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 1tvz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAX YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVV EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.132 62.100 0.054 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 I N 0.736 121.295 120.570 -0.018 0.000 2.619 3 I HA 0.789 4.961 4.170 0.003 0.000 0.292 3 I C 0.621 176.706 176.117 -0.053 0.000 1.100 3 I CA -0.419 60.822 61.300 -0.099 0.000 1.043 3 I CB 2.018 39.906 38.000 -0.187 0.000 1.239 3 I HN 1.299 nan 8.210 nan 0.000 0.420 4 G N 5.125 113.892 108.800 -0.056 0.000 2.441 4 G HA2 0.347 4.309 3.960 0.003 0.000 0.225 4 G HA3 0.347 4.309 3.960 0.003 0.000 0.225 4 G C -1.451 173.434 174.900 -0.025 0.000 1.200 4 G CA -0.790 44.294 45.100 -0.028 0.000 0.947 4 G HN 0.387 nan 8.290 nan 0.000 0.484 5 I N 1.552 122.121 120.570 -0.001 0.000 2.322 5 I HA 0.231 4.403 4.170 0.003 0.000 0.292 5 I C 0.720 176.839 176.117 0.003 0.000 1.060 5 I CA 0.066 61.369 61.300 0.004 0.000 1.309 5 I CB 1.516 39.537 38.000 0.034 0.000 1.415 5 I HN 0.648 nan 8.210 nan 0.000 0.492 6 D N 5.195 125.591 120.400 -0.006 0.000 2.277 6 D HA 0.071 4.712 4.640 0.003 0.000 0.209 6 D C 0.158 176.458 176.300 0.000 0.000 0.970 6 D CA 1.150 55.135 54.000 -0.025 0.000 0.874 6 D CB 0.582 41.370 40.800 -0.020 0.000 0.982 6 D HN 0.210 nan 8.370 nan 0.000 0.504 7 K N 0.070 120.494 120.400 0.040 0.000 2.532 7 K HA 0.489 4.810 4.320 0.003 0.000 0.265 7 K C -1.328 175.327 176.600 0.092 0.000 0.948 7 K CA -0.772 55.568 56.287 0.088 0.000 0.842 7 K CB 2.720 35.272 32.500 0.086 0.000 1.392 7 K HN 0.074 nan 8.250 nan 0.000 0.436 8 I N 1.176 121.829 120.570 0.138 0.000 2.743 8 I HA 0.389 4.560 4.170 0.003 0.000 0.292 8 I C -1.939 174.306 176.117 0.213 0.000 1.343 8 I CA -0.370 61.017 61.300 0.145 0.000 1.038 8 I CB 2.219 40.305 38.000 0.144 0.000 1.311 8 I HN 0.688 nan 8.210 nan 0.000 0.426 9 N N 5.249 124.071 118.700 0.203 0.000 2.708 9 N HA 0.650 5.392 4.740 0.003 0.000 0.257 9 N C -1.810 173.856 175.510 0.260 0.000 1.373 9 N CA -0.472 52.735 53.050 0.261 0.000 0.843 9 N CB 1.959 40.583 38.487 0.228 0.000 1.503 9 N HN 0.483 nan 8.380 nan 0.000 0.504 10 F N 0.025 120.005 119.950 0.049 0.000 2.620 10 F HA 0.754 5.282 4.527 0.002 0.000 0.320 10 F C -1.745 174.150 175.800 0.159 0.000 1.069 10 F CA -0.924 57.112 58.000 0.059 0.000 0.953 10 F CB 1.326 40.313 39.000 -0.022 0.000 1.322 10 F HN 0.431 nan 8.300 nan 0.000 0.479 11 Y N 2.784 123.140 120.300 0.092 0.000 2.442 11 Y HA 0.690 5.241 4.550 0.003 0.000 0.344 11 Y C -1.471 174.520 175.900 0.150 0.000 0.976 11 Y CA -1.152 56.938 58.100 -0.016 0.000 1.040 11 Y CB 1.961 40.436 38.460 0.025 0.000 1.228 11 Y HN 0.814 nan 8.280 nan 0.000 0.451 12 V N 3.365 122.902 119.914 -0.628 0.000 3.040 12 V HA 0.809 4.930 4.120 0.003 0.000 0.312 12 V C -2.847 172.784 176.094 -0.771 0.000 1.115 12 V CA -2.718 59.347 62.300 -0.391 0.000 0.998 12 V CB 1.660 33.446 31.823 -0.061 0.000 1.042 12 V HN 0.673 nan 8.190 nan 0.000 0.433 13 P HA 0.222 nan 4.420 nan 0.000 0.273 13 P C 0.072 177.215 177.300 -0.261 0.000 1.250 13 P CA -0.365 62.595 63.100 -0.233 0.000 0.793 13 P CB 0.524 32.192 31.700 -0.053 0.000 1.011 14 K N -0.080 120.121 120.400 -0.331 0.000 2.487 14 K HA 0.031 4.352 4.320 0.003 0.000 0.192 14 K C -0.237 176.124 176.600 -0.399 0.000 1.027 14 K CA 0.451 56.501 56.287 -0.395 0.000 1.054 14 K CB -0.358 31.845 32.500 -0.494 0.000 0.824 14 K HN 0.427 nan 8.250 nan 0.000 0.510 15 Y N 0.483 120.728 120.300 -0.090 0.000 2.509 15 Y HA 0.394 4.945 4.550 0.002 0.000 0.341 15 Y C -0.468 175.431 175.900 -0.003 0.000 1.038 15 Y CA -1.676 56.344 58.100 -0.134 0.000 1.089 15 Y CB 1.563 39.835 38.460 -0.313 0.000 1.241 15 Y HN 0.046 nan 8.280 nan 0.000 0.468 16 Y N -1.102 119.274 120.300 0.127 0.000 2.597 16 Y HA 0.723 5.274 4.550 0.003 0.000 0.340 16 Y C -2.080 173.847 175.900 0.045 0.000 1.097 16 Y CA -1.549 56.584 58.100 0.055 0.000 1.037 16 Y CB 0.844 39.326 38.460 0.037 0.000 1.305 16 Y HN 0.419 nan 8.280 nan 0.000 0.463 17 V N 2.622 122.619 119.914 0.138 0.000 2.513 17 V HA 0.320 4.442 4.120 0.003 0.000 0.299 17 V C -0.583 175.611 176.094 0.168 0.000 1.035 17 V CA -0.589 61.730 62.300 0.032 0.000 0.889 17 V CB 1.458 33.186 31.823 -0.159 0.000 0.988 17 V HN 0.987 nan 8.190 nan 0.000 0.440 18 D N 5.947 126.444 120.400 0.161 0.000 2.390 18 D HA 0.063 4.704 4.640 0.003 0.000 0.249 18 D C 0.928 177.277 176.300 0.082 0.000 1.144 18 D CA -0.505 53.600 54.000 0.175 0.000 0.880 18 D CB 1.442 42.339 40.800 0.162 0.000 1.182 18 D HN 0.497 nan 8.370 nan 0.000 0.451 19 M N 3.462 123.107 119.600 0.074 0.000 2.229 19 M HA -0.097 4.384 4.480 0.003 0.000 0.264 19 M C 2.101 178.503 176.300 0.170 0.000 1.063 19 M CA 0.808 56.170 55.300 0.103 0.000 1.114 19 M CB -1.354 31.283 32.600 0.062 0.000 1.387 19 M HN 0.583 nan 8.290 nan 0.000 0.420 20 A N 0.677 123.551 122.820 0.091 0.000 1.902 20 A HA -0.177 4.144 4.320 0.003 0.000 0.217 20 A C 2.275 179.869 177.584 0.017 0.000 1.181 20 A CA 1.552 53.612 52.037 0.039 0.000 0.623 20 A CB -0.472 18.544 19.000 0.027 0.000 0.818 20 A HN 0.473 nan 8.150 nan 0.000 0.443 21 K N -0.895 119.527 120.400 0.037 0.000 2.097 21 K HA -0.072 4.249 4.320 0.003 0.000 0.205 21 K C 1.907 178.523 176.600 0.027 0.000 1.050 21 K CA 1.197 57.499 56.287 0.024 0.000 0.938 21 K CB -0.425 32.094 32.500 0.031 0.000 0.718 21 K HN 0.389 nan 8.250 nan 0.000 0.442 22 L N 1.590 122.847 121.223 0.056 0.000 2.042 22 L HA -0.151 4.191 4.340 0.003 0.000 0.210 22 L C 2.305 179.245 176.870 0.117 0.000 1.076 22 L CA 1.801 56.697 54.840 0.092 0.000 0.749 22 L CB -0.734 41.374 42.059 0.082 0.000 0.893 22 L HN 0.137 nan 8.230 nan 0.000 0.432 23 A N -0.846 121.986 122.820 0.019 0.000 1.883 23 A HA -0.272 4.050 4.320 0.003 0.000 0.217 23 A C 2.190 179.634 177.584 -0.235 0.000 1.186 23 A CA 1.957 53.734 52.037 -0.432 0.000 0.624 23 A CB -0.732 17.867 19.000 -0.669 0.000 0.822 23 A HN 0.599 nan 8.150 nan 0.000 0.444 24 E N -0.501 119.626 120.200 -0.123 0.000 2.085 24 E HA -0.161 4.191 4.350 0.003 0.000 0.194 24 E C 2.255 178.823 176.600 -0.053 0.000 0.994 24 E CA 1.189 57.541 56.400 -0.080 0.000 0.801 24 E CB -0.278 29.395 29.700 -0.044 0.000 0.743 24 E HN 0.635 nan 8.360 nan 0.000 0.453 25 A N 0.799 123.606 122.820 -0.022 0.000 1.968 25 A HA -0.083 4.238 4.320 0.003 0.000 0.217 25 A C 1.789 179.372 177.584 -0.001 0.000 1.169 25 A CA 0.846 52.885 52.037 0.002 0.000 0.638 25 A CB -0.031 18.991 19.000 0.036 0.000 0.812 25 A HN -0.003 nan 8.150 nan 0.000 0.446 26 R N -0.299 120.194 120.500 -0.012 0.000 2.334 26 R HA 0.095 4.437 4.340 0.003 0.000 0.220 26 R C -0.282 175.981 176.300 -0.061 0.000 0.917 26 R CA 0.227 56.321 56.100 -0.011 0.000 1.073 26 R CB -0.458 29.873 30.300 0.052 0.000 1.056 26 R HN 0.720 nan 8.270 nan 0.000 0.506 27 Q N -0.105 119.648 119.800 -0.079 0.000 2.468 27 Q HA -0.148 4.194 4.340 0.003 0.000 0.289 27 Q C -0.203 175.727 176.000 -0.116 0.000 1.299 27 Q CA 0.924 56.678 55.803 -0.082 0.000 0.838 27 Q CB -2.016 26.692 28.738 -0.050 0.000 1.195 27 Q HN 0.284 nan 8.270 nan 0.000 0.456 28 V N -4.273 115.525 119.914 -0.195 0.000 3.102 28 V HA 0.610 4.731 4.120 0.003 0.000 0.312 28 V C 0.044 175.978 176.094 -0.266 0.000 1.135 28 V CA -1.214 60.943 62.300 -0.237 0.000 1.022 28 V CB 2.236 33.864 31.823 -0.325 0.000 1.056 28 V HN 0.115 nan 8.190 nan 0.000 0.436 29 D N 2.526 122.798 120.400 -0.213 0.000 2.493 29 D HA 0.203 4.844 4.640 0.003 0.000 0.240 29 D C -1.621 174.532 176.300 -0.245 0.000 1.142 29 D CA -1.202 52.694 54.000 -0.175 0.000 0.872 29 D CB 1.894 42.625 40.800 -0.116 0.000 1.173 29 D HN 0.419 nan 8.370 nan 0.000 0.467 30 P HA -0.135 nan 4.420 nan 0.000 0.217 30 P C 0.860 178.098 177.300 -0.103 0.000 1.148 30 P CA 0.905 63.905 63.100 -0.166 0.000 0.828 30 P CB 0.266 31.918 31.700 -0.081 0.000 0.783 31 N N -0.652 118.004 118.700 -0.074 0.000 2.381 31 N HA -0.130 4.612 4.740 0.003 0.000 0.182 31 N C 1.577 177.081 175.510 -0.009 0.000 1.025 31 N CA 0.788 53.823 53.050 -0.026 0.000 0.888 31 N CB -0.444 38.032 38.487 -0.020 0.000 0.965 31 N HN 0.253 nan 8.380 nan 0.000 0.438 32 K N 0.083 120.446 120.400 -0.061 0.000 2.103 32 K HA -0.074 4.247 4.320 0.003 0.000 0.207 32 K C 1.641 178.349 176.600 0.179 0.000 1.048 32 K CA 1.012 57.292 56.287 -0.011 0.000 0.930 32 K CB -0.030 32.398 32.500 -0.120 0.000 0.716 32 K HN 0.202 nan 8.250 nan 0.000 0.444 33 F N 0.221 120.131 119.950 -0.067 0.000 2.220 33 F HA -0.053 4.476 4.527 0.002 0.000 0.290 33 F C 2.121 177.879 175.800 -0.070 0.000 1.080 33 F CA 0.004 57.951 58.000 -0.088 0.000 1.318 33 F CB 0.020 38.962 39.000 -0.096 0.000 1.063 33 F HN -0.079 nan 8.300 nan 0.000 0.498 34 L N 0.025 121.335 121.223 0.144 0.000 2.141 34 L HA -0.173 4.168 4.340 0.003 0.000 0.209 34 L C 1.807 178.701 176.870 0.040 0.000 1.094 34 L CA 1.393 56.267 54.840 0.056 0.000 0.763 34 L CB -0.264 41.814 42.059 0.033 0.000 0.908 34 L HN 0.235 nan 8.230 nan 0.000 0.437 35 I N -2.067 118.535 120.570 0.053 0.000 3.673 35 I HA 0.092 4.264 4.170 0.003 0.000 0.281 35 I C 2.486 178.647 176.117 0.073 0.000 1.182 35 I CA 0.664 61.994 61.300 0.050 0.000 1.391 35 I CB -0.518 37.503 38.000 0.035 0.000 1.383 35 I HN 0.031 nan 8.210 nan 0.000 0.456 36 G N 1.873 110.720 108.800 0.078 0.000 2.459 36 G HA2 -0.177 3.784 3.960 0.003 0.000 0.217 36 G HA3 -0.177 3.784 3.960 0.003 0.000 0.217 36 G C 1.600 176.577 174.900 0.128 0.000 1.183 36 G CA 0.969 46.124 45.100 0.092 0.000 0.776 36 G HN 0.266 nan 8.290 nan 0.000 0.552 37 I N 0.324 120.954 120.570 0.100 0.000 3.035 37 I HA 0.167 4.338 4.170 0.003 0.000 0.271 37 I C 1.912 178.137 176.117 0.180 0.000 1.190 37 I CA 0.658 62.002 61.300 0.074 0.000 1.472 37 I CB -0.020 37.843 38.000 -0.227 0.000 1.116 37 I HN 0.361 nan 8.210 nan 0.000 0.443 38 G N 2.209 111.065 108.800 0.094 0.000 2.256 38 G HA2 -0.188 3.773 3.960 0.003 0.000 0.272 38 G HA3 -0.188 3.773 3.960 0.003 0.000 0.272 38 G C -0.116 174.771 174.900 -0.021 0.000 1.076 38 G CA -0.151 44.981 45.100 0.053 0.000 0.882 38 G HN 0.325 nan 8.290 nan 0.000 0.497 39 Q N -1.050 118.715 119.800 -0.060 0.000 2.375 39 Q HA 0.667 5.008 4.340 0.003 0.000 0.271 39 Q C 0.721 176.630 176.000 -0.151 0.000 1.074 39 Q CA -0.210 55.508 55.803 -0.142 0.000 0.808 39 Q CB 1.910 30.555 28.738 -0.155 0.000 1.327 39 Q HN 0.189 nan 8.270 nan 0.000 0.441 40 T N 0.298 114.699 114.554 -0.254 0.000 3.056 40 T HA 0.180 4.532 4.350 0.003 0.000 0.243 40 T C -0.340 174.293 174.700 -0.111 0.000 0.995 40 T CA 0.381 62.355 62.100 -0.210 0.000 1.091 40 T CB 0.648 69.276 68.868 -0.401 0.000 0.990 40 T HN 0.376 nan 8.240 nan 0.000 0.464 41 E N 0.757 120.870 120.200 -0.145 0.000 2.292 41 E HA 0.454 4.805 4.350 0.003 0.000 0.272 41 E C -1.331 175.242 176.600 -0.045 0.000 0.881 41 E CA -0.348 56.024 56.400 -0.046 0.000 0.754 41 E CB 2.613 32.217 29.700 -0.160 0.000 1.201 41 E HN 0.134 nan 8.360 nan 0.000 0.425 42 M N 2.670 122.273 119.600 0.004 0.000 2.205 42 M HA 0.556 5.037 4.480 0.003 0.000 0.344 42 M C -0.614 175.723 176.300 0.060 0.000 1.085 42 M CA -0.493 54.790 55.300 -0.027 0.000 1.001 42 M CB 1.028 33.553 32.600 -0.126 0.000 1.626 42 M HN 0.712 nan 8.290 nan 0.000 0.442 43 A N 4.418 127.268 122.820 0.050 0.000 2.561 43 A HA 0.381 4.702 4.320 0.003 0.000 0.234 43 A C -0.603 177.028 177.584 0.077 0.000 1.055 43 A CA -0.073 52.005 52.037 0.069 0.000 0.756 43 A CB -0.037 18.974 19.000 0.018 0.000 0.986 43 A HN 0.717 nan 8.150 nan 0.000 0.505 44 V N 2.836 122.801 