G C 1.079 175.404 174.900 -0.959 0.000 1.565 152 G CA -0.492 43.705 45.100 -1.505 0.000 0.984 152 G HN 0.142 nan 8.290 nan 0.000 0.604 153 L N 1.281 122.001 121.223 -0.838 0.000 2.083 153 L HA -0.044 4.297 4.340 0.002 0.000 0.209 153 L C -0.117 176.619 176.870 -0.223 0.000 1.083 153 L CA 1.168 55.792 54.840 -0.361 0.000 0.752 153 L CB -0.994 40.894 42.059 -0.285 0.000 0.899 153 L HN 0.275 nan 8.230 nan 0.000 0.433 154 P HA -0.218 nan 4.420 nan 0.000 0.215 154 P C 1.448 178.685 177.300 -0.105 0.000 1.153 154 P CA 1.185 64.205 63.100 -0.133 0.000 0.853 154 P CB 0.094 31.726 31.700 -0.113 0.000 0.788 155 Q N -0.561 119.175 119.800 -0.107 0.000 2.123 155 Q HA -0.107 4.234 4.340 0.002 0.000 0.199 155 Q C 1.974 177.974 176.000 0.000 0.000 0.966 155 Q CA 1.344 57.128 55.803 -0.032 0.000 0.845 155 Q CB -0.905 27.843 28.738 0.017 0.000 0.907 155 Q HN 0.045 nan 8.270 nan 0.000 0.439 156 I N 1.039 121.609 120.570 0.001 0.000 2.163 156 I HA -0.287 3.884 4.170 0.002 0.000 0.243 156 I C 2.263 178.292 176.117 -0.146 0.000 1.085 156 I CA 1.744 63.068 61.300 0.040 0.000 1.347 156 I CB -1.286 36.740 38.000 0.042 0.000 1.044 156 I HN 0.400 nan 8.210 nan 0.000 0.408 157 K N 1.384 121.681 120.400 -0.171 0.000 2.032 157 K HA -0.255 4.066 4.320 0.002 0.000 0.209 157 K C 2.269 178.779 176.600 -0.149 0.000 1.048 157 K CA 1.927 58.099 56.287 -0.192 0.000 0.927 157 K CB -0.062 32.364 32.500 -0.124 0.000 0.712 157 K HN 0.143 nan 8.250 nan 0.000 0.441 158 K N 0.093 120.431 120.400 -0.103 0.000 2.025 158 K HA -0.085 4.236 4.320 0.002 0.000 0.207 158 K C 1.939 178.475 176.600 -0.108 0.000 1.049 158 K CA 1.362 57.598 56.287 -0.085 0.000 0.933 158 K CB 0.104 32.568 32.500 -0.060 0.000 0.714 158 K HN 0.028 nan 8.250 nan 0.000 0.438 159 V N 0.062 119.902 119.914 -0.124 0.000 2.379 159 V HA -0.184 3.937 4.120 0.002 0.000 0.245 159 V C 1.641 177.527 176.094 -0.346 0.000 1.044 159 V CA 1.524 63.685 62.300 -0.232 0.000 1.036 159 V CB -0.417 31.247 31.823 -0.265 0.000 0.664 159 V HN 0.304 nan 8.190 nan 0.000 0.453 160 Y N 0.028 120.184 120.300 -0.239 0.000 2.497 160 Y HA 0.435 4.986 4.550 0.001 0.000 0.265 160 Y C 1.921 177.644 175.900 -0.294 0.000 1.111 160 Y CA 0.546 58.461 58.100 -0.309 0.000 1.288 160 Y CB 0.261 38.352 38.460 -0.615 0.000 1.082 160 Y HN 0.320 nan 8.280 nan 0.000 0.536 161 G N 0.666 109.354 108.800 -0.186 0.000 2.149 161 G HA2 -0.269 3.692 3.960 0.002 0.000 0.235 161 G HA3 -0.269 3.692 3.960 0.002 0.000 0.235 161 G C -0.300 174.602 174.900 0.004 0.000 1.018 161 G CA 0.288 45.344 45.100 -0.072 0.000 0.728 161 G HN 0.368 nan 8.290 nan 0.000 0.508 162 F N -1.790 118.135 119.950 -0.042 0.000 2.645 162 F HA 0.899 5.427 4.527 0.001 0.000 0.310 162 F C -0.490 175.160 175.800 -0.250 0.000 1.102 162 F CA -2.199 55.716 58.000 -0.141 0.000 0.952 162 F CB 1.091 39.987 39.000 -0.175 0.000 1.326 162 F HN 0.070 nan 8.300 nan 0.000 0.456 163 E N 1.001 121.216 120.200 0.026 0.000 2.312 163 E HA 0.510 4.861 4.350 0.002 0.000 0.267 163 E C -1.613 174.876 176.600 -0.185 0.000 0.894 163 E CA -0.898 55.438 56.400 -0.106 0.000 0.773 163 E CB 2.542 32.229 29.700 -0.020 0.000 1.241 163 E HN 0.435 nan 8.360 nan 0.000 0.432 164 F N 1.334 121.365 119.950 0.135 0.000 2.378 164 F HA 0.193 4.721 4.527 0.002 0.000 0.319 164 F C 1.888 177.737 175.800 0.081 0.000 1.155 164 F CA -0.242 57.830 58.000 0.120 0.000 1.157 164 F CB 0.549 39.642 39.000 0.156 0.000 1.252 164 F HN 0.445 nan 8.300 nan 0.000 0.550 165 K N 0.124 120.683 120.400 0.265 0.000 2.063 165 K HA -0.147 4.174 4.320 0.002 0.000 0.208 165 K C 0.097 176.778 176.600 0.135 0.000 1.048 165 K CA 1.672 58.050 56.287 0.152 0.000 0.928 165 K CB 0.117 32.690 32.500 0.122 0.000 0.713 165 K HN 0.742 nan 8.250 nan 0.000 0.442 166 E N -0.632 119.667 120.200 0.164 0.000 2.352 166 E HA 0.228 4.579 4.350 0.002 0.000 0.280 166 E C -1.872 174.820 176.600 0.154 0.000 0.930 166 E