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 2gn6_1_B DATA FIRST_RESID 7 DATA SEQUENCE MLDNQTILIT GGTGSFGKCF VRKVLDTTNA KKIIVYSRDE LKQSEMAMEF DATA SEQUENCE NDPRMRFFIG DVRDLERLNY ALEGVDICIH AAALKHVPIA EYNPLECIKT DATA SEQUENCE NIMGASNVIN ACLKNAISQV IALSTDKAAN PINLYGATKL CSDKLFVSAN DATA SEQUENCE NFKGSSQTQF SVVRYGNVVG SRGSVVPFFK KLVQNKASEI PITDIRMTRF DATA SEQUENCE WITLDEGVSF VLKSLKRMHG GEIFVPKIPS MKMTDLAKAL APNTPTKIIG DATA SEQUENCE IRPGEKLHEV MIPKDESHLA LEFEDFFIIQ PTISFQTPKD YTLTKLHEKG DATA SEQUENCE QKVAPDFEYS SHNNNQWLEP DDLLKLL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.273 176.300 -0.045 0.000 1.140 7 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 7 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 8 L N 1.917 123.114 121.223 -0.045 0.000 2.607 8 L HA 0.264 4.604 4.340 -0.000 0.000 0.228 8 L C 0.521 177.370 176.870 -0.036 0.000 1.123 8 L CA -0.059 54.758 54.840 -0.038 0.000 0.890 8 L CB 0.098 42.130 42.059 -0.046 0.000 1.103 8 L HN 0.680 nan 8.230 nan 0.000 0.468 9 D N 1.889 122.268 120.400 -0.036 0.000 2.412 9 D HA -0.132 4.508 4.640 -0.000 0.000 0.257 9 D C 0.512 176.797 176.300 -0.026 0.000 1.217 9 D CA 0.609 54.590 54.000 -0.031 0.000 0.897 9 D CB 0.248 41.031 40.800 -0.029 0.000 1.132 9 D HN 0.274 nan 8.370 nan 0.000 0.493 10 N N 2.233 120.919 118.700 -0.024 0.000 2.800 10 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 10 N C -0.553 174.946 175.510 -0.018 0.000 1.078 10 N CA 0.322 53.360 53.050 -0.020 0.000 0.804 10 N CB -0.162 38.314 38.487 -0.017 0.000 1.135 10 N HN 0.584 nan 8.380 nan 0.000 0.565 11 Q N 0.211 119.999 119.800 -0.020 0.000 2.256 11 Q HA 0.317 4.657 4.340 -0.000 0.000 0.232 11 Q C -0.091 175.903 176.000 -0.011 0.000 0.965 11 Q CA 0.327 56.120 55.803 -0.016 0.000 0.908 11 Q CB 1.204 29.931 28.738 -0.017 0.000 1.209 11 Q HN 0.077 nan 8.270 nan 0.000 0.489 12 T N 1.772 116.323 114.554 -0.006 0.000 2.771 12 T HA 0.603 4.953 4.350 -0.000 0.000 0.281 12 T C 0.051 174.759 174.700 0.014 0.000 0.982 12 T CA -0.369 61.733 62.100 0.002 0.000 0.978 12 T CB 0.300 69.171 68.868 0.004 0.000 0.930 12 T HN 0.280 nan 8.240 nan 0.000 0.447 13 I N 3.893 124.479 120.570 0.028 0.000 2.406 13 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 13 I C -0.610 175.547 176.117 0.067 0.000 0.999 13 I CA -0.874 60.462 61.300 0.059 0.000 1.124 13 I CB 1.863 39.929 38.000 0.110 0.000 1.289 13 I HN 0.341 nan 8.210 nan 0.000 0.441 14 L N 7.536 128.797 121.223 0.063 0.000 2.346 14 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 14 L C -1.127 175.786 176.870 0.072 0.000 1.006 14 L CA -0.665 54.219 54.840 0.072 0.000 0.817 14 L CB 2.146 44.233 42.059 0.048 0.000 1.272 14 L HN 0.642 nan 8.230 nan 0.000 0.421 15 I N 4.312 124.940 120.570 0.097 0.000 2.476 15 I HA 0.311 4.481 4.170 -0.000 0.000 0.281 15 I C -0.084 176.115 176.117 0.137 0.000 1.040 15 I CA -0.220 61.129 61.300 0.083 0.000 1.094 15 I CB 1.742 39.791 38.000 0.080 0.000 1.219 15 I HN 0.763 nan 8.210 nan 0.000 0.450 16 T N 2.683 117.324 114.554 0.145 0.000 2.930 16 T HA 0.414 4.764 4.350 -0.000 0.000 0.306 16 T C 1.066 175.856 174.700 0.149 0.000 1.045 16 T CA 0.390 62.626 62.100 0.227 0.000 1.134 16 T CB 1.138 70.172 68.868 0.278 0.000 0.961 16 T HN 1.478 nan 8.240 nan 0.000 0.545 17 G N 1.694 110.605 108.800 0.186 0.000 2.246 17 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.273 17 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.273 17 G C 0.957 175.940 174.900 0.137 0.000 1.055 17 G CA 0.174 45.348 45.100 0.123 0.000 0.851 17 G HN 1.450 nan 8.290 nan 0.000 0.500 18 G N -0.380 108.514 108.800 0.157 0.000 2.509 18 G HA2 0.112 4.072 3.960 -0.000 0.000 0.218 18 G HA3 0.112 4.072 3.960 -0.000 0.000 0.218 18 G C 1.594 176.570 174.900 0.126 0.000 1.124 18 G CA 1.915 47.096 45.100 0.135 0.000 0.776 18 G HN 1.444 nan 8.290 nan 0.000 0.547 19 T N -1.718 112.923 114.554 0.145 0.000 3.144 19 T HA 0.444 4.794 4.350 -0.000 0.000 0.249 19 T C 1.216 175.992 174.700 0.127 0.000 1.089 19 T CA 0.179 62.363 62.100 0.139 0.000 0.989 19 T CB 0.689 69.638 68.868 0.135 0.000 0.992 19 T HN 0.225 nan 8.240 nan 0.000 0.540 20 G N 0.570 109.451 108.800 0.135 0.000 2.557 20 G HA2 0.425 4.385 3.960 -0.000 0.000 0.292 20 G HA3 0.425 4.385 3.960 -0.000 0.000 0.292 20 G C 0.843 175.840 174.900 0.161 0.000 1.237 20 G CA -0.364 44.821 45.100 0.140 0.000 0.978 20 G HN 0.179 nan 8.290 nan 0.000 0.498 21 S N -0.690 115.110 115.700 0.166 0.000 2.365 21 S HA -0.196 4.274 4.470 -0.000 0.000 0.221 21 S C 1.930 176.651 174.600 0.201 0.000 1.037 21 S CA 1.877 60.179 58.200 0.171 0.000 1.060 21 S CB -0.540 62.760 63.200 0.167 0.000 0.974 21 S HN 0.511 nan 8.310 nan 0.000 0.427 22 F N 2.384 122.401 119.950 0.111 0.000 2.120 22 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 22 F C 2.244 178.129 175.800 0.141 0.000 1.095 22 F CA 1.483 59.561 58.000 0.129 0.000 1.249 22 F CB -1.033 38.033 39.000 0.110 0.000 0.995 22 F HN 0.235 nan 8.300 nan 0.000 0.480 23 G N 0.503 109.485 108.800 0.304 0.000 2.553 23 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 23 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 23 G C 1.763 176.705 174.900 0.070 0.000 1.195 23 G CA 1.239 46.457 45.100 0.196 0.000 0.779 23 G HN 0.372 nan 8.290 nan 0.000 0.577 24 K N -0.632 119.813 120.400 0.075 0.000 2.057 24 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 24 K C 2.591 179.244 176.600 0.089 0.000 1.049 24 K CA 1.155 57.481 56.287 0.065 0.000 0.931 24 K CB -0.550 32.071 32.500 0.201 0.000 0.714 24 K HN 0.376 nan 8.250 nan 0.000 0.440 25 C N 0.649 119.978 119.300 0.047 0.000 2.429 25 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 25 C C 2.448 177.380 174.990 -0.097 0.000 1.262 25 C CA 0.399 59.413 59.018 -0.006 0.000 1.733 25 C CB -1.062 26.651 27.740 -0.044 0.000 2.010 25 C HN 0.472 nan 8.230 nan 0.000 0.483 26 F N 1.064 120.779 119.950 -0.390 0.000 2.134 26 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 26 F C 2.127 177.811 175.800 -0.194 0.000 1.097 26 F CA 2.079 59.834 58.000 -0.408 0.000 1.264 26 F CB -0.465 38.192 39.000 -0.572 0.000 1.001 26 F HN 0.098 nan 8.300 nan 0.000 0.479 27 V N 0.614 120.475 119.914 -0.089 0.000 2.295 27 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 27 V C 2.526 178.561 176.094 -0.099 0.000 1.049 27 V CA 2.174 64.370 62.300 -0.173 0.000 1.024 27 V CB -0.748 30.860 31.823 -0.358 0.000 0.648 27 V HN 0.237 nan 8.190 nan 0.000 0.447 28 R N 1.252 121.800 120.500 0.081 0.000 2.091 28 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 28 R C 2.146 178.439 176.300 -0.012 0.000 1.136 28 R CA 2.113 58.335 56.100 0.203 0.000 0.959 28 R CB -0.690 29.754 30.300 0.241 0.000 0.856 28 R HN 0.419 nan 8.270 nan 0.000 0.437 29 K N -0.489 119.831 120.400 -0.133 0.000 2.097 29 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 29 K C 1.772 178.218 176.600 -0.257 0.000 1.050 29 K CA 1.522 57.692 56.287 -0.196 0.000 0.938 29 K CB -0.270 32.079 32.500 -0.251 0.000 0.718 29 K HN 0.105 nan 8.250 nan 0.000 0.442 30 V N 0.918 120.605 119.914 -0.379 0.000 2.453 30 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 30 V C 2.231 178.219 176.094 -0.175 0.000 1.048 30 V CA 1.464 63.556 62.300 -0.346 0.000 1.049 30 V CB -0.368 31.185 31.823 -0.449 0.000 0.672 30 V HN 0.242 nan 8.190 nan 0.000 0.457 31 L N -0.249 120.907 121.223 -0.113 0.000 1.973 31 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 31 L C 2.454 179.297 176.870 -0.045 0.000 1.073 31 L CA 1.762 56.575 54.840 -0.046 0.000 0.746 31 L CB -0.849 41.226 42.059 0.027 0.000 0.891 31 L HN 0.283 nan 8.230 nan 0.000 0.433 32 D N -0.562 119.813 120.400 -0.041 0.000 2.133 32 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 32 D C 2.131 178.399 176.300 -0.053 0.000 0.997 32 D CA 2.153 56.128 54.000 -0.041 0.000 0.840 32 D CB -0.249 40.528 40.800 -0.039 0.000 0.947 32 D HN 0.443 nan 8.370 nan 0.000 0.452 33 T N -3.120 111.389 114.554 -0.076 0.000 3.000 33 T HA 0.071 4.421 4.350 -0.000 0.000 0.248 33 T C 1.154 175.808 174.700 -0.076 0.000 1.034 33 T CA 0.556 62.612 62.100 -0.074 0.000 1.060 33 T CB -0.004 68.814 68.868 -0.083 0.000 0.983 33 T HN 0.181 nan 8.240 nan 0.000 0.482 34 T N 0.116 114.615 114.554 -0.091 0.000 2.880 34 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 34 T C 0.201 174.864 174.700 -0.061 0.000 0.990 34 T CA -0.813 61.238 62.100 -0.081 0.000 0.938 34 T CB 0.978 69.786 68.868 -0.100 0.000 1.206 34 T HN 0.206 nan 8.240 nan 0.000 0.573 35 N N -0.086 118.583 118.700 -0.052 0.000 2.338 35 N HA 0.432 5.172 4.740 -0.000 0.000 0.251 35 N C -0.092 175.395 175.510 -0.038 0.000 1.199 35 N CA -0.574 52.452 53.050 -0.040 0.000 0.879 35 N CB 0.431 38.898 38.487 -0.033 0.000 1.159 35 N HN 0.857 nan 8.380 nan 0.000 0.514 36 A N 1.137 123.929 122.820 -0.046 0.000 2.567 36 A HA -0.064 4.256 4.320 -0.000 0.000 0.240 36 A C 1.436 179.001 177.584 -0.032 0.000 1.053 36 A CA 0.332 52.345 52.037 -0.040 0.000 0.755 36 A CB 0.346 19.317 19.000 -0.049 0.000 0.978 36 A HN 0.386 nan 8.150 nan 0.000 0.507 37 K N 1.339 121.724 120.400 -0.024 0.000 2.103 37 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 37 K C 0.566 177.153 176.600 -0.021 0.000 1.052 37 K CA 1.440 57.715 56.287 -0.020 0.000 0.945 37 K CB -0.015 32.476 32.500 -0.016 0.000 0.722 37 K HN 0.647 nan 8.250 nan 0.000 0.443 38 K N 0.537 120.924 120.400 -0.022 0.000 2.525 38 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 38 K C -1.697 174.885 176.600 -0.030 0.000 0.934 38 K CA -0.570 55.701 56.287 -0.028 0.000 0.802 38 K CB 1.530 34.019 32.500 -0.018 0.000 1.295 38 K HN -0.000 nan 8.250 nan 0.000 0.433 39 I N 5.736 126.272 120.570 -0.057 0.000 2.410 39 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 39 I C -0.542 175.504 176.117 -0.117 0.000 1.009 39 I CA -0.749 60.513 61.300 -0.064 0.000 1.111 39 I CB 1.553 39.499 38.000 -0.091 0.000 1.262 39 I HN 0.426 nan 8.210 nan 0.000 0.443 40 I N 6.682 127.223 120.570 -0.048 0.000 2.339 40 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 40 I C -0.254 175.855 176.117 -0.014 0.000 0.994 40 I CA -0.889 60.390 61.300 -0.034 0.000 1.191 40 I CB 1.785 39.874 38.000 0.148 0.000 1.343 40 I HN 0.185 nan 8.210 nan 0.000 0.458 41 V N 7.105 126.922 119.914 -0.161 0.000 2.383 41 V HA 0.168 4.288 4.120 -0.000 0.000 0.275 41 V C -0.814 175.406 176.094 0.210 0.000 1.036 41 V CA -0.487 61.785 62.300 -0.046 0.000 0.889 41 V CB 1.078 32.744 31.823 -0.261 0.000 0.985 41 V HN 0.521 nan 8.190 nan 0.000 0.459 42 Y N 5.503 125.890 120.300 0.144 0.000 2.447 42 Y HA 0.621 5.171 4.550 0.000 0.000 0.325 42 Y C 0.181 176.177 175.900 0.160 0.000 0.976 42 Y CA -0.159 58.057 58.100 0.193 0.000 1.280 42 Y CB 1.196 39.748 38.460 0.153 0.000 1.104 42 Y HN 0.755 nan 8.280 nan 0.000 0.486 43 S N 3.811 119.507 115.700 -0.007 0.000 2.638 43 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 43 S C 0.070 174.633 174.600 -0.061 0.000 1.157 43 S CA -1.101 57.114 58.200 0.025 0.000 0.826 43 S CB 2.154 65.418 63.200 0.107 0.000 1.139 43 S HN 0.712 nan 8.310 nan 0.000 0.474 44 R N 0.213 120.704 120.500 -0.015 0.000 2.062 44 R HA 0.153 4.493 4.340 -0.000 0.000 0.226 44 R C -0.151 176.147 176.300 -0.003 0.000 1.125 44 R CA 0.965 57.053 56.100 -0.020 0.000 0.966 44 R CB -0.468 29.837 30.300 0.007 0.000 0.861 44 R HN 0.694 nan 8.270 nan 0.000 0.433 45 D N 1.517 121.926 120.400 0.014 0.000 2.371 45 D HA -0.059 4.581 4.640 -0.000 0.000 0.256 45 D C 0.859 177.160 176.300 0.002 0.000 1.193 45 D CA 0.055 54.062 54.000 0.011 0.000 0.881 45 D CB 0.937 41.749 40.800 0.019 0.000 1.143 45 D HN 0.290 nan 8.370 nan 0.000 0.473 46 E N 4.322 124.516 120.200 -0.009 0.000 2.152 46 