119.914 0.085 0.000 2.487 44 V HA 0.325 4.447 4.120 0.003 0.000 0.298 44 V C 0.180 176.262 176.094 -0.020 0.000 1.028 44 V CA -0.446 61.903 62.300 0.081 0.000 0.860 44 V CB 1.971 33.842 31.823 0.079 0.000 0.991 44 V HN 0.893 nan 8.190 nan 0.000 0.427 45 S N 7.546 123.209 115.700 -0.061 0.000 2.430 45 S HA 0.437 4.908 4.470 0.003 0.000 0.289 45 S C -2.295 172.351 174.600 0.077 0.000 1.143 45 S CA -0.828 57.333 58.200 -0.064 0.000 1.067 45 S CB 1.124 64.076 63.200 -0.414 0.000 0.964 45 S HN 0.635 nan 8.310 nan 0.000 0.485 46 P HA 0.184 nan 4.420 nan 0.000 0.277 46 P C 0.817 178.333 177.300 0.358 0.000 1.240 46 P CA -0.481 62.769 63.100 0.250 0.000 0.798 46 P CB 0.787 32.620 31.700 0.223 0.000 0.979 47 V N 1.354 121.428 119.914 0.266 0.000 2.594 47 V HA -0.217 3.904 4.120 0.003 0.000 0.253 47 V C 2.247 178.351 176.094 0.017 0.000 1.069 47 V CA 2.279 64.565 62.300 -0.023 0.000 1.082 47 V CB -1.454 30.197 31.823 -0.286 0.000 0.680 47 V HN 0.708 nan 8.190 nan 0.000 0.469 48 N N 0.010 118.807 118.700 0.162 0.000 2.521 48 N HA -0.110 4.632 4.740 0.003 0.000 0.188 48 N C 0.563 176.255 175.510 0.302 0.000 1.146 48 N CA 0.542 53.746 53.050 0.257 0.000 0.893 48 N CB -0.083 38.515 38.487 0.185 0.000 0.975 48 N HN 0.405 nan 8.380 nan 0.000 0.451 49 Q N 1.748 121.722 119.800 0.290 0.000 2.394 49 Q HA 0.196 4.538 4.340 0.003 0.000 0.259 49 Q C -0.787 175.439 176.000 0.377 0.000 1.021 49 Q CA -0.443 55.562 55.803 0.337 0.000 0.805 49 Q CB 1.573 30.508 28.738 0.329 0.000 1.226 49 Q HN 0.470 nan 8.270 nan 0.000 0.476 50 D N 0.275 120.872 120.400 0.329 0.000 2.569 50 D HA 0.170 4.812 4.640 0.003 0.000 0.266 50 D C 1.318 177.777 176.300 0.265 0.000 1.164 50 D CA -0.762 53.421 54.000 0.306 0.000 1.071 50 D CB 0.615 41.542 40.800 0.212 0.000 1.183 50 D HN 0.412 nan 8.370 nan 0.000 0.613 51 I N -1.773 118.930 120.570 0.221 0.000 2.454 51 I HA -0.137 4.034 4.170 0.003 0.000 0.254 51 I C 1.575 177.739 176.117 0.079 0.000 1.156 51 I CA 0.632 62.024 61.300 0.154 0.000 1.433 51 I CB -0.324 37.756 38.000 0.134 0.000 1.082 51 I HN 0.120 nan 8.210 nan 0.000 0.432 52 V N 1.804 121.755 119.914 0.061 0.000 2.283 52 V HA -0.215 3.906 4.120 0.003 0.000 0.243 52 V C 3.001 178.978 176.094 -0.195 0.000 1.039 52 V CA 2.189 64.422 62.300 -0.112 0.000 1.016 52 V CB -0.735 30.963 31.823 -0.208 0.000 0.650 52 V HN 0.730 nan 8.190 nan 0.000 0.449 53 S N -0.246 115.434 115.700 -0.035 0.000 2.383 53 S HA -0.219 4.252 4.470 0.003 0.000 0.227 53 S C 2.023 176.604 174.600 -0.031 0.000 1.026 53 S CA 1.719 59.924 58.200 0.009 0.000 0.981 53 S CB -0.522 62.864 63.200 0.309 0.000 0.818 53 S HN 0.468 nan 8.310 nan 0.000 0.472 54 M N 1.448 121.088 119.600 0.065 0.000 2.086 54 M HA -0.006 4.475 4.480 0.003 0.000 0.261 54 M C 2.628 178.940 176.300 0.020 0.000 1.067 54 M CA 1.654 57.017 55.300 0.106 0.000 1.116 54 M CB -1.228 31.537 32.600 0.275 0.000 1.348 54 M HN 0.594 nan 8.290 nan 0.000 0.407 55 G N 0.015 108.806 108.800 -0.014 0.000 2.421 55 G HA2 -0.160 3.802 3.960 0.003 0.000 0.216 55 G HA3 -0.160 3.802 3.960 0.003 0.000 0.216 55 G C 1.621 176.438 174.900 -0.139 0.000 1.171 55 G CA 1.074 46.141 45.100 -0.056 0.000 0.775 55 G HN 0.542 nan 8.290 nan 0.000 0.543 56 A N 1.255 123.911 122.820 -0.272 0.000 1.908 56 A HA -0.127 4.195 4.320 0.003 0.000 0.218 56 A C 2.294 179.753 177.584 -0.209 0.000 1.181 56 A CA 1.950 53.718 52.037 -0.448 0.000 0.627 56 A CB -0.490 17.889 19.000 -1.035 0.000 0.818 56 A HN 0.355 nan 8.150 nan 0.000 0.445 57 N N 0.344 118.957 118.700 -0.144 0.000 2.166 57 N HA -0.101 4.640 4.740 0.003 0.000 0.186 57 N C 1.842 177.315 175.510 -0.062 0.000 1.019 57 N CA 1.510 54.467 53.050 -0.155 0.000 0.856 57 N CB -0.521 37.490 38.487 -0.793 0.000 0.993 57 N HN 0.487 nan 8.380 nan 0.000 0.426 58 A N 0.562 123.381 122.820 -0.002 0.000 1.969 58 A HA 0.131 4.453 4.320 0.003 0.000 0.218 58 A C 2.244 179.864 177.584 0.059 0.000 1.169 58 A CA 1.673 53.769 52.037 0.097 0.000 0.635 58 A CB -0.421 18.663 19.000 0.141 0.000 0.810 58 A HN 0.314 nan 8.150 nan 0.000 0.445 59 A N 0.718 123.543 122.820 0.007 0.000 1.984 59 A HA 0.016 4.338 4.320 0.003 0.000 0.214 59 A C 1.999 179.593 177.584 0.016 0.000 1.173 59 A CA 1.270 53.305 52.037 -0.004 0.000 0.673 59 A CB -0.361 18.604 19.000 -0.059 0.000 0.830 59 A HN 0.658 nan 8.150 nan 0.000 0.453 60 K N -0.277 120.147 120.400 0.040 0.000 2.147 60 K HA -0.153 4.168 4.320 0.003 0.000 0.205 60 K C 0.396 177.032 176.600 0.061 0.000 1.049 60 K CA 1.697 58.035 56.287 0.086 0.000 0.936 60 K CB -0.280 32.352 32.500 0.221 0.000 0.722 60 K HN 0.195 nan 8.250 nan 0.000 0.446 61 D N 1.244 121.676 120.400 0.054 0.000 2.355 61 D HA 0.022 4.663 4.640 0.003 0.000 0.218 61 D C 1.571 177.897 176.300 0.044 0.000 1.004 61 D CA 0.710 54.735 54.000 0.041 0.000 0.880 61 D CB 0.213 41.035 40.800 0.038 0.000 0.911 61 D HN 0.601 nan 8.370 nan 0.000 0.528 62 I N -1.793 118.807 120.570 0.049 0.000 3.974 62 I HA 0.280 4.451 4.170 0.003 0.000 0.334 62 I C 0.093 176.235 176.117 0.042 0.000 1.437 62 I CA -0.441 60.892 61.300 0.056 0.000 1.113 62 I CB 0.030 38.074 38.000 0.074 0.000 1.063 62 I HN -0.259 nan 8.210 nan 0.000 0.400 63 I N -0.131 120.457 120.570 0.029 0.000 2.498 63 I HA 0.646 4.818 4.170 0.003 0.000 0.290 63 I C 0.201 176.329 176.117 0.018 0.000 1.032 63 I CA -0.577 60.735 61.300 0.020 0.000 1.073 63 I CB 2.020 40.022 38.000 0.003 0.000 1.251 63 I HN 0.062 nan 8.210 nan 0.000 0.426 64 T N -0.203 114.363 114.554 0.019 0.000 2.862 64 T HA 0.278 4.629 4.350 0.003 0.000 0.276 64 T C 0.619 175.323 174.700 0.008 0.000 0.974 64 T CA -0.305 61.804 62.100 0.015 0.000 0.966 64 T CB 1.319 70.199 68.868 0.020 0.000 1.072 64 T HN 0.616 nan 8.240 nan 0.000 0.538 65 D N -0.008 120.395 120.400 0.005 0.000 2.123 65 D HA -0.096 4.546 4.640 0.003 0.000 0.196 65 D C 1.896 178.199 176.300 0.005 0.000 0.992 65 D CA 1.413 55.413 54.000 0.001 0.000 0.833 65 D CB -0.264 40.536 40.800 -0.000 0.000 0.954 65 D HN 0.799 nan 8.370 nan 0.000 0.455 66 E N 0.806 121.014 120.200 0.012 0.000 2.077 66 E HA -0.149 4.203 4.350 0.003 0.000 0.193 66 E C 1.433 178.046 176.600 0.022 0.000 0.989 66 E CA 1.204 57.615 56.400 0.018 0.000 0.800 66 E CB -0.052 29.660 29.700 0.022 0.000 0.746 66 E HN 0.110 nan 8.360 nan 0.000 0.452 67 D N 0.365 120.778 120.400 0.022 0.000 2.133 67 D HA -0.173 4.469 4.640 0.003 0.000 0.195 67 D C 1.675 177.984 176.300 0.016 0.000 0.997 67 D CA 1.136 55.150 54.000 0.024 0.000 0.840 67 D CB -0.156 40.656 40.800 0.020 0.000 0.947 67 D HN 0.238 nan 8.370 nan 0.000 0.452 68 K N 0.501 120.902 120.400 0.001 0.000 2.211 68 K HA -0.115 4.206 4.320 0.003 0.000 0.204 68 K C 1.959 178.560 176.600 0.001 0.000 1.047 68 K CA 0.875 57.151 56.287 -0.018 0.000 0.935 68 K CB 0.071 32.547 32.500 -0.040 0.000 0.728 68 K HN 0.128 nan 8.250 nan 0.000 0.452 69 K N 0.418 120.830 120.400 0.021 0.000 2.296 69 K HA -0.053 4.269 4.320 0.003 0.000 0.200 69 K C 1.444 178.083 176.600 0.065 0.000 1.048 69 K CA 0.885 57.198 56.287 0.043 0.000 0.966 69 K CB 0.212 32.736 32.500 0.040 0.000 0.754 69 K HN 0.048 nan 8.250 nan 0.000 0.466 70 K N 0.262 120.698 120.400 0.060 0.000 2.360 70 K HA 0.204 4.526 4.320 0.003 0.000 0.196 70 K C 0.141 176.797 176.600 0.093 0.000 1.049 70 K CA -0.068 56.266 56.287 0.077 0.000 1.049 70 K CB 0.618 33.159 32.500 0.068 0.000 0.881 70 K HN 0.001 nan 8.250 nan 0.000 0.542 71 I N 1.626 122.241 120.570 0.075 0.000 2.494 71 I HA -0.026 4.146 4.170 0.003 0.000 0.289 71 I C 1.277 177.454 176.117 0.101 0.000 1.106 71 I CA 0.005 61.347 61.300 0.071 0.000 1.369 71 I CB 1.148 39.167 38.000 0.032 0.000 1.410 71 I HN 0.224 nan 8.210 nan 0.000 0.523 72 G N 7.167 116.041 108.800 0.123 0.000 2.744 72 G HA2 0.253 4.215 3.960 0.003 0.000 0.211 72 G HA3 0.253 4.215 3.960 0.003 0.000 0.211 72 G C 0.527 175.431 174.900 0.007 0.000 1.146 72 G CA -0.021 45.169 45.100 0.151 0.000 0.787 72 G HN 0.476 nan 8.290 nan 0.000 0.534 73 M N 0.348 119.888 119.600 -0.101 0.000 2.484 73 M HA 0.421 4.902 4.480 0.003 0.000 0.289 73 M C -1.792 174.410 176.300 -0.163 0.000 1.206 73 M CA -0.614 54.578 55.300 -0.180 0.000 0.892 73 M CB 3.279 35.670 32.600 -0.348 0.000 1.712 73 M HN -0.284 nan 8.290 nan 0.000 0.462 74 V N 3.982 123.783 119.914 -0.189 0.000 2.407 74 V HA 0.559 4.680 4.120 0.003 0.000 0.291 74 V C -0.628 175.236 176.094 -0.383 0.000 1.018 74 V CA -0.440 61.738 62.300 -0.203 0.000 0.842 74 V CB 1.713 33.482 31.823 -0.090 0.000 0.996 74 V HN 0.680 nan 8.190 nan 0.000 0.426 75 I N 5.147 125.463 120.570 -0.423 0.000 2.389 75 I HA 0.485 4.657 4.170 0.003 0.000 0.288 75 I C -0.514 175.384 176.117 -0.364 0.000 0.999 75 I CA -0.885 60.055 61.300 -0.599 0.000 1.129 75 I CB 2.116 39.721 38.000 -0.658 0.000 1.288 75 I HN 0.237 nan 8.210 nan 0.000 0.444 76 V N 5.594 125.320 119.914 -0.312 0.000 2.370 76 V HA 0.556 4.677 4.120 0.003 0.000 0.279 76 V C 0.448 176.461 176.094 -0.134 0.000 1.029 76 V CA -0.475 61.717 62.300 -0.180 0.000 0.870 76 V CB 1.485 33.234 31.823 -0.123 0.000 0.984 76 V HN 0.835 nan 8.190 nan 0.000 0.451 77 A N 4.014 126.771 122.820 -0.105 0.000 2.274 77 A HA 0.809 5.131 4.320 0.003 0.000 0.309 77 A C 0.015 177.595 177.584 -0.006 0.000 1.226 77 A CA -0.261 51.738 52.037 -0.063 0.000 0.853 77 A CB 1.173 20.123 19.000 -0.084 0.000 1.146 77 A HN 0.809 nan 8.150 nan 0.000 0.518 78 T N 0.721 115.287 114.554 0.020 0.000 2.886 78 T HA 0.426 4.778 4.350 0.003 0.000 0.330 78 T C -0.413 174.327 174.700 0.067 0.000 1.488 78 T CA 0.031 62.170 62.100 0.065 0.000 1.054 78 T CB 1.132 70.041 68.868 0.069 0.000 1.348 78 T HN 0.777 nan 8.240 nan 0.000 0.489 79 E N 1.279 121.539 120.200 0.100 0.000 2.693 79 E HA 0.378 4.730 4.350 0.003 0.000 0.214 79 E C -0.144 176.538 176.600 0.138 0.000 0.990 79 E CA -0.517 55.931 56.400 0.080 0.000 1.047 79 E CB 0.573 30.265 29.700 -0.012 0.000 1.039 79 E HN 0.233 nan 8.360 nan 0.000 0.475 80 S N 1.019 116.816 115.700 0.161 0.000 2.592 80 S HA 0.447 4.919 4.470 0.003 0.000 0.243 80 S C 0.214 174.894 174.600 0.133 0.000 1.160 80 S CA -0.376 57.930 58.200 0.176 0.000 1.145 80 S CB 0.807 64.138 63.200 0.218 0.000 0.909 80 S HN 0.468 nan 8.310 nan 0.000 0.487 81 A N 1.310 124.190 122.820 0.101 0.000 2.483 81 A HA 0.381 4.702 4.320 0.003 0.000 0.238 81 A C 1.346 178.976 177.584 0.076 0.000 1.070 81 A CA -0.237 51.848 52.037 0.080 0.000 0.770 81 A CB 0.167 19.204 19.000 0.063 0.000 1.008 81 A HN 0.767 nan 8.150 nan 0.000 0.497 82 V N -1.473 118.483 119.914 0.070 0.000 3.650 82 V HA 0.256 4.378 4.120 0.003 0.000 0.271 82 V C 0.349 176.470 176.094 0.045 0.000 1.281 82 V CA 0.836 63.172 62.300 0.058 0.000 1.120 82 V CB -0.403 31.461 31.823 0.069 0.000 0.856 82 V HN 0.760 nan 8.190 nan 0.000 0.443 83 D N -0.394 120.033 120.400 0.046 0.000 2.819 83 D HA 0.640 5.281 4.640 0.003 0.000 0.232 83 D C 0.591 176.913 176.300 0.037 0.000 1.160 83 D CA 0.245 54.268 54.000 0.038 0.000 0.858 83 D CB 2.821 43.644 40.800 0.038 0.000 1.610 83 D HN 0.081 nan 8.370 nan 0.000 0.481 84 A N 1.939 124.779 122.820 0.032 0.000 2.123 84 A HA 0.295 4.617 4.320 0.003 0.000 0.214 84 A C 1.222 178.824 177.584 0.030 0.000 1.152 84 A CA 1.558 53.614 52.037 0.032 0.000 0.728 84 A CB 0.157 19.174 19.000 0.028 0.000 0.814 84 A HN 0.520 nan 8.150 nan 0.000 0.464 85 A N -0.646 122.191 122.820 0.028 0.000 1.971 85 A HA 0.344 4.666 4.320 0.003 0.000 0.200 85 A C 1.011 178.611 177.584 0.027 0.000 1.658 85 A CA 0.464 52.516 52.037 0.025 0.000 0.962 85 A CB -0.089 18.923 19.000 0.019 0.000 1.053 85 A HN 0.261 nan 8.150 