CA -0.819 55.653 56.400 0.121 0.000 0.765 166 E CB 2.141 31.886 29.700 0.074 0.000 1.219 166 E HN -0.103 nan 8.360 nan 0.000 0.434 167 V N 3.785 123.778 119.914 0.132 0.000 2.409 167 V HA 0.426 4.547 4.120 0.002 0.000 0.291 167 V C -0.431 175.726 176.094 0.105 0.000 1.020 167 V CA -0.749 61.647 62.300 0.159 0.000 0.848 167 V CB 1.417 33.327 31.823 0.144 0.000 0.990 167 V HN 0.575 nan 8.190 nan 0.000 0.430 168 K N 3.997 124.449 120.400 0.086 0.000 2.164 168 K HA 0.661 4.982 4.320 0.002 0.000 0.258 168 K C -0.588 176.043 176.600 0.051 0.000 0.951 168 K CA -0.696 55.616 56.287 0.042 0.000 0.844 168 K CB 2.210 34.707 32.500 -0.005 0.000 1.099 168 K HN 0.641 nan 8.250 nan 0.000 0.435 172 P HA -0.168 nan 4.420 nan 0.000 0.216 172 P C 1.304 178.540 177.300 -0.107 0.000 1.157 172 P CA 1.762 64.799 63.100 -0.106 0.000 0.880 172 P CB 0.195 31.868 31.700 -0.044 0.000 0.791 173 T N -1.501 113.094 114.554 0.068 0.000 3.035 173 T HA 0.013 4.365 4.350 0.002 0.000 0.268 173 T C 0.847 175.630 174.700 0.140 0.000 1.109 173 T CA 0.269 62.468 62.100 0.165 0.000 1.119 173 T CB -0.688 68.308 68.868 0.212 0.000 0.900 173 T HN -0.142 nan 8.240 nan 0.000 0.503 177 E N 1.217 121.515 120.200 0.165 0.000 2.216 177 E HA -0.014 4.338 4.350 0.002 0.000 0.192 177 E C 2.084 178.607 176.600 -0.128 0.000 0.988 177 E CA 0.896 57.241 56.400 -0.092 0.000 0.834 177 E CB 0.030 29.690 29.700 -0.067 0.000 0.772 177 E HN 0.437 nan 8.360 nan 0.000 0.479 178 A N 1.578 124.333 122.820 -0.109 0.000 1.898 178 A HA -0.146 4.175 4.320 0.002 0.000 0.216 178 A C 2.153 179.640 177.584 -0.161 0.000 1.181 178 A CA 0.869 52.823 52.037 -0.137 0.000 0.620 178 A CB -0.432 18.478 19.000 -0.151 0.000 0.819 178 A HN 0.266 nan 8.150 nan 0.000 0.442 179 I N -0.897 119.568 120.570 -0.174 0.000 2.406 179 I HA -0.163 4.008 4.170 0.002 0.000 0.249 179 I C 2.376 178.407 176.117 -0.144 0.000 1.122 179 I CA 1.738 62.928 61.300 -0.183 0.000 1.431 179 I CB -0.177 37.697 38.000 -0.211 0.000 1.087 179 I HN 0.400 nan 8.210 nan 0.000 0.424 180 K N 1.050 121.371 120.400 -0.131 0.000 2.063 180 K HA -0.210 4.112 4.320 0.002 0.000 0.208 180 K C 1.203 177.703 176.600 -0.167 0.000 1.048 180 K CA 2.191 58.379 56.287 -0.165 0.000 0.928 180 K CB -0.272 32.010 32.500 -0.364 0.000 0.713 180 K HN 0.468 nan 8.250 nan 0.000 0.442 181 N N 0.439 119.037 118.700 -0.170 0.000 2.314 181 N HA 0.044 4.785 4.740 0.002 0.000 0.200 181 N C -0.696 174.744 175.510 -0.116 0.000 1.135 181 N CA 0.012 52.979 53.050 -0.139 0.000 0.835 181 N CB 0.373 38.779 38.487 -0.136 0.000 0.989 181 N HN 0.145 nan 8.380 nan 0.000 0.478 182 K N -0.693 119.630 120.400 -0.127 0.000 3.341 182 K HA -0.296 4.025 4.320 0.002 0.000 0.305 182 K C 0.427 176.953 176.600 -0.122 0.000 1.270 182 K CA 0.584 56.794 56.287 -0.128 0.000 0.897 182 K CB -1.505 30.933 32.500 -0.103 0.000 1.264 182 K HN 0.415 nan 8.250 nan 0.000 0.468 183 Q N 0.410 120.138 119.800 -0.121 0.000 2.224 183 Q HA -0.047 4.294 4.340 0.002 0.000 0.203 183 Q C 1.146 177.069 176.000 -0.127 0.000 0.970 183 Q CA 1.441 57.179 55.803 -0.108 0.000 0.865 183 Q CB 0.314 28.993 28.738 -0.098 0.000 0.922 183 Q HN 0.491 nan 8.270 nan 0.000 0.445 184 V N -4.411 115.401 119.914 -0.171 0.000 3.167 184 V HA 0.352 4.473 4.120 0.002 0.000 0.310 184 V C -0.687 175.247 176.094 -0.267 0.000 1.207 184 V CA -0.902 61.270 62.300 -0.214 0.000 1.059 184 V CB 2.163 33.831 31.823 -0.259 0.000 1.079 184 V HN -0.121 nan 8.190 nan 0.000 0.446 185 D N -0.016 120.188 120.400 -0.327 0.000 2.473 185 D HA 0.287 4.928 4.640 0.002 0.000 0.230 185 D C 0.054 176.081 176.300 -0.455 0.000 1.097 185 D CA 0.785 54.538 54.000 -0.411 0.000 0.861 185 D CB 1.832 42.348 40.800 -0.473 0.000 1.114 185 D HN 0.443 nan 8.370 nan 0.000 0.500 186 V N 2.406 122.009 119.914 -0.517 0.000 2.760 186 V HA 0.485 4.606 4.120 0.002 0.000 0.309 186 V C -0.287 175.232 176.094 -0.959 0.000 1.077 186 V