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 46 E C 1.737 178.314 176.600 -0.037 0.000 0.983 46 E CA 0.035 56.420 56.400 -0.026 0.000 0.818 46 E CB -0.065 29.623 29.700 -0.020 0.000 0.758 46 E HN 0.380 nan 8.360 nan 0.000 0.467 47 L N 1.851 123.062 121.223 -0.020 0.000 1.976 47 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 47 L C 2.057 178.912 176.870 -0.024 0.000 1.071 47 L CA 2.100 56.929 54.840 -0.019 0.000 0.746 47 L CB -0.666 41.390 42.059 -0.004 0.000 0.890 47 L HN 0.110 nan 8.230 nan 0.000 0.432 48 K N -0.753 119.643 120.400 -0.007 0.000 2.209 48 K HA -0.194 4.125 4.320 -0.000 0.000 0.204 48 K C 2.041 178.621 176.600 -0.033 0.000 1.048 48 K CA 1.236 57.526 56.287 0.006 0.000 0.940 48 K CB -0.025 32.499 32.500 0.040 0.000 0.729 48 K HN 0.510 nan 8.250 nan 0.000 0.451 49 Q N 0.200 119.952 119.800 -0.081 0.000 2.137 49 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 49 Q C 2.265 178.008 176.000 -0.428 0.000 0.960 49 Q CA 1.577 57.232 55.803 -0.246 0.000 0.847 49 Q CB 0.156 28.799 28.738 -0.158 0.000 0.915 49 Q HN 0.353 nan 8.270 nan 0.000 0.448 50 S N 0.458 116.013 115.700 -0.242 0.000 2.368 50 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 50 S C 1.615 176.115 174.600 -0.166 0.000 1.029 50 S CA 1.111 59.183 58.200 -0.213 0.000 0.988 50 S CB -0.271 62.860 63.200 -0.116 0.000 0.838 50 S HN 0.331 nan 8.310 nan 0.000 0.462 51 E N 0.944 121.084 120.200 -0.101 0.000 2.047 51 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 51 E C 2.117 178.715 176.600 -0.004 0.000 0.987 51 E CA 1.373 57.751 56.400 -0.037 0.000 0.799 51 E CB -0.297 29.402 29.700 -0.001 0.000 0.752 51 E HN 0.617 nan 8.360 nan 0.000 0.449 52 M N 0.756 120.349 119.600 -0.010 0.000 2.149 52 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 52 M C 2.151 178.560 176.300 0.181 0.000 1.064 52 M CA 1.671 57.064 55.300 0.155 0.000 1.102 52 M CB 0.016 32.712 32.600 0.160 0.000 1.369 52 M HN 0.098 nan 8.290 nan 0.000 0.408 53 A N -0.013 122.662 122.820 -0.242 0.000 2.066 53 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 53 A C 2.029 179.651 177.584 0.064 0.000 1.157 53 A CA 1.318 53.278 52.037 -0.128 0.000 0.670 53 A CB -0.564 18.153 19.000 -0.472 0.000 0.804 53 A HN 0.628 nan 8.150 nan 0.000 0.453 54 M N -0.440 119.172 119.600 0.019 0.000 2.160 54 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 54 M C 2.200 178.525 176.300 0.041 0.000 1.073 54 M CA 1.739 57.053 55.300 0.023 0.000 1.142 54 M CB -0.315 32.282 32.600 -0.005 0.000 1.358 54 M HN 0.710 nan 8.290 nan 0.000 0.422 55 E N -0.304 119.935 120.200 0.065 0.000 2.274 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 55 E C 0.074 176.560 176.600 -0.190 0.000 0.996 55 E CA 0.867 57.231 56.400 -0.059 0.000 0.840 55 E CB -0.113 29.544 29.700 -0.071 0.000 0.772 55 E HN 0.390 nan 8.360 nan 0.000 0.491 56 F N 1.927 121.921 119.950 0.073 0.000 2.664 56 F HA 0.269 4.795 4.527 -0.000 0.000 0.322 56 F C 0.226 176.082 175.800 0.094 0.000 1.324 56 F CA -0.986 57.068 58.000 0.091 0.000 1.154 56 F CB 0.376 39.464 39.000 0.147 0.000 1.236 56 F HN -0.109 nan 8.300 nan 0.000 0.532 57 N N 2.665 121.457 118.700 0.153 0.000 2.744 57 N HA -0.053 4.687 4.740 -0.000 0.000 0.290 57 N C -0.979 174.592 175.510 0.102 0.000 1.206 57 N CA 0.546 53.666 53.050 0.117 0.000 1.119 57 N CB -0.125 38.395 38.487 0.056 0.000 1.449 57 N HN 0.346 nan 8.380 nan 0.000 0.514 58 D N 1.515 121.997 120.400 0.135 0.000 2.738 58 D HA 0.322 4.962 4.640 -0.000 0.000 0.237 58 D C -1.862 174.480 176.300 0.071 0.000 1.123 58 D CA -1.772 52.284 54.000 0.093 0.000 0.856 58 D CB 2.432 43.297 40.800 0.108 0.000 1.552 58 D HN 0.059 nan 8.370 nan 0.000 0.480 59 P HA -0.093 nan 4.420 nan 0.000 0.216 59 P C 1.018 178.323 177.300 0.008 0.000 1.150 59 P CA 1.112 64.226 63.100 0.024 0.000 0.837 59 P CB 0.191 31.899 31.700 0.014 0.000 0.786 60 R N -1.932 118.570 120.500 0.003 0.000 2.316 60 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 60 R C 0.572 176.844 176.300 -0.047 0.000 1.029 60 R CA 0.515 56.604 56.100 -0.018 0.000 1.018 60 R CB -0.646 29.643 30.300 -0.018 0.000 0.888 60 R HN 0.226 nan 8.270 nan 0.000 0.471 61 M N 1.625 121.202 119.600 -0.039 0.000 2.274 61 M HA 0.296 4.776 4.480 -0.000 0.000 0.344 61 M C -0.131 176.071 176.300 -0.163 0.000 1.161 61 M CA -0.271 54.953 55.300 -0.126 0.000 1.126 61 M CB 1.452 34.029 32.600 -0.038 0.000 1.522 61 M HN -0.010 nan 8.290 nan 0.000 0.461 62 R N 1.746 122.028 120.500 -0.363 0.000 2.535 62 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 62 R C -2.126 173.843 176.300 -0.551 0.000 1.090 62 R CA -0.388 55.520 56.100 -0.319 0.000 0.930 62 R CB 1.567 31.715 30.300 -0.254 0.000 1.223 62 R HN 0.502 nan 8.270 nan 0.000 0.441 63 F N 3.917 123.758 119.950 -0.183 0.000 2.458 63 F HA 0.533 5.060 4.527 0.000 0.000 0.336 63 F C -0.644 175.041 175.800 -0.193 0.000 1.114 63 F CA -0.604 57.328 58.000 -0.113 0.000 0.987 63 F CB 1.486 40.451 39.000 -0.059 0.000 1.130 63 F HN 0.309 nan 8.300 nan 0.000 0.458 64 F N 4.147 124.198 119.950 0.168 0.000 2.445 64 F HA 0.417 4.944 4.527 0.000 0.000 0.348 64 F C -0.291 175.470 175.800 -0.064 0.000 1.125 64 F CA -1.101 56.955 58.000 0.094 0.000 0.983 64 F CB 0.987 40.088 39.000 0.169 0.000 1.198 64 F HN 0.148 nan 8.300 nan 0.000 0.436 65 I N 3.572 124.237 120.570 0.157 0.000 2.505 65 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 65 I C 0.630 176.650 176.117 -0.161 0.000 1.104 65 I CA 0.278 61.573 61.300 -0.008 0.000 1.387 65 I CB -0.065 37.951 38.000 0.027 0.000 1.404 65 I HN 0.652 nan 8.210 nan 0.000 0.528 66 G N 5.781 114.319 108.800 -0.437 0.000 2.576 66 G HA2 0.327 4.287 3.960 -0.000 0.000 0.290 66 G HA3 0.327 4.287 3.960 -0.000 0.000 0.290 66 G C -1.984 172.686 174.900 -0.383 0.000 1.442 66 G CA -0.460 44.297 45.100 -0.572 0.000 0.792 66 G HN 0.427 nan 8.290 nan 0.000 0.491 67 D N -0.034 120.366 120.400 0.000 0.000 2.498 67 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 67 D C 1.678 178.183 176.300 0.341 0.000 1.070 67 D CA -0.399 53.695 54.000 0.158 0.000 0.842 67 D CB 2.312 43.165 40.800 0.088 0.000 1.361 67 D HN 0.451 nan 8.370 nan 0.000 0.484 68 V N 2.554 122.670 119.914 0.337 0.000 3.078 68 V HA -0.038 4.082 4.120 -0.000 0.000 0.265 68 V C 1.779 177.949 176.094 0.127 0.000 1.122 68 V CA 0.962 63.406 62.300 0.240 0.000 1.141 68 V CB -0.688 31.280 31.823 0.242 0.000 0.735 68 V HN 0.436 nan 8.190 nan 0.000 0.498 69 R N 0.595 121.164 120.500 0.115 0.000 2.299 69 R HA 0.113 4.453 4.340 -0.000 0.000 0.197 69 R C 0.551 176.881 176.300 0.051 0.000 0.971 69 R CA 0.503 56.642 56.100 0.064 0.000 1.030 69 R CB -0.061 30.273 30.300 0.056 0.000 0.932 69 R HN 0.480 nan 8.270 nan 0.000 0.477 70 D N 0.914 121.361 120.400 0.079 0.000 2.473 70 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 70 D C 0.683 177.013 176.300 0.049 0.000 1.089 70 D CA -0.249 53.790 54.000 0.064 0.000 0.883 70 D CB 1.329 42.183 40.800 0.090 0.000 1.029 70 D HN -0.066 nan 8.370 nan 0.000 0.517 71 L N 4.403 125.632 121.223 0.009 0.000 2.083 71 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 71 L C 1.797 178.662 176.870 -0.008 0.000 1.083 71 L CA 1.883 56.713 54.840 -0.017 0.000 0.752 71 L CB -0.255 41.782 42.059 -0.037 0.000 0.899 71 L HN 0.295 nan 8.230 nan 0.000 0.433 72 E N -0.346 119.857 120.200 0.004 0.000 2.047 72 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 72 E C 2.354 178.976 176.600 0.036 0.000 0.987 72 E CA 1.104 57.509 56.400 0.009 0.000 0.799 72 E CB -0.184 29.513 29.700 -0.005 0.000 0.752 72 E HN 0.317 nan 8.360 nan 0.000 0.449 73 R N 0.138 120.672 120.500 0.057 0.000 2.081 73 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 73 R C 2.183 178.569 176.300 0.143 0.000 1.131 73 R CA 1.260 57.430 56.100 0.117 0.000 0.960 73 R CB -0.694 29.702 30.300 0.160 0.000 0.856 73 R HN 0.256 nan 8.270 nan 0.000 0.436 74 L N 0.093 121.350 121.223 0.056 0.000 2.046 74 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 74 L C 2.017 178.820 176.870 -0.111 0.000 1.077 74 L CA 2.018 56.771 54.840 -0.146 0.000 0.747 74 L CB -0.560 41.385 42.059 -0.191 0.000 0.896 74 L HN 0.386 nan 8.230 nan 0.000 0.432 75 N N -1.241 117.436 118.700 -0.037 0.000 2.061 75 N HA -0.293 4.447 4.740 -0.000 0.000 0.193 75 N C 1.873 177.385 175.510 0.003 0.000 1.030 75 N CA 1.490 54.528 53.050 -0.019 0.000 0.856 75 N CB -0.224 38.271 38.487 0.013 0.000 1.023 75 N HN 0.233 nan 8.380 nan 0.000 0.424 76 Y N 1.319 121.554 120.300 -0.108 0.000 2.145 76 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 76 Y C 2.272 178.025 175.900 -0.245 0.000 1.145 76 Y CA 1.486 59.509 58.100 -0.128 0.000 1.148 76 Y CB -0.433 37.962 38.460 -0.108 0.000 0.981 76 Y HN 0.037 nan 8.280 nan 0.000 0.507 77 A N -0.614 121.999 122.820 -0.344 0.000 2.016 77 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 77 A C 1.995 179.385 177.584 -0.324 0.000 1.162 77 A CA 1.099 52.722 52.037 -0.690 0.000 0.662 77 A CB -0.860 17.748 19.000 -0.653 0.000 0.812 77 A HN 0.501 nan 8.150 nan 0.000 0.450 78 L N -0.099 120.993 121.223 -0.219 0.000 2.599 78 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 78 L C 0.650 177.462 176.870 -0.097 0.000 1.141 78 L CA -0.217 54.544 54.840 -0.132 0.000 0.877 78 L CB -0.157 41.829 42.059 -0.121 0.000 1.009 78 L HN 0.320 nan 8.230 nan 0.000 0.447 79 E N 1.018 121.140 120.200 -0.130 0.000 2.498 79 E HA 0.141 4.491 4.350 -0.000 0.000 0.252 79 E C 1.143 177.707 176.600 -0.060 0.000 1.025 79 E CA 0.868 57.208 56.400 -0.101 0.000 0.938 79 E CB 0.059 29.664 29.700 -0.159 0.000 0.947 79 E HN 0.298 nan 8.360 nan 0.000 0.478 80 G N 2.993 111.771 108.800 -0.038 0.000 2.143 80 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 80 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 80 G C 0.024 174.915 174.900 -0.015 0.000 0.991 80 G CA 0.151 45.238 45.100 -0.022 0.000 0.689 80 G HN 0.521 nan 8.290 nan 0.000 0.522 81 V N 0.626 120.528 119.914 -0.020 0.000 2.567 81 V HA 0.398 4.518 4.120 -0.000 0.000 0.289 81 V C 0.954 177.036 176.094 -0.020 0.000 1.049 81 V CA 0.014 62.306 62.300 -0.013 0.000 0.969 81 V CB 1.667 33.482 31.823 -0.014 0.000 0.995 81 V HN 0.242 nan 8.190 nan 0.000 0.471 82 D N 2.505 122.894 120.400 -0.018 0.000 2.338 82 D HA 0.244 4.884 4.640 -0.000 0.000 0.224 82 D C 0.344 176.622 176.300 -0.036 0.000 0.967 82 D CA 1.005 54.988 54.000 -0.028 0.000 0.896 82 D CB 0.941 41.727 40.800 -0.024 0.000 1.028 82 D HN 0.367 nan 8.370 nan 0.000 0.493 83 I N 0.607 121.166 120.570 -0.019 0.000 2.509 83 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 83 I C -0.733 175.382 176.117 -0.003 0.000 1.020 83 I CA -0.749 60.541 61.300 -0.017 0.000 1.088 83 I CB 3.032 41.037 38.000 0.008 0.000 1.267 83 I HN -0.034 nan 8.210 nan 0.000 0.430 84 C N 7.724 127.013 119.300 -0.019 0.000 2.396 84 C HA 0.605 5.065 4.460 -0.000 0.000 0.321 84 C C -0.711 174.263 174.990 -0.027 0.000 1.233 84 C CA -0.434 58.580 59.018 -0.007 0.000 1.440 84 C CB 0.362 28.103 27.740 0.001 0.000 2.110 84 C HN 0.548 nan 8.230 nan 0.000 0.473 85 I N 5.848 126.392 120.570 -0.044 0.000 2.330 85 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 85 I C -0.031 176.052 176.117 -0.057 0.000 1.001 85 I CA -0.077 61.142 61.300 -0.135 0.000 1.193 85 I CB 0.823 38.619 38.000 -0.340 0.000 1.345 85 I HN 0.761 nan 8.210 nan 0.000 0.461 86 H N 6.248 125.199 119.070 -0.198 0.000 2.787 86 H HA 0.586 5.142 4.556 -0.000 0.000 0.275 86 H C 0.300 175.513 175.328 -0.191 0.000 1.183 86 H CA -0.279 55.682 56.048 -0.146 0.000 1.290 86 H CB 1.008 30.692 29.762 -0.130 0.000 1.438 86 H HN 0.667 nan 8.280 nan 0.000 0.487 87 A N 3.896 126.480 122.820 -0.394 0.000 2.469 87 A HA 0.529 4.849 4.320 -0.000 