nan 0.000 0.533 86 K N 1.648 122.064 120.400 0.026 0.000 2.349 86 K HA 0.499 4.821 4.320 0.003 0.000 0.289 86 K C -0.062 176.553 176.600 0.026 0.000 1.064 86 K CA 0.049 56.350 56.287 0.024 0.000 0.947 86 K CB 0.548 33.062 32.500 0.024 0.000 1.007 86 K HN 0.367 nan 8.250 nan 0.000 0.478 87 A N 4.007 126.842 122.820 0.025 0.000 2.488 87 A HA 0.246 4.568 4.320 0.003 0.000 0.249 87 A C 1.230 178.812 177.584 -0.004 0.000 1.083 87 A CA 0.476 52.525 52.037 0.021 0.000 0.768 87 A CB 0.404 19.425 19.000 0.035 0.000 1.017 87 A HN 0.995 nan 8.150 nan 0.000 0.496 88 A N 2.809 125.623 122.820 -0.009 0.000 2.076 88 A HA 0.093 4.414 4.320 0.003 0.000 0.220 88 A C 2.283 179.824 177.584 -0.071 0.000 1.160 88 A CA 2.156 54.175 52.037 -0.030 0.000 0.653 88 A CB -0.740 18.248 19.000 -0.019 0.000 0.801 88 A HN 1.706 nan 8.150 nan 0.000 0.455 89 A N -0.510 122.262 122.820 -0.080 0.000 1.978 89 A HA -0.015 4.307 4.320 0.003 0.000 0.220 89 A C 2.186 179.724 177.584 -0.076 0.000 1.170 89 A CA 1.785 53.757 52.037 -0.109 0.000 0.636 89 A CB -0.764 18.136 19.000 -0.167 0.000 0.810 89 A HN 0.393 nan 8.150 nan 0.000 0.448 90 V N -0.151 119.726 119.914 -0.062 0.000 2.307 90 V HA -0.319 3.802 4.120 0.003 0.000 0.245 90 V C 2.628 178.707 176.094 -0.025 0.000 1.045 90 V CA 2.248 64.516 62.300 -0.053 0.000 1.024 90 V CB -0.977 30.820 31.823 -0.044 0.000 0.651 90 V HN 0.662 nan 8.190 nan 0.000 0.449 91 Q N -0.333 119.434 119.800 -0.056 0.000 2.050 91 Q HA -0.164 4.177 4.340 0.003 0.000 0.202 91 Q C 2.268 178.155 176.000 -0.187 0.000 0.980 91 Q CA 1.898 57.639 55.803 -0.103 0.000 0.840 91 Q CB -0.286 28.381 28.738 -0.119 0.000 0.898 91 Q HN 0.568 nan 8.270 nan 0.000 0.424 92 I N -0.021 120.427 120.570 -0.202 0.000 2.286 92 I HA -0.294 3.878 4.170 0.003 0.000 0.248 92 I C 2.446 178.449 176.117 -0.191 0.000 1.115 92 I CA 1.483 62.623 61.300 -0.267 0.000 1.392 92 I CB -0.352 37.508 38.000 -0.234 0.000 1.065 92 I HN 0.306 nan 8.210 nan 0.000 0.418 93 H N 1.101 120.059 119.070 -0.187 0.000 2.352 93 H HA -0.216 4.341 4.556 0.003 0.000 0.299 93 H C 2.108 177.356 175.328 -0.134 0.000 1.097 93 H CA 2.311 58.272 56.048 -0.146 0.000 1.311 93 H CB -0.129 29.563 29.762 -0.117 0.000 1.377 93 H HN 0.303 nan 8.280 nan 0.000 0.504 94 N N -0.078 118.609 118.700 -0.022 0.000 2.058 94 N HA -0.158 4.583 4.740 0.003 0.000 0.191 94 N C 1.962 177.391 175.510 -0.135 0.000 1.037 94 N CA 1.333 54.344 53.050 -0.065 0.000 0.848 94 N CB -0.040 38.442 38.487 -0.009 0.000 1.021 94 N HN 0.392 nan 8.380 nan 0.000 0.422 95 L N 0.941 122.046 121.223 -0.197 0.000 2.081 95 L HA -0.168 4.173 4.340 0.003 0.000 0.212 95 L C 2.157 178.924 176.870 -0.171 0.000 1.080 95 L CA 0.996 55.694 54.840 -0.237 0.000 0.754 95 L CB -0.311 41.369 42.059 -0.632 0.000 0.893 95 L HN 0.319 nan 8.230 nan 0.000 0.433 96 L N -0.603 120.474 121.223 -0.243 0.000 2.558 96 L HA 0.118 4.460 4.340 0.003 0.000 0.225 96 L C 1.412 178.199 176.870 -0.138 0.000 1.128 96 L CA 0.443 55.187 54.840 -0.159 0.000 0.868 96 L CB -0.494 41.446 42.059 -0.198 0.000 1.006 96 L HN 0.494 nan 8.230 nan 0.000 0.454 97 G N 1.416 110.104 108.800 -0.186 0.000 2.198 97 G HA2 -0.298 3.664 3.960 0.003 0.000 0.260 97 G HA3 -0.298 3.664 3.960 0.003 0.000 0.260 97 G C 0.258 175.016 174.900 -0.237 0.000 1.025 97 G CA -0.037 44.957 45.100 -0.177 0.000 0.769 97 G HN 0.322 nan 8.290 nan 0.000 0.507 98 I N 0.635 120.961 120.570 -0.407 0.000 2.754 98 I HA 0.216 4.387 4.170 0.003 0.000 0.285 98 I C 1.291 177.206 176.117 -0.338 0.000 1.166 98 I CA -0.394 60.677 61.300 -0.382 0.000 1.417 98 I CB 0.610 38.371 38.000 -0.398 0.000 1.382 98 I HN 0.518 nan 8.210 nan 0.000 0.588 99 Q N 7.723 127.463 119.800 -0.099 0.000 2.333 99 Q HA 0.034 4.375 4.340 0.003 0.000 0.299 99 Q C -2.264 173.774 176.000 0.064 0.000 1.067 99 Q CA -0.562 55.231 55.803 -0.016 0.000 0.943 99 Q CB -0.194 28.577 28.738 0.054 0.000 1.233 99 Q HN 0.323 nan 8.270 nan 0.000 0.401 100 P HA -0.025 nan 4.420 nan 0.000 0.225 100 P C -0.646 176.486 177.300 -0.280 0.000 1.156 100 P CA 0.808 63.806 63.100 -0.169 0.000 0.787 100 P CB 0.175 31.597 31.700 -0.463 0.000 0.802 101 F N 0.700 120.702 119.950 0.087 0.000 2.640 101 F HA 0.439 4.968 4.527 0.002 0.000 0.354 101 F C 0.892 176.728 175.800 0.060 0.000 1.213 101 F CA -0.588 57.445 58.000 0.056 0.000 1.314 101 F CB -0.387 38.644 39.000 0.052 0.000 1.679 101 F HN -0.100 nan 8.300 nan 0.000 0.622 102 A N 1.691 124.581 122.820 0.117 0.000 2.449 102 A HA 0.720 5.042 4.320 0.003 0.000 0.302 102 A C -0.351 177.222 177.584 -0.018 0.000 1.048 102 A CA -1.067 51.009 52.037 0.065 0.000 0.708 102 A CB 1.251 20.302 19.000 0.085 0.000 1.274 102 A HN 0.476 nan 8.150 nan 0.000 0.410 103 R N 0.186 120.696 120.500 0.016 0.000 2.389 103 R HA 0.427 4.768 4.340 0.003 0.000 0.295 103 R C -1.075 175.230 176.300 0.009 0.000 1.075 103 R CA 0.066 56.202 56.100 0.060 0.000 1.005 103 R CB 0.517 30.919 30.300 0.169 0.000 0.987 103 R HN 0.604 nan 8.270 nan 0.000 0.452 104 C N 4.595 123.911 119.300 0.028 0.000 2.364 104 C HA 0.669 5.131 4.460 0.003 0.000 0.324 104 C C -0.771 174.277 174.990 0.096 0.000 1.234 104 C CA -0.781 58.197 59.018 -0.067 0.000 1.417 104 C CB -0.329 27.317 27.740 -0.158 0.000 2.101 104 C HN 0.887 nan 8.230 nan 0.000 0.466 105 F N 0.308 120.205 119.950 -0.089 0.000 2.773 105 F HA 0.693 5.221 4.527 0.003 0.000 0.314 105 F C -0.876 174.887 175.800 -0.061 0.000 1.160 105 F CA -1.066 56.893 58.000 -0.068 0.000 0.920 105 F CB 0.773 39.735 39.000 -0.064 0.000 1.323 105 F HN 0.359 nan 8.300 nan 0.000 0.457 106 E N 1.554 121.831 120.200 0.129 0.000 2.248 106 E HA 0.582 4.934 4.350 0.003 0.000 0.272 106 E C -1.113 175.585 176.600 0.164 0.000 1.008 106 E CA -1.029 55.396 56.400 0.041 0.000 0.856 106 E CB 2.020 31.745 29.700 0.042 0.000 1.120 106 E HN 0.556 nan 8.360 nan 0.000 0.397 107 M N 1.980 121.616 119.600 0.059 0.000 2.436 107 M HA 0.353 4.834 4.480 0.003 0.000 0.331 107 M C -0.485 175.837 176.300 0.038 0.000 1.135 107 M CA -0.590 54.759 55.300 0.081 0.000 0.987 107 M CB 1.767 34.390 32.600 0.038 0.000 1.687 107 M HN 0.123 nan 8.290 nan 0.000 0.445 108 K N 2.822 123.253 120.400 0.050 0.000 2.541 108 K HA 0.411 4.732 4.320 0.003 0.000 0.250 108 K C -1.647 174.982 176.600 0.050 0.000 0.950 108 K CA -0.192 56.120 56.287 0.041 0.000 0.805 108 K CB 1.572 34.100 32.500 0.046 0.000 1.166 108 K HN 0.634 nan 8.250 nan 0.000 0.430 109 E N 3.953 124.180 120.200 0.045 0.000 2.721 109 E HA 0.298 4.649 4.350 0.003 0.000 0.392 109 E C -0.894 175.701 176.600 -0.008 0.000 1.068 109 E CA 0.286 56.714 56.400 0.048 0.000 0.744 109 E CB 0.216 30.004 29.700 0.146 0.000 1.593 109 E HN 0.908 nan 8.360 nan 0.000 0.382 113 A N 1.395 124.108 122.820 -0.178 0.000 2.067 113 A HA 0.199 4.521 4.320 0.003 0.000 0.219 113 A C 2.130 179.554 177.584 -0.267 0.000 1.158 113 A CA 1.721 53.606 52.037 -0.252 0.000 0.661 113 A CB -1.016 17.935 19.000 -0.082 0.000 0.801 113 A HN 0.815 nan 8.150 nan 0.000 0.452 114 A N -0.993 121.719 122.820 -0.180 0.000 2.121 114 A HA 0.001 4.322 4.320 0.003 0.000 0.218 114 A C 2.173 179.587 177.584 -0.284 0.000 1.154 114 A CA 1.966 53.870 52.037 -0.221 0.000 0.679 114 A CB -0.828 18.041 19.000 -0.218 0.000 0.795 114 A HN 0.412 nan 8.150 nan 0.000 0.458 115 T N 0.735 115.124 114.554 -0.275 0.000 2.732 115 T HA -0.055 4.297 4.350 0.003 0.000 0.261 115 T C -0.254 174.245 174.700 -0.335 0.000 1.040 115 T CA 1.530 63.479 62.100 -0.250 0.000 1.145 115 T CB -0.989 67.752 68.868 -0.211 0.000 0.866 115 T HN 0.443 nan 8.240 nan 0.000 0.427 116 P HA -0.035 nan 4.420 nan 0.000 0.218 116 P C 1.374 178.577 177.300 -0.161 0.000 1.148 116 P CA 1.268 64.233 63.100 -0.225 0.000 0.822 116 P CB -0.175 31.417 31.700 -0.181 0.000 0.784 117 A N 1.104 123.805 122.820 -0.198 0.000 1.858 117 A HA -0.179 4.142 4.320 0.003 0.000 0.216 117 A C 2.331 179.805 177.584 -0.183 0.000 1.190 117 A CA 2.121 54.051 52.037 -0.177 0.000 0.617 117 A CB -1.641 17.224 19.000 -0.225 0.000 0.827 117 A HN 0.347 nan 8.150 nan 0.000 0.443 118 I N -3.591 116.840 120.570 -0.230 0.000 2.439 118 I HA -0.171 4.001 4.170 0.003 0.000 0.251 118 I C 2.118 178.133 176.117 -0.169 0.000 1.139 118 I CA 1.439 62.613 61.300 -0.210 0.000 1.438 118 I CB -0.520 37.327 38.000 -0.255 0.000 1.085 118 I HN 0.157 nan 8.210 nan 0.000 0.427 119 Q N 1.624 121.310 119.800 -0.189 0.000 2.049 119 Q HA -0.005 4.337 4.340 0.003 0.000 0.198 119 Q C 2.448 178.406 176.000 -0.069 0.000 0.971 119 Q CA 1.559 57.270 55.803 -0.154 0.000 0.833 119 Q CB -0.304 28.332 28.738 -0.171 0.000 0.896 119 Q HN 0.611 nan 8.270 nan 0.000 0.434 120 L N 0.146 121.342 121.223 -0.046 0.000 2.156 120 L HA -0.073 4.269 4.340 0.003 0.000 0.208 120 L C 2.449 179.345 176.870 0.043 0.000 1.095 120 L CA 0.713 55.561 54.840 0.014 0.000 0.770 120 L CB -0.632 41.448 42.059 0.035 0.000 0.914 120 L HN 0.088 nan 8.230 nan 0.000 0.439 121 A N 0.650 123.464 122.820 -0.011 0.000 1.908 121 A HA -0.287 4.035 4.320 0.003 0.000 0.218 121 A C 2.418 180.040 177.584 0.064 0.000 1.181 121 A CA 2.210 54.249 52.037 0.004 0.000 0.627 121 A CB -0.458 18.497 19.000 -0.074 0.000 0.818 121 A HN 0.375 nan 8.150 nan 0.000 0.445 122 K N -0.682 119.715 120.400 -0.004 0.000 2.057 122 K HA -0.192 4.130 4.320 0.003 0.000 0.206 122 K C 1.323 177.927 176.600 0.007 0.000 1.050 122 K CA 1.669 57.940 56.287 -0.028 0.000 0.935 122 K CB -0.213 32.254 32.500 -0.056 0.000 0.715 122 K HN 0.369 nan 8.250 nan 0.000 0.439 123 D N -0.205 120.218 120.400 0.038 0.000 2.117 123 D HA -0.181 4.461 4.640 0.003 0.000 0.198 123 D C 1.705 178.054 176.300 0.082 0.000 0.982 123 D CA 0.979 55.009 54.000 0.051 0.000 0.828 123 D CB -0.338 40.494 40.800 0.054 0.000 0.967 123 D HN 0.315 nan 8.370 nan 0.000 0.464 124 Y N 1.480 121.781 120.300 0.002 0.000 2.165 124 Y HA -0.174 4.378 4.550 0.002 0.000 0.286 124 Y C 2.107 178.025 175.900 0.029 0.000 1.155 124 Y CA 1.389 59.501 58.100 0.020 0.000 1.164 124 Y CB -0.357 38.120 38.460 0.028 0.000 0.978 124 Y HN -0.085 nan 8.280 nan 0.000 0.513 125 L N -0.162 121.091 121.223 0.050 0.000 2.291 125 L HA -0.114 4.228 4.340 0.003 0.000 0.214 125 L C 2.750 179.651 176.870 0.052 0.000 1.120 125 L CA 0.654 55.491 54.840 -0.006 0.000 0.799 125 L CB -0.872 41.131 42.059 -0.094 0.000 0.925 125 L HN 0.387 nan 8.230 nan 0.000 0.446 126 A N 0.432 123.259 122.820 0.012 0.000 1.927 126 A HA -0.266 4.056 4.320 0.003 0.000 0.220 126 A C 2.196 179.826 177.584 0.077 0.000 1.185 126 A CA 2.557 54.637 52.037 0.072 0.000 0.639 126 A CB -0.838 18.179 19.000 0.029 0.000 0.820 126 A HN 0.505 nan 8.150 nan 0.000 0.451 127 T N -3.790 110.758 114.554 -0.010 0.000 3.145 127 T HA 0.388 4.739 4.350 0.003 0.000 0.255 127 T C 0.467 175.126 174.700 -0.068 0.000 1.039 127 T CA -0.306 61.770 62.100 -0.040 0.000 0.928 127 T CB -0.053 68.776 68.868 -0.065 0.000 1.029 127 T HN 0.383 nan 8.240 nan 0.000 0.554 128 R N 1.822 122.297 120.500 -0.040 0.000 2.564 128 R HA 0.305 4.646 4.340 0.003 0.000 0.282 128 R C -2.192 174.113 176.300 0.009 0.000 1.573 128 R CA -1.833 54.234 56.100 -0.056 0.000 1.588 128 R CB 1.182 31.383 30.300 -0.165 0.000 1.154 128 R HN 0.096 nan 8.270 nan 0.000 0.606 129 P HA -0.145 nan 4.420 nan 0.000 0.220 129 P C -0.086 177.073 177.300 -0.235 0.000 1.148 129 P CA 1.264 64.085 63.100 -0.464 0.000 0.803 129 P CB 0.258 31.767 31.700 -0.318 0.000 0.782 130 N N -0.918 117.744 118.700 -0.064 0.000 2.235 130 N HA 0.091 4.833 4.740 0.003 0.000 0.209 130 N C 0.275 175.826 175.510 0.069 0.000 1.122 130 N CA -0.155 52.896 53.050 