CA -1.046 60.891 62.300 -0.605 0.000 0.910 186 V CB 2.577 34.054 31.823 -0.576 0.000 1.008 186 V HN 0.034 nan 8.190 nan 0.000 0.424 187 I N 1.198 121.289 120.570 -0.798 0.000 2.828 187 I HA 0.740 4.911 4.170 0.002 0.000 0.302 187 I C -2.781 172.937 176.117 -0.664 0.000 1.101 187 I CA -2.658 58.098 61.300 -0.906 0.000 1.031 187 I CB 3.080 40.695 38.000 -0.642 0.000 1.231 187 I HN 0.402 nan 8.210 nan 0.000 0.427 188 P HA 0.260 nan 4.420 nan 0.000 0.241 188 P C -0.092 177.128 177.300 -0.133 0.000 1.780 188 P CA 0.032 62.850 63.100 -0.471 0.000 1.111 188 P CB 0.452 31.509 31.700 -1.072 0.000 1.852 189 A N 4.256 127.016 122.820 -0.100 0.000 2.466 189 A HA 0.265 4.586 4.320 0.002 0.000 0.238 189 A C -0.293 177.450 177.584 0.265 0.000 1.074 189 A CA 0.067 52.123 52.037 0.031 0.000 0.774 189 A CB -0.212 18.840 19.000 0.087 0.000 1.015 189 A HN 0.351 nan 8.150 nan 0.000 0.498 190 Y N 0.989 121.287 120.300 -0.003 0.000 2.327 190 Y HA 0.257 4.808 4.550 0.001 0.000 0.336 190 Y C 1.992 177.855 175.900 -0.062 0.000 1.035 190 Y CA -0.489 57.528 58.100 -0.139 0.000 1.165 190 Y CB 0.614 38.939 38.460 -0.226 0.000 1.181 190 Y HN 0.839 nan 8.280 nan 0.000 0.494 191 T N -3.091 111.506 114.554 0.072 0.000 3.051 191 T HA -0.125 4.226 4.350 0.002 0.000 0.269 191 T C 1.186 175.914 174.700 0.046 0.000 1.127 191 T CA 1.308 63.445 62.100 0.060 0.000 1.107 191 T CB -0.497 68.407 68.868 0.060 0.000 0.898 191 T HN 0.643 nan 8.240 nan 0.000 0.517 192 T N -1.347 113.240 114.554 0.055 0.000 3.169 192 T HA 0.154 4.505 4.350 0.002 0.000 0.250 192 T C 0.187 174.870 174.700 -0.028 0.000 1.111 192 T CA -0.416 61.690 62.100 0.010 0.000 1.010 192 T CB -0.086 68.782 68.868 0.001 0.000 0.984 192 T HN 0.244 nan 8.240 nan 0.000 0.537 193 D N 2.144 122.516 120.400 -0.046 0.000 2.392 193 D HA 0.225 4.866 4.640 0.002 0.000 0.228 193 D C 1.072 177.238 176.300 -0.225 0.000 1.074 193 D CA -0.161 53.729 54.000 -0.184 0.000 0.838 193 D CB 1.756 42.332 40.800 -0.374 0.000 1.067 193 D HN 0.308 nan 8.370 nan 0.000 0.511 194 S N 3.325 118.914 115.700 -0.184 0.000 2.603 194 S HA -0.049 4.423 4.470 0.002 0.000 0.229 194 S C 1.523 175.967 174.600 -0.261 0.000 0.972 194 S CA 0.142 58.242 58.200 -0.167 0.000 0.935 194 S CB 0.022 63.149 63.200 -0.122 0.000 0.769 194 S HN 0.436 nan 8.310 nan 0.000 0.536 195 R N 0.627 120.859 120.500 -0.446 0.000 2.193 195 R HA 0.017 4.359 4.340 0.002 0.000 0.229 195 R C 1.885 177.933 176.300 -0.420 0.000 1.110 195 R CA 1.042 56.736 56.100 -0.678 0.000 0.988 195 R CB -0.692 29.026 30.300 -0.971 0.000 0.871 195 R HN 0.359 nan 8.270 nan 0.000 0.458 196 V N 1.325 121.107 119.914 -0.222 0.000 2.287 196 V HA -0.310 3.811 4.120 0.002 0.000 0.248 196 V C 1.931 178.012 176.094 -0.022 0.000 1.053 196 V CA 2.359 64.645 62.300 -0.022 0.000 1.027 196 V CB -0.487 31.344 31.823 0.014 0.000 0.646 196 V HN 0.377 nan 8.190 nan 0.000 0.447 197 D N -0.458 119.902 120.400 -0.066 0.000 2.117 197 D HA -0.140 4.501 4.640 0.002 0.000 0.198 197 D C 2.058 178.337 176.300 -0.035 0.000 0.982 197 D CA 1.219 55.194 54.000 -0.041 0.000 0.828 197 D CB -0.148 40.617 40.800 -0.057 0.000 0.967 197 D HN 0.379 nan 8.370 nan 0.000 0.464 198 L N -0.615 120.537 121.223 -0.119 0.000 2.083 198 L HA -0.094 4.247 4.340 0.002 0.000 0.209 198 L C 1.332 178.268 176.870 0.111 0.000 1.083 198 L CA 0.566 55.351 54.840 -0.092 0.000 0.752 198 L CB -0.299 41.608 42.059 -0.253 0.000 0.899 198 L HN 0.137 nan 8.230 nan 0.000 0.433 199 F N -0.239 119.716 119.950 0.008 0.000 2.692 199 F HA 0.144 4.673 4.527 0.002 0.000 0.303 199 F C 0.893 176.700 175.800 0.011 0.000 1.114 199 F CA -0.755 57.252 58.000 0.012 0.000 1.361 199 F CB -1.633 37.382 39.000 0.026 0.000 1.063 199 F HN 0.115 nan 8.300 nan 0.000 0.550 200 N N 0.763 119.567 118.700 0.174 0.000 2.756 200 N HA -0.189 4.552 4.740 0.002 0.000 0.248 200 N C -0.783 174.783 175.510 0.093 0.000 1.062 200 N CA 