0.000 0.245 87 A C 0.966 178.366 177.584 -0.307 0.000 1.221 87 A CA 0.256 52.063 52.037 -0.384 0.000 0.946 87 A CB 0.007 18.864 19.000 -0.239 0.000 1.049 87 A HN 0.711 nan 8.150 nan 0.000 0.529 88 A N 0.486 123.087 122.820 -0.366 0.000 2.450 88 A HA 0.659 4.979 4.320 -0.000 0.000 0.255 88 A C 0.392 177.891 177.584 -0.141 0.000 1.096 88 A CA 0.673 52.623 52.037 -0.145 0.000 0.778 88 A CB -0.167 18.851 19.000 0.030 0.000 1.031 88 A HN 1.911 nan 8.150 nan 0.000 0.494 89 A N 1.777 124.589 122.820 -0.013 0.000 2.522 89 A HA 0.548 4.868 4.320 -0.000 0.000 0.294 89 A C -1.404 176.222 177.584 0.070 0.000 1.001 89 A CA -0.635 51.430 52.037 0.047 0.000 0.642 89 A CB 0.258 19.292 19.000 0.056 0.000 1.326 89 A HN 0.878 nan 8.150 nan 0.000 0.435 90 L N 1.543 122.828 121.223 0.103 0.000 2.276 90 L HA 0.457 4.797 4.340 -0.000 0.000 0.286 90 L C 1.159 178.062 176.870 0.054 0.000 1.024 90 L CA -0.316 54.569 54.840 0.075 0.000 0.826 90 L CB 1.473 43.583 42.059 0.086 0.000 1.211 90 L HN 0.998 nan 8.230 nan 0.000 0.422 91 K N 0.727 121.063 120.400 -0.107 0.000 2.380 91 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 91 K C 0.582 176.824 176.600 -0.596 0.000 1.070 91 K CA -0.340 55.598 56.287 -0.581 0.000 1.040 91 K CB 0.207 32.450 32.500 -0.428 0.000 0.903 91 K HN 0.426 nan 8.250 nan 0.000 0.549 92 H N 1.608 120.501 119.070 -0.296 0.000 3.226 92 H HA 0.013 4.569 4.556 -0.000 0.000 0.260 92 H C 1.084 176.298 175.328 -0.191 0.000 0.967 92 H CA -0.217 55.711 56.048 -0.201 0.000 1.435 92 H CB 0.551 30.257 29.762 -0.093 0.000 1.533 92 H HN -0.057 nan 8.280 nan 0.000 0.525 93 V N 7.812 127.598 119.914 -0.213 0.000 2.255 93 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 93 V C -0.610 175.537 176.094 0.089 0.000 1.051 93 V CA 2.020 64.283 62.300 -0.063 0.000 1.018 93 V CB -1.045 30.734 31.823 -0.073 0.000 0.641 93 V HN 0.822 nan 8.190 nan 0.000 0.445 94 P HA -0.109 nan 4.420 nan 0.000 0.219 94 P C 1.856 179.352 177.300 0.326 0.000 1.150 94 P CA 1.524 64.765 63.100 0.235 0.000 0.814 94 P CB -0.003 31.852 31.700 0.259 0.000 0.787 95 I N 0.020 120.801 120.570 0.352 0.000 2.394 95 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 95 I C 2.489 178.703 176.117 0.163 0.000 1.136 95 I CA 1.196 62.593 61.300 0.162 0.000 1.425 95 I CB -0.602 37.319 38.000 -0.132 0.000 1.079 95 I HN -0.090 nan 8.210 nan 0.000 0.425 96 A N 0.156 123.061 122.820 0.142 0.000 2.015 96 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 96 A C 2.144 179.773 177.584 0.075 0.000 1.163 96 A CA 1.186 53.290 52.037 0.111 0.000 0.646 96 A CB -0.288 18.794 19.000 0.137 0.000 0.806 96 A HN 0.298 nan 8.150 nan 0.000 0.448 97 E N -1.021 119.205 120.200 0.044 0.000 2.204 97 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 97 E C 1.312 177.794 176.600 -0.197 0.000 0.989 97 E CA 1.122 57.462 56.400 -0.102 0.000 0.824 97 E CB -0.268 29.311 29.700 -0.203 0.000 0.756 97 E HN 0.849 nan 8.360 nan 0.000 0.477 98 Y N 0.323 120.634 120.300 0.018 0.000 2.476 98 Y HA 0.134 4.684 4.550 0.000 0.000 0.283 98 Y C 0.946 176.848 175.900 0.005 0.000 1.109 98 Y CA 0.416 58.520 58.100 0.007 0.000 1.246 98 Y CB 0.490 38.948 38.460 -0.004 0.000 1.068 98 Y HN -0.071 nan 8.280 nan 0.000 0.552 99 N N 1.428 120.215 118.700 0.146 0.000 2.818 99 N HA 0.141 4.881 4.740 -0.000 0.000 0.301 99 N C -2.333 173.215 175.510 0.064 0.000 1.821 99 N CA -0.895 52.208 53.050 0.089 0.000 0.930 99 N CB 0.714 39.246 38.487 0.074 0.000 1.263 99 N HN 0.184 nan 8.380 nan 0.000 0.487 100 P HA -0.156 nan 4.420 nan 0.000 0.215 100 P C 1.654 178.974 177.300 0.033 0.000 1.153 100 P CA 0.556 63.677 63.100 0.034 0.000 0.853 100 P CB 0.629 32.336 31.700 0.012 0.000 0.788 101 L N 0.183 121.423 121.223 0.028 0.000 2.141 101 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 101 L C 2.347 179.235 176.870 0.030 0.000 1.094 101 L CA 1.873 56.727 54.840 0.023 0.000 0.763 101 L CB -1.288 40.782 42.059 0.018 0.000 0.908 101 L HN -0.179 nan 8.230 nan 0.000 0.437 102 E N -1.243 118.979 120.200 0.038 0.000 2.072 102 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 102 E C 2.360 178.992 176.600 0.053 0.000 0.985 102 E CA 1.456 57.881 56.400 0.042 0.000 0.801 102 E CB -0.928 28.797 29.700 0.042 0.000 0.750 102 E HN 0.598 nan 8.360 nan 0.000 0.452 103 C N 0.468 119.806 119.300 0.063 0.000 2.440 103 C HA -0.012 4.448 4.460 -0.000 0.000 0.278 103 C C 2.736 177.768 174.990 0.071 0.000 1.295 103 C CA 0.127 59.196 59.018 0.086 0.000 1.738 103 C CB -1.068 26.737 27.740 0.110 0.000 1.987 103 C HN 0.314 nan 8.230 nan 0.000 0.492 104 I N 0.512 121.110 120.570 0.047 0.000 2.252 104 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 104 I C 2.597 178.729 176.117 0.026 0.000 1.102 104 I CA 1.496 62.813 61.300 0.028 0.000 1.385 104 I CB -0.360 37.648 38.000 0.013 0.000 1.064 104 I HN 0.340 nan 8.210 nan 0.000 0.414 105 K N 0.013 120.431 120.400 0.030 0.000 2.026 105 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 105 K C 2.108 178.734 176.600 0.044 0.000 1.048 105 K CA 1.952 58.255 56.287 0.028 0.000 0.929 105 K CB -0.323 32.193 32.500 0.028 0.000 0.713 105 K HN 0.270 nan 8.250 nan 0.000 0.439 106 T N 1.260 115.851 114.554 0.062 0.000 2.701 106 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 106 T C 1.582 176.348 174.700 0.111 0.000 1.040 106 T CA 1.406 63.559 62.100 0.088 0.000 1.147 106 T CB -0.213 68.709 68.868 0.091 0.000 0.865 106 T HN 0.167 nan 8.240 nan 0.000 0.426 107 N N 0.840 119.601 118.700 0.102 0.000 2.173 107 N HA 0.142 4.882 4.740 -0.000 0.000 0.184 107 N C 1.868 177.432 175.510 0.090 0.000 1.025 107 N CA 0.837 53.956 53.050 0.115 0.000 0.852 107 N CB -0.244 38.298 38.487 0.093 0.000 0.998 107 N HN 0.378 nan 8.380 nan 0.000 0.427 108 I N -0.049 120.544 120.570 0.038 0.000 2.385 108 I HA -0.056 4.114 4.170 -0.000 0.000 0.244 108 I C 1.755 177.849 176.117 -0.038 0.000 1.089 108 I CA 0.664 61.959 61.300 -0.008 0.000 1.410 108 I CB -0.131 37.855 38.000 -0.023 0.000 1.117 108 I HN -0.013 nan 8.210 nan 0.000 0.429 109 M N 0.987 120.574 119.600 -0.022 0.000 2.132 109 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 109 M C 2.434 178.709 176.300 -0.042 0.000 1.065 109 M CA 1.675 56.950 55.300 -0.042 0.000 1.122 109 M CB -2.004 30.584 32.600 -0.021 0.000 1.365 109 M HN 0.316 nan 8.290 nan 0.000 0.411 110 G N 0.285 109.094 108.800 0.015 0.000 2.476 110 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 110 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 110 G C 1.689 176.564 174.900 -0.041 0.000 1.164 110 G CA 1.651 46.782 45.100 0.051 0.000 0.768 110 G HN 0.549 nan 8.290 nan 0.000 0.560 111 A N 0.612 123.404 122.820 -0.047 0.000 1.908 111 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 111 A C 2.695 179.992 177.584 -0.477 0.000 1.181 111 A CA 2.579 54.459 52.037 -0.261 0.000 0.627 111 A CB -0.954 17.952 19.000 -0.157 0.000 0.818 111 A HN 0.604 nan 8.150 nan 0.000 0.445 112 S N 0.332 115.834 115.700 -0.330 0.000 2.359 112 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 112 S C 1.932 176.365 174.600 -0.278 0.000 1.035 112 S CA 1.792 59.798 58.200 -0.323 0.000 1.018 112 S CB -0.648 62.423 63.200 -0.215 0.000 0.876 112 S HN 0.631 nan 8.310 nan 0.000 0.448 113 N N 1.222 119.803 118.700 -0.198 0.000 2.084 113 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 113 N C 1.891 177.293 175.510 -0.180 0.000 1.030 113 N CA 1.492 54.448 53.050 -0.156 0.000 0.849 113 N CB -1.103 37.328 38.487 -0.094 0.000 1.012 113 N HN 0.320 nan 8.380 nan 0.000 0.423 114 V N 2.041 121.827 119.914 -0.213 0.000 2.287 114 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 114 V C 2.317 178.326 176.094 -0.142 0.000 1.053 114 V CA 1.286 63.469 62.300 -0.196 0.000 1.027 114 V CB -0.469 31.186 31.823 -0.280 0.000 0.646 114 V HN 0.229 nan 8.190 nan 0.000 0.447 115 I N 0.290 120.702 120.570 -0.263 0.000 2.163 115 I HA -0.274 3.895 4.170 -0.000 0.000 0.243 115 I C 2.586 178.595 176.117 -0.180 0.000 1.085 115 I CA 1.867 63.006 61.300 -0.269 0.000 1.347 115 I CB -0.578 37.035 38.000 -0.645 0.000 1.044 115 I HN 0.416 nan 8.210 nan 0.000 0.408 116 N N 1.475 120.038 118.700 -0.228 0.000 2.043 116 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 116 N C 1.890 177.321 175.510 -0.131 0.000 1.037 116 N CA 2.156 55.085 53.050 -0.203 0.000 0.851 116 N CB -0.092 38.284 38.487 -0.186 0.000 1.027 116 N HN 0.352 nan 8.380 nan 0.000 0.422 117 A N 0.412 123.168 122.820 -0.107 0.000 1.933 117 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 117 A C 2.901 180.457 177.584 -0.046 0.000 1.175 117 A CA 1.379 53.368 52.037 -0.080 0.000 0.628 117 A CB -1.051 17.888 19.000 -0.102 0.000 0.814 117 A HN 0.574 nan 8.150 nan 0.000 0.444 118 C N -0.919 118.376 119.300 -0.009 0.000 2.446 118 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 118 C C 2.650 177.680 174.990 0.066 0.000 1.275 118 C CA 0.998 60.044 59.018 0.046 0.000 1.727 118 C CB -1.414 26.420 27.740 0.157 0.000 2.010 118 C HN 0.640 nan 8.230 nan 0.000 0.486 119 L N 0.972 122.249 121.223 0.090 0.000 2.046 119 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 119 L C 2.799 179.705 176.870 0.059 0.000 1.077 119 L CA 1.523 56.420 54.840 0.095 0.000 0.747 119 L CB -0.778 41.215 42.059 -0.109 0.000 0.896 119 L HN 0.387 nan 8.230 nan 0.000 0.432 120 K N 0.651 121.047 120.400 -0.007 0.000 2.032 120 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 120 K C 1.312 177.921 176.600 0.016 0.000 1.048 120 K CA 1.653 57.941 56.287 0.002 0.000 0.927 120 K CB -0.160 32.323 32.500 -0.027 0.000 0.712 120 K HN 0.359 nan 8.250 nan 0.000 0.441 121 N N 0.831 119.531 118.700 0.001 0.000 2.370 121 N HA 0.027 4.767 4.740 -0.000 0.000 0.198 121 N C -0.037 175.473 175.510 0.001 0.000 1.156 121 N CA 0.780 53.826 53.050 -0.006 0.000 0.839 121 N CB 0.361 38.831 38.487 -0.028 0.000 0.989 121 N HN 0.328 nan 8.380 nan 0.000 0.468 122 A N 0.610 123.444 122.820 0.022 0.000 2.640 122 A HA -0.224 4.096 4.320 -0.000 0.000 0.300 122 A C 0.249 177.825 177.584 -0.013 0.000 1.499 122 A CA 0.196 52.246 52.037 0.022 0.000 0.759 122 A CB -2.297 16.717 19.000 0.023 0.000 1.048 122 A HN 0.198 nan 8.150 nan 0.000 0.450 123 I N 0.410 120.962 120.570 -0.030 0.000 2.813 123 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 123 I C 1.753 177.809 176.117 -0.103 0.000 1.196 123 I CA 1.181 62.444 61.300 -0.062 0.000 1.421 123 I CB 1.062 39.022 38.000 -0.067 0.000 1.365 123 I HN 0.414 nan 8.210 nan 0.000 0.591 124 S N 3.636 119.278 115.700 -0.097 0.000 2.348 124 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 124 S C 0.236 174.733 174.600 -0.172 0.000 1.033 124 S CA 0.700 58.833 58.200 -0.112 0.000 0.974 124 S CB -0.042 63.112 63.200 -0.077 0.000 0.868 124 S HN 0.743 nan 8.310 nan 0.000 0.459 125 Q N 0.151 119.852 119.800 -0.164 0.000 2.359 125 Q HA 0.717 5.057 4.340 -0.000 0.000 0.274 125 Q C -1.748 174.146 176.000 -0.177 0.000 1.074 125 Q CA -0.738 54.949 55.803 -0.194 0.000 0.810 125 Q CB 2.246 30.910 28.738 -0.123 0.000 1.342 125 Q HN 0.037 nan 8.270 nan 0.000 0.427 126 V N 2.769 122.558 119.914 -0.208 0.000 2.709 126 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 126 V C -0.693 175.364 176.094 -0.062 0.000 1.062 126 V CA -0.606 61.638 62.300 -0.092 0.000 0.901 126 V CB 1.999 33.848 31.823 0.043 0.000 1.003 126 V HN 0.743 nan 8.190 nan 0.000 0.425 127 I N 3.289 123.795 120.570 -0.106 0.000 2.466 127 I HA 0.751 4.921 4.170 -0.000 0.000 0.289 127 I C 0.038 175.982 176.117 -0.289 0.000 1.026 127 I CA -0.582 60.622 61.300 -0.160 0.000 1.078 127 I CB 2.048 39.971 38.000 -0.128 0.000 1.249 127 I HN 0.732 nan 8.210 nan 0.000 0.429 128 A N 7.412 129.946 122.820 -0.475 0.000 2.317 