0.003 0.000 0.845 130 N CB 0.373 38.858 38.487 -0.003 0.000 1.004 130 N HN 0.263 nan 8.380 nan 0.000 0.499 131 E N 0.629 120.902 120.200 0.121 0.000 2.232 131 E HA 0.426 4.778 4.350 0.003 0.000 0.264 131 E C -0.479 176.231 176.600 0.184 0.000 0.973 131 E CA -0.538 55.956 56.400 0.158 0.000 0.849 131 E CB 1.731 31.549 29.700 0.195 0.000 1.198 131 E HN -0.003 nan 8.360 nan 0.000 0.407 132 K N 0.206 120.697 120.400 0.151 0.000 2.433 132 K HA 0.637 4.958 4.320 0.003 0.000 0.252 132 K C -1.345 175.309 176.600 0.089 0.000 1.015 132 K CA -0.844 55.507 56.287 0.107 0.000 0.860 132 K CB 2.292 34.833 32.500 0.068 0.000 1.359 132 K HN 0.133 nan 8.250 nan 0.000 0.452 133 V N 1.911 121.843 119.914 0.031 0.000 2.709 133 V HA 0.352 4.474 4.120 0.003 0.000 0.308 133 V C -1.307 174.748 176.094 -0.065 0.000 1.062 133 V CA -0.967 61.312 62.300 -0.035 0.000 0.901 133 V CB 1.813 33.591 31.823 -0.075 0.000 1.003 133 V HN 0.511 nan 8.190 nan 0.000 0.425 134 L N 5.826 126.995 121.223 -0.091 0.000 2.272 134 L HA 0.720 5.061 4.340 0.003 0.000 0.289 134 L C -0.586 176.194 176.870 -0.150 0.000 1.032 134 L CA 0.114 54.895 54.840 -0.098 0.000 0.810 134 L CB 1.515 43.525 42.059 -0.082 0.000 1.205 134 L HN 0.454 nan 8.230 nan 0.000 0.422 135 V N 6.923 126.744 119.914 -0.154 0.000 2.495 135 V HA 0.520 4.642 4.120 0.003 0.000 0.298 135 V C -0.121 175.875 176.094 -0.163 0.000 1.031 135 V CA -0.409 61.774 62.300 -0.195 0.000 0.871 135 V CB 1.733 33.417 31.823 -0.231 0.000 0.988 135 V HN 0.611 nan 8.190 nan 0.000 0.432 136 I N 3.954 124.431 120.570 -0.156 0.000 2.447 136 I HA 0.653 4.825 4.170 0.003 0.000 0.287 136 I C 0.238 176.303 176.117 -0.087 0.000 1.023 136 I CA -0.543 60.694 61.300 -0.104 0.000 1.083 136 I CB 1.909 39.854 38.000 -0.091 0.000 1.245 136 I HN 0.665 nan 8.210 nan 0.000 0.434 137 A N 4.240 127.029 122.820 -0.051 0.000 2.289 137 A HA 0.743 5.064 4.320 0.003 0.000 0.298 137 A C -0.148 177.467 177.584 0.052 0.000 1.208 137 A CA -0.261 51.777 52.037 0.002 0.000 0.845 137 A CB 0.921 19.946 19.000 0.041 0.000 1.125 137 A HN 0.621 nan 8.150 nan 0.000 0.517 138 T N 1.785 116.379 114.554 0.066 0.000 3.032 138 T HA 0.586 4.938 4.350 0.003 0.000 0.312 138 T C -1.918 172.855 174.700 0.122 0.000 1.078 138 T CA -0.508 61.648 62.100 0.094 0.000 1.028 138 T CB 1.029 69.939 68.868 0.069 0.000 1.091 138 T HN 0.712 nan 8.240 nan 0.000 0.457 139 D N 1.577 122.057 120.400 0.133 0.000 2.683 139 D HA 0.374 5.015 4.640 0.003 0.000 0.246 139 D C -1.118 175.227 176.300 0.075 0.000 1.238 139 D CA -0.234 53.860 54.000 0.157 0.000 0.759 139 D CB 2.352 43.299 40.800 0.245 0.000 1.349 139 D HN 0.676 nan 8.370 nan 0.000 0.426 140 T N -1.380 113.210 114.554 0.061 0.000 2.864 140 T HA 0.716 5.067 4.350 0.003 0.000 0.299 140 T C -0.239 174.368 174.700 -0.154 0.000 1.011 140 T CA -0.818 61.237 62.100 -0.074 0.000 0.975 140 T CB 1.332 70.135 68.868 -0.108 0.000 0.962 140 T HN 0.393 nan 8.240 nan 0.000 0.448 141 A N 4.505 127.075 122.820 -0.417 0.000 2.437 141 A HA 0.608 4.930 4.320 0.003 0.000 0.303 141 A C 0.351 177.843 177.584 -0.154 0.000 1.324 141 A CA -0.720 50.934 52.037 -0.639 0.000 0.983 141 A CB -0.073 18.376 19.000 -0.918 0.000 1.142 141 A HN 0.837 nan 8.150 nan 0.000 0.541 142 R N 2.294 122.761 120.500 -0.055 0.000 2.435 142 R HA 0.396 4.737 4.340 0.003 0.000 0.308 142 R C -0.992 175.375 176.300 0.113 0.000 0.975 142 R CA -0.301 55.905 56.100 0.178 0.000 0.867 142 R CB 1.104 31.519 30.300 0.191 0.000 1.171 142 R HN 0.795 nan 8.270 nan 0.000 0.470 143 Y N 0.893 121.293 120.300 0.166 0.000 2.507 143 Y HA 0.319 4.871 4.550 0.002 0.000 0.263 143 Y C 1.211 176.840 175.900 -0.451 0.000 1.093 143 Y CA 0.500 58.597 58.100 -0.005 0.000 1.285 143 Y CB 1.409 39.876 38.460 0.011 0.000 1.115 143 Y HN 0.852 nan 8.280 nan 0.000 0.533 144 G N 0.504 108.992 108.800 -0.520 0.000 2.592 144 G HA2 -0.107 3.855 3.960 0.003 0.000 0.685 144 G HA3 -0.107 3.855 3.960 0.003 0.000 0.685 144 G C -1.064 173.450 174.900 -0.643 0.000 1.278 144 G CA -1.151 43.393 45.100 -0.927 0.000 0.822 144 G HN 0.071 nan 8.290 nan 0.000 0.652 145 L N 2.358 123.159 121.223 -0.703 0.000 2.499 145 L HA 0.145 4.487 4.340 0.003 0.000 0.273 145 L C 1.335 178.077 176.870 -0.213 0.000 1.195 145 L CA 0.171 54.748 54.840 -0.438 0.000 0.882 145 L CB 0.192 42.035 42.059 -0.361 0.000 1.133 145 L HN 0.834 nan 8.230 nan 0.000 0.483 146 N N 0.039 118.661 118.700 -0.130 0.000 2.800 146 N HA -0.169 4.573 4.740 0.003 0.000 0.250 146 N C 0.077 175.547 175.510 -0.066 0.000 1.078 146 N CA 1.082 54.093 53.050 -0.066 0.000 0.804 146 N CB -0.964 37.497 38.487 -0.043 0.000 1.135 146 N HN 0.796 nan 8.380 nan 0.000 0.565 147 S N -1.373 114.267 115.700 -0.100 0.000 2.672 147 S HA 0.614 5.085 4.470 0.003 0.000 0.276 147 S C 1.713 176.265 174.600 -0.079 0.000 1.207 147 S CA -0.079 58.078 58.200 -0.072 0.000 1.002 147 S CB 1.825 64.982 63.200 -0.071 0.000 0.998 147 S HN 0.193 nan 8.310 nan 0.000 0.542 148 G N 0.683 109.442 108.800 -0.067 0.000 2.469 148 G HA2 -0.054 3.907 3.960 0.003 0.000 0.219 148 G HA3 -0.054 3.907 3.960 0.003 0.000 0.219 148 G C 1.228 175.993 174.900 -0.224 0.000 1.150 148 G CA 0.640 45.679 45.100 -0.102 0.000 0.763 148 G HN 1.032 nan 8.290 nan 0.000 0.561 149 G N -0.186 108.422 108.800 -0.321 0.000 2.650 149 G HA2 0.025 3.987 3.960 0.003 0.000 0.214 149 G HA3 0.025 3.987 3.960 0.003 0.000 0.214 149 G C 1.304 175.899 174.900 -0.508 0.000 1.136 149 G CA 0.854 45.501 45.100 -0.754 0.000 0.789 149 G HN 0.531 nan 8.290 nan 0.000 0.536 150 E N 1.099 121.157 120.200 -0.236 0.000 2.086 150 E HA -0.192 4.159 4.350 0.003 0.000 0.205 150 E C -0.128 176.314 176.600 -0.264 0.000 1.027 150 E CA 1.673 57.978 56.400 -0.159 0.000 0.830 150 E CB -0.347 29.262 29.700 -0.152 0.000 0.751 150 E HN 0.351 nan 8.360 nan 0.000 0.456 151 P HA -0.119 nan 4.420 nan 0.000 0.228 151 P C 1.059 178.064 177.300 -0.491 0.000 1.151 151 P CA 1.672 64.339 63.100 -0.722 0.000 0.770 151 P CB -0.263 30.692 31.700 -1.243 0.000 0.786 152 T N -5.252 109.089 114.554 -0.356 0.000 3.086 152 T HA 0.103 4.454 4.350 0.003 0.000 0.250 152 T C 0.854 175.552 174.700 -0.003 0.000 1.074 152 T CA -0.195 61.795 62.100 -0.183 0.000 0.988 152 T CB -0.491 68.288 68.868 -0.148 0.000 0.988 152 T HN 0.116 nan 8.240 nan 0.000 0.530 153 Q N 0.662 120.477 119.800 0.026 0.000 2.474 153 Q HA 0.530 4.872 4.340 0.003 0.000 0.256 153 Q C 0.321 176.322 176.000 0.001 0.000 1.048 153 Q CA 0.291 56.155 55.803 0.101 0.000 0.922 153 Q CB 0.631 29.460 28.738 0.152 0.000 1.288 153 Q HN 0.628 nan 8.270 nan 0.000 0.484 154 G N -0.957 107.822 108.800 -0.036 0.000 2.550 154 G HA2 0.668 4.630 3.960 0.003 0.000 0.293 154 G HA3 0.668 4.630 3.960 0.003 0.000 0.293 154 G C -2.057 172.791 174.900 -0.086 0.000 1.402 154 G CA -0.132 44.934 45.100 -0.056 0.000 0.784 154 G HN 0.700 nan 8.290 nan 0.000 0.482 155 A N -1.362 121.424 122.820 -0.056 0.000 2.566 155 A HA 1.104 5.425 4.320 0.003 0.000 0.297 155 A C -0.085 177.508 177.584 0.015 0.000 1.059 155 A CA 0.399 52.411 52.037 -0.042 0.000 0.691 155 A CB 1.591 20.551 19.000 -0.068 0.000 1.282 155 A HN 2.622 nan 8.150 nan 0.000 0.401 156 G N -0.983 107.857 108.800 0.065 0.000 2.313 156 G HA2 0.808 4.769 3.960 0.003 0.000 0.296 156 G HA3 0.808 4.769 3.960 0.003 0.000 0.296 156 G C -0.962 174.039 174.900 0.168 0.000 1.356 156 G CA 0.337 45.517 45.100 0.133 0.000 0.833 156 G HN 2.323 nan 8.290 nan 0.000 0.552 157 A N -1.205 121.752 122.820 0.228 0.000 2.539 157 A HA 0.897 5.218 4.320 0.003 0.000 0.296 157 A C -1.300 176.417 177.584 0.222 0.000 1.073 157 A CA -0.598 51.554 52.037 0.192 0.000 0.700 157 A CB 2.115 21.218 19.000 0.173 0.000 1.296 157 A HN 1.761 nan 8.150 nan 0.000 0.405 158 V N 0.788 120.797 119.914 0.158 0.000 2.577 158 V HA 0.740 4.861 4.120 0.003 0.000 0.303 158 V C 0.228 176.367 176.094 0.075 0.000 1.042 158 V CA -0.226 62.171 62.300 0.163 0.000 0.872 158 V CB 1.532 33.452 31.823 0.162 0.000 0.998 158 V HN 1.467 nan 8.190 nan 0.000 0.423 159 A N 6.113 128.978 122.820 0.076 0.000 2.337 159 A HA 0.989 5.310 4.320 0.003 0.000 0.329 159 A C -0.644 176.944 177.584 0.007 0.000 1.146 159 A CA -0.579 51.467 52.037 0.015 0.000 0.800 159 A CB 1.250 20.262 19.000 0.020 0.000 1.220 159 A HN 0.819 nan 8.150 nan 0.000 0.472 160 M N 2.113 121.684 119.600 -0.049 0.000 2.393 160 M HA 0.377 4.858 4.480 0.003 0.000 0.299 160 M C -1.271 174.997 176.300 -0.052 0.000 1.103 160 M CA -0.596 54.675 55.300 -0.048 0.000 0.910 160 M CB 2.425 34.956 32.600 -0.115 0.000 1.659 160 M HN 0.339 nan 8.290 nan 0.000 0.445 161 V N 4.670 124.572 119.914 -0.021 0.000 2.370 161 V HA 0.426 4.548 4.120 0.003 0.000 0.279 161 V C -0.189 175.889 176.094 -0.028 0.000 1.029 161 V CA -0.674 61.613 62.300 -0.022 0.000 0.870 161 V CB 1.229 33.054 31.823 0.004 0.000 0.984 161 V HN 0.586 nan 8.190 nan 0.000 0.451 162 I N 4.427 124.972 120.570 -0.041 0.000 2.353 162 I HA 0.817 4.989 4.170 0.003 0.000 0.293 162 I C 0.367 176.465 176.117 -0.031 0.000 0.992 162 I CA -0.081 61.190 61.300 -0.048 0.000 1.268 162 I CB 1.103 39.061 38.000 -0.069 0.000 1.387 162 I HN 0.754 nan 8.210 nan 0.000 0.478 163 A N 5.886 128.678 122.820 -0.046 0.000 2.609 163 A HA 0.554 4.876 4.320 0.003 0.000 0.291 163 A C -0.643 176.893 177.584 -0.080 0.000 1.096 163 A CA -0.682 51.342 52.037 -0.021 0.000 0.684 163 A CB 1.213 20.230 19.000 0.030 0.000 1.282 163 A HN 0.700 nan 8.150 nan 0.000 0.412 164 H N 1.433 120.514 119.070 0.019 0.000 2.679 164 H HA 0.121 4.679 4.556 0.002 0.000 0.369 164 H C -0.024 175.310 175.328 0.010 0.000 1.178 164 H CA 1.123 57.180 56.048 0.015 0.000 1.419 164 H CB 0.453 30.223 29.762 0.013 0.000 1.458 164 H HN 0.742 nan 8.280 nan 0.000 0.605 165 N N 0.420 119.197 118.700 0.129 0.000 2.705 165 N HA -0.131 4.611 4.740 0.003 0.000 0.255 165 N C -2.462 173.066 175.510 0.030 0.000 1.008 165 N CA 0.195 53.287 53.050 0.071 0.000 0.742 165 N CB -1.212 37.316 38.487 0.070 0.000 0.906 165 N HN 0.475 nan 8.380 nan 0.000 0.541 166 P HA 0.092 nan 4.420 nan 0.000 0.268 166 P C 0.475 177.748 177.300 -0.046 0.000 1.205 166 P CA -0.067 63.022 63.100 -0.019 0.000 0.771 166 P CB 0.820 32.513 31.700 -0.011 0.000 0.858 167 S N 1.516 117.136 115.700 -0.134 0.000 2.496 167 S HA 0.066 4.538 4.470 0.003 0.000 0.224 167 S C 1.625 176.163 174.600 -0.104 0.000 0.996 167 S CA 0.480 58.521 58.200 -0.265 0.000 0.927 167 S CB -0.349 62.319 63.200 -0.887 0.000 0.774 167 S HN 0.460 nan 8.310 nan 0.000 0.524 168 I N -0.554 120.006 120.570 -0.016 0.000 3.393 168 I HA 0.299 4.471 4.170 0.003 0.000 0.250 168 I C -0.275 175.854 176.117 0.021 0.000 1.122 168 I CA 0.453 61.804 61.300 0.086 0.000 1.484 168 I CB 0.357 38.423 38.000 0.111 0.000 1.468 168 I HN 0.025 nan 8.210 nan 0.000 0.461 169 L N 1.069 122.298 121.223 0.011 0.000 2.438 169 L HA 0.594 4.935 4.340 0.003 0.000 0.270 169 L C -0.666 176.221 176.870 0.030 0.000 0.972 169 L CA -0.617 54.227 54.840 0.007 0.000 0.831 169 L CB 2.147 44.216 42.059 0.018 0.000 1.273 169 L HN 0.075 nan 8.230 nan 0.000 0.405 170 A N 4.792 127.635 122.820 0.039 0.000 2.309 170 A HA 0.623 4.945 4.320 0.003 0.000 0.290 170 A C -0.422 177.208 177.584 0.078 0.000 1.206 170 A CA -0.338 51.729 52.037 0.049 0.000 0.850 170 A CB 0.158 19.191 19.000 0.054 0.000 1.118 170 A HN 0.662 nan 8.150 nan 0.000 0.523 171 L N 3.703 124.967 121.223 0.068 0.000 2.331 171 L HA 0.184 4.525 4.340 0.003 0.000 0.278 171 L C 0.300 177.238 176.870 0.112 0.000 1.106 171 L CA -0.541 54.360 54.840 0.101 0.000 0.824 171 L CB 0.444 