0.130 53.242 53.050 0.104 0.000 0.696 200 N CB -0.980 37.558 38.487 0.085 0.000 0.946 200 N HN 0.167 nan 8.380 nan 0.000 0.548 201 L N -0.389 120.891 121.223 0.095 0.000 2.358 201 L HA 0.467 4.808 4.340 0.002 0.000 0.268 201 L C 0.595 177.503 176.870 0.063 0.000 1.032 201 L CA -0.714 54.173 54.840 0.079 0.000 0.805 201 L CB 1.512 43.625 42.059 0.090 0.000 1.253 201 L HN 0.072 nan 8.230 nan 0.000 0.452 202 K N 1.835 122.273 120.400 0.062 0.000 2.450 202 K HA 0.478 4.799 4.320 0.002 0.000 0.257 202 K C -0.974 175.663 176.600 0.062 0.000 0.953 202 K CA -0.511 55.814 56.287 0.063 0.000 0.844 202 K CB 1.309 33.854 32.500 0.074 0.000 1.103 202 K HN 0.474 nan 8.250 nan 0.000 0.429 203 I N 5.469 126.074 120.570 0.059 0.000 2.588 203 I HA 0.065 4.236 4.170 0.002 0.000 0.283 203 I C -0.018 176.145 176.117 0.077 0.000 1.119 203 I CA -0.280 61.058 61.300 0.064 0.000 1.419 203 I CB 0.602 38.640 38.000 0.062 0.000 1.394 203 I HN 0.469 nan 8.210 nan 0.000 0.562 204 L N 6.131 127.408 121.223 0.090 0.000 2.325 204 L HA 0.348 4.689 4.340 0.002 0.000 0.279 204 L C 0.475 177.413 176.870 0.114 0.000 1.054 204 L CA -0.623 54.280 54.840 0.105 0.000 0.804 204 L CB 1.096 43.228 42.059 0.122 0.000 1.200 204 L HN 0.587 nan 8.230 nan 0.000 0.436 205 E N 1.690 121.960 120.200 0.117 0.000 2.414 205 E HA -0.100 4.251 4.350 0.002 0.000 0.263 205 E C -0.711 175.992 176.600 0.171 0.000 1.000 205 E CA -0.392 56.087 56.400 0.132 0.000 0.914 205 E CB 0.796 30.570 29.700 0.123 0.000 0.948 205 E HN 0.465 nan 8.360 nan 0.000 0.444 206 D N 4.167 124.685 120.400 0.196 0.000 2.558 206 D HA -0.036 4.605 4.640 0.002 0.000 0.221 206 D C 0.541 177.022 176.300 0.303 0.000 1.143 206 D CA -0.276 53.894 54.000 0.282 0.000 1.010 206 D CB 0.139 41.100 40.800 0.268 0.000 1.068 206 D HN 0.500 nan 8.370 nan 0.000 0.511 207 D N 1.740 122.339 120.400 0.332 0.000 2.264 207 D HA -0.167 4.474 4.640 0.002 0.000 0.208 207 D C 0.700 177.114 176.300 0.190 0.000 0.966 207 D CA 0.576 54.721 54.000 0.243 0.000 0.864 207 D CB 0.145 41.081 40.800 0.227 0.000 0.933 207 D HN 0.363 nan 8.370 nan 0.000 0.499 208 K N -0.098 120.416 120.400 0.190 0.000 2.387 208 K HA 0.246 4.567 4.320 0.002 0.000 0.198 208 K C 0.824 177.432 176.600 0.013 0.000 1.022 208 K CA 0.333 56.597 56.287 -0.038 0.000 1.128 208 K CB 0.768 33.016 32.500 -0.421 0.000 0.853 208 K HN 0.210 nan 8.250 nan 0.000 0.523 209 G N 1.726 110.621 108.800 0.158 0.000 2.295 209 G HA2 -0.329 3.632 3.960 0.002 0.000 0.287 209 G HA3 -0.329 3.632 3.960 0.002 0.000 0.287 209 G C 0.762 175.864 174.900 0.336 0.000 1.055 209 G CA 0.349 45.594 45.100 0.241 0.000 0.922 209 G HN 0.393 nan 8.290 nan 0.000 0.503 210 A N -1.055 121.950 122.820 0.309 0.000 1.929 210 A HA 0.497 4.818 4.320 0.002 0.000 0.216 210 A C 1.355 179.189 177.584 0.417 0.000 1.176 210 A CA 1.134 53.375 52.037 0.341 0.000 0.628 210 A CB 0.096 19.296 19.000 0.334 0.000 0.816 210 A HN 0.814 nan 8.150 nan 0.000 0.444 211 L N 1.127 122.507 121.223 0.262 0.000 2.309 211 L HA 0.373 4.714 4.340 0.002 0.000 0.282 211 L C -2.222 174.302 176.870 -0.577 0.000 1.036 211 L CA -2.375 52.480 54.840 0.026 0.000 0.806 211 L CB 1.657 43.858 42.059 0.237 0.000 1.220 211 L HN 0.103 nan 8.230 nan 0.000 0.429 212 P HA 0.278 nan 4.420 nan 0.000 0.277 212 P C -2.768 173.902 177.300 -1.050 0.000 1.271 212 P CA -1.819 60.156 63.100 -1.875 0.000 0.795 212 P CB -0.026 30.439 31.700 -2.058 0.000 1.101 213 P HA 0.187 nan 4.420 nan 0.000 0.279 213 P C -1.189 175.804 177.300 -0.512 0.000 1.239 213 P CA 0.089 62.952 63.100 -0.394 0.000 0.789 213 P CB 0.104 31.696 31.700 -0.179 0.000 0.933 214 Y N 0.563 120.816 120.300 -0.079 0.000 2.863 214 Y HA 0.250 4.801 4.550 0.001 0.000 0.348 214 Y C 0.395 176.326 175.900 0.053 0.000 1.028 214 Y CA -0.581 57.506 58.100 -0.021 0.000 1.213 214 Y CB 0.475 38.861 38.460 -0.123 0.000 1.120 214 Y HN 0.221 nan 8.280 nan 0.000 0.598 