128 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 128 A C -0.721 176.615 177.584 -0.414 0.000 1.178 128 A CA -0.550 51.127 52.037 -0.600 0.000 0.817 128 A CB 0.884 19.028 19.000 -1.426 0.000 1.189 128 A HN 0.691 nan 8.150 nan 0.000 0.489 129 L N 2.392 123.377 121.223 -0.397 0.000 2.313 129 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 129 L C 1.008 177.680 176.870 -0.331 0.000 1.092 129 L CA -0.106 54.480 54.840 -0.423 0.000 0.831 129 L CB 1.250 42.981 42.059 -0.546 0.000 1.159 129 L HN 0.848 nan 8.230 nan 0.000 0.442 130 S N 2.066 117.569 115.700 -0.329 0.000 2.505 130 S HA 0.645 5.115 4.470 -0.000 0.000 0.273 130 S C -0.193 174.234 174.600 -0.289 0.000 1.123 130 S CA -0.175 57.873 58.200 -0.254 0.000 1.006 130 S CB 1.723 64.803 63.200 -0.199 0.000 1.243 130 S HN 0.716 nan 8.310 nan 0.000 0.498 131 T N -0.705 113.707 114.554 -0.236 0.000 2.831 131 T HA 0.227 4.577 4.350 -0.000 0.000 0.333 131 T C -0.502 174.110 174.700 -0.147 0.000 1.684 131 T CA 0.060 62.050 62.100 -0.183 0.000 1.049 131 T CB 0.648 69.476 68.868 -0.066 0.000 1.518 131 T HN 0.694 nan 8.240 nan 0.000 0.491 132 D N 2.000 122.335 120.400 -0.109 0.000 2.218 132 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 132 D C 1.224 177.491 176.300 -0.055 0.000 0.976 132 D CA 0.903 54.849 54.000 -0.090 0.000 0.853 132 D CB 0.045 40.820 40.800 -0.042 0.000 0.939 132 D HN 0.609 nan 8.370 nan 0.000 0.481 133 K N 0.239 120.617 120.400 -0.037 0.000 2.504 133 K HA 0.118 4.437 4.320 -0.000 0.000 0.195 133 K C 1.678 178.212 176.600 -0.110 0.000 1.036 133 K CA 0.658 56.928 56.287 -0.029 0.000 0.984 133 K CB 0.133 32.685 32.500 0.086 0.000 0.788 133 K HN 0.171 nan 8.250 nan 0.000 0.488 134 A N 0.742 123.473 122.820 -0.148 0.000 2.275 134 A HA 0.308 4.628 4.320 -0.000 0.000 0.212 134 A C 0.625 178.145 177.584 -0.108 0.000 1.201 134 A CA -0.094 51.847 52.037 -0.160 0.000 0.843 134 A CB 0.269 19.158 19.000 -0.185 0.000 0.873 134 A HN 0.175 nan 8.150 nan 0.000 0.492 135 A N 0.533 123.301 122.820 -0.087 0.000 2.249 135 A HA 0.525 4.845 4.320 -0.000 0.000 0.314 135 A C 0.275 177.827 177.584 -0.054 0.000 1.290 135 A CA -0.653 51.342 52.037 -0.070 0.000 0.893 135 A CB -0.086 18.872 19.000 -0.070 0.000 1.165 135 A HN 0.352 nan 8.150 nan 0.000 0.530 136 N N 0.807 119.477 118.700 -0.050 0.000 2.716 136 N HA -0.111 4.629 4.740 -0.000 0.000 0.250 136 N C -2.253 173.233 175.510 -0.041 0.000 1.033 136 N CA 1.160 54.185 53.050 -0.041 0.000 0.727 136 N CB -1.438 37.029 38.487 -0.035 0.000 0.950 136 N HN 0.640 nan 8.380 nan 0.000 0.541 137 P HA -0.005 nan 4.420 nan 0.000 0.269 137 P C 1.170 178.448 177.300 -0.037 0.000 1.211 137 P CA 0.179 63.250 63.100 -0.049 0.000 0.781 137 P CB 0.603 32.260 31.700 -0.070 0.000 0.877 138 I N -1.757 118.796 120.570 -0.028 0.000 4.228 138 I HA 0.154 4.324 4.170 -0.000 0.000 0.298 138 I C 0.397 176.504 176.117 -0.017 0.000 1.206 138 I CA -0.338 60.948 61.300 -0.024 0.000 1.322 138 I CB -0.480 37.505 38.000 -0.025 0.000 1.411 138 I HN 0.152 nan 8.210 nan 0.000 0.454 139 N N 2.082 120.782 118.700 -0.000 0.000 2.493 139 N HA 0.170 4.910 4.740 -0.000 0.000 0.275 139 N C 0.656 176.180 175.510 0.024 0.000 1.186 139 N CA -0.648 52.414 53.050 0.020 0.000 0.978 139 N CB 1.259 39.780 38.487 0.057 0.000 1.184 139 N HN 0.228 nan 8.380 nan 0.000 0.487 140 L N 0.667 121.910 121.223 0.033 0.000 2.013 140 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 140 L C 2.007 178.912 176.870 0.059 0.000 1.073 140 L CA 1.725 56.585 54.840 0.032 0.000 0.753 140 L CB -1.051 41.029 42.059 0.035 0.000 0.890 140 L HN 0.751 nan 8.230 nan 0.000 0.432 141 Y N 0.459 120.752 120.300 -0.011 0.000 2.081 141 Y HA -0.219 4.331 4.550 0.000 0.000 0.280 141 Y C 2.282 178.171 175.900 -0.018 0.000 1.163 141 Y CA 2.033 60.129 58.100 -0.007 0.000 1.135 141 Y CB -1.163 37.294 38.460 -0.005 0.000 0.970 141 Y HN 0.200 nan 8.280 nan 0.000 0.498 142 G N -0.232 108.416 108.800 -0.252 0.000 2.442 142 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 142 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 142 G C 1.814 176.570 174.900 -0.240 0.000 1.141 142 G CA 1.210 46.105 45.100 -0.342 0.000 0.763 142 G HN 0.702 nan 8.290 nan 0.000 0.554 143 A N 0.865 123.603 122.820 -0.137 0.000 1.898 143 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 143 A C 2.686 180.205 177.584 -0.108 0.000 1.181 143 A CA 2.788 54.766 52.037 -0.098 0.000 0.620 143 A CB -1.192 17.774 19.000 -0.057 0.000 0.819 143 A HN 0.566 nan 8.150 nan 0.000 0.442 144 T N -1.991 112.496 114.554 -0.112 0.000 2.746 144 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 144 T C 1.810 176.440 174.700 -0.117 0.000 1.039 144 T CA 1.546 63.595 62.100 -0.085 0.000 1.142 144 T CB -0.279 68.566 68.868 -0.037 0.000 0.866 144 T HN 0.304 nan 8.240 nan 0.000 0.444 145 K N 0.915 121.172 120.400 -0.238 0.000 2.148 145 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 145 K C 2.250 178.769 176.600 -0.136 0.000 1.050 145 K CA 0.685 56.839 56.287 -0.223 0.000 0.942 145 K CB -0.886 31.361 32.500 -0.421 0.000 0.724 145 K HN 0.364 nan 8.250 nan 0.000 0.446 146 L N 1.134 122.272 121.223 -0.142 0.000 2.046 146 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 146 L C 2.097 178.932 176.870 -0.058 0.000 1.077 146 L CA 1.666 56.450 54.840 -0.094 0.000 0.747 146 L CB -0.766 41.239 42.059 -0.091 0.000 0.896 146 L HN 0.086 nan 8.230 nan 0.000 0.432 147 C N -1.340 117.925 119.300 -0.059 0.000 2.440 147 C HA -0.102 4.357 4.460 -0.000 0.000 0.278 147 C C 3.150 178.121 174.990 -0.031 0.000 1.295 147 C CA 1.029 60.019 59.018 -0.048 0.000 1.738 147 C CB -1.023 26.686 27.740 -0.052 0.000 1.987 147 C HN 0.740 nan 8.230 nan 0.000 0.492 148 S N 1.059 116.759 115.700 0.000 0.000 2.343 148 S HA -0.189 4.281 4.470 -0.000 0.000 0.219 148 S C 1.509 176.226 174.600 0.196 0.000 1.033 148 S CA 2.134 60.391 58.200 0.095 0.000 1.014 148 S CB -0.479 62.818 63.200 0.161 0.000 0.915 148 S HN 0.552 nan 8.310 nan 0.000 0.435 149 D N 1.403 121.879 120.400 0.127 0.000 2.126 149 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 149 D C 2.129 178.494 176.300 0.108 0.000 1.001 149 D CA 1.144 55.213 54.000 0.116 0.000 0.841 149 D CB -0.344 40.460 40.800 0.006 0.000 0.949 149 D HN 0.321 nan 8.370 nan 0.000 0.446 150 K N 0.404 120.824 120.400 0.033 0.000 2.020 150 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 150 K C 2.480 179.069 176.600 -0.018 0.000 1.050 150 K CA 0.550 56.840 56.287 0.004 0.000 0.929 150 K CB -0.861 31.623 32.500 -0.025 0.000 0.714 150 K HN 0.276 nan 8.250 nan 0.000 0.443 151 L N -0.413 120.760 121.223 -0.083 0.000 2.012 151 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 151 L C 2.528 179.226 176.870 -0.287 0.000 1.073 151 L CA 1.389 56.091 54.840 -0.228 0.000 0.748 151 L CB -0.528 41.307 42.059 -0.373 0.000 0.891 151 L HN 0.017 nan 8.230 nan 0.000 0.431 152 F N -0.792 119.066 119.950 -0.154 0.000 2.134 152 F HA -0.199 4.327 4.527 -0.000 0.000 0.299 152 F C 2.378 178.133 175.800 -0.074 0.000 1.097 152 F CA 1.236 59.135 58.000 -0.168 0.000 1.264 152 F CB -0.780 38.192 39.000 -0.046 0.000 1.001 152 F HN -0.214 nan 8.300 nan 0.000 0.479 153 V N -1.155 118.866 119.914 0.179 0.000 2.358 153 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 153 V C 2.476 178.722 176.094 0.253 0.000 1.047 153 V CA 1.996 64.420 62.300 0.207 0.000 1.035 153 V CB -0.852 31.063 31.823 0.154 0.000 0.658 153 V HN 0.438 nan 8.190 nan 0.000 0.452 154 S N 0.347 116.126 115.700 0.132 0.000 2.423 154 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 154 S C 2.070 176.712 174.600 0.070 0.000 1.014 154 S CA 1.245 59.533 58.200 0.147 0.000 0.965 154 S CB -0.302 62.916 63.200 0.030 0.000 0.785 154 S HN 0.581 nan 8.310 nan 0.000 0.495 155 A N 2.055 124.789 122.820 -0.144 0.000 2.131 155 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 155 A C 1.947 179.504 177.584 -0.045 0.000 1.158 155 A CA 1.490 53.309 52.037 -0.363 0.000 0.665 155 A CB -0.733 17.556 19.000 -1.186 0.000 0.795 155 A HN 0.689 nan 8.150 nan 0.000 0.460 156 N N 0.294 119.035 118.700 0.068 0.000 2.459 156 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 156 N C 0.867 176.315 175.510 -0.103 0.000 1.046 156 N CA 0.595 53.630 53.050 -0.025 0.000 0.904 156 N CB -0.247 37.950 38.487 -0.484 0.000 0.964 156 N HN 0.414 nan 8.380 nan 0.000 0.444 157 N N 0.418 119.175 118.700 0.095 0.000 2.515 157 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 157 N C -0.060 175.551 175.510 0.168 0.000 1.109 157 N CA -0.016 53.152 53.050 0.197 0.000 0.903 157 N CB -0.104 38.567 38.487 0.306 0.000 0.969 157 N HN 0.135 nan 8.380 nan 0.000 0.450 158 F N 1.796 121.769 119.950 0.038 0.000 2.429 158 F HA 0.252 4.779 4.527 -0.000 0.000 0.348 158 F C 0.005 175.829 175.800 0.040 0.000 1.109 158 F CA -0.099 57.923 58.000 0.035 0.000 1.232 158 F CB 0.553 39.574 39.000 0.035 0.000 1.157 158 F HN -0.282 nan 8.300 nan 0.000 0.564 159 K N 3.765 123.610 120.400 -0.925 0.000 2.523 159 K HA 0.681 5.001 4.320 -0.000 0.000 0.257 159 K C -0.585 175.514 176.600 -0.836 0.000 0.932 159 K CA -0.872 55.007 56.287 -0.680 0.000 0.812 159 K CB 2.175 34.501 32.500 -0.291 0.000 1.326 159 K HN 0.863 nan 8.250 nan 0.000 0.433 160 G N -0.364 108.139 108.800 -0.495 0.000 2.793 160 G HA2 0.137 4.097 3.960 -0.000 0.000 0.248 160 G HA3 0.137 4.097 3.960 -0.000 0.000 0.248 160 G C 0.377 175.194 174.900 -0.139 0.000 1.198 160 G CA -0.097 44.824 45.100 -0.297 0.000 0.865 160 G HN 0.475 nan 8.290 nan 0.000 0.534 161 S N -1.284 114.375 115.700 -0.068 0.000 2.474 161 S HA 0.231 4.701 4.470 -0.000 0.000 0.235 161 S C 1.002 175.584 174.600 -0.030 0.000 0.997 161 S CA 1.442 59.620 58.200 -0.038 0.000 0.949 161 S CB -0.095 63.097 63.200 -0.013 0.000 0.766 161 S HN 1.165 nan 8.310 nan 0.000 0.517 162 S N -0.102 115.583 115.700 -0.026 0.000 2.541 162 S HA 0.598 5.068 4.470 -0.000 0.000 0.280 162 S C -1.370 173.224 174.600 -0.010 0.000 1.112 162 S CA -0.678 57.516 58.200 -0.010 0.000 0.925 162 S CB 1.953 65.163 63.200 0.016 0.000 1.067 162 S HN 0.434 nan 8.310 nan 0.000 0.479 163 Q N 1.406 121.196 119.800 -0.018 0.000 2.257 163 Q HA 0.719 5.059 4.340 -0.000 0.000 0.262 163 Q C -1.269 174.718 176.000 -0.022 0.000 0.997 163 Q CA -0.171 55.624 55.803 -0.013 0.000 0.873 163 Q CB 1.852 30.568 28.738 -0.037 0.000 1.312 163 Q HN 0.644 nan 8.270 nan 0.000 0.450 164 T N 3.152 117.692 114.554 -0.023 0.000 2.881 164 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 164 T C -1.168 173.298 174.700 -0.389 0.000 1.000 164 T CA -0.708 61.258 62.100 -0.223 0.000 0.978 164 T CB 1.265 69.976 68.868 -0.261 0.000 0.997 164 T HN 0.554 nan 8.240 nan 0.000 0.443 165 Q N 2.111 121.657 119.800 -0.423 0.000 2.278 165 Q HA 0.508 4.848 4.340 -0.000 0.000 0.257 165 Q C -1.202 174.522 176.000 -0.460 0.000 0.928 165 Q CA -0.382 55.242 55.803 -0.299 0.000 0.932 165 Q CB 1.144 29.805 28.738 -0.129 0.000 1.221 165 Q HN 0.535 nan 8.270 nan 0.000 0.434 166 F N 0.811 120.787 119.950 0.045 0.000 2.427 166 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 166 F C 0.195 176.032 175.800 0.062 0.000 1.125 166 F CA -0.482 57.569 58.000 0.085 0.000 0.989 166 F CB 1.800 40.904 39.000 0.174 0.000 1.165 166 F HN 0.351 nan 8.300 nan 0.000 0.442 167 S N 1.498 117.294 115.700 0.160 0.000 2.671 167 S HA 0.856 5.326 4.470 -0.000 0.000 0.299 167 S C -0.991 173.602 174.600 -0.012 0.000 1.116 167 S CA -0.816 57.437 58.200 0.089 0.000 0.912 167 S CB 2.480 65.781 63.200 0.169 0.000 1.130 167 S HN 0.235 nan 8.310 nan 0.000 0.501 168 V N 1.446 121.340 119.914 -0.033 0.000 2.735 168 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 168 V C -0.911 175.182 176.094 -0.001 0.000 1.061 168 V CA -0.673 61.571 62.300 -0.093 0.000 0.913 168 V CB 1.925 33.691 31.823 -0.094 0.000 1.005 168 V HN 0.639 nan 8.190 nan 0.000 0.428 169 V N 4.561 124.442 119.914 -0.054 0.000 2.384 169 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 169 V C -0.043 175.976 176.094 -0.126 0.000 1.020 169 V CA -0.598 61.732 62.300 0.049 0.000 0.850 169 V CB 1.658 33.513 31.823 0.053 0.000 0.987 169 V HN 0.867 nan 8.190 nan 0.000 0.436 170 R N 5.026 125.518 120.500 -0.013 0.000 2.439 170 R HA 0.661 5.001 4.340 -0.000 0.000 0.310 170 R C -1.801 174.434 176.300 -0.109 0.000 0.955 170 R CA -0.391 55.601 56.100 -0.180 0.000 0.853 170 R CB 1.603 31.842 30.300 -0.103 0.000 1.171 170 R HN 0.756 nan 8.270 nan 0.000 0.449 171 Y N 0.508 120.768 120.300 -0.067 0.000 2.638 171 Y HA 0.675 5.225 4.550 -0.000 0.000 0.335 171 Y C -0.115 175.693 175.900 -0.153 0.000 1.155 171 Y CA -1.088 56.923 58.100 -0.147 0.000 1.046 171 Y CB 0.422 38.829 38.460 -0.089 0.000 1.303 171 Y HN 0.578 nan 8.280 nan 0.000 0.460 172 G N 0.353 109.194 108.800 0.068 0.000 2.494 172 G HA2 0.168 4.128 3.960 -0.000 0.000 0.270 172 G HA3 0.168 4.128 3.960 -0.000 0.000 0.270 172 G C -0.478 174.437 174.900 0.026 0.000 1.423 172 G CA -1.207 43.904 45.100 0.020 0.000 1.055 172 G HN 0.802 nan 8.290 nan 0.000 0.536 173 N N -1.015 117.553 118.700 -0.221 0.000 2.232 173 N HA -0.018 4.722 4.740 -0.000 0.000 0.251 173 N C -0.621 174.879 175.510 -0.016 0.000 1.242 173 N CA 0.248 53.121 53.050 -0.295 0.000 0.837 173 N CB 0.933 38.795 38.487 -1.042 0.000 1.079 173 N HN 0.029 nan 8.380 nan 0.000 0.461 174 V N 3.566 123.565 119.914 0.143 0.000 2.333 174 V HA 0.073 4.193 4.120 -0.000 0.000 0.274 174 V C 0.477 176.767 176.094 0.326 0.000 1.028 174 V CA -0.714 61.716 62.300 0.217 0.000 0.851 174 V CB 1.441 33.381 31.823 0.194 0.000 1.000 174 V HN 0.359 nan 8.190 nan 0.000 0.456 175 V N 4.818 124.963 119.914 0.385 0.000 2.625 175 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 175 V C 1.490 177.678 176.094 0.158 0.000 1.055 175 V CA 1.171 63.630 62.300 0.266 0.000 1.209 175 V CB -0.060 31.832 31.823 0.116 0.000 0.877 175 V HN 1.311 nan 8.190 nan 0.000 0.489 176 G N 4.207 113.079 108.800 0.120 0.000 2.386 176 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.295 176 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.295 176 G C 0.283 175.253 174.900 0.117 0.000 0.979 176 G CA 0.376 45.535 45.100 0.097 0.000 1.193 176 G HN 1.398 nan 8.290 nan 0.000 0.508 177 S N -0.716 115.067 115.700 0.138 0.000 2.669 177 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 177 S C 0.685 175.351 174.600 0.110 0.000 1.225 177 S CA -0.652 57.626 58.200 0.131 0.000 0.991 177 S CB 1.317 64.600 63.200 0.138 0.000 0.987 177 S HN 0.645 nan 8.310 nan 0.000 0.552 178 R N 0.624 121.188 120.500 0.105 0.000 2.633 178 R HA 0.261 4.601 4.340 -0.000 0.000 0.357 178 R C 1.025 177.373 176.300 0.081 0.000 0.923 178 R CA 1.184 57.340 56.100 0.094 0.000 1.046 178 R CB -1.326 29.030 30.300 0.093 0.000 0.924 178 R HN 1.250 nan 8.270 nan 0.000 0.413 179 G N 3.205 112.058 108.800 0.088 0.000 2.392 179 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.290 179 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.290 179 G C -0.021 174.907 174.900 0.047 0.000 1.032 179 G CA 0.317 45.464 45.100 0.078 0.000 1.269 179 G HN 0.727 nan 8.290 nan 0.000 0.511 180 S N -1.386 114.358 115.700 0.073 0.000 2.702 180 S HA 0.729 5.199 4.470 -0.000 0.000 0.272 180 S C 1.375 176.015 174.600 0.067 0.000 1.068 180 S CA 0.313 58.547 58.200 0.057 0.000 0.964 180 S CB 1.621 64.888 63.200 0.112 0.000 1.307 180 S HN 1.262 nan 8.310 nan 0.000 0.567 181 V N 0.442 120.393 119.914 0.062 0.000 2.341 181 V HA 0.009 4.129 4.120 -0.000 0.000 0.240 181 V C 2.261 178.294 176.094 -0.102 0.000 1.035 181 V CA 1.612 63.895 62.300 -0.028 0.000 1.033 181 V CB -0.704 31.039 31.823 -0.134 0.000 0.678 181 V HN 0.674 nan 8.190 nan 0.000 0.464 182 V N 2.480 122.306 119.914 -0.147 0.000 2.250 182 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 182 V C 0.299 176.422 176.094 0.048 0.000 1.060 182 V CA 2.979 65.194 62.300 -0.142 0.000 1.030 182 V CB -2.344 29.384 31.823 -0.160 0.000 0.643 182 V HN 0.603 nan 8.190 nan 0.000 0.445 183 P HA -0.199 nan 4.420 nan 0.000 0.220 183 P C 1.700 179.127 177.300 0.211 0.000 1.148 183 P CA 1.571 64.750 63.100 0.132 0.000 0.803 183 P CB -0.145 31.630 31.700 0.125 0.000 0.782 184 F N 0.249 120.269 119.950 0.116 0.000 2.206 184 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 184 F C 1.610 177.594 175.800 0.307 0.000 1.090 184 F CA 0.654 58.764 58.000 0.184 0.000 1.323 184 F CB -0.787 38.330 39.000 0.195 0.000 1.028 184 F HN -0.310 nan 8.300 nan 0.000 0.492 185 F N 1.131 121.076 119.950 -0.009 0.000 2.772 185 F HA 0.012 4.539 4.527 -0.000 0.000 0.301 185 F C 1.554 177.282 175.800 -0.120 0.000 1.250 185 F CA 0.209 58.144 58.000 -0.110 0.000 1.441 185 F CB -0.848 38.146 39.000 -0.010 0.000 1.112 185 F HN -0.016 nan 8.300 nan 0.000 0.563 186 K N -0.284 120.140 120.400 0.040 0.000 2.354 186 K HA 0.132 4.452 4.320 -0.000 0.000 0.210 186 K C 1.785 178.345 176.600 -0.067 0.000 1.184 186 K CA 0.227 56.514 56.287 -0.000 0.000 0.880 186 K CB -0.342 32.180 32.500 0.037 0.000 1.328 186 K HN 0.081 nan 8.250 nan 0.000 0.466 187 K N 1.500 121.853 120.400 -0.079 0.000 2.362 187 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 187 K C 1.998 178.484 176.600 -0.188 0.000 1.045 187 K CA 0.814 57.044 56.287 -0.094 0.000 0.936 187 K CB -0.134 32.347 32.500 -0.032 0.000 0.747 187 K HN 0.033 nan 8.250 nan 0.000 0.467 188 L N -0.311 120.727 121.223 -0.308 0.000 2.127 188 L HA -0.094 4.246 4.340 -0.000 0.000 0.203 188 L C 2.177 178.931 176.870 -0.193 0.000 1.080 188 L CA 0.447 55.094 54.840 -0.322 0.000 0.768 188 L CB -0.302 41.467 42.059 -0.482 0.000 0.924 188 L HN -0.060 nan 8.230 nan 0.000 0.444 189 V N 0.041 119.861 119.914 -0.157 0.000 2.295 189 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 189 V C 2.483 178.532 176.094 -0.076 0.000 1.049 189 V CA 2.003 64.241 62.300 -0.103 0.000 1.024 189 V CB -0.613 31.167 31.823 -0.071 0.000 0.648 189 V HN 0.542 nan 8.190 nan 0.000 0.447 190 Q N 0.628 120.388 119.800 -0.067 0.000 2.124 190 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 190 Q C 1.890 177.862 176.000 -0.047 0.000 0.977 190 Q CA 1.988 57.764 55.803 -0.045 0.000 0.850 190 Q CB -0.306 28.413 28.738 -0.032 0.000 0.901 190 Q HN 0.674 nan 8.270 nan 0.000 0.429 191 N N 0.454 119.115 118.700 -0.065 0.000 2.680 191 N HA -0.116 4.624 4.740 -0.000 0.000 0.197 191 N C -0.322 175.157 175.510 -0.052 0.000 1.288 191 N CA 0.510 53.526 53.050 -0.056 0.000 0.924 191 N CB 0.064 38.505 38.487 -0.077 0.000 1.025 191 N HN 0.134 nan 8.380 nan 0.000 0.447 192 K N -2.571 117.797 120.400 -0.052 0.000 3.185 192 K HA -0.233 4.087 4.320 -0.000 0.000 0.298 192 K C -0.301 176.267 176.600 -0.053 0.000 1.178 192 K CA 0.957 57.217 56.287 -0.045 0.000 0.882 192 K CB -2.428 30.053 32.500 -0.032 0.000 1.218 192 K HN 0.383 nan 8.250 nan 0.000 0.454 193 A N 1.401 124.179 122.820 -0.071 0.000 2.388 193 A HA 0.437 4.756 4.320 -0.000 0.000 0.257 193 A C 0.701 178.232 177.584 -0.088 0.000 1.095 193 A CA 0.312 52.303 52.037 -0.077 0.000 0.791 193 A CB 0.432 19.375 19.000 -0.094 0.000 1.029 193 A HN 0.405 nan 8.150 nan 0.000 0.489 194 S N 1.429 117.085 115.700 -0.073 0.000 2.080 194 S HA 0.532 5.001 4.470 -0.000 0.000 0.162 194 S C -0.755 173.800 174.600 -0.075 0.000 1.618 194 S CA -0.291 57.864 58.200 -0.075 0.000 1.200 194 S CB -0.562 62.606 63.200 -0.053 0.000 1.135 194 S HN 0.866 nan 8.310 nan 0.000 0.455 195 E N 1.560 121.699 120.200 -0.103 0.000 2.651 195 E HA 0.219 4.569 4.350 -0.000 0.000 0.360 195 E C -1.399 175.116 176.600 -0.142 0.000 0.932 195 E CA -0.823 55.522 56.400 -0.092 0.000 0.761 195 E CB 0.331 29.998 29.700 -0.055 0.000 1.462 195 E HN 0.277 nan 8.360 nan 0.000 0.392 196 I N 4.111 124.575 120.570 -0.177 0.000 2.337 196 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 196 I C -2.011 174.032 176.117 -0.124 0.000 1.046 196 I CA -2.734 58.389 61.300 -0.294 0.000 1.324 196 I CB 0.498 38.261 38.000 -0.395 0.000 1.409 196 I HN 0.445 nan 8.210 nan 0.000 0.494 197 P HA 0.286 nan 4.420 nan 0.000 0.280 197 P C -0.612 176.816 177.300 0.213 0.000 1.300 197 P CA -0.186 62.984 63.100 0.117 0.000 0.785 197 P CB 1.218 33.041 31.700 0.205 0.000 0.874 198 I N 3.606 124.271 120.570 0.159 0.000 2.822 198 I HA 0.274 4.444 4.170 -0.000 0.000 0.312 198 I C 1.832 178.026 176.117 0.129 0.000 1.011 198 I CA -0.639 60.768 61.300 0.180 0.000 1.105 198 I CB 1.529 39.615 38.000 0.143 0.000 1.291 198 I HN 0.325 nan 8.210 nan 0.000 0.474 199 T N -2.276 112.348 114.554 0.116 0.000 3.026 199 T HA 0.175 4.525 4.350 -0.000 0.000 0.245 199 T C 0.228 174.961 174.700 0.056 0.000 1.004 199 T CA 0.096 62.242 62.100 0.076 0.000 1.069 199 T CB 0.771 69.677 68.868 0.064 0.000 1.005 199 T HN 0.619 nan 8.240 nan 0.000 0.472 200 D N 0.343 120.782 120.400 0.064 0.000 2.625 200 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 200 D C 0.921 177.262 176.300 0.068 0.000 1.230 200 D CA -0.319 53.710 54.000 0.048 0.000 0.784 200 D CB 1.551 42.362 40.800 0.017 0.000 1.936 200 D HN 0.301 nan 8.370 nan 0.000 0.522 201 I N 1.240 121.850 120.570 0.067 0.000 2.479 201 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 201 I C 1.619 177.795 176.117 0.098 0.000 1.165 201 I CA 0.979 62.326 61.300 0.078 0.000 1.422 201 I CB -0.075 37.960 38.000 0.059 0.000 1.087 201 I HN 0.152 nan 8.210 nan 0.000 0.441 202 R N 0.064 120.623 120.500 0.098 0.000 2.161 202 R HA 0.168 4.508 4.340 -0.000 0.000 0.213 202 R C 0.837 177.276 176.300 0.231 0.000 1.055 202 R CA -0.070 56.127 56.100 0.162 0.000 0.996 202 R CB -0.211 30.163 30.300 0.123 0.000 0.901 202 R HN 0.248 nan 8.270 nan 0.000 0.456 203 M N 1.417 121.090 119.600 0.121 0.000 2.207 203 M HA -0.124 4.356 4.480 -0.000 0.000 0.392 203 M C -0.643 175.801 176.300 0.239 0.000 1.286 203 M CA 1.325 56.696 55.300 0.119 0.000 0.828 203 M CB 0.271 32.929 32.600 0.098 0.000 1.903 203 M HN -0.040 nan 8.290 nan 0.000 0.499 204 T N 6.234 120.954 114.554 0.275 0.000 2.923 204 T HA 0.786 5.136 4.350 -0.000 0.000 0.311 204 T C -0.881 173.846 174.700 0.044 0.000 1.183 204 T CA -1.049 61.203 62.100 0.252 0.000 1.020 204 T CB 1.745 70.798 68.868 0.307 0.000 1.165 204 T HN 0.570 nan 8.240 nan 0.000 0.482 205 R N 0.820 121.259 120.500 -0.101 0.000 2.734 205 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 205 R C -1.501 174.429 176.300 -0.616 0.000 1.021 205 R CA -0.809 55.051 56.100 -0.399 0.000 0.893 205 R CB 1.296 31.272 30.300 -0.540 0.000 1.244 205 R HN 0.531 nan 8.270 nan 0.000 0.464 206 F N 0.129 119.750 119.950 -0.548 0.000 2.375 206 F HA 0.369 4.896 4.527 -0.000 0.000 0.333 206 F C 0.014 175.431 175.800 -0.638 0.000 1.104 206 F CA 0.073 57.805 58.000 -0.447 0.000 1.149 206 F CB 0.896 39.691 39.000 -0.342 0.000 1.190 206 F HN 0.259 nan 8.300 nan 0.000 0.533 207 W N 5.112 126.480 121.300 0.115 0.000 2.715 207 W HA 0.654 5.314 4.660 -0.000 0.000 0.331 207 W C -0.932 175.601 176.519 0.024 0.000 1.031 207 W CA -0.455 56.923 57.345 0.056 0.000 1.237 207 W CB 1.580 31.057 29.460 0.027 0.000 1.378 207 W HN 0.226 nan 8.180 nan 0.000 0.454 208 I N 2.927 123.616 120.570 0.198 0.000 2.785 208 I HA 0.562 4.732 4.170 -0.000 0.000 0.302 208 I C 0.174 176.323 176.117 0.053 0.000 1.069 208 I CA -0.692 60.632 61.300 0.040 0.000 1.045 208 I CB 2.077 39.974 38.000 -0.172 0.000 1.236 208 I HN 0.397 nan 8.210 nan 0.000 0.429 209 T N 3.542 118.104 114.554 0.015 0.000 2.922 209 T HA 0.210 4.560 4.350 -0.000 0.000 0.285 209 T C 0.948 