42.520 42.059 0.029 0.000 1.142 171 L HN 0.696 nan 8.230 nan 0.000 0.443 172 N N 2.013 120.820 118.700 0.179 0.000 2.413 172 N HA 0.148 4.890 4.740 0.003 0.000 0.266 172 N C -0.190 175.423 175.510 0.172 0.000 1.238 172 N CA -0.551 52.606 53.050 0.178 0.000 0.972 172 N CB 0.889 39.515 38.487 0.232 0.000 1.210 172 N HN 0.436 nan 8.380 nan 0.000 0.547 173 E N 1.084 121.371 120.200 0.146 0.000 2.325 173 E HA 0.069 4.420 4.350 0.003 0.000 0.295 173 E C -0.381 176.303 176.600 0.139 0.000 1.461 173 E CA -0.006 56.463 56.400 0.116 0.000 1.698 173 E CB -0.651 29.096 29.700 0.078 0.000 1.496 173 E HN 0.521 nan 8.360 nan 0.000 0.474 174 D N -1.451 119.083 120.400 0.222 0.000 2.602 174 D HA 0.103 4.744 4.640 0.003 0.000 0.265 174 D C 0.241 176.792 176.300 0.419 0.000 1.454 174 D CA -0.529 53.627 54.000 0.262 0.000 0.795 174 D CB -0.261 40.717 40.800 0.298 0.000 1.140 174 D HN 0.059 nan 8.370 nan 0.000 0.486 175 A N 0.314 123.346 122.820 0.354 0.000 2.440 175 A HA 0.549 4.870 4.320 0.003 0.000 0.251 175 A C -0.178 177.614 177.584 0.347 0.000 1.089 175 A CA -0.408 51.870 52.037 0.402 0.000 0.779 175 A CB 0.928 20.068 19.000 0.234 0.000 1.022 175 A HN 0.417 nan 8.150 nan 0.000 0.492 176 V N 2.304 122.476 119.914 0.430 0.000 2.686 176 V HA 0.720 4.841 4.120 0.003 0.000 0.306 176 V C 0.096 176.404 176.094 0.357 0.000 1.065 176 V CA 0.144 62.643 62.300 0.333 0.000 0.894 176 V CB 1.532 33.530 31.823 0.292 0.000 1.004 176 V HN 1.545 nan 8.190 nan 0.000 0.424 177 A N 5.546 128.534 122.820 0.280 0.000 2.281 177 A HA 0.918 5.240 4.320 0.003 0.000 0.329 177 A C -1.592 176.156 177.584 0.272 0.000 1.122 177 A CA -0.573 51.619 52.037 0.258 0.000 0.850 177 A CB 1.446 20.550 19.000 0.173 0.000 1.207 177 A HN 1.460 nan 8.150 nan 0.000 0.495 178 Y N 0.115 120.460 120.300 0.074 0.000 2.330 178 Y HA 0.501 5.052 4.550 0.003 0.000 0.324 178 Y C -0.685 175.215 175.900 -0.001 0.000 1.093 178 Y CA -0.203 57.934 58.100 0.060 0.000 1.103 178 Y CB 1.753 40.283 38.460 0.116 0.000 1.183 178 Y HN 0.610 nan 8.280 nan 0.000 0.433 179 T N 6.145 120.386 114.554 -0.522 0.000 2.797 179 T HA 0.429 4.781 4.350 0.003 0.000 0.279 179 T C -1.189 173.138 174.700 -0.621 0.000 0.991 179 T CA -0.641 61.181 62.100 -0.463 0.000 0.979 179 T CB 1.323 70.024 68.868 -0.280 0.000 0.943 179 T HN 0.648 nan 8.240 nan 0.000 0.444 180 E N 1.816 121.760 120.200 -0.426 0.000 2.275 180 E HA 0.192 4.543 4.350 0.003 0.000 0.270 180 E C -1.559 174.924 176.600 -0.194 0.000 0.882 180 E CA -0.684 55.545 56.400 -0.285 0.000 0.758 180 E CB 1.429 31.020 29.700 -0.182 0.000 1.195 180 E HN 0.438 nan 8.360 nan 0.000 0.419 181 D N 3.785 124.082 120.400 -0.171 0.000 2.374 181 D HA 0.203 4.844 4.640 0.003 0.000 0.240 181 D C -1.366 174.805 176.300 -0.216 0.000 1.229 181 D CA 0.127 54.002 54.000 -0.208 0.000 0.895 181 D CB 0.755 41.467 40.800 -0.147 0.000 1.046 181 D HN 0.138 nan 8.370 nan 0.000 0.498 182 V N 5.000 124.728 119.914 -0.310 0.000 2.962 182 V HA 0.396 4.517 4.120 0.003 0.000 0.313 182 V C -1.314 174.490 176.094 -0.484 0.000 1.099 182 V CA -0.766 61.400 62.300 -0.224 0.000 0.971 182 V CB 1.958 33.761 31.823 -0.033 0.000 1.028 182 V HN 0.380 nan 8.190 nan 0.000 0.430 183 Y N 4.601 124.802 120.300 -0.165 0.000 2.850 183 Y HA 0.290 4.841 4.550 0.003 0.000 0.360 183 Y C 1.247 177.158 175.900 0.019 0.000 1.174 183 Y CA -0.593 57.292 58.100 -0.358 0.000 1.373 183 Y CB 0.381 38.305 38.460 -0.893 0.000 1.487 183 Y HN 0.846 nan 8.280 nan 0.000 0.553 184 D N 0.598 121.154 120.400 0.261 0.000 2.162 184 D HA -0.101 4.541 4.640 0.003 0.000 0.203 184 D C 0.245 176.945 176.300 0.667 0.000 0.967 184 D CA 0.720 54.974 54.000 0.424 0.000 0.840 184 D CB 0.322 41.346 40.800 0.373 0.000 0.972 184 D HN 0.328 nan 8.370 nan 0.000 0.482 185 F N -0.211 120.059 119.950 0.534 0.000 2.623 185 F HA 0.452 4.980 4.527 0.003 0.000 0.323 185 F C -2.091 174.077 175.800 0.612 0.000 1.158 185 F CA -1.136 57.184 58.000 0.533 0.000 1.030 185 F CB 1.097 40.302 39.000 0.341 0.000 1.280 185 F HN 0.039 nan 8.300 nan 0.000 0.474 186 W N 4.968 126.254 121.300 -0.022 0.000 2.959 186 W HA 0.708 5.370 4.660 0.002 0.000 0.358 186 W C -2.063 174.332 176.519 -0.206 0.000 1.228 186 W CA -1.355 56.001 57.345 0.019 0.000 1.183 186 W CB 1.294 30.850 29.460 0.160 0.000 1.467 186 W HN 0.723 nan 8.180 nan 0.000 0.578 187 R N 2.305 122.757 120.500 -0.080 0.000 2.850 187 R HA 0.356 4.697 4.340 0.003 0.000 0.266 187 R C -2.784 173.439 176.300 -0.129 0.000 1.782 187 R CA -1.233 54.719 56.100 -0.248 0.000 1.310 187 R CB 0.886 31.095 30.300 -0.151 0.000 1.337 187 R HN 0.233 nan 8.270 nan 0.000 0.546 188 P HA 0.037 nan 4.420 nan 0.000 0.269 188 P C -0.530 176.776 177.300 0.010 0.000 1.217 188 P CA 0.030 63.068 63.100 -0.103 0.000 0.783 188 P CB 0.587 32.143 31.700 -0.240 0.000 0.898 189 T N 1.146 115.741 114.554 0.068 0.000 2.923 189 T HA 0.266 4.617 4.350 0.003 0.000 0.304 189 T C 1.447 176.229 174.700 0.138 0.000 1.044 189 T CA 1.146 63.297 62.100 0.085 0.000 1.141 189 T CB -0.349 68.558 68.868 0.066 0.000 1.023 189 T HN 0.867 nan 8.240 nan 0.000 0.533 190 G N 1.758 110.609 108.800 0.085 0.000 2.225 190 G HA2 -0.227 3.734 3.960 0.003 0.000 0.254 190 G HA3 -0.227 3.734 3.960 0.003 0.000 0.254 190 G C 0.027 174.921 174.900 -0.010 0.000 0.988 190 G CA -0.123 45.000 45.100 0.038 0.000 0.625 190 G HN 0.904 nan 8.290 nan 0.000 0.527 191 H N 0.908 119.925 119.070 -0.088 0.000 2.652 191 H HA 0.277 4.834 4.556 0.002 0.000 0.298 191 H C 1.108 176.326 175.328 -0.183 0.000 1.076 191 H CA -0.489 55.477 56.048 -0.135 0.000 1.360 191 H CB 1.407 31.082 29.762 -0.145 0.000 1.421 191 H HN -0.050 nan 8.280 nan 0.000 0.464 192 K N 2.967 123.215 120.400 -0.253 0.000 2.032 192 K HA -0.108 4.213 4.320 0.003 0.000 0.209 192 K C -0.016 176.324 176.600 -0.433 0.000 1.048 192 K CA 1.519 57.514 56.287 -0.487 0.000 0.927 192 K CB 0.093 32.015 32.500 -0.964 0.000 0.712 192 K HN 0.448 nan 8.250 nan 0.000 0.441 193 Y N -0.310 120.013 120.300 0.038 0.000 2.549 193 Y HA 0.363 4.914 4.550 0.003 0.000 0.339 193 Y C -2.154 173.686 175.900 -0.101 0.000 1.053 193 Y CA -3.780 54.321 58.100 0.001 0.000 1.105 193 Y CB 0.219 38.720 38.460 0.068 0.000 1.258 193 Y HN -0.089 nan 8.280 nan 0.000 0.478 194 P HA 0.173 nan 4.420 nan 0.000 0.272 194 P C -0.816 176.271 177.300 -0.355 0.000 1.223 194 P CA -0.157 62.671 63.100 -0.454 0.000 0.784 194 P CB 0.653 31.781 31.700 -0.954 0.000 0.923 195 L N 1.863 122.693 121.223 -0.656 0.000 2.312 195 L HA 0.455 4.797 4.340 0.003 0.000 0.281 195 L C -0.208 176.361 176.870 -0.502 0.000 1.070 195 L CA -0.650 53.762 54.840 -0.714 0.000 0.805 195 L CB 1.105 42.288 42.059 -1.460 0.000 1.174 195 L HN 0.062 nan 8.230 nan 0.000 0.434 196 V N 1.827 121.662 119.914 -0.133 0.000 2.577 196 V HA 0.230 4.351 4.120 0.003 0.000 0.303 196 V C -0.733 175.502 176.094 0.235 0.000 1.042 196 V CA -0.644 61.752 62.300 0.160 0.000 0.872 196 V CB 2.086 34.028 31.823 0.199 0.000 0.998 196 V HN 0.622 nan 8.190 nan 0.000 0.423 197 D N 3.544 124.174 120.400 0.383 0.000 2.456 197 D HA 0.293 4.934 4.640 0.003 0.000 0.219 197 D C 1.274 177.722 176.300 0.247 0.000 1.126 197 D CA 0.266 54.456 54.000 0.318 0.000 0.890 197 D CB 1.758 42.781 40.800 0.370 0.000 1.025 197 D HN 0.643 nan 8.370 nan 0.000 0.511 198 G N 2.867 111.778 108.800 0.185 0.000 2.462 198 G HA2 -0.243 3.719 3.960 0.003 0.000 0.220 198 G HA3 -0.243 3.719 3.960 0.003 0.000 0.220 198 G C 1.362 176.350 174.900 0.145 0.000 1.121 198 G CA 0.837 46.030 45.100 0.154 0.000 0.758 198 G HN 0.572 nan 8.290 nan 0.000 0.559 199 A N -0.085 122.819 122.820 0.139 0.000 2.067 199 A HA 0.269 4.591 4.320 0.003 0.000 0.219 199 A C 2.203 179.865 177.584 0.131 0.000 1.158 199 A CA 0.895 53.004 52.037 0.120 0.000 0.661 199 A CB -0.129 18.935 19.000 0.106 0.000 0.801 199 A HN 0.392 nan 8.150 nan 0.000 0.452 200 L N -1.487 119.835 121.223 0.166 0.000 2.575 200 L HA 0.033 4.374 4.340 0.003 0.000 0.228 200 L C 2.383 179.373 176.870 0.200 0.000 1.075 200 L CA 0.558 55.503 54.840 0.175 0.000 0.867 200 L CB -0.104 42.071 42.059 0.192 0.000 1.097 200 L HN 0.248 nan 8.230 nan 0.000 0.485 201 S N 1.007 116.841 115.700 0.223 0.000 2.369 201 S HA -0.307 4.164 4.470 0.003 0.000 0.225 201 S C 1.874 176.600 174.600 0.209 0.000 1.043 201 S CA 2.087 60.434 58.200 0.245 0.000 1.074 201 S CB -0.264 63.083 63.200 0.246 0.000 0.962 201 S HN 0.367 nan 8.310 nan 0.000 0.433 202 K N 1.071 121.577 120.400 0.178 0.000 2.001 202 K HA -0.165 4.157 4.320 0.003 0.000 0.208 202 K C 1.573 178.255 176.600 0.136 0.000 1.048 202 K CA 1.776 58.161 56.287 0.163 0.000 0.932 202 K CB -0.259 32.314 32.500 0.121 0.000 0.715 202 K HN 0.139 nan 8.250 nan 0.000 0.437 203 D N 0.489 120.953 120.400 0.106 0.000 2.117 203 D HA -0.142 4.500 4.640 0.003 0.000 0.197 203 D C 1.832 178.183 176.300 0.084 0.000 0.987 203 D CA 1.477 55.519 54.000 0.070 0.000 0.829 203 D CB -0.323 40.519 40.800 0.070 0.000 0.961 203 D HN 0.401 nan 8.370 nan 0.000 0.460 204 A N 0.150 123.056 122.820 0.143 0.000 1.902 204 A HA -0.221 4.101 4.320 0.003 0.000 0.217 204 A C 2.210 179.880 177.584 0.144 0.000 1.181 204 A CA 1.374 53.525 52.037 0.190 0.000 0.623 204 A CB -1.000 18.161 19.000 0.267 0.000 0.818 204 A HN 0.348 nan 8.150 nan 0.000 0.443 205 Y N 0.482 120.685 120.300 -0.162 0.000 2.163 205 Y HA -0.122 4.429 4.550 0.002 0.000 0.288 205 Y C 1.937 177.687 175.900 -0.250 0.000 1.136 205 Y CA 1.594 59.356 58.100 -0.564 0.000 1.147 205 Y CB -0.323 37.885 38.460 -0.420 0.000 0.987 205 Y HN 0.252 nan 8.280 nan 0.000 0.509 206 I N 0.126 120.519 120.570 -0.295 0.000 2.353 206 I HA -0.228 3.943 4.170 0.003 0.000 0.248 206 I C 2.682 178.646 176.117 -0.254 0.000 1.119 206 I CA 1.383 62.447 61.300 -0.393 0.000 1.417 206 I CB -0.440 37.394 38.000 -0.277 0.000 1.078 206 I HN 0.165 nan 8.210 nan 0.000 0.421 207 R N 0.616 121.051 120.500 -0.110 0.000 2.081 207 R HA -0.180 4.161 4.340 0.003 0.000 0.235 207 R C 2.462 178.754 176.300 -0.013 0.000 1.131 207 R CA 1.838 57.907 56.100 -0.051 0.000 0.960 207 R CB -0.233 30.088 30.300 0.036 0.000 0.856 207 R HN 0.155 nan 8.270 nan 0.000 0.436 208 S N -0.221 115.546 115.700 0.112 0.000 2.368 208 S HA -0.175 4.297 4.470 0.003 0.000 0.225 208 S C 1.647 176.282 174.600 0.058 0.000 1.030 208 S CA 1.247 59.635 58.200 0.313 0.000 0.999 208 S CB -0.402 63.198 63.200 0.667 0.000 0.844 208 S HN 0.511 nan 8.310 nan 0.000 0.459 209 F N 1.244 120.839 119.950 -0.591 0.000 2.102 209 F HA -0.173 4.356 4.527 0.002 0.000 0.298 209 F C 2.683 178.087 175.800 -0.660 0.000 1.105 209 F CA 1.625 58.801 58.000 -1.373 0.000 1.239 209 F CB -0.276 37.913 39.000 -1.351 0.000 0.991 209 F HN 0.294 nan 8.300 nan 0.000 0.474 210 Q N 0.440 120.092 119.800 -0.247 0.000 2.050 210 Q HA -0.236 4.105 4.340 0.003 0.000 0.202 210 Q C 2.083 177.982 176.000 -0.167 0.000 0.980 210 Q CA 1.816 57.493 55.803 -0.210 0.000 0.840 210 Q CB -0.324 28.277 28.738 -0.228 0.000 0.898 210 Q HN 0.346 nan 8.270 nan 0.000 0.424 211 Q N -0.643 119.002 119.800 -0.257 0.000 2.119 211 Q HA -0.027 4.315 4.340 0.003 0.000 0.201 211 Q C 2.249 178.048 176.000 -0.336 0.000 0.972 211 Q CA 1.497 57.028 55.803 -0.453 0.000 0.847 211 Q CB -0.245 27.881 28.738 -1.020 0.000 0.903 211 Q HN 0.324 nan 8.270 nan 0.000 0.433 212 S N 0.678 116.311 115.700 -0.112 0.000 2.355 212 S HA -0.118 4.354 4.470 0.003 0.000 0.222 212 S C 1.360 176.039 174.600 0.132 0.000 1.031 212 S CA 0.852 59.146 58.200 0.157 0.000 0.993 212 S CB -0.460 63.019 63.200 0.465 0.000 0.859 212 S HN 0.590 nan 