215 D N 2.229 122.697 120.400 0.113 0.000 2.277 215 D HA 0.421 5.062 4.640 0.002 0.000 0.249 215 D C -0.141 176.097 176.300 -0.103 0.000 1.134 215 D CA -0.031 53.968 54.000 -0.001 0.000 0.863 215 D CB 1.238 42.046 40.800 0.014 0.000 1.143 215 D HN 0.547 nan 8.370 nan 0.000 0.458 216 A N 4.058 126.632 122.820 -0.410 0.000 2.450 216 A HA 0.491 4.812 4.320 0.002 0.000 0.255 216 A C 0.244 177.560 177.584 -0.447 0.000 1.096 216 A CA -0.136 51.479 52.037 -0.702 0.000 0.778 216 A CB -0.267 17.981 19.000 -1.252 0.000 1.031 216 A HN 0.597 nan 8.150 nan 0.000 0.494 217 I N -0.132 120.194 120.570 -0.408 0.000 2.686 217 I HA 0.578 4.749 4.170 0.002 0.000 0.295 217 I C -0.780 175.176 176.117 -0.269 0.000 1.114 217 I CA -0.989 60.171 61.300 -0.233 0.000 1.038 217 I CB 2.043 39.951 38.000 -0.154 0.000 1.238 217 I HN 0.426 nan 8.210 nan 0.000 0.420 218 I N 5.987 126.448 120.570 -0.182 0.000 2.352 218 I HA 0.373 4.544 4.170 0.002 0.000 0.290 218 I C 0.021 176.023 176.117 -0.192 0.000 1.036 218 I CA -0.504 60.685 61.300 -0.185 0.000 1.336 218 I CB 0.928 38.861 38.000 -0.113 0.000 1.407 218 I HN 0.527 nan 8.210 nan 0.000 0.497 219 I N 4.930 125.337 120.570 -0.271 0.000 2.493 219 I HA 0.787 4.958 4.170 0.002 0.000 0.298 219 I C -0.832 175.189 176.117 -0.161 0.000 0.998 219 I CA -0.781 60.387 61.300 -0.220 0.000 1.137 219 I CB 2.002 39.850 38.000 -0.252 0.000 1.310 219 I HN 0.171 nan 8.210 nan 0.000 0.445 220 V N 3.963 123.819 119.914 -0.096 0.000 2.789 220 V HA 0.364 4.485 4.120 0.002 0.000 0.311 220 V C -0.367 175.697 176.094 -0.050 0.000 1.073 220 V CA -0.747 61.514 62.300 -0.065 0.000 0.921 220 V CB 1.902 33.688 31.823 -0.061 0.000 1.009 220 V HN 1.004 nan 8.190 nan 0.000 0.426 221 N N 2.415 121.088 118.700 -0.045 0.000 2.399 221 N HA 0.249 4.990 4.740 0.002 0.000 0.250 221 N C 1.275 176.764 175.510 -0.036 0.000 1.272 221 N CA 0.197 53.217 53.050 -0.049 0.000 0.928 221 N CB 0.697 39.149 38.487 -0.059 0.000 1.158 221 N HN 0.668 nan 8.380 nan 0.000 0.463 222 G N 0.180 108.961 108.800 -0.032 0.000 2.440 222 G HA2 -0.386 3.575 3.960 0.002 0.000 0.218 222 G HA3 -0.386 3.575 3.960 0.002 0.000 0.218 222 G C 1.297 176.187 174.900 -0.016 0.000 1.154 222 G CA 1.354 46.441 45.100 -0.022 0.000 0.767 222 G HN 0.866 nan 8.290 nan 0.000 0.552 223 N N 0.441 119.131 118.700 -0.016 0.000 2.171 223 N HA -0.076 4.665 4.740 0.002 0.000 0.184 223 N C 1.869 177.377 175.510 -0.005 0.000 1.021 223 N CA 2.282 55.327 53.050 -0.008 0.000 0.854 223 N CB -1.149 37.334 38.487 -0.007 0.000 0.994 223 N HN 0.176 nan 8.380 nan 0.000 0.426 224 T N -0.119 114.428 114.554 -0.012 0.000 2.833 224 T HA 0.060 4.412 4.350 0.002 0.000 0.269 224 T C 1.841 176.531 174.700 -0.017 0.000 1.054 224 T CA 1.412 63.503 62.100 -0.014 0.000 1.135 224 T CB -0.577 68.274 68.868 -0.029 0.000 0.869 224 T HN 0.542 nan 8.240 nan 0.000 0.466 225 A N 1.467 124.276 122.820 -0.019 0.000 2.119 225 A HA 0.001 4.322 4.320 0.002 0.000 0.217 225 A C 2.131 179.711 177.584 -0.006 0.000 1.153 225 A CA 0.937 52.963 52.037 -0.018 0.000 0.692 225 A CB -0.361 18.626 19.000 -0.021 0.000 0.799 225 A HN 0.428 nan 8.150 nan 0.000 0.458 226 K N 0.086 120.487 120.400 0.000 0.000 2.360 226 K HA -0.117 4.204 4.320 0.002 0.000 0.201 226 K C 0.042 176.653 176.600 0.018 0.000 1.046 226 K CA 0.779 57.071 56.287 0.008 0.000 0.945 226 K CB -0.047 32.459 32.500 0.009 0.000 0.750 226 K HN 0.362 nan 8.250 nan 0.000 0.464 227 D N 1.484 121.897 120.400 0.023 0.000 2.422 227 D HA 0.012 4.653 4.640 0.002 0.000 0.227 227 D C 0.262 176.586 176.300 0.040 0.000 1.190 227 D CA 0.154 54.182 54.000 0.046 0.000 0.905 227 D CB 0.679 41.522 40.800 0.072 0.000 1.034 227 D HN 0.078 nan 8.370 nan 0.000 0.507 228 E N 2.421 122.645 120.200 0.040 0.000 2.150 228 E HA -0.169 4.182 4.350 0.002 0.000 0.193 228 E C 1.620 178.248 176.600 0.045 0.000 0.985 228 E CA 0.670 57.089 56.400 0.033 0.000 0.814 