175.652 174.700 0.006 0.000 1.005 209 T CA -0.712 61.409 62.100 0.034 0.000 1.061 209 T CB 1.558 70.444 68.868 0.031 0.000 1.007 209 T HN 0.526 nan 8.240 nan 0.000 0.502 210 L N 1.223 122.475 121.223 0.049 0.000 2.013 210 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 210 L C 2.191 179.083 176.870 0.037 0.000 1.073 210 L CA 2.172 57.054 54.840 0.070 0.000 0.753 210 L CB -1.339 40.768 42.059 0.081 0.000 0.890 210 L HN 1.009 nan 8.230 nan 0.000 0.432 211 D N -1.128 119.284 120.400 0.019 0.000 2.117 211 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 211 D C 2.007 178.315 176.300 0.014 0.000 0.987 211 D CA 1.454 55.458 54.000 0.007 0.000 0.829 211 D CB 0.053 40.856 40.800 0.005 0.000 0.961 211 D HN 0.510 nan 8.370 nan 0.000 0.460 212 E N -0.470 119.731 120.200 0.001 0.000 2.047 212 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 212 E C 2.220 178.824 176.600 0.006 0.000 0.987 212 E CA 0.927 57.324 56.400 -0.006 0.000 0.799 212 E CB -0.350 29.324 29.700 -0.044 0.000 0.752 212 E HN 0.418 nan 8.360 nan 0.000 0.449 213 G N 0.855 109.603 108.800 -0.087 0.000 2.440 213 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 213 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 213 G C 1.725 176.831 174.900 0.343 0.000 1.154 213 G CA 0.977 46.019 45.100 -0.096 0.000 0.767 213 G HN 0.137 nan 8.290 nan 0.000 0.552 214 V N 1.097 121.170 119.914 0.265 0.000 2.343 214 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 214 V C 3.093 179.320 176.094 0.222 0.000 1.051 214 V CA 2.223 64.672 62.300 0.247 0.000 1.036 214 V CB -0.513 31.306 31.823 -0.006 0.000 0.654 214 V HN 0.370 nan 8.190 nan 0.000 0.451 215 S N -0.351 115.431 115.700 0.136 0.000 2.402 215 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 215 S C 1.755 176.431 174.600 0.126 0.000 1.021 215 S CA 1.307 59.561 58.200 0.091 0.000 0.974 215 S CB -0.403 62.832 63.200 0.059 0.000 0.800 215 S HN 0.573 nan 8.310 nan 0.000 0.484 216 F N 2.357 122.320 119.950 0.022 0.000 2.234 216 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 216 F C 2.033 177.813 175.800 -0.033 0.000 1.087 216 F CA 0.485 58.470 58.000 -0.024 0.000 1.340 216 F CB -0.435 38.585 39.000 0.033 0.000 1.031 216 F HN -0.044 nan 8.300 nan 0.000 0.500 217 V N 0.403 120.364 119.914 0.078 0.000 2.307 217 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 217 V C 2.515 178.567 176.094 -0.070 0.000 1.045 217 V CA 1.840 64.139 62.300 -0.002 0.000 1.024 217 V CB -0.732 31.262 31.823 0.285 0.000 0.651 217 V HN 0.304 nan 8.190 nan 0.000 0.449 218 L N -0.494 120.763 121.223 0.056 0.000 2.079 218 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 218 L C 2.598 179.367 176.870 -0.169 0.000 1.081 218 L CA 1.737 56.572 54.840 -0.008 0.000 0.752 218 L CB -0.596 41.461 42.059 -0.004 0.000 0.896 218 L HN 0.308 nan 8.230 nan 0.000 0.433 219 K N -0.447 119.802 120.400 -0.251 0.000 2.026 219 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 219 K C 2.303 178.544 176.600 -0.599 0.000 1.048 219 K CA 1.572 57.635 56.287 -0.372 0.000 0.929 219 K CB -0.161 32.116 32.500 -0.372 0.000 0.713 219 K HN 0.134 nan 8.250 nan 0.000 0.439 220 S N 1.655 116.840 115.700 -0.859 0.000 2.365 220 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 220 S C 1.912 176.114 174.600 -0.663 0.000 1.039 220 S CA 1.219 58.707 58.200 -1.187 0.000 1.033 220 S CB -0.361 62.097 63.200 -1.236 0.000 0.887 220 S HN 0.203 nan 8.310 nan 0.000 0.447 221 L N 0.922 121.915 121.223 -0.383 0.000 2.081 221 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 221 L C 2.157 178.894 176.870 -0.223 0.000 1.080 221 L CA 1.379 56.087 54.840 -0.219 0.000 0.754 221 L CB -0.478 41.505 42.059 -0.126 0.000 0.893 221 L HN 0.304 nan 8.230 nan 0.000 0.433 222 K N -0.675 119.564 120.400 -0.269 0.000 2.418 222 K HA -0.015 4.305 4.320 -0.000 0.000 0.195 222 K C 1.956 178.386 176.600 -0.282 0.000 1.035 222 K CA 0.466 56.611 56.287 -0.237 0.000 1.003 222 K CB 0.158 32.530 32.500 -0.212 0.000 0.793 222 K HN 0.293 nan 8.250 nan 0.000 0.494 223 R N 0.556 120.827 120.500 -0.382 0.000 2.221 223 R HA 0.194 4.534 4.340 -0.000 0.000 0.195 223 R C 0.795 176.933 176.300 -0.269 0.000 0.956 223 R CA -0.133 55.743 56.100 -0.373 0.000 1.064 223 R CB 0.092 30.053 30.300 -0.564 0.000 1.049 223 R HN 0.173 nan 8.270 nan 0.000 0.534 224 M N 1.097 120.616 119.600 -0.135 0.000 2.251 224 M HA 0.006 4.486 4.480 -0.000 0.000 0.343 224 M C -0.064 176.194 176.300 -0.071 0.000 1.245 224 M CA 1.006 56.362 55.300 0.094 0.000 1.061 224 M CB 0.527 33.243 32.600 0.192 0.000 1.723 224 M HN 0.063 nan 8.290 nan 0.000 0.449 225 H N 2.440 121.634 119.070 0.206 0.000 2.639 225 H HA 0.339 4.895 4.556 -0.000 0.000 0.267 225 H C 0.834 176.220 175.328 0.096 0.000 0.958 225 H CA 0.865 56.978 56.048 0.110 0.000 1.221 225 H CB 0.642 30.446 29.762 0.070 0.000 1.446 225 H HN 1.040 nan 8.280 nan 0.000 0.512 226 G N -0.717 108.247 108.800 0.273 0.000 3.233 226 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 226 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 226 G C 0.608 175.650 174.900 0.237 0.000 1.153 226 G CA -0.076 45.127 45.100 0.172 0.000 0.853 226 G HN 0.657 nan 8.290 nan 0.000 0.582 227 G N 0.812 109.726 108.800 0.191 0.000 2.231 227 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.206 227 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.206 227 G C 0.209 175.110 174.900 0.001 0.000 0.996 227 G CA 0.826 46.066 45.100 0.232 0.000 0.645 227 G HN 1.281 nan 8.290 nan 0.000 0.498 228 E N -0.074 120.016 120.200 -0.183 0.000 2.349 228 E HA 0.693 5.043 4.350 -0.000 0.000 0.262 228 E C 0.289 176.604 176.600 -0.475 0.000 1.088 228 E CA -0.234 55.844 56.400 -0.537 0.000 0.899 228 E CB 1.421 30.529 29.700 -0.986 0.000 1.044 228 E HN 0.297 nan 8.360 nan 0.000 0.420 229 I N 2.876 123.187 120.570 -0.431 0.000 2.437 229 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 229 I C -0.952 175.065 176.117 -0.167 0.000 1.028 229 I CA -0.599 60.568 61.300 -0.223 0.000 1.142 229 I CB 0.367 38.304 38.000 -0.106 0.000 1.266 229 I HN 0.336 nan 8.210 nan 0.000 0.461 230 F N 5.748 125.765 119.950 0.111 0.000 2.456 230 F HA 0.318 4.845 4.527 -0.000 0.000 0.358 230 F C 0.398 176.481 175.800 0.472 0.000 1.095 230 F CA -0.341 57.826 58.000 0.278 0.000 1.216 230 F CB 0.996 40.003 39.000 0.011 0.000 1.125 230 F HN 0.011 nan 8.300 nan 0.000 0.549 231 V N 5.493 125.853 119.914 0.743 0.000 2.483 231 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 231 V C -2.240 174.061 176.094 0.345 0.000 1.027 231 V CA -1.871 60.724 62.300 0.493 0.000 0.855 231 V CB 1.993 34.065 31.823 0.414 0.000 0.995 231 V HN 0.516 nan 8.190 nan 0.000 0.424 232 P HA 0.314 nan 4.420 nan 0.000 0.284 232 P C -0.944 176.342 177.300 -0.023 0.000 1.253 232 P CA -0.700 62.061 63.100 -0.565 0.000 0.800 232 P CB 1.135 32.147 31.700 -1.146 0.000 0.961 233 K N 3.849 124.268 120.400 0.031 0.000 2.315 233 K HA 0.321 4.641 4.320 -0.000 0.000 0.291 233 K C 0.456 177.143 176.600 0.144 0.000 1.074 233 K CA -0.136 56.260 56.287 0.183 0.000 0.936 233 K CB -0.274 32.227 32.500 0.002 0.000 1.049 233 K HN 0.501 nan 8.250 nan 0.000 0.471 234 I N 0.156 120.862 120.570 0.228 0.000 2.892 234 I HA 0.590 4.760 4.170 -0.000 0.000 0.306 234 I C -2.772 173.482 176.117 0.228 0.000 1.078 234 I CA -3.456 57.934 61.300 0.149 0.000 1.032 234 I CB 1.973 40.011 38.000 0.063 0.000 1.229 234 I HN 0.215 nan 8.210 nan 0.000 0.435 235 P HA 0.269 nan 4.420 nan 0.000 0.274 235 P C -0.894 176.392 177.300 -0.023 0.000 1.237 235 P CA -0.127 63.004 63.100 0.052 0.000 0.793 235 P CB 0.964 32.716 31.700 0.087 0.000 0.977 236 S N 1.201 116.649 115.700 -0.420 0.000 2.718 236 S HA 0.800 5.270 4.470 -0.000 0.000 0.300 236 S C -0.390 174.062 174.600 -0.247 0.000 1.117 236 S CA -0.600 57.206 58.200 -0.658 0.000 1.002 236 S CB 0.817 63.113 63.200 -1.506 0.000 1.092 236 S HN 0.504 nan 8.310 nan 0.000 0.542 237 M N 1.779 121.464 119.600 0.142 0.000 2.307 237 M HA 0.335 4.815 4.480 -0.000 0.000 0.279 237 M C -1.572 175.057 176.300 0.549 0.000 1.080 237 M CA -0.432 55.193 55.300 0.541 0.000 0.964 237 M CB 1.468 34.314 32.600 0.411 0.000 1.825 237 M HN 0.571 nan 8.290 nan 0.000 0.489 238 K N 3.142 123.863 120.400 0.535 0.000 2.451 238 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 238 K C 0.702 177.462 176.600 0.267 0.000 1.020 238 K CA -0.123 56.369 56.287 0.341 0.000 1.008 238 K CB 0.841 33.446 32.500 0.176 0.000 0.917 238 K HN 0.838 nan 8.250 nan 0.000 0.478 239 M N 3.885 123.639 119.600 0.255 0.000 2.700 239 M HA -0.074 4.405 4.480 -0.000 0.000 0.249 239 M C 1.250 177.657 176.300 0.179 0.000 1.082 239 M CA 1.502 56.935 55.300 0.222 0.000 1.077 239 M CB -0.282 32.443 32.600 0.208 0.000 1.477 239 M HN 0.709 nan 8.290 nan 0.000 0.529 240 T N -0.508 114.140 114.554 0.156 0.000 3.009 240 T HA -0.012 4.338 4.350 -0.000 0.000 0.258 240 T C 0.847 175.612 174.700 0.109 0.000 1.063 240 T CA 1.309 63.485 62.100 0.126 0.000 1.139 240 T CB 0.019 68.943 68.868 0.093 0.000 0.890 240 T HN 0.404 nan 8.240 nan 0.000 0.471 241 D N 0.838 121.300 120.400 0.102 0.000 2.249 241 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 241 D C 1.723 178.056 176.300 0.056 0.000 0.962 241 D CA 0.150 54.193 54.000 0.073 0.000 0.860 241 D CB -0.133 40.709 40.800 0.070 0.000 0.955 241 D HN 0.163 nan 8.370 nan 0.000 0.505 242 L N 0.489 121.740 121.223 0.046 0.000 2.191 242 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 242 L C 1.822 178.755 176.870 0.105 0.000 1.103 242 L CA 1.335 56.153 54.840 -0.037 0.000 0.769 242 L CB -0.537 41.431 42.059 -0.152 0.000 0.908 242 L HN 0.013 nan 8.230 nan 0.000 0.438 243 A N -0.768 122.189 122.820 0.229 0.000 1.887 243 A HA -0.102 4.218 4.320 -0.000 0.000 0.212 243 A C 2.376 180.045 177.584 0.141 0.000 1.198 243 A CA 1.123 53.361 52.037 0.335 0.000 0.628 243 A CB -0.520 18.679 19.000 0.332 0.000 0.847 243 A HN 0.423 nan 8.150 nan 0.000 0.449 244 K N 0.185 120.641 120.400 0.094 0.000 2.001 244 K HA -0.200 4.119 4.320 -0.000 0.000 0.214 244 K C 2.150 178.773 176.600 0.038 0.000 1.050 244 K CA 1.718 58.035 56.287 0.050 0.000 0.934 244 K CB -0.448 32.077 32.500 0.041 0.000 0.718 244 K HN 0.309 nan 8.250 nan 0.000 0.443 245 A N 1.488 124.330 122.820 0.036 0.000 1.873 245 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 245 A C 1.988 179.586 177.584 0.023 0.000 1.193 245 A CA 1.666 53.714 52.037 0.018 0.000 0.629 245 A CB -0.658 18.339 19.000 -0.005 0.000 0.826 245 A HN 0.412 nan 8.150 nan 0.000 0.447 246 L N -1.336 119.918 121.223 0.052 0.000 2.672 246 L HA 0.368 4.708 4.340 -0.000 0.000 0.236 246 L C 0.553 177.451 176.870 0.047 0.000 1.186 246 L CA 0.408 55.286 54.840 0.064 0.000 0.977 246 L CB -0.304 41.832 42.059 0.128 0.000 1.203 246 L HN 0.464 nan 8.230 nan 0.000 0.448 247 A N -1.102 121.731 122.820 0.023 0.000 2.188 247 A HA 0.315 4.635 4.320 -0.000 0.000 0.243 247 A C -2.193 175.385 177.584 -0.010 0.000 1.509 247 A CA -0.478 51.551 52.037 -0.013 0.000 1.574 247 A CB -0.290 18.676 19.000 -0.057 0.000 1.049 247 A HN 0.005 nan 8.150 nan 0.000 0.850 248 P HA -0.115 nan 4.420 nan 0.000 0.222 248 P C 0.030 177.324 177.300 -0.010 0.000 1.142 248 P CA 1.608 64.706 63.100 -0.003 0.000 0.788 248 P CB 0.005 31.703 31.700 -0.003 0.000 0.767 249 N N -1.596 117.093 118.700 -0.019 0.000 2.533 249 N HA 0.392 5.132 4.740 -0.000 0.000 0.289 249 N C -1.100 174.387 175.510 -0.037 0.000 1.103 249 N CA -0.271 52.765 53.050 -0.023 0.000 0.877 249 N CB 1.833 40.309 38.487 -0.020 0.000 1.419 249 N HN -0.264 nan 8.380 nan 0.000 0.517 250 T N 1.088 115.617 114.554 -0.041 0.000 3.248 250 T HA 0.158 4.508 4.350 -0.000 0.000 0.400 250 T C -3.178 171.489 