8.310 nan 0.000 0.453 213 W N 3.035 124.262 121.300 -0.120 0.000 2.335 213 W HA -0.199 4.463 4.660 0.003 0.000 0.311 213 W C 1.479 177.863 176.519 -0.226 0.000 1.213 213 W CA 1.417 58.534 57.345 -0.380 0.000 1.274 213 W CB -0.581 28.614 29.460 -0.442 0.000 1.148 213 W HN 0.268 nan 8.180 nan 0.000 0.498 214 N N 1.053 119.456 118.700 -0.494 0.000 2.061 214 N HA -0.250 4.492 4.740 0.003 0.000 0.193 214 N C 1.524 176.778 175.510 -0.426 0.000 1.030 214 N CA 2.312 55.053 53.050 -0.515 0.000 0.856 214 N CB -0.846 37.469 38.487 -0.286 0.000 1.023 214 N HN 0.288 nan 8.380 nan 0.000 0.424 215 E N -0.150 119.891 120.200 -0.265 0.000 2.072 215 E HA -0.128 4.224 4.350 0.003 0.000 0.190 215 E C 1.946 178.453 176.600 -0.155 0.000 0.982 215 E CA 0.728 57.031 56.400 -0.161 0.000 0.803 215 E CB -0.449 29.216 29.700 -0.057 0.000 0.755 215 E HN 0.477 nan 8.360 nan 0.000 0.453 216 Y N 0.524 120.662 120.300 -0.270 0.000 2.081 216 Y HA -0.279 4.273 4.550 0.002 0.000 0.280 216 Y C 2.161 177.829 175.900 -0.386 0.000 1.163 216 Y CA 2.453 60.420 58.100 -0.221 0.000 1.135 216 Y CB -0.711 37.650 38.460 -0.165 0.000 0.970 216 Y HN 0.128 nan 8.280 nan 0.000 0.498 217 A N 0.330 122.790 122.820 -0.601 0.000 1.940 217 A HA -0.268 4.054 4.320 0.003 0.000 0.219 217 A C 2.302 179.657 177.584 -0.382 0.000 1.176 217 A CA 2.115 53.764 52.037 -0.647 0.000 0.631 217 A CB -0.839 17.536 19.000 -1.042 0.000 0.814 217 A HN 0.593 nan 8.150 nan 0.000 0.446 218 K N -0.555 119.643 120.400 -0.336 0.000 2.025 218 K HA -0.119 4.203 4.320 0.003 0.000 0.207 218 K C 2.300 178.785 176.600 -0.192 0.000 1.049 218 K CA 1.264 57.419 56.287 -0.221 0.000 0.933 218 K CB -0.186 32.204 32.500 -0.184 0.000 0.714 218 K HN 0.444 nan 8.250 nan 0.000 0.438 219 R N -0.131 120.240 120.500 -0.214 0.000 2.092 219 R HA -0.073 4.268 4.340 0.003 0.000 0.231 219 R C 2.231 178.406 176.300 -0.209 0.000 1.119 219 R CA 1.214 57.205 56.100 -0.181 0.000 0.970 219 R CB -0.003 30.200 30.300 -0.162 0.000 0.864 219 R HN 0.275 nan 8.270 nan 0.000 0.440 220 Q N -0.822 118.786 119.800 -0.321 0.000 2.402 220 Q HA 0.109 4.451 4.340 0.003 0.000 0.206 220 Q C 0.869 176.773 176.000 -0.161 0.000 0.919 220 Q CA 0.750 56.383 55.803 -0.283 0.000 0.923 220 Q CB 0.750 29.191 28.738 -0.496 0.000 1.048 220 Q HN 0.494 nan 8.270 nan 0.000 0.515 221 G N 2.243 110.953 108.800 -0.150 0.000 2.338 221 G HA2 -0.238 3.724 3.960 0.003 0.000 0.296 221 G HA3 -0.238 3.724 3.960 0.003 0.000 0.296 221 G C -0.152 174.717 174.900 -0.051 0.000 1.040 221 G CA 0.465 45.510 45.100 -0.091 0.000 1.004 221 G HN 0.017 nan 8.290 nan 0.000 0.509 222 K N -0.535 119.847 120.400 -0.029 0.000 2.400 222 K HA 0.823 5.145 4.320 0.003 0.000 0.246 222 K C 0.201 176.915 176.600 0.192 0.000 0.995 222 K CA -0.077 56.256 56.287 0.077 0.000 0.840 222 K CB 2.136 34.738 32.500 0.171 0.000 1.293 222 K HN 0.699 nan 8.250 nan 0.000 0.445 223 S N -0.515 115.349 115.700 0.273 0.000 2.667 223 S HA 0.409 4.881 4.470 0.003 0.000 0.292 223 S C 1.173 176.088 174.600 0.524 0.000 1.126 223 S CA -0.825 57.638 58.200 0.437 0.000 0.881 223 S CB 0.760 64.089 63.200 0.215 0.000 1.132 223 S HN 0.494 nan 8.310 nan 0.000 0.492 224 L N 0.907 122.389 121.223 0.430 0.000 2.081 224 L HA -0.097 4.244 4.340 0.003 0.000 0.212 224 L C 3.015 179.998 176.870 0.188 0.000 1.080 224 L CA 1.782 56.721 54.840 0.165 0.000 0.754 224 L CB -0.974 41.013 42.059 -0.119 0.000 0.893 224 L HN 0.945 nan 8.230 nan 0.000 0.433 225 A N -0.509 122.380 122.820 0.116 0.000 2.076 225 A HA -0.224 4.098 4.320 0.003 0.000 0.220 225 A C 1.782 179.379 177.584 0.022 0.000 1.160 225 A CA 1.863 53.936 52.037 0.060 0.000 0.653 225 A CB -0.433 18.591 19.000 0.039 0.000 0.801 225 A HN 0.403 nan 8.150 nan 0.000 0.455 226 D N -1.490 118.881 120.400 -0.048 0.000 2.355 226 D HA 0.109 4.750 4.640 0.003 0.000 0.218 226 D C -0.377 175.728 176.300 -0.326 0.000 1.004 226 D CA 0.391 54.254 54.000 -0.229 0.000 0.880 226 D CB -0.018 40.555 40.800 -0.378 0.000 0.911 226 D HN 0.466 nan 8.370 nan 0.000 0.528 227 F N 0.012 120.012 119.950 0.083 0.000 2.420 227 F HA 0.390 4.918 4.527 0.002 0.000 0.342 227 F C 1.436 177.260 175.800 0.039 0.000 1.113 227 F CA -0.951 57.092 58.000 0.070 0.000 1.059 227 F CB 1.705 40.746 39.000 0.069 0.000 1.128 227 F HN -0.226 nan 8.300 nan 0.000 0.475 228 A N 2.050 124.995 122.820 0.208 0.000 1.972 228 A HA 0.052 4.373 4.320 0.003 0.000 0.219 228 A C 0.949 178.601 177.584 0.114 0.000 1.169 228 A CA 1.659 53.769 52.037 0.123 0.000 0.635 228 A CB -0.187 18.867 19.000 0.090 0.000 0.810 228 A HN 0.599 nan 8.150 nan 0.000 0.446 229 S N -2.824 112.958 115.700 0.136 0.000 2.595 229 S HA 0.577 5.049 4.470 0.003 0.000 0.270 229 S C -1.185 173.443 174.600 0.048 0.000 1.145 229 S CA -0.837 57.411 58.200 0.080 0.000 0.825 229 S CB 0.208 63.426 63.200 0.029 0.000 1.107 229 S HN 0.314 nan 8.310 nan 0.000 0.461 230 L N 1.189 122.434 121.223 0.038 0.000 2.365 230 L HA 0.812 5.153 4.340 0.003 0.000 0.267 230 L C -0.332 176.522 176.870 -0.025 0.000 1.033 230 L CA -0.912 53.933 54.840 0.009 0.000 0.802 230 L CB 1.625 43.803 42.059 0.198 0.000 1.267 230 L HN 0.718 nan 8.230 nan 0.000 0.457 231 C N 2.169 121.414 119.300 -0.090 0.000 2.705 231 C HA 0.678 5.140 4.460 0.003 0.000 0.369 231 C C -0.957 173.917 174.990 -0.194 0.000 1.069 231 C CA -0.722 58.160 59.018 -0.226 0.000 1.260 231 C CB 0.038 27.620 27.740 -0.264 0.000 1.764 231 C HN 0.615 nan 8.230 nan 0.000 0.469 232 F N 2.773 122.637 119.950 -0.143 0.000 2.613 232 F HA 0.630 5.158 4.527 0.002 0.000 0.310 232 F C -0.308 175.456 175.800 -0.061 0.000 1.085 232 F CA -1.083 56.825 58.000 -0.154 0.000 0.945 232 F CB 0.376 39.296 39.000 -0.133 0.000 1.298 232 F HN 0.714 nan 8.300 nan 0.000 0.455 233 H N 0.782 119.897 119.070 0.075 0.000 3.064 233 H HA 0.457 5.015 4.556 0.003 0.000 0.329 233 H C -1.304 174.227 175.328 0.338 0.000 1.020 233 H CA 0.597 56.710 56.048 0.108 0.000 1.402 233 H CB 0.563 30.391 29.762 0.110 0.000 1.379 233 H HN 0.635 nan 8.280 nan 0.000 0.594 234 V N 8.317 127.842 119.914 -0.648 0.000 2.686 234 V HA 0.208 4.329 4.120 0.003 0.000 0.306 234 V C -1.655 174.030 176.094 -0.682 0.000 1.065 234 V CA -1.179 60.868 62.300 -0.422 0.000 0.894 234 V CB 2.263 33.995 31.823 -0.153 0.000 1.004 234 V HN 0.872 nan 8.190 nan 0.000 0.424 235 P HA 0.106 nan 4.420 nan 0.000 0.226 235 P C -0.215 177.157 177.300 0.120 0.000 1.161 235 P CA 0.850 63.883 63.100 -0.111 0.000 0.804 235 P CB 0.278 31.972 31.700 -0.010 0.000 0.829 236 F N -4.134 115.751 119.950 -0.109 0.000 2.693 236 F HA 0.458 4.986 4.527 0.002 0.000 0.309 236 F C 1.301 177.089 175.800 -0.019 0.000 1.129 236 F CA -0.663 57.288 58.000 -0.082 0.000 0.948 236 F CB -0.182 38.766 39.000 -0.086 0.000 1.315 236 F HN -0.353 nan 8.300 nan 0.000 0.447 237 T N -2.269 112.356 114.554 0.119 0.000 2.833 237 T HA -0.157 4.195 4.350 0.003 0.000 0.269 237 T C 1.627 176.425 174.700 0.163 0.000 1.054 237 T CA 1.902 64.066 62.100 0.107 0.000 1.135 237 T CB -0.205 68.682 68.868 0.032 0.000 0.869 237 T HN 0.667 nan 8.240 nan 0.000 0.466 238 K N 0.895 121.395 120.400 0.166 0.000 2.057 238 K HA 0.091 4.412 4.320 0.003 0.000 0.206 238 K C 2.259 178.833 176.600 -0.043 0.000 1.050 238 K CA 1.444 57.811 56.287 0.134 0.000 0.935 238 K CB -0.713 31.952 32.500 0.274 0.000 0.715 238 K HN 0.376 nan 8.250 nan 0.000 0.439 239 M N -0.043 119.286 119.600 -0.453 0.000 2.117 239 M HA 0.054 4.535 4.480 0.003 0.000 0.262 239 M C 1.865 178.121 176.300 -0.074 0.000 1.065 239 M CA 2.099 57.101 55.300 -0.496 0.000 1.114 239 M CB -0.884 30.984 32.600 -1.220 0.000 1.361 239 M HN 0.214 nan 8.290 nan 0.000 0.408 240 G N -0.534 108.276 108.800 0.017 0.000 2.422 240 G HA2 -0.259 3.702 3.960 0.003 0.000 0.218 240 G HA3 -0.259 3.702 3.960 0.003 0.000 0.218 240 G C 1.586 176.494 174.900 0.013 0.000 1.146 240 G CA 1.256 46.567 45.100 0.352 0.000 0.769 240 G HN 0.438 nan 8.290 nan 0.000 0.547 241 K N 0.953 121.278 120.400 -0.125 0.000 2.057 241 K HA 0.022 4.344 4.320 0.003 0.000 0.206 241 K C 2.372 178.857 176.600 -0.191 0.000 1.050 241 K CA 1.292 57.409 56.287 -0.283 0.000 0.935 241 K CB -0.279 32.191 32.500 -0.050 0.000 0.715 241 K HN 0.274 nan 8.250 nan 0.000 0.439 242 K N -0.238 120.100 120.400 -0.104 0.000 2.057 242 K HA -0.048 4.274 4.320 0.003 0.000 0.207 242 K C 2.128 178.617 176.600 -0.185 0.000 1.049 242 K CA 1.190 57.412 56.287 -0.107 0.000 0.931 242 K CB -0.256 32.215 32.500 -0.049 0.000 0.714 242 K HN 0.216 nan 8.250 nan 0.000 0.440 243 A N 1.660 124.368 122.820 -0.187 0.000 1.865 243 A HA -0.194 4.128 4.320 0.003 0.000 0.217 243 A C 2.161 179.392 177.584 -0.589 0.000 1.191 243 A CA 1.395 53.190 52.037 -0.403 0.000 0.623 243 A CB -0.721 18.030 19.000 -0.414 0.000 0.826 243 A HN 0.262 nan 8.150 nan 0.000 0.444 244 L N -0.226 120.700 121.223 -0.494 0.000 2.013 244 L HA -0.214 4.128 4.340 0.003 0.000 0.212 244 L C 2.282 178.902 176.870 -0.416 0.000 1.073 244 L CA 2.545 57.090 54.840 -0.491 0.000 0.753 244 L CB -0.523 41.340 42.059 -0.326 0.000 0.890 244 L HN 0.382 nan 8.230 nan 0.000 0.432 245 E N -0.799 119.214 120.200 -0.311 0.000 2.110 245 E HA -0.194 4.158 4.350 0.003 0.000 0.193 245 E C 2.363 178.807 176.600 -0.260 0.000 0.988 245 E CA 1.262 57.520 56.400 -0.236 0.000 0.804 245 E CB -0.490 29.111 29.700 -0.165 0.000 0.745 245 E HN 0.583 nan 8.360 nan 0.000 0.458 246 S N 0.373 115.888 115.700 -0.308 0.000 2.356 246 S HA -0.101 4.370 4.470 0.003 0.000 0.223 246 S C 1.941 176.310 174.600 -0.385 0.000 1.032 246 S CA 0.683 58.697 58.200 -0.311 0.000 1.005 246 S CB -0.023 62.985 63.200 -0.320 0.000 0.867 246 S HN 0.098 nan 8.310 nan 0.000 0.449 247 I N 2.469 122.691 120.570 -0.579 0.000 2.226 247 I HA -0.101 4.070 4.170 0.003 0.000 0.245 247 I C 2.149 177.981 176.117 -0.475 0.000 1.100 247 I CA 1.304 62.197 61.300 -0.679 0.000 1.374 247 I CB -1.097 36.184 38.000 -1.197 0.000 1.057 247 I HN 0.538 nan 8.210 nan 0.000 0.413 248 I N -1.171 119.162 120.570 -0.395 0.000 3.812 248 I HA 0.032 4.203 4.170 0.003 0.000 0.320 248 I C 1.712 177.720 176.117 -0.182 0.000 1.276 248 I CA 0.253 61.391 61.300 -0.270 0.000 1.164 248 I CB -0.500 37.362 38.000 -0.229 0.000 1.009 248 I HN 0.134 nan 8.210 nan 0.000 0.431 249 D N 1.621 121.911 120.400 -0.183 0.000 2.348 249 D HA -0.255 4.387 4.640 0.003 0.000 0.216 249 D C 1.032 177.274 176.300 -0.095 0.000 0.970 249 D CA 0.727 54.648 54.000 -0.132 0.000 0.889 249 D CB -0.083 40.636 40.800 -0.136 0.000 0.912 249 D HN 0.454 nan 8.370 nan 0.000 0.524 250 N N -0.150 118.497 118.700 -0.090 0.000 2.204 250 N HA 0.220 4.962 4.740 0.003 0.000 0.219 250 N C -0.375 175.109 175.510 -0.043 0.000 1.151 250 N CA -0.214 52.801 53.050 -0.058 0.000 0.867 250 N CB 0.956 39.414 38.487 -0.048 0.000 1.043 250 N HN 0.227 nan 8.380 nan 0.000 0.516 251 A N 0.051 122.838 122.820 -0.055 0.000 2.252 251 A HA 0.335 4.656 4.320 0.003 0.000 0.305 251 A C -0.026 177.540 177.584 -0.030 0.000 1.097 251 A CA -0.717 51.298 52.037 -0.038 0.000 0.849 251 A CB 0.210 19.177 19.000 -0.054 0.000 1.142 251 A HN 0.479 nan 8.150 nan 0.000 0.499 252 D N 0.131 120.521 120.400 -0.016 0.000 2.357 252 D HA 0.019 4.660 4.640 0.003 0.000 0.242 252 D C 0.309 176.600 176.300 -0.015 0.000 1.153 252 D CA -0.132 53.860 54.000 -0.013 0.000 0.918 252 D CB 0.825 41.623 40.800 -0.004 0.000 1.181 252 D HN 0.650 nan 8.370 nan 0.000 0.435 253 E N 0.302 120.494 120.200 -0.013 0.000 2.097 253 E HA -0.179 4.173 4.350 0.003 0.000 0.196 253 E C 1.888 178.484 176.600 -0.006 0.000 1.000 253 E CA 1.730 