228 E CB 0.341 30.058 29.700 0.027 0.000 0.752 228 E HN 0.405 nan 8.360 nan 0.000 0.466 229 K N 0.916 121.363 120.400 0.078 0.000 2.025 229 K HA -0.146 4.175 4.320 0.002 0.000 0.207 229 K C 2.192 178.858 176.600 0.111 0.000 1.049 229 K CA 0.685 57.038 56.287 0.111 0.000 0.933 229 K CB -0.069 32.525 32.500 0.156 0.000 0.714 229 K HN 0.122 nan 8.250 nan 0.000 0.438 230 L N 1.858 123.134 121.223 0.088 0.000 1.989 230 L HA -0.208 4.133 4.340 0.002 0.000 0.211 230 L C 2.167 178.987 176.870 -0.084 0.000 1.071 230 L CA 1.642 56.411 54.840 -0.119 0.000 0.749 230 L CB -0.898 41.033 42.059 -0.213 0.000 0.890 230 L HN 0.239 nan 8.230 nan 0.000 0.431 231 I N 0.452 120.999 120.570 -0.038 0.000 2.208 231 I HA -0.267 3.904 4.170 0.002 0.000 0.245 231 I C 2.886 178.995 176.117 -0.013 0.000 1.097 231 I CA 1.712 62.994 61.300 -0.029 0.000 1.363 231 I CB -1.428 36.564 38.000 -0.014 0.000 1.051 231 I HN 0.437 nan 8.210 nan 0.000 0.413 232 S N 0.393 116.096 115.700 0.005 0.000 2.423 232 S HA -0.083 4.388 4.470 0.002 0.000 0.231 232 S C 2.045 176.654 174.600 0.014 0.000 1.014 232 S CA 0.979 59.188 58.200 0.014 0.000 0.965 232 S CB -0.808 62.407 63.200 0.026 0.000 0.785 232 S HN 0.230 nan 8.310 nan 0.000 0.495 233 V N 2.067 121.987 119.914 0.010 0.000 2.358 233 V HA -0.052 4.069 4.120 0.002 0.000 0.246 233 V C 2.525 178.616 176.094 -0.004 0.000 1.047 233 V CA 1.659 63.964 62.300 0.009 0.000 1.035 233 V CB -0.794 31.031 31.823 0.003 0.000 0.658 233 V HN 0.489 nan 8.190 nan 0.000 0.452 234 L N -0.472 120.736 121.223 -0.026 0.000 2.131 234 L HA -0.156 4.186 4.340 0.002 0.000 0.210 234 L C 2.387 179.256 176.870 -0.002 0.000 1.092 234 L CA 1.466 56.292 54.840 -0.023 0.000 0.759 234 L CB -0.613 41.420 42.059 -0.044 0.000 0.903 234 L HN 0.280 nan 8.230 nan 0.000 0.435 235 K N 0.143 120.545 120.400 0.002 0.000 2.439 235 K HA -0.022 4.299 4.320 0.002 0.000 0.197 235 K C 1.972 178.583 176.600 0.019 0.000 1.041 235 K CA 0.544 56.838 56.287 0.011 0.000 0.970 235 K CB -0.001 32.505 32.500 0.010 0.000 0.773 235 K HN 0.297 nan 8.250 nan 0.000 0.479 236 L N 0.677 121.914 121.223 0.023 0.000 2.265 236 L HA -0.157 4.184 4.340 0.002 0.000 0.215 236 L C 1.754 178.652 176.870 0.046 0.000 1.117 236 L CA 0.982 55.840 54.840 0.030 0.000 0.782 236 L CB -0.209 41.868 42.059 0.030 0.000 0.914 236 L HN 0.208 nan 8.230 nan 0.000 0.441 237 L N -0.636 120.618 121.223 0.052 0.000 2.592 237 L HA 0.030 4.371 4.340 0.002 0.000 0.227 237 L C 0.788 177.698 176.870 0.067 0.000 1.127 237 L CA -0.366 54.522 54.840 0.080 0.000 0.884 237 L CB -0.162 41.946 42.059 0.080 0.000 1.065 237 L HN 0.097 nan 8.230 nan 0.000 0.457 238 E N 1.519 121.744 120.200 0.041 0.000 2.606 238 E HA -0.159 4.192 4.350 0.002 0.000 0.248 238 E C 0.332 176.952 176.600 0.034 0.000 1.005 238 E CA 0.447 56.862 56.400 0.026 0.000 0.946 238 E CB -0.046 29.662 29.700 0.013 0.000 0.928 238 E HN 0.174 nan 8.360 nan 0.000 0.494 239 D N 3.485 123.903 120.400 0.029 0.000 3.070 239 D HA -0.247 4.394 4.640 0.002 0.000 0.220 239 D C 0.549 176.900 176.300 0.085 0.000 1.176 239 D CA 0.628 54.652 54.000 0.040 0.000 0.924 239 D CB -0.286 40.522 40.800 0.013 0.000 1.124 239 D HN 0.506 nan 8.370 nan 0.000 0.411 240 R N -0.075 120.496 120.500 0.118 0.000 2.236 240 R HA 0.202 4.543 4.340 0.002 0.000 0.208 240 R C 1.123 177.565 176.300 0.238 0.000 1.036 240 R CA 0.361 56.565 56.100 0.174 0.000 1.001 240 R CB 0.314 30.737 30.300 0.205 0.000 0.896 240 R HN 0.385 nan 8.270 nan 0.000 0.464 241 I N 2.726 123.411 120.570 0.192 0.000 2.405 241 I HA 0.077 4.248 4.170 0.002 0.000 0.280 241 I C -0.302 175.924 176.117 0.182 0.000 1.027 241 I CA -1.034 60.340 61.300 0.125 0.000 1.161 241 I CB 1.288 39.305 38.000 0.030 0.000 1.300 241 I HN -0.053 nan 8.210 nan 0.000 0.463 242 D N 2.867 123.332 120.400 0.108 0.000 2.451 242 D HA 0.111 4.752 4.640 0.002 0.000 0.259 242 D C 1.341 177.672 176.300 