174.700 -0.055 0.000 1.758 250 T CA -0.687 61.379 62.100 -0.058 0.000 1.080 250 T CB 0.899 69.713 68.868 -0.089 0.000 1.694 250 T HN 0.468 nan 8.240 nan 0.000 0.483 251 P HA 0.360 nan 4.420 nan 0.000 0.272 251 P C -0.550 176.721 177.300 -0.049 0.000 1.223 251 P CA -0.139 62.938 63.100 -0.040 0.000 0.784 251 P CB 0.447 32.127 31.700 -0.032 0.000 0.923 252 T N -1.178 113.362 114.554 -0.024 0.000 3.053 252 T HA 0.221 4.571 4.350 -0.000 0.000 0.363 252 T C 0.048 174.753 174.700 0.008 0.000 1.239 252 T CA -0.908 61.186 62.100 -0.010 0.000 1.071 252 T CB 0.371 69.249 68.868 0.017 0.000 1.089 252 T HN 0.286 nan 8.240 nan 0.000 0.527 253 K N 4.887 125.291 120.400 0.006 0.000 2.262 253 K HA 0.124 4.444 4.320 -0.000 0.000 0.288 253 K C 0.140 176.763 176.600 0.039 0.000 1.090 253 K CA -0.776 55.523 56.287 0.019 0.000 0.918 253 K CB 0.131 32.640 32.500 0.015 0.000 1.139 253 K HN 0.588 nan 8.250 nan 0.000 0.462 254 I N 7.768 128.362 120.570 0.040 0.000 2.886 254 I HA -0.142 4.028 4.170 -0.000 0.000 0.293 254 I C 1.378 177.523 176.117 0.047 0.000 1.157 254 I CA 0.490 61.819 61.300 0.048 0.000 1.472 254 I CB -1.045 36.979 38.000 0.040 0.000 1.492 254 I HN 0.523 nan 8.210 nan 0.000 0.652 255 I N 2.411 123.016 120.570 0.060 0.000 3.680 255 I HA 0.367 4.537 4.170 -0.000 0.000 0.306 255 I C 1.117 177.263 176.117 0.049 0.000 1.260 255 I CA -0.029 61.305 61.300 0.056 0.000 1.201 255 I CB -0.625 37.417 38.000 0.070 0.000 1.009 255 I HN 0.607 nan 8.210 nan 0.000 0.467 256 G N 2.124 110.951 108.800 0.045 0.000 2.698 256 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.233 256 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.233 256 G C -0.476 174.444 174.900 0.034 0.000 1.352 256 G CA -0.239 44.882 45.100 0.035 0.000 0.879 256 G HN 0.345 nan 8.290 nan 0.000 0.567 257 I N 0.596 121.179 120.570 0.022 0.000 2.428 257 I HA 0.470 4.640 4.170 -0.000 0.000 0.296 257 I C 1.026 177.153 176.117 0.017 0.000 0.985 257 I CA -0.670 60.638 61.300 0.014 0.000 1.260 257 I CB 1.522 39.521 38.000 -0.002 0.000 1.389 257 I HN 0.492 nan 8.210 nan 0.000 0.484 258 R N 4.855 125.365 120.500 0.015 0.000 2.528 258 R HA 0.347 4.687 4.340 -0.000 0.000 0.271 258 R C -2.402 173.908 176.300 0.016 0.000 1.056 258 R CA -1.461 54.653 56.100 0.023 0.000 1.117 258 R CB 0.028 30.339 30.300 0.019 0.000 1.085 258 R HN 0.297 nan 8.270 nan 0.000 0.530 259 P HA -0.018 nan 4.420 nan 0.000 0.250 259 P C 0.217 177.512 177.300 -0.008 0.000 1.161 259 P CA 1.277 64.378 63.100 0.001 0.000 0.863 259 P CB 0.200 31.900 31.700 -0.000 0.000 0.827 260 G N 2.025 110.815 108.800 -0.016 0.000 2.179 260 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 260 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 260 G C 0.118 175.011 174.900 -0.011 0.000 0.990 260 G CA -0.529 44.564 45.100 -0.012 0.000 0.646 260 G HN 0.489 nan 8.290 nan 0.000 0.517 261 E N 0.550 120.740 120.200 -0.017 0.000 2.373 261 E HA 0.502 4.852 4.350 -0.000 0.000 0.263 261 E C 0.267 176.843 176.600 -0.039 0.000 1.073 261 E CA 0.028 56.412 56.400 -0.026 0.000 0.894 261 E CB 0.719 30.404 29.700 -0.025 0.000 1.008 261 E HN 0.263 nan 8.360 nan 0.000 0.420 262 K N 1.848 122.218 120.400 -0.050 0.000 2.221 262 K HA 0.314 4.634 4.320 -0.000 0.000 0.243 262 K C 0.884 177.409 176.600 -0.126 0.000 0.968 262 K CA -0.564 55.676 56.287 -0.078 0.000 0.846 262 K CB 1.221 33.686 32.500 -0.059 0.000 1.141 262 K HN 0.372 nan 8.250 nan 0.000 0.434 263 L N 1.069 122.151 121.223 -0.235 0.000 2.179 263 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 263 L C 0.351 176.892 176.870 -0.548 0.000 1.096 263 L CA 0.936 55.516 54.840 -0.433 0.000 0.779 263 L CB -0.066 41.612 42.059 -0.634 0.000 0.922 263 L HN 0.492 nan 8.230 nan 0.000 0.443 264 H N -0.302 118.741 119.070 -0.044 0.000 2.806 264 H HA 0.402 4.958 4.556 -0.000 0.000 0.367 264 H C -0.782 174.507 175.328 -0.066 0.000 1.136 264 H CA -0.850 55.161 56.048 -0.061 0.000 1.178 264 H CB 1.582 31.313 29.762 -0.051 0.000 1.718 264 H HN -0.087 nan 8.280 nan 0.000 0.540 265 E N 2.176 122.401 120.200 0.042 0.000 2.175 265 E HA 0.314 4.663 4.350 -0.000 0.000 0.278 265 E C 0.015 176.699 176.600 0.140 0.000 0.969 265 E CA -0.803 55.630 56.400 0.055 0.000 0.796 265 E CB 2.744 32.478 29.700 0.055 0.000 1.104 265 E HN 0.208 nan 8.360 nan 0.000 0.395 266 V N 3.186 123.162 119.914 0.104 0.000 2.743 266 V HA 0.232 4.352 4.120 -0.000 0.000 0.301 266 V C 0.986 177.108 176.094 0.047 0.000 1.057 266 V CA -0.148 62.211 62.300 0.098 0.000 1.006 266 V CB 1.482 33.316 31.823 0.017 0.000 1.024 266 V HN 0.764 nan 8.190 nan 0.000 0.473 267 M N 2.747 122.311 119.600 -0.060 0.000 2.379 267 M HA 0.482 4.962 4.480 -0.000 0.000 0.268 267 M C -0.247 175.963 176.300 -0.150 0.000 1.185 267 M CA 0.857 56.015 55.300 -0.236 0.000 1.121 267 M CB 0.828 33.000 32.600 -0.714 0.000 1.608 267 M HN 0.478 nan 8.290 nan 0.000 0.569 268 I N 1.795 122.293 120.570 -0.120 0.000 2.560 268 I HA 0.361 4.531 4.170 -0.000 0.000 0.278 268 I C -2.497 173.526 176.117 -0.157 0.000 1.089 268 I CA -1.948 59.273 61.300 -0.132 0.000 1.086 268 I CB 1.482 39.373 38.000 -0.180 0.000 1.202 268 I HN -0.092 nan 8.210 nan 0.000 0.471 269 P HA -0.014 nan 4.420 nan 0.000 0.267 269 P C 0.675 177.918 177.300 -0.095 0.000 1.201 269 P CA 0.003 63.051 63.100 -0.087 0.000 0.775 269 P CB 0.943 32.607 31.700 -0.060 0.000 0.854 270 K N 1.949 122.309 120.400 -0.067 0.000 2.097 270 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 270 K C 0.775 177.385 176.600 0.016 0.000 1.049 270 K CA 1.458 57.723 56.287 -0.038 0.000 0.933 270 K CB -0.207 32.285 32.500 -0.013 0.000 0.717 270 K HN 0.402 nan 8.250 nan 0.000 0.442 271 D N 0.711 121.124 120.400 0.022 0.000 2.352 271 D HA -0.057 4.583 4.640 -0.000 0.000 0.232 271 D C 0.443 176.805 176.300 0.103 0.000 1.055 271 D CA 0.754 54.800 54.000 0.077 0.000 0.891 271 D CB 0.394 41.226 40.800 0.053 0.000 0.897 271 D HN 0.410 nan 8.370 nan 0.000 0.529 272 E N -0.577 119.613 120.200 -0.017 0.000 2.601 272 E HA -0.007 4.343 4.350 -0.000 0.000 0.219 272 E C 1.796 178.251 176.600 -0.241 0.000 0.964 272 E CA 0.002 56.278 56.400 -0.207 0.000 1.050 272 E CB 0.599 30.203 29.700 -0.159 0.000 1.068 272 E HN 0.086 nan 8.360 nan 0.000 0.496 273 S N 1.501 117.182 115.700 -0.031 0.000 2.407 273 S HA -0.278 4.192 4.470 -0.000 0.000 0.235 273 S C 1.900 176.532 174.600 0.055 0.000 1.036 273 S CA 1.930 60.184 58.200 0.089 0.000 1.013 273 S CB -0.816 62.496 63.200 0.187 0.000 0.820 273 S HN 0.578 nan 8.310 nan 0.000 0.476 274 H N 0.384 119.486 119.070 0.053 0.000 2.529 274 H HA 0.350 4.906 4.556 -0.000 0.000 0.277 274 H C 1.671 177.021 175.328 0.036 0.000 0.999 274 H CA 0.857 56.928 56.048 0.038 0.000 1.256 274 H CB -0.357 29.419 29.762 0.024 0.000 1.402 274 H HN 0.396 nan 8.280 nan 0.000 0.566 275 L N 0.131 121.093 121.223 -0.435 0.000 2.477 275 L HA 0.358 4.698 4.340 -0.000 0.000 0.220 275 L C 1.258 178.077 176.870 -0.086 0.000 1.106 275 L CA -0.037 54.655 54.840 -0.246 0.000 0.851 275 L CB -0.018 41.835 42.059 -0.342 0.000 0.994 275 L HN 0.352 nan 8.230 nan 0.000 0.462 276 A N 0.922 123.712 122.820 -0.050 0.000 2.407 276 A HA 0.528 4.848 4.320 -0.000 0.000 0.248 276 A C -0.466 177.168 177.584 0.084 0.000 1.082 276 A CA 0.118 52.183 52.037 0.046 0.000 0.785 276 A CB 0.238 19.282 19.000 0.074 0.000 1.020 276 A HN 0.205 nan 8.150 nan 0.000 0.489 277 L N 1.308 122.631 121.223 0.166 0.000 2.439 277 L HA 0.382 4.722 4.340 -0.000 0.000 0.270 277 L C -0.127 176.803 176.870 0.100 0.000 0.972 277 L CA -0.383 54.506 54.840 0.082 0.000 0.836 277 L CB 2.005 44.149 42.059 0.142 0.000 1.255 277 L HN 0.963 nan 8.230 nan 0.000 0.404 278 E N 2.471 122.596 120.200 -0.124 0.000 2.301 278 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 278 E C -1.468 174.731 176.600 -0.667 0.000 1.030 278 E CA -0.165 56.099 56.400 -0.227 0.000 0.852 278 E CB 1.074 30.664 29.700 -0.184 0.000 1.060 278 E HN 0.302 nan 8.360 nan 0.000 0.401 279 F N 1.532 121.131 119.950 -0.586 0.000 2.706 279 F HA 0.233 4.760 4.527 0.000 0.000 0.328 279 F C 1.224 176.720 175.800 -0.507 0.000 1.123 279 F CA -0.845 56.773 58.000 -0.638 0.000 0.978 279 F CB 1.025 39.212 39.000 -1.355 0.000 1.404 279 F HN 0.530 nan 8.300 nan 0.000 0.497 280 E N 0.479 120.631 120.200 -0.081 0.000 2.033 280 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 280 E C 0.834 177.400 176.600 -0.058 0.000 1.011 280 E CA 2.463 58.837 56.400 -0.043 0.000 0.815 280 E CB -0.032 29.705 29.700 0.062 0.000 0.755 280 E HN 0.566 nan 8.360 nan 0.000 0.451 281 D N -1.796 118.635 120.400 0.052 0.000 2.479 281 D HA 0.127 4.767 4.640 -0.000 0.000 0.216 281 D C 0.207 176.574 176.300 0.112 0.000 1.110 281 D CA 0.039 54.092 54.000 0.088 0.000 0.841 281 D CB 0.508 41.420 40.800 0.186 0.000 1.040 281 D HN 0.208 nan 8.370 nan 0.000 0.505 282 F N -0.956 118.965 119.950 -0.048 0.000 2.691 282 F HA 0.732 5.259 4.527 0.000 0.000 0.334 282 F C -1.339 174.443 175.800 -0.030 0.000 1.107 282 F CA -1.393 56.615 58.000 0.014 0.000 0.991 282 F CB 1.003 40.201 39.000 0.329 0.000 1.400 282 F HN -0.407 nan 8.300 nan 0.000 0.503 283 F N 1.348 121.595 119.950 0.496 0.000 2.565 283 F HA 0.631 5.158 4.527 -0.000 0.000 0.313 283 F C -0.658 175.440 175.800 0.498 0.000 1.091 283 F CA -1.075 57.151 58.000 0.376 0.000 0.915 283 F CB 2.172 41.332 39.000 0.266 0.000 1.208 283 F HN 0.322 nan 8.300 nan 0.000 0.453 284 I N 4.460 125.404 120.570 0.625 0.000 2.389 284 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 284 I C -0.703 175.509 176.117 0.158 0.000 0.999 284 I CA -0.538 60.959 61.300 0.329 0.000 1.129 284 I CB 1.547 39.754 38.000 0.346 0.000 1.288 284 I HN 0.410 nan 8.210 nan 0.000 0.444 285 I N 6.620 127.194 120.570 0.007 0.000 2.304 285 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 285 I C 0.265 176.279 176.117 -0.172 0.000 1.018 285 I CA -0.430 60.837 61.300 -0.055 0.000 1.260 285 I CB 0.974 38.935 38.000 -0.066 0.000 1.390 285 I HN 0.535 nan 8.210 nan 0.000 0.475 286 Q N 6.966 126.665 119.800 -0.170 0.000 2.417 286 Q HA 0.257 4.597 4.340 -0.000 0.000 0.241 286 Q C -2.202 173.686 176.000 -0.188 0.000 1.008 286 Q CA -1.596 54.044 55.803 -0.271 0.000 0.901 286 Q CB 0.379 29.061 28.738 -0.092 0.000 1.259 286 Q HN 0.343 nan 8.270 nan 0.000 0.489 287 P HA -0.072 nan 4.420 nan 0.000 0.268 287 P C 0.077 177.317 177.300 -0.099 0.000 1.208 287 P CA 0.209 63.252 63.100 -0.095 0.000 0.777 287 P CB 0.552 32.209 31.700 -0.073 0.000 0.875 288 T N 0.425 114.923 114.554 -0.093 0.000 3.065 288 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 288 T C 0.763 175.408 174.700 -0.091 0.000 1.099 288 T CA -0.071 61.994 62.100 -0.059 0.000 1.063 288 T CB -0.691 68.159 68.868 -0.029 0.000 0.948 288 T HN 0.336 nan 8.240 nan 0.000 0.506 289 I N -1.102 119.357 120.570 -0.186 0.000 2.863 289 I HA 0.707 4.877 4.170 -0.000 0.000 0.311 289 I C -0.340 175.526 176.117 -0.418 0.000 1.026 289 I CA -1.139 60.016 61.300 -0.242 0.000 1.077 289 I CB 2.065 39.929 38.000 -0.226 0.000 1.262 289 I HN -0.249 nan 8.210 nan 0.000 0.461 290 S N 1.869 117.380 115.700 -0.316 0.000 2.617 290 S HA 0.657 5.126 4.470 -0.000 0.000 0.283 290 S C -0.705 173.708 174.600 -0.313 0.000 1.189 290 S CA -0.361 57.665 58.200 -0.290 0.000 1.036 290 S CB 0.924 64.064 63.200 -0.099 0.000 1.014 290 S HN 0.363 nan 8.310 nan 0.000 0.522 291 F N 1.217 121.202 119.950 0.058 0.000 2.497 291 F HA 0.418 4.945 4.527 -0.000 0.000 0.331 291 F C 1.766 177.584 175.800 0.030 0.000 1.060 291 F CA -0.886 57.146 58.000 0.053 0.000 0.989 291 F CB 0.654 39.698 39.000 0.073 0.000 1.245 291 F HN 0.422 nan 8.300 nan 0.000 0.486 292 Q N -0.103 119.849 119.800 0.254 0.000 2.030 292 