58.123 56.400 -0.012 0.000 0.804 253 E CB -0.058 29.636 29.700 -0.009 0.000 0.740 253 E HN 0.559 nan 8.360 nan 0.000 0.454 254 T N 0.308 114.861 114.554 -0.001 0.000 2.708 254 T HA -0.143 4.209 4.350 0.003 0.000 0.266 254 T C 2.042 176.746 174.700 0.007 0.000 1.037 254 T CA 1.708 63.810 62.100 0.004 0.000 1.146 254 T CB -0.450 68.422 68.868 0.007 0.000 0.865 254 T HN 0.176 nan 8.240 nan 0.000 0.435 255 T N 2.182 116.739 114.554 0.005 0.000 2.684 255 T HA -0.154 4.197 4.350 0.003 0.000 0.267 255 T C 2.178 176.874 174.700 -0.006 0.000 1.036 255 T CA 1.346 63.450 62.100 0.007 0.000 1.148 255 T CB -0.343 68.527 68.868 0.004 0.000 0.863 255 T HN 0.458 nan 8.240 nan 0.000 0.436 256 Q N 0.426 120.215 119.800 -0.019 0.000 2.061 256 Q HA -0.152 4.189 4.340 0.003 0.000 0.204 256 Q C 2.472 178.464 176.000 -0.014 0.000 0.984 256 Q CA 1.522 57.306 55.803 -0.032 0.000 0.846 256 Q CB -0.149 28.566 28.738 -0.039 0.000 0.902 256 Q HN 0.612 nan 8.270 nan 0.000 0.421 257 E N 0.196 120.394 120.200 -0.004 0.000 2.077 257 E HA -0.207 4.145 4.350 0.003 0.000 0.193 257 E C 2.062 178.672 176.600 0.018 0.000 0.989 257 E CA 0.716 57.120 56.400 0.007 0.000 0.800 257 E CB -0.053 29.651 29.700 0.007 0.000 0.746 257 E HN 0.179 nan 8.360 nan 0.000 0.452 258 R N 0.738 121.250 120.500 0.020 0.000 2.073 258 R HA -0.129 4.213 4.340 0.003 0.000 0.234 258 R C 2.322 178.646 176.300 0.040 0.000 1.134 258 R CA 1.095 57.213 56.100 0.031 0.000 0.952 258 R CB -0.139 30.182 30.300 0.035 0.000 0.850 258 R HN 0.163 nan 8.270 nan 0.000 0.433 259 L N -0.079 121.165 121.223 0.036 0.000 2.141 259 L HA -0.099 4.243 4.340 0.003 0.000 0.209 259 L C 2.670 179.588 176.870 0.081 0.000 1.094 259 L CA 1.162 56.033 54.840 0.051 0.000 0.763 259 L CB -0.375 41.693 42.059 0.015 0.000 0.908 259 L HN 0.224 nan 8.230 nan 0.000 0.437 260 R N -0.557 119.976 120.500 0.055 0.000 2.073 260 R HA -0.160 4.181 4.340 0.003 0.000 0.234 260 R C 2.643 179.006 176.300 0.105 0.000 1.134 260 R CA 1.629 57.778 56.100 0.081 0.000 0.952 260 R CB -0.474 29.849 30.300 0.038 0.000 0.850 260 R HN 0.191 nan 8.270 nan 0.000 0.433 261 S N -0.170 115.567 115.700 0.062 0.000 2.359 261 S HA -0.134 4.337 4.470 0.003 0.000 0.224 261 S C 2.086 176.706 174.600 0.033 0.000 1.035 261 S CA 1.599 59.825 58.200 0.043 0.000 1.018 261 S CB -0.544 62.673 63.200 0.029 0.000 0.876 261 S HN 0.554 nan 8.310 nan 0.000 0.448 262 G N -0.441 108.385 108.800 0.043 0.000 2.440 262 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 262 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 262 G C 1.318 176.215 174.900 -0.005 0.000 1.154 262 G CA 1.115 46.226 45.100 0.018 0.000 0.767 262 G HN 0.637 nan 8.290 nan 0.000 0.552 263 Y N 1.366 121.627 120.300 -0.065 0.000 2.181 263 Y HA -0.097 4.454 4.550 0.002 0.000 0.288 263 Y C 2.761 178.588 175.900 -0.121 0.000 1.146 263 Y CA 2.062 60.094 58.100 -0.114 0.000 1.164 263 Y CB -0.153 38.285 38.460 -0.036 0.000 0.982 263 Y HN 0.247 nan 8.280 nan 0.000 0.515 264 E N 0.379 120.509 120.200 -0.116 0.000 2.110 264 E HA -0.173 4.178 4.350 0.003 0.000 0.193 264 E C 1.791 178.258 176.600 -0.222 0.000 0.988 264 E CA 1.645 57.937 56.400 -0.181 0.000 0.804 264 E CB -0.319 29.360 29.700 -0.034 0.000 0.745 264 E HN 0.514 nan 8.360 nan 0.000 0.458 265 D N -0.541 119.756 120.400 -0.173 0.000 2.144 265 D HA -0.103 4.539 4.640 0.003 0.000 0.200 265 D C 1.691 177.815 176.300 -0.293 0.000 0.978 265 D CA 1.372 55.261 54.000 -0.185 0.000 0.833 265 D CB -0.291 40.434 40.800 -0.125 0.000 0.961 265 D HN 0.243 nan 8.370 nan 0.000 0.470 266 A N 0.335 122.947 122.820 -0.346 0.000 1.969 266 A HA -0.065 4.257 4.320 0.003 0.000 0.218 266 A C 2.195 179.487 177.584 -0.486 0.000 1.169 266 A CA 0.804 52.594 52.037 -0.411 0.000 0.635 266 A CB -0.256 18.499 19.000 -0.409 0.000 0.810 266 A HN 0.188 nan 8.150 nan 0.000 0.445 267 V N -0.068 119.498 119.914 -0.580 0.000 3.621 267 V HA -0.014 4.108 4.120 0.003 0.000 0.285 267 V C 1.603 177.515 176.094 -0.303 0.000 1.346 267 V CA 1.266 63.252 62.300 -0.523 0.000 1.104 267 V CB -0.083 31.262 31.823 -0.797 0.000 0.913 267 V HN 0.676 nan 8.190 nan 0.000 0.432 268 D N 0.009 120.267 120.400 -0.237 0.000 2.103 268 D HA -0.265 4.376 4.640 0.003 0.000 0.190 268 D C 1.841 178.269 176.300 0.214 0.000 0.997 268 D CA 2.204 56.194 54.000 -0.016 0.000 0.833 268 D CB -0.107 40.675 40.800 -0.029 0.000 0.961 268 D HN 0.474 nan 8.370 nan 0.000 0.447 269 Y N 1.066 121.325 120.300 -0.067 0.000 2.242 269 Y HA -0.055 4.496 4.550 0.002 0.000 0.291 269 Y C 2.316 178.160 175.900 -0.093 0.000 1.137 269 Y CA 0.897 58.958 58.100 -0.066 0.000 1.181 269 Y CB -1.155 37.147 38.460 -0.263 0.000 0.989 269 Y HN 0.192 nan 8.280 nan 0.000 0.527 270 N N 0.380 119.062 118.700 -0.029 0.000 2.205 270 N HA -0.214 4.527 4.740 0.003 0.000 0.186 270 N C 2.043 177.479 175.510 -0.124 0.000 1.015 270 N CA 0.921 53.905 53.050 -0.110 0.000 0.862 270 N CB -0.379 38.003 38.487 -0.175 0.000 0.986 270 N HN 0.361 nan 8.380 nan 0.000 0.429 271 R N 0.460 120.856 120.500 -0.173 0.000 2.159 271 R HA -0.137 4.204 4.340 0.003 0.000 0.237 271 R C 0.609 176.560 176.300 -0.582 0.000 1.131 271 R CA 1.337 57.199 56.100 -0.397 0.000 0.982 271 R CB -0.006 29.961 30.300 -0.554 0.000 0.868 271 R HN 0.333 nan 8.270 nan 0.000 0.453 272 Y N -1.802 118.441 120.300 -0.095 0.000 2.555 272 Y HA 0.183 4.734 4.550 0.002 0.000 0.259 272 Y C 1.079 176.898 175.900 -0.134 0.000 1.179 272 Y CA -0.490 57.525 58.100 -0.142 0.000 1.230 272 Y CB 1.084 39.440 38.460 -0.173 0.000 1.146 272 Y HN -0.149 nan 8.280 nan 0.000 0.526 273 V N -1.962 117.940 119.914 -0.019 0.000 3.102 273 V HA 0.613 4.735 4.120 0.003 0.000 0.225 273 V C 1.020 177.086 176.094 -0.047 0.000 1.301 273 V CA 0.503 62.789 62.300 -0.023 0.000 1.308 273 V CB 0.414 32.216 31.823 -0.035 0.000 1.129 273 V HN 0.377 nan 8.190 nan 0.000 0.502 274 G N 1.221 109.979 108.800 -0.071 0.000 2.566 274 G HA2 -0.161 3.800 3.960 0.003 0.000 0.599 274 G HA3 -0.161 3.800 3.960 0.003 0.000 0.599 274 G C -0.726 174.141 174.900 -0.056 0.000 1.292 274 G CA -0.118 44.943 45.100 -0.065 0.000 0.922 274 G HN 0.423 nan 8.290 nan 0.000 0.514 275 N N 0.385 119.065 118.700 -0.033 0.000 2.475 275 N HA 0.355 5.096 4.740 0.003 0.000 0.267 275 N C 1.271 176.712 175.510 -0.115 0.000 1.169 275 N CA 0.183 53.217 53.050 -0.026 0.000 0.947 275 N CB 0.280 38.811 38.487 0.073 0.000 1.061 275 N HN 1.079 nan 8.380 nan 0.000 0.466 276 I N 1.577 122.115 120.570 -0.052 0.000 3.762 276 I HA 0.216 4.387 4.170 0.003 0.000 0.333 276 I C 0.100 176.276 176.117 0.098 0.000 1.566 276 I CA -0.600 60.668 61.300 -0.054 0.000 1.129 276 I CB -0.489 37.513 38.000 0.003 0.000 1.218 276 I HN 0.511 nan 8.210 nan 0.000 0.456 277 Y N 1.318 121.699 120.300 0.136 0.000 2.817 277 Y HA -0.527 4.025 4.550 0.002 0.000 0.471 277 Y C 2.581 178.546 175.900 0.110 0.000 1.142 277 Y CA 1.917 60.089 58.100 0.120 0.000 2.725 277 Y CB -1.439 37.062 38.460 0.068 0.000 1.169 277 Y HN 0.458 nan 8.280 nan 0.000 0.619 278 T N -1.191 113.523 114.554 0.266 0.000 2.849 278 T HA -0.086 4.265 4.350 0.003 0.000 0.270 278 T C 1.553 176.388 174.700 0.225 0.000 1.066 278 T CA 1.421 63.621 62.100 0.167 0.000 1.130 278 T CB -0.884 68.044 68.868 0.100 0.000 0.864 278 T HN 0.757 nan 8.240 nan 0.000 0.481 279 G N 0.337 109.261 108.800 0.207 0.000 2.880 279 G HA2 0.104 4.065 3.960 0.003 0.000 0.209 279 G HA3 0.104 4.065 3.960 0.003 0.000 0.209 279 G C 1.646 176.634 174.900 0.147 0.000 1.157 279 G CA 0.416 45.638 45.100 0.204 0.000 0.779 279 G HN 0.530 nan 8.290 nan 0.000 0.539 280 S N 0.695 116.479 115.700 0.140 0.000 2.359 280 S HA -0.163 4.308 4.470 0.003 0.000 0.224 280 S C 2.170 176.722 174.600 -0.079 0.000 1.035 280 S CA 1.265 59.481 58.200 0.027 0.000 1.018 280 S CB -0.313 62.905 63.200 0.031 0.000 0.876 280 S HN 0.322 nan 8.310 nan 0.000 0.448 281 L N 0.886 122.059 121.223 -0.083 0.000 2.042 281 L HA -0.109 4.232 4.340 0.003 0.000 0.210 281 L C 1.856 178.442 176.870 -0.474 0.000 1.076 281 L CA 1.827 56.453 54.840 -0.357 0.000 0.749 281 L CB -0.924 40.783 42.059 -0.586 0.000 0.893 281 L HN 0.327 nan 8.230 nan 0.000 0.432 282 Y N -1.693 118.582 120.300 -0.041 0.000 2.395 282 Y HA -0.080 4.472 4.550 0.002 0.000 0.293 282 Y C 2.216 178.064 175.900 -0.085 0.000 1.123 282 Y CA 0.801 58.874 58.100 -0.046 0.000 1.227 282 Y CB -0.285 38.169 38.460 -0.011 0.000 1.012 282 Y HN 0.257 nan 8.280 nan 0.000 0.552 283 L N -0.518 120.683 121.223 -0.037 0.000 2.027 283 L HA -0.180 4.162 4.340 0.003 0.000 0.206 283 L C 2.251 178.973 176.870 -0.247 0.000 1.074 283 L CA 1.746 56.464 54.840 -0.204 0.000 0.745 283 L CB -0.948 40.942 42.059 -0.282 0.000 0.898 283 L HN -0.013 nan 8.230 nan 0.000 0.433 284 S N -0.344 115.202 115.700 -0.256 0.000 2.383 284 S HA -0.192 4.280 4.470 0.003 0.000 0.229 284 S C 1.835 176.262 174.600 -0.288 0.000 1.030 284 S CA 1.590 59.601 58.200 -0.315 0.000 1.002 284 S CB -0.617 62.369 63.200 -0.356 0.000 0.829 284 S HN 0.456 nan 8.310 nan 0.000 0.467 285 L N 2.007 123.098 121.223 -0.220 0.000 2.012 285 L HA -0.058 4.284 4.340 0.003 0.000 0.210 285 L C 1.910 178.719 176.870 -0.101 0.000 1.073 285 L CA 1.610 56.363 54.840 -0.145 0.000 0.748 285 L CB -0.650 41.376 42.059 -0.056 0.000 0.891 285 L HN 0.305 nan 8.230 nan 0.000 0.431 286 I N -1.449 119.077 120.570 -0.073 0.000 2.163 286 I HA -0.347 3.825 4.170 0.003 0.000 0.243 286 I C 2.686 178.694 176.117 -0.182 0.000 1.085 286 I CA 1.626 62.912 61.300 -0.023 0.000 1.347 286 I CB -0.696 37.325 38.000 0.036 0.000 1.044 286 I HN 0.340 nan 8.210 nan 0.000 0.408 287 S N 0.955 116.370 115.700 -0.475 0.000 2.359 287 S HA -0.210 4.261 4.470 0.003 0.000 0.224 287 S C 2.016 176.310 174.600 -0.510 0.000 1.035 287 S CA 1.584 59.199 58.200 -0.975 0.000 1.018 287 S CB -0.384 62.248 63.200 -0.946 0.000 0.876 287 S HN 0.330 nan 8.310 nan 0.000 0.448 288 L N 1.689 122.716 121.223 -0.327 0.000 1.989 288 L HA 0.031 4.373 4.340 0.003 0.000 0.211 288 L C 2.159 178.970 176.870 -0.097 0.000 1.071 288 L CA 1.811 56.529 54.840 -0.203 0.000 0.749 288 L CB -0.751 41.198 42.059 -0.183 0.000 0.890 288 L HN 0.403 nan 8.230 nan 0.000 0.431 289 L N -0.964 120.231 121.223 -0.046 0.000 2.131 289 L HA -0.181 4.160 4.340 0.003 0.000 0.210 289 L C 2.426 179.391 176.870 0.158 0.000 1.092 289 L CA 1.374 56.271 54.840 0.094 0.000 0.759 289 L CB -0.474 41.666 42.059 0.134 0.000 0.903 289 L HN 0.398 nan 8.230 nan 0.000 0.435 290 E N -0.564 119.676 120.200 0.066 0.000 2.140 290 E HA -0.076 4.276 4.350 0.003 0.000 0.191 290 E C 1.815 178.442 176.600 0.045 0.000 0.973 290 E CA 0.331 56.790 56.400 0.099 0.000 0.829 290 E CB 0.153 29.968 29.700 0.191 0.000 0.781 290 E HN 0.415 nan 8.360 nan 0.000 0.466 291 N N 0.696 119.368 118.700 -0.045 0.000 2.300 291 N HA -0.041 4.701 4.740 0.003 0.000 0.179 291 N C 0.667 176.172 175.510 -0.009 0.000 1.016 291 N CA 0.520 53.547 53.050 -0.039 0.000 0.876 291 N CB 0.177 38.597 38.487 -0.112 0.000 0.979 291 N HN -0.011 nan 8.380 nan 0.000 0.432 292 R N 0.872 121.371 120.500 -0.002 0.000 2.536 292 R HA 0.130 4.471 4.340 0.003 0.000 0.279 292 R C -1.009 175.336 176.300 0.075 0.000 1.001 292 R CA -0.398 55.717 56.100 0.025 0.000 1.027 292 R CB 0.782 31.087 30.300 0.009 0.000 1.096 292 R HN -0.159 nan 8.270 nan 0.000 0.502 293 D N 3.671 124.116 120.400 0.074 0.000 3.133 293 D HA 0.171 4.813 4.640 0.003 0.000 0.288 293 D C -0.242 176.139 176.300 0.135 0.000 1.346 293 D CA -0.061 53.998 54.000 0.099 0.000 0.934 293 D CB 0.118 40.952 40.800 0.056 0.000 1.042 