0.052 0.000 1.201 242 D CA -0.401 53.672 54.000 0.122 0.000 1.028 242 D CB 0.527 41.378 40.800 0.084 0.000 1.095 242 D HN 0.548 nan 8.370 nan 0.000 0.539 243 T N -2.770 111.838 114.554 0.089 0.000 2.777 243 T HA -0.215 4.136 4.350 0.002 0.000 0.266 243 T C 1.252 175.920 174.700 -0.054 0.000 1.040 243 T CA 1.516 63.634 62.100 0.029 0.000 1.141 243 T CB -0.657 68.265 68.868 0.090 0.000 0.868 243 T HN 0.620 nan 8.240 nan 0.000 0.444 244 D N 1.144 121.528 120.400 -0.027 0.000 2.178 244 D HA -0.065 4.576 4.640 0.002 0.000 0.202 244 D C 0.934 177.195 176.300 -0.065 0.000 0.974 244 D CA 0.683 54.658 54.000 -0.042 0.000 0.841 244 D CB -0.875 39.913 40.800 -0.019 0.000 0.953 244 D HN 0.322 nan 8.370 nan 0.000 0.478 248 A N 1.690 124.475 122.820 -0.058 0.000 1.902 248 A HA -0.010 4.311 4.320 0.002 0.000 0.217 248 A C 1.895 179.513 177.584 0.057 0.000 1.181 248 A CA 1.253 53.287 52.037 -0.005 0.000 0.623 248 A CB -0.489 18.497 19.000 -0.022 0.000 0.818 248 A HN 0.269 nan 8.150 nan 0.000 0.443 249 L N -0.426 120.785 121.223 -0.019 0.000 2.093 249 L HA -0.180 4.162 4.340 0.002 0.000 0.208 249 L C 2.270 179.163 176.870 0.037 0.000 1.085 249 L CA 1.120 55.953 54.840 -0.011 0.000 0.755 249 L CB -0.695 41.288 42.059 -0.125 0.000 0.904 249 L HN 0.337 nan 8.230 nan 0.000 0.435 250 N N -0.302 118.404 118.700 0.010 0.000 2.120 250 N HA -0.249 4.492 4.740 0.002 0.000 0.188 250 N C 1.736 177.312 175.510 0.110 0.000 1.024 250 N CA 1.312 54.395 53.050 0.054 0.000 0.852 250 N CB -0.453 38.037 38.487 0.005 0.000 1.003 250 N HN 0.346 nan 8.380 nan 0.000 0.424 251 Y N 1.816 122.099 120.300 -0.028 0.000 2.181 251 Y HA -0.195 4.358 4.550 0.004 0.000 0.288 251 Y C 2.176 178.073 175.900 -0.005 0.000 1.146 251 Y CA 1.699 59.773 58.100 -0.043 0.000 1.164 251 Y CB -0.262 38.158 38.460 -0.067 0.000 0.982 251 Y HN 0.142 nan 8.280 nan 0.000 0.515 252 Q N -1.519 118.314 119.800 0.055 0.000 2.170 252 Q HA -0.239 4.103 4.340 0.002 0.000 0.203 252 Q C 1.836 177.813 176.000 -0.038 0.000 0.976 252 Q CA 1.892 57.685 55.803 -0.016 0.000 0.858 252 Q CB -0.377 28.411 28.738 0.083 0.000 0.907 252 Q HN 0.698 nan 8.270 nan 0.000 0.433 253 Y N 1.202 121.455 120.300 -0.079 0.000 2.201 253 Y HA -0.134 4.417 4.550 0.001 0.000 0.292 253 Y C 1.705 177.552 175.900 -0.088 0.000 1.119 253 Y CA 1.399 59.468 58.100 -0.051 0.000 1.127 253 Y CB 0.231 38.702 38.460 0.018 0.000 1.019 253 Y HN 0.025 nan 8.280 nan 0.000 0.514 254 D N -0.923 119.490 120.400 0.021 0.000 2.194 254 D HA -0.081 4.560 4.640 0.002 0.000 0.204 254 D C 2.048 178.223 176.300 -0.209 0.000 0.964 254 D CA 1.363 55.324 54.000 -0.064 0.000 0.846 254 D CB 0.270 41.067 40.800 -0.006 0.000 0.962 254 D HN 0.316 nan 8.370 nan 0.000 0.490 255 V N 0.816 120.514 119.914 -0.360 0.000 2.690 255 V HA -0.012 4.109 4.120 0.002 0.000 0.240 255 V C 1.991 177.838 176.094 -0.412 0.000 1.078 255 V CA 0.689 62.724 62.300 -0.440 0.000 1.102 255 V CB -0.035 31.330 31.823 -0.765 0.000 0.800 255 V HN 0.007 nan 8.190 nan 0.000 0.479 256 E N 0.255 120.169 120.200 -0.476 0.000 2.358 256 E HA -0.043 4.308 4.350 0.002 0.000 0.195 256 E C 0.126 176.602 176.600 -0.206 0.000 1.010 256 E CA 0.056 56.284 56.400 -0.287 0.000 0.856 256 E CB 0.144 29.712 29.700 -0.219 0.000 0.795 256 E HN 0.293 nan 8.360 nan 0.000 0.504 257 K N 0.696 120.946 120.400 -0.251 0.000 3.129 257 K HA -0.171 4.150 4.320 0.002 0.000 0.273 257 K C -0.631 175.840 176.600 -0.216 0.000 1.123 257 K CA 0.819 56.944 56.287 -0.271 0.000 0.800 257 K CB -2.048 30.331 32.500 -0.203 0.000 1.238 257 K HN 0.213 nan 8.250 nan 0.000 0.492 258 K N 1.455 121.759 120.400 -0.160 0.000 2.202 258 K HA 0.108 4.429 4.320 0.002 0.000 0.264 258 K C 0.448 177.024 176.600 -0.040 0.000 1.010 258 K CA -0.590 55.654 56.287 -0.071 0.000 0.940 258 K CB 0.734 33.226 32.500 -0.013 0.000 0.983 258 K HN 0.128 nan 8.250 nan 0.000 0.475 259 D N 1.302 121.703 120.400 