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 292 Q C 0.896 176.957 176.000 0.103 0.000 0.986 292 Q CA 1.585 57.461 55.803 0.123 0.000 0.843 292 Q CB -0.687 28.097 28.738 0.076 0.000 0.904 292 Q HN 0.581 nan 8.270 nan 0.000 0.420 293 T N 3.004 117.622 114.554 0.108 0.000 2.891 293 T HA 0.338 4.688 4.350 -0.000 0.000 0.315 293 T C -2.491 172.272 174.700 0.104 0.000 1.054 293 T CA -2.212 59.926 62.100 0.063 0.000 0.958 293 T CB 0.680 69.555 68.868 0.012 0.000 1.008 293 T HN -0.134 nan 8.240 nan 0.000 0.521 294 P HA 0.239 nan 4.420 nan 0.000 0.271 294 P C -0.583 176.707 177.300 -0.017 0.000 1.238 294 P CA -0.237 62.917 63.100 0.089 0.000 0.794 294 P CB 0.486 32.209 31.700 0.039 0.000 0.959 295 K N 0.744 121.073 120.400 -0.118 0.000 2.508 295 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 295 K C -1.351 174.934 176.600 -0.525 0.000 0.949 295 K CA -0.671 55.366 56.287 -0.417 0.000 0.834 295 K CB 1.690 33.782 32.500 -0.681 0.000 1.365 295 K HN 0.305 nan 8.250 nan 0.000 0.437 296 D N 1.089 121.151 120.400 -0.564 0.000 2.473 296 D HA 0.194 4.834 4.640 -0.000 0.000 0.226 296 D C -0.214 175.899 176.300 -0.312 0.000 1.089 296 D CA -0.362 53.443 54.000 -0.325 0.000 0.883 296 D CB 0.184 40.892 40.800 -0.154 0.000 1.029 296 D HN 0.329 nan 8.370 nan 0.000 0.517 297 Y N 1.359 121.706 120.300 0.078 0.000 2.632 297 Y HA -0.020 4.529 4.550 -0.000 0.000 0.301 297 Y C 2.428 178.540 175.900 0.354 0.000 1.172 297 Y CA 0.878 59.130 58.100 0.254 0.000 1.328 297 Y CB -0.358 38.244 38.460 0.236 0.000 1.016 297 Y HN 0.441 nan 8.280 nan 0.000 0.529 298 T N -3.033 111.719 114.554 0.329 0.000 3.088 298 T HA 0.114 4.464 4.350 -0.000 0.000 0.259 298 T C 0.413 175.324 174.700 0.352 0.000 1.122 298 T CA 0.406 62.666 62.100 0.267 0.000 1.095 298 T CB -0.111 68.826 68.868 0.115 0.000 0.930 298 T HN 0.160 nan 8.240 nan 0.000 0.508 299 L N 2.947 124.405 121.223 0.392 0.000 2.427 299 L HA 0.381 4.721 4.340 -0.000 0.000 0.264 299 L C 0.582 177.755 176.870 0.506 0.000 0.989 299 L CA -0.876 54.209 54.840 0.408 0.000 0.865 299 L CB 1.785 44.017 42.059 0.289 0.000 1.209 299 L HN 0.269 nan 8.230 nan 0.000 0.430 300 T N -1.328 113.485 114.554 0.432 0.000 2.640 300 T HA 0.051 4.401 4.350 -0.000 0.000 0.316 300 T C 1.066 175.772 174.700 0.010 0.000 1.036 300 T CA -0.119 62.087 62.100 0.177 0.000 1.009 300 T CB 0.806 69.699 68.868 0.043 0.000 1.017 300 T HN 0.507 nan 8.240 nan 0.000 0.530 301 K N -0.008 120.251 120.400 -0.235 0.000 2.365 301 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 301 K C 1.595 177.945 176.600 -0.418 0.000 1.045 301 K CA 0.593 56.722 56.287 -0.263 0.000 0.962 301 K CB -0.298 32.051 32.500 -0.250 0.000 0.759 301 K HN 0.527 nan 8.250 nan 0.000 0.469 302 L N 0.610 121.666 121.223 -0.279 0.000 2.629 302 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 302 L C -0.329 176.481 176.870 -0.099 0.000 1.151 302 L CA -0.100 54.608 54.840 -0.220 0.000 0.924 302 L CB -0.586 41.405 42.059 -0.114 0.000 1.137 302 L HN 0.319 nan 8.230 nan 0.000 0.457 303 H N -0.760 118.367 119.070 0.094 0.000 2.820 303 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 303 H C 0.121 175.547 175.328 0.163 0.000 1.187 303 H CA 0.500 56.622 56.048 0.124 0.000 1.144 303 H CB -1.892 27.922 29.762 0.086 0.000 1.354 303 H HN 0.543 nan 8.280 nan 0.000 0.395 304 E N 1.126 121.500 120.200 0.289 0.000 2.259 304 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 304 E C 0.566 177.473 176.600 0.511 0.000 1.037 304 E CA -0.542 56.076 56.400 0.363 0.000 0.854 304 E CB 1.148 31.074 29.700 0.377 0.000 1.051 304 E HN 0.037 nan 8.360 nan 0.000 0.409 305 K N 1.892 122.492 120.400 0.334 0.000 2.258 305 K HA 0.352 4.672 4.320 -0.000 0.000 0.284 305 K C -0.301 176.224 176.600 -0.124 0.000 1.051 305 K CA -0.211 56.185 56.287 0.182 0.000 0.923 305 K CB 1.142 33.686 32.500 0.073 0.000 1.046 305 K HN 0.557 nan 8.250 nan 0.000 0.474 306 G N 2.640 111.172 108.800 -0.447 0.000 2.509 306 G HA2 0.556 4.516 3.960 -0.000 0.000 0.328 306 G HA3 0.556 4.516 3.960 -0.000 0.000 0.328 306 G C -1.322 173.250 174.900 -0.547 0.000 1.194 306 G CA -0.643 43.685 45.100 -1.287 0.000 0.967 306 G HN 0.668 nan 8.290 nan 0.000 0.488 307 Q N -0.758 118.742 119.800 -0.500 0.000 2.456 307 Q HA 0.561 4.901 4.340 -0.000 0.000 0.284 307 Q C -0.888 175.001 176.000 -0.184 0.000 1.061 307 Q CA -1.080 54.571 55.803 -0.253 0.000 0.799 307 Q CB 2.085 30.697 28.738 -0.210 0.000 1.445 307 Q HN 0.363 nan 8.270 nan 0.000 0.411 308 K N 0.416 120.753 120.400 -0.106 0.000 2.276 308 K HA 0.362 4.682 4.320 -0.000 0.000 0.259 308 K C 0.069 176.607 176.600 -0.103 0.000 1.001 308 K CA -0.228 56.020 56.287 -0.067 0.000 0.927 308 K CB 0.743 33.228 32.500 -0.025 0.000 0.969 308 K HN 0.525 nan 8.250 nan 0.000 0.490 309 V N -1.387 118.465 119.914 -0.103 0.000 3.193 309 V HA 0.656 4.776 4.120 -0.000 0.000 0.320 309 V C -0.025 176.017 176.094 -0.087 0.000 1.112 309 V CA -1.268 60.906 62.300 -0.211 0.000 1.026 309 V CB 1.328 32.866 31.823 -0.474 0.000 1.128 309 V HN 0.832 nan 8.190 nan 0.000 0.452 310 A N 1.437 124.206 122.820 -0.085 0.000 2.498 310 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 310 A C -1.037 176.609 177.584 0.103 0.000 1.068 310 A CA -0.536 51.514 52.037 0.022 0.000 0.766 310 A CB -0.585 18.440 19.000 0.042 0.000 1.003 310 A HN 0.859 nan 8.150 nan 0.000 0.497 311 P HA -0.206 nan 4.420 nan 0.000 0.218 311 P C 0.530 177.901 177.300 0.119 0.000 1.152 311 P CA 1.932 65.090 63.100 0.096 0.000 0.857 311 P CB 0.090 31.827 31.700 0.063 0.000 0.787 312 D N -2.407 118.067 120.400 0.123 0.000 2.427 312 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 312 D C 0.170 176.561 176.300 0.152 0.000 1.157 312 D CA -0.587 53.481 54.000 0.114 0.000 0.828 312 D CB -0.683 40.168 40.800 0.086 0.000 0.974 312 D HN 0.088 nan 8.370 nan 0.000 0.498 313 F N 2.569 122.531 119.950 0.020 0.000 2.506 313 F HA 0.272 4.798 4.527 -0.000 0.000 0.351 313 F C 0.173 175.977 175.800 0.006 0.000 1.136 313 F CA -0.316 57.688 58.000 0.006 0.000 1.298 313 F CB 0.711 39.697 39.000 -0.024 0.000 1.145 313 F HN 0.034 nan 8.300 nan 0.000 0.593 314 E N 5.550 125.138 120.200 -1.020 0.000 2.406 314 E HA 0.101 4.450 4.350 -0.000 0.000 0.297 314 E C -2.233 173.894 176.600 -0.788 0.000 0.917 314 E CA -0.621 55.311 56.400 -0.780 0.000 0.795 314 E CB 0.609 30.164 29.700 -0.241 0.000 1.285 314 E HN 0.790 nan 8.360 nan 0.000 0.400 315 Y N 4.117 123.921 120.300 -0.826 0.000 2.650 315 Y HA 0.369 4.919 4.550 -0.000 0.000 0.343 315 Y C -0.897 175.026 175.900 0.038 0.000 1.078 315 Y CA -0.440 57.439 58.100 -0.369 0.000 1.356 315 Y CB 0.671 38.919 38.460 -0.352 0.000 1.204 315 Y HN 0.448 nan 8.280 nan 0.000 0.508 316 S N 1.208 117.027 115.700 0.197 0.000 2.689 316 S HA 0.128 4.598 4.470 -0.000 0.000 0.306 316 S C 0.898 175.368 174.600 -0.218 0.000 1.104 316 S CA -0.380 57.917 58.200 0.161 0.000 0.973 316 S CB 1.742 65.140 63.200 0.331 0.000 1.121 316 S HN 0.754 nan 8.310 nan 0.000 0.523 317 S N 1.101 116.434 115.700 -0.613 0.000 2.414 317 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 317 S C 1.802 176.091 174.600 -0.518 0.000 1.022 317 S CA 1.127 58.673 58.200 -1.089 0.000 0.958 317 S CB -0.782 61.818 63.200 -1.000 0.000 0.797 317 S HN 0.903 nan 8.310 nan 0.000 0.493 318 H N 3.459 122.281 119.070 -0.414 0.000 2.321 318 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 318 H C 0.614 175.933 175.328 -0.016 0.000 1.087 318 H CA 1.509 57.329 56.048 -0.379 0.000 1.319 318 H CB -1.065 28.288 29.762 -0.681 0.000 1.379 318 H HN 0.634 nan 8.280 nan 0.000 0.501 319 N N 1.492 119.583 118.700 -1.015 0.000 3.228 319 N HA 0.055 4.795 4.740 -0.000 0.000 0.289 319 N C -1.074 174.346 175.510 -0.151 0.000 1.419 319 N CA -0.411 52.320 53.050 -0.532 0.000 1.088 319 N CB -0.120 37.930 38.487 -0.729 0.000 1.357 319 N HN 0.206 nan 8.380 nan 0.000 0.504 320 N N 0.784 119.466 118.700 -0.030 0.000 2.405 320 N HA 0.203 4.943 4.740 -0.000 0.000 0.299 320 N C 0.757 176.363 175.510 0.161 0.000 1.075 320 N CA -0.643 52.394 53.050 -0.020 0.000 0.884 320 N CB 1.026 39.269 38.487 -0.408 0.000 1.194 320 N HN 0.339 nan 8.380 nan 0.000 0.491 321 N N 1.743 120.548 118.700 0.174 0.000 2.398 321 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 321 N C -0.644 175.005 175.510 0.232 0.000 1.122 321 N CA 0.501 53.688 53.050 0.229 0.000 0.866 321 N CB 0.297 38.883 38.487 0.164 0.000 0.970 321 N HN 0.592 nan 8.380 nan 0.000 0.462 322 Q N -0.329 119.513 119.800 0.069 0.000 2.342 322 Q HA 0.398 4.738 4.340 -0.000 0.000 0.267 322 Q C -1.553 174.323 176.000 -0.206 0.000 1.038 322 Q CA -0.586 55.253 55.803 0.061 0.000 0.832 322 Q CB 1.623 30.397 28.738 0.059 0.000 1.323 322 Q HN 0.183 nan 8.270 nan 0.000 0.448 323 W N 1.795 123.150 121.300 0.092 0.000 3.097 323 W HA 0.354 5.014 4.660 -0.000 0.000 0.335 323 W C -1.113 175.453 176.519 0.079 0.000 1.114 323 W CA -0.603 56.793 57.345 0.085 0.000 1.231 323 W CB 1.080 30.574 29.460 0.057 0.000 1.388 323 W HN 0.403 nan 8.180 nan 0.000 0.485 324 L N 3.436 124.826 121.223 0.278 0.000 2.410 324 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 324 L C 0.063 177.028 176.870 0.157 0.000 1.144 324 L CA 0.032 54.976 54.840 0.173 0.000 0.863 324 L CB 0.221 42.349 42.059 0.116 0.000 1.140 324 L HN 0.346 nan 8.230 nan 0.000 0.463 325 E N 7.174 127.438 120.200 0.107 0.000 2.259 325 E HA 0.233 4.583 4.350 -0.000 0.000 0.281 325 E C -1.693 174.930 176.600 0.038 0.000 1.027 325 E CA -1.622 54.824 56.400 0.076 0.000 0.838 325 E CB 0.302 30.039 29.700 0.062 0.000 1.066 325 E HN 0.448 nan 8.360 nan 0.000 0.401 326 P HA -0.221 nan 4.420 nan 0.000 0.221 326 P C -0.129 177.171 177.300 0.001 0.000 1.141 326 P CA 1.274 64.378 63.100 0.006 0.000 0.794 326 P CB 0.452 32.160 31.700 0.013 0.000 0.764 327 D N -0.884 119.522 120.400 0.010 0.000 2.277 327 D HA -0.068 4.572 4.640 -0.000 0.000 0.209 327 D C 1.563 177.867 176.300 0.007 0.000 0.970 327 D CA 0.566 54.571 54.000 0.008 0.000 0.874 327 D CB -0.281 40.526 40.800 0.012 0.000 0.982 327 D HN 0.166 nan 8.370 nan 0.000 0.504 328 D N 0.577 120.986 120.400 0.014 0.000 2.349 328 D HA -0.056 4.584 4.640 -0.000 0.000 0.215 328 D C 1.980 178.283 176.300 0.004 0.000 1.016 328 D CA -0.031 53.979 54.000 0.017 0.000 0.870 328 D CB 0.613 41.433 40.800 0.034 0.000 0.917 328 D HN 0.098 nan 8.370 nan 0.000 0.524 329 L N 0.169 121.383 121.223 -0.015 0.000 2.127 329 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 329 L C 2.028 178.868 176.870 -0.049 0.000 1.080 329 L CA 1.157 55.965 54.840 -0.053 0.000 0.768 329 L CB -0.554 41.447 42.059 -0.098 0.000 0.924 329 L HN -0.068 nan 8.230 nan 0.000 0.444 330 L N -0.303 120.901 121.223 -0.031 0.000 2.353 330 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 330 L C 2.233 179.095 176.870 -0.013 0.000 1.133 330 L CA 1.043 55.870 54.840 -0.022 0.000 0.798 330 L CB -0.537 41.515 42.059 -0.012 0.000 0.922 330 L HN 0.297 nan 8.230 nan 0.000 0.445 331 K N -0.190 120.205 120.400 -0.009 0.000 2.365 331 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 331 K C 1.956 178.555 176.600 -0.001 0.000 1.042 331 K CA 0.571 56.857 56.287 -0.002 0.000 0.987 331 K CB 0.124 32.627 32.500 0.004 0.000 0.779 331 K HN 0.287 nan 8.250 nan 0.000 0.484 332 L N 0.721 121.939 121.223 -0.008 0.000 2.007 332 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 332 L C 0.950 177.819 176.870 -0.002 0.000 1.073 332 L CA 0.553 55.391 54.840 -0.003 0.000 0.744 332 L CB -0.554 41.498 42.059 -0.013 0.000 0.898 332 L HN 0.047 nan 8.230 nan 0.000 0.435 333 L N 0.000 121.217 121.223 -0.011 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 333 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502