0.002 0.000 2.424 259 D HA -0.031 4.610 4.640 0.002 0.000 0.244 259 D C 0.714 177.101 176.300 0.145 0.000 1.134 259 D CA 0.032 54.063 54.000 0.052 0.000 0.881 259 D CB 1.354 42.169 40.800 0.024 0.000 1.191 259 D HN 0.587 nan 8.370 nan 0.000 0.445 260 A N 5.363 128.319 122.820 0.227 0.000 1.908 260 A HA -0.224 4.097 4.320 0.002 0.000 0.218 260 A C 2.238 179.889 177.584 0.112 0.000 1.181 260 A CA 1.704 53.860 52.037 0.198 0.000 0.627 260 A CB -0.380 18.709 19.000 0.148 0.000 0.818 260 A HN 0.796 nan 8.150 nan 0.000 0.445 261 R N 0.368 120.919 120.500 0.085 0.000 2.081 261 R HA -0.199 4.142 4.340 0.002 0.000 0.235 261 R C 2.171 178.512 176.300 0.068 0.000 1.131 261 R CA 1.864 58.004 56.100 0.067 0.000 0.960 261 R CB -0.320 30.011 30.300 0.051 0.000 0.856 261 R HN 0.820 nan 8.270 nan 0.000 0.436 262 E N 0.032 120.271 120.200 0.065 0.000 2.150 262 E HA -0.170 4.181 4.350 0.002 0.000 0.193 262 E C 1.941 178.587 176.600 0.076 0.000 0.985 262 E CA 1.216 57.652 56.400 0.060 0.000 0.814 262 E CB -0.347 29.380 29.700 0.044 0.000 0.752 262 E HN 0.421 nan 8.360 nan 0.000 0.466 263 I N 1.944 122.568 120.570 0.090 0.000 2.226 263 I HA -0.160 4.011 4.170 0.002 0.000 0.245 263 I C 1.835 178.020 176.117 0.113 0.000 1.100 263 I CA 0.595 61.954 61.300 0.099 0.000 1.374 263 I CB -0.449 37.615 38.000 0.107 0.000 1.057 263 I HN 0.195 nan 8.210 nan 0.000 0.413 267 F N 3.714 123.677 119.950 0.020 0.000 2.113 267 F HA 0.166 4.693 4.527 0.001 0.000 0.297 267 F C 1.698 177.508 175.800 0.016 0.000 1.103 267 F CA 1.539 59.550 58.000 0.017 0.000 1.248 267 F CB -0.358 38.651 39.000 0.015 0.000 0.999 267 F HN 0.137 nan 8.300 nan 0.000 0.475 268 L N 0.339 121.569 121.223 0.011 0.000 2.046 268 L HA -0.231 4.111 4.340 0.002 0.000 0.208 268 L C 2.465 179.250 176.870 -0.142 0.000 1.077 268 L CA 1.593 56.371 54.840 -0.104 0.000 0.747 268 L CB -0.701 41.384 42.059 0.043 0.000 0.896 268 L HN 0.084 nan 8.230 nan 0.000 0.432 269 K N -0.177 120.180 120.400 -0.073 0.000 2.057 269 K HA -0.226 4.095 4.320 0.002 0.000 0.207 269 K C 2.055 178.596 176.600 -0.098 0.000 1.049 269 K CA 1.422 57.671 56.287 -0.064 0.000 0.931 269 K CB -0.151 32.335 32.500 -0.023 0.000 0.714 269 K HN 0.293 nan 8.250 nan 0.000 0.440 270 E N 0.740 120.868 120.200 -0.121 0.000 2.110 270 E HA -0.182 4.169 4.350 0.002 0.000 0.193 270 E C 1.738 178.228 176.600 -0.184 0.000 0.988 270 E CA 0.919 57.246 56.400 -0.122 0.000 0.804 270 E CB 0.295 29.943 29.700 -0.087 0.000 0.745 270 E HN 0.191 nan 8.360 nan 0.000 0.458 271 Q N -0.985 118.618 119.800 -0.327 0.000 2.444 271 Q HA 0.044 4.386 4.340 0.002 0.000 0.206 271 Q C 1.125 177.008 176.000 -0.195 0.000 0.948 271 Q CA 0.830 56.432 55.803 -0.334 0.000 0.946 271 Q CB 1.113 29.471 28.738 -0.633 0.000 1.027 271 Q HN 0.481 nan 8.270 nan 0.000 0.513 272 G N 0.825 109.536 108.800 -0.148 0.000 2.162 272 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 272 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 272 G C 0.756 175.612 174.900 -0.073 0.000 0.976 272 G CA 0.519 45.566 45.100 -0.088 0.000 0.655 272 G HN 0.407 nan 8.290 nan 0.000 0.533 273 L N -0.740 120.427 121.223 -0.093 0.000 2.418 273 L HA 0.301 4.642 4.340 0.002 0.000 0.218 273 L C 0.921 177.776 176.870 -0.024 0.000 1.125 273 L CA 0.604 55.413 54.840 -0.052 0.000 0.835 273 L CB 0.143 42.173 42.059 -0.049 0.000 0.953 273 L HN 0.200 nan 8.230 nan 0.000 0.454 274 V N -1.211 118.685 119.914 -0.029 0.000 3.078 274 V HA 0.302 4.423 4.120 0.002 0.000 0.311 274 V C 0.042 176.127 176.094 -0.015 0.000 1.138 274 V CA -1.394 60.901 62.300 -0.010 0.000 1.007 274 V CB 2.067 33.893 31.823 0.005 0.000 1.045 274 V HN 0.206 nan 8.190 nan 0.000 0.432 275 K N 0.000 120.397 120.400 -0.006 0.000 2.780 275 K HA 0.000 4.321 4.320 0.002 0.000 0.191 275 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 275 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543