293 D HN 0.314 nan 8.370 nan 0.000 0.506 294 L N 0.764 122.097 121.223 0.184 0.000 2.461 294 L HA 0.054 4.396 4.340 0.003 0.000 0.272 294 L C 1.021 178.038 176.870 0.245 0.000 1.197 294 L CA -0.017 54.918 54.840 0.157 0.000 0.836 294 L CB 0.520 42.624 42.059 0.076 0.000 1.105 294 L HN -0.045 nan 8.230 nan 0.000 0.477 295 Q N 1.468 121.368 119.800 0.167 0.000 2.226 295 Q HA 0.451 4.792 4.340 0.003 0.000 0.256 295 Q C -0.184 175.926 176.000 0.182 0.000 0.962 295 Q CA -0.713 55.202 55.803 0.185 0.000 0.887 295 Q CB 1.762 30.566 28.738 0.110 0.000 1.282 295 Q HN 0.700 nan 8.270 nan 0.000 0.449 296 A N 0.392 123.343 122.820 0.218 0.000 2.587 296 A HA 0.323 4.644 4.320 0.003 0.000 0.235 296 A C 1.243 178.885 177.584 0.097 0.000 1.044 296 A CA 1.250 53.386 52.037 0.166 0.000 0.754 296 A CB -0.637 18.457 19.000 0.157 0.000 0.968 296 A HN 1.053 nan 8.150 nan 0.000 0.509 297 G N 1.365 110.208 108.800 0.071 0.000 2.225 297 G HA2 -0.220 3.741 3.960 0.003 0.000 0.254 297 G HA3 -0.220 3.741 3.960 0.003 0.000 0.254 297 G C 0.135 175.065 174.900 0.050 0.000 0.988 297 G CA 0.566 45.701 45.100 0.057 0.000 0.625 297 G HN 0.916 nan 8.290 nan 0.000 0.527 298 E N 0.599 120.828 120.200 0.049 0.000 2.374 298 E HA 0.520 4.871 4.350 0.003 0.000 0.260 298 E C -0.289 176.346 176.600 0.058 0.000 1.101 298 E CA 0.257 56.687 56.400 0.050 0.000 0.907 298 E CB 0.787 30.517 29.700 0.051 0.000 1.014 298 E HN 0.139 nan 8.360 nan 0.000 0.427 299 T N 1.920 116.534 114.554 0.100 0.000 2.841 299 T HA 0.454 4.806 4.350 0.003 0.000 0.283 299 T C -0.122 174.749 174.700 0.285 0.000 1.000 299 T CA -0.563 61.643 62.100 0.177 0.000 0.977 299 T CB 0.621 69.601 68.868 0.188 0.000 0.979 299 T HN 0.246 nan 8.240 nan 0.000 0.446 300 I N 1.907 122.604 120.570 0.211 0.000 2.392 300 I HA 0.533 4.705 4.170 0.003 0.000 0.295 300 I C 0.907 177.019 176.117 -0.010 0.000 0.985 300 I CA -0.717 60.648 61.300 0.108 0.000 1.221 300 I CB 1.458 39.435 38.000 -0.038 0.000 1.366 300 I HN 0.697 nan 8.210 nan 0.000 0.467 301 G N 6.694 115.273 108.800 -0.368 0.000 2.347 301 G HA2 0.634 4.596 3.960 0.003 0.000 0.314 301 G HA3 0.634 4.596 3.960 0.003 0.000 0.314 301 G C -0.931 173.425 174.900 -0.907 0.000 1.126 301 G CA -0.307 44.216 45.100 -0.961 0.000 0.929 301 G HN 0.305 nan 8.290 nan 0.000 0.441 302 L N 2.023 122.482 121.223 -1.274 0.000 2.334 302 L HA 0.624 4.965 4.340 0.003 0.000 0.276 302 L C -0.657 175.432 176.870 -1.303 0.000 1.014 302 L CA -0.865 53.298 54.840 -1.128 0.000 0.815 302 L CB 2.014 43.344 42.059 -1.215 0.000 1.268 302 L HN 0.492 nan 8.230 nan 0.000 0.428 303 F N 1.963 121.392 119.950 -0.868 0.000 2.507 303 F HA 0.647 5.175 4.527 0.002 0.000 0.328 303 F C -0.233 175.396 175.800 -0.285 0.000 1.136 303 F CA -0.421 57.191 58.000 -0.647 0.000 0.930 303 F CB 1.857 40.261 39.000 -0.993 0.000 1.166 303 F HN 0.386 nan 8.300 nan 0.000 0.436 304 S N 5.867 121.017 115.700 -0.916 0.000 2.475 304 S HA 0.573 5.044 4.470 0.003 0.000 0.298 304 S C -1.731 172.381 174.600 -0.814 0.000 1.119 304 S CA -0.274 57.577 58.200 -0.581 0.000 1.085 304 S CB 0.610 63.777 63.200 -0.055 0.000 1.028 304 S HN 0.631 nan 8.310 nan 0.000 0.489 305 Y N 2.339 122.293 120.300 -0.577 0.000 2.462 305 Y HA 0.675 5.227 4.550 0.003 0.000 0.346 305 Y C -0.071 175.669 175.900 -0.267 0.000 0.976 305 Y CA -0.634 57.247 58.100 -0.365 0.000 1.044 305 Y CB 1.852 40.305 38.460 -0.012 0.000 1.230 305 Y HN 0.756 nan 8.280 nan 0.000 0.455 306 G N 2.851 111.103 108.800 -0.912 0.000 2.666 306 G HA2 0.466 4.428 3.960 0.003 0.000 0.303 306 G HA3 0.466 4.428 3.960 0.003 0.000 0.303 306 G C -1.301 172.912 174.900 -1.146 0.000 1.412 306 G CA -0.855 43.778 45.100 -0.778 0.000 0.979 306 G HN 0.700 nan 8.290 nan 0.000 0.507 307 S N -0.118 115.109 115.700 -0.788 0.000 2.558 307 S HA 0.411 4.883 4.470 0.003 0.000 0.287 307 S C 1.563 176.018 174.600 -0.243 0.000 1.321 307 S CA 1.230 59.211 58.200 -0.365 0.000 1.048 307 S CB 1.091 64.199 63.200 -0.154 0.000 0.844 307 S HN 2.080 nan 8.310 nan 0.000 0.512 308 G N 0.796 109.521 108.800 -0.125 0.000 2.278 308 G HA2 -0.175 3.786 3.960 0.003 0.000 0.210 308 G HA3 -0.175 3.786 3.960 0.003 0.000 0.210 308 G C 0.029 174.764 174.900 -0.275 0.000 1.000 308 G CA 0.100 45.074 45.100 -0.210 0.000 0.635 308 G HN 1.600 nan 8.290 nan 0.000 0.495 309 S N -1.217 114.349 115.700 -0.223 0.000 2.556 309 S HA 0.820 5.292 4.470 0.003 0.000 0.271 309 S C -1.141 173.288 174.600 -0.285 0.000 1.135 309 S CA -0.182 57.867 58.200 -0.252 0.000 0.858 309 S CB 2.990 66.171 63.200 -0.032 0.000 1.114 309 S HN 1.287 nan 8.310 nan 0.000 0.468 310 V N 1.163 120.817 119.914 -0.434 0.000 2.686 310 V HA 0.920 5.041 4.120 0.003 0.000 0.306 310 V C 0.087 175.920 176.094 -0.436 0.000 1.065 310 V CA -0.256 61.748 62.300 -0.493 0.000 0.894 310 V CB 1.016 32.337 31.823 -0.836 0.000 1.004 310 V HN 1.309 nan 8.190 nan 0.000 0.424 311 V N 2.854 122.716 119.914 -0.086 0.000 2.960 311 V HA 1.009 5.131 4.120 0.003 0.000 0.315 311 V C -0.623 175.595 176.094 0.207 0.000 1.087 311 V CA -0.973 61.444 62.300 0.196 0.000 0.982 311 V CB 2.143 nan 31.823 nan 0.000 1.039 311 V HN 0.919 nan 8.190 nan 0.000 0.437 312 E N 2.112 122.461 120.200 0.247 0.000 2.291 312 E HA 0.604 4.956 4.350 0.003 0.000 0.276 312 E C -2.321 174.560 176.600 0.469 0.000 0.896 312 E CA -0.408 56.238 56.400 0.411 0.000 0.774 312 E CB 2.116 32.110 29.700 0.490 0.000 1.227 312 E HN 0.643 nan 8.360 nan 0.000 0.413 313 F N 5.421 125.630 119.950 0.431 0.000 2.436 313 F HA 0.580 5.109 4.527 0.002 0.000 0.340 313 F C -1.154 174.835 175.800 0.314 0.000 1.113 313 F CA -0.191 57.977 58.000 0.280 0.000 1.022 313 F CB 0.806 39.942 39.000 0.226 0.000 1.128 313 F HN 0.499 nan 8.300 nan 0.000 0.466 314 Y N 1.789 121.982 120.300 -0.178 0.000 2.670 314 Y HA 0.689 5.241 4.550 0.003 0.000 0.334 314 Y C -1.392 174.462 175.900 -0.078 0.000 1.185 314 Y CA -1.289 56.874 58.100 0.105 0.000 1.053 314 Y CB 0.806 39.346 38.460 0.133 0.000 1.298 314 Y HN 0.513 nan 8.280 nan 0.000 0.459 315 S N 1.425 117.350 115.700 0.376 0.000 2.638 315 S HA 0.997 5.469 4.470 0.003 0.000 0.302 315 S C -1.041 173.758 174.600 0.331 0.000 1.096 315 S CA -0.221 58.142 58.200 0.273 0.000 0.953 315 S CB 1.759 65.314 63.200 0.591 0.000 1.107 315 S HN 1.736 nan 8.310 nan 0.000 0.503 316 A N 1.128 124.079 122.820 0.218 0.000 2.486 316 A HA 0.760 5.082 4.320 0.003 0.000 0.300 316 A C -0.521 177.139 177.584 0.128 0.000 1.048 316 A CA -0.747 51.400 52.037 0.183 0.000 0.696 316 A CB 1.589 20.691 19.000 0.170 0.000 1.278 316 A HN 0.791 nan 8.150 nan 0.000 0.405 317 T N 2.395 117.009 114.554 0.100 0.000 2.797 317 T HA 0.523 4.875 4.350 0.003 0.000 0.279 317 T C -0.049 174.658 174.700 0.012 0.000 0.991 317 T CA -0.207 61.933 62.100 0.067 0.000 0.979 317 T CB 0.646 69.563 68.868 0.082 0.000 0.943 317 T HN 0.476 nan 8.240 nan 0.000 0.444 318 L N 3.049 124.248 121.223 -0.039 0.000 2.416 318 L HA 0.333 4.674 4.340 0.003 0.000 0.272 318 L C 0.061 176.932 176.870 0.003 0.000 1.161 318 L CA -0.447 54.318 54.840 -0.125 0.000 0.845 318 L CB 0.523 42.404 42.059 -0.296 0.000 1.119 318 L HN 0.321 nan 8.230 nan 0.000 0.464 319 V N 2.693 122.636 119.914 0.048 0.000 2.481 319 V HA 0.129 4.251 4.120 0.003 0.000 0.286 319 V C 0.333 176.552 176.094 0.209 0.000 1.042 319 V CA -0.741 61.626 62.300 0.112 0.000 0.928 319 V CB 1.546 33.421 31.823 0.086 0.000 0.986 319 V HN 0.751 nan 8.190 nan 0.000 0.462 320 E N 2.861 123.156 120.200 0.159 0.000 2.465 320 E HA 0.275 4.627 4.350 0.003 0.000 0.260 320 E C 1.173 177.871 176.600 0.164 0.000 0.980 320 E CA 1.013 57.509 56.400 0.159 0.000 0.927 320 E CB 0.244 30.007 29.700 0.104 0.000 0.934 320 E HN 1.049 nan 8.360 nan 0.000 0.459 321 G N 3.647 112.532 108.800 0.143 0.000 2.175 321 G HA2 -0.392 3.570 3.960 0.003 0.000 0.244 321 G HA3 -0.392 3.570 3.960 0.003 0.000 0.244 321 G C 0.462 175.461 174.900 0.165 0.000 0.982 321 G CA 0.557 45.726 45.100 0.114 0.000 0.641 321 G HN 0.822 nan 8.290 nan 0.000 0.527 322 Y N 0.856 121.247 120.300 0.152 0.000 2.193 322 Y HA -0.014 4.537 4.550 0.002 0.000 0.285 322 Y C 2.390 178.402 175.900 0.187 0.000 1.166 322 Y CA 1.866 60.072 58.100 0.178 0.000 1.181 322 Y CB -0.372 38.151 38.460 0.104 0.000 0.976 322 Y HN 0.172 nan 8.280 nan 0.000 0.520 323 K N 0.674 120.669 120.400 -0.675 0.000 2.218 323 K HA -0.170 4.152 4.320 0.003 0.000 0.205 323 K C 1.192 177.702 176.600 -0.149 0.000 1.046 323 K CA 1.492 57.505 56.287 -0.456 0.000 0.933 323 K CB -0.501 31.711 32.500 -0.481 0.000 0.728 323 K HN 0.558 nan 8.250 nan 0.000 0.454 324 D N -0.308 120.024 120.400 -0.113 0.000 2.348 324 D HA -0.090 4.551 4.640 0.003 0.000 0.216 324 D C 1.106 177.200 176.300 -0.343 0.000 0.970 324 D CA 0.811 54.690 54.000 -0.203 0.000 0.889 324 D CB 0.029 40.682 40.800 -0.246 0.000 0.912 324 D HN 0.383 nan 8.370 nan 0.000 0.524 325 H N -0.730 118.361 119.070 0.034 0.000 2.592 325 H HA 0.266 4.824 4.556 0.002 0.000 0.279 325 H C 0.528 175.916 175.328 0.099 0.000 1.089 325 H CA -0.074 56.016 56.048 0.070 0.000 1.150 325 H CB 1.328 31.148 29.762 0.096 0.000 1.575 325 H HN 0.056 nan 8.280 nan 0.000 0.547 326 L N 0.301 121.618 121.223 0.156 0.000 2.332 326 L HA 0.312 4.654 4.340 0.003 0.000 0.269 326 L C 0.208 177.120 176.870 0.069 0.000 1.016 326 L CA -0.585 54.361 54.840 0.177 0.000 0.809 326 L CB 1.513 43.698 42.059 0.211 0.000 1.280 326 L HN -0.098 nan 8.230 nan 0.000 0.447 327 D N 0.159 120.576 120.400 0.028 0.000 2.552 327 D HA 0.090 4.731 4.640 0.003 0.000 0.285 327 D C 0.526 176.716 176.300 -0.184 0.000 1.206 327 D CA -0.109 53.793 54.000 -0.164 0.000 0.826 327 D CB 1.057 41.671 40.800 -0.310 0.000 1.179 327 D HN 0.542 nan 8.370 nan 0.000 0.508 328 Q N 1.295 121.115 119.800 0.034 0.000 2.096 328 Q HA -0.207 4.134 4.340 0.003 0.000 0.204 328 Q C 1.661 177.689 176.000 0.045 0.000 0.982 328 Q CA 1.972 57.859 55.803 0.139 0.000 0.850 328 Q CB 0.291 29.107 28.738 0.129 0.000 0.901 328 Q HN 0.449 nan 8.270 nan 0.000 0.422 329 A N 0.597 123.399 122.820 -0.030 0.000 1.877 329 A HA -0.113 4.209 4.320 0.003 0.000 0.216 329 A C 2.281 179.811 177.584 -0.089 0.000 1.186 329 A CA 1.707 53.715 52.037 -0.048 0.000 0.620 329 A CB -1.064 17.904 19.000 -0.053 0.000 0.822 329 A HN 0.553 nan 8.150 nan 0.000 0.443 330 A N -1.096 121.624 122.820 -0.166 0.000 1.933 330 A HA -0.184 4.138 4.320 0.003 0.000 0.218 330 A C 2.040 179.512 177.584 -0.186 0.000 1.175 330 A CA 1.745 53.661 52.037 -0.201 0.000 0.628 330 A CB -0.866 17.975 19.000 -0.265 0.000 0.814 330 A HN 0.645 nan 8.150 nan 0.000 0.444 331 H N -0.243 118.784 119.070 -0.072 0.000 2.357 331 H HA -0.013 4.544 4.556 0.002 0.000 0.301 331 H C 1.993 177.210 175.328 -0.186 0.000 1.082 331 H CA 1.599 57.571 56.048 -0.127 0.000 1.342 331 H CB -0.313 29.521 29.762 0.119 0.000 1.389 331 H HN 0.511 nan 8.280 nan 0.000 0.511 332 K N 0.429 120.814 120.400 -0.025 0.000 2.057 332 K HA -0.058 4.263 4.320 0.003 0.000 0.207 332 K C 2.372 178.909 176.600 -0.105 0.000 1.049 332 K CA 1.068 57.297 56.287 -0.096 0.000 0.931 332 K CB 0.008 32.482 32.500 -0.042 0.000 0.714 332 K HN 0.181 nan 8.250 nan 0.000 0.440 333 A N 1.129 123.898 122.820 -0.085 0.000 1.902 333 A HA -0.161 4.161 4.320 0.003 0.000 0.217 333 A C 2.066 179.595 177.584 -0.093 0.000 1.181 333 A CA 1.194 53.182 52.037 -0.081 0.000 0.623 333 A CB -0.600 18.356 19.000 -0.073 0.000 0.818 333 A HN 0.273 nan 8.150 nan 0.000 0.443 334 L N -0.207 120.945 121.223 -0.118 0.000 2.013 334 L HA -0.187 4.154 4.340 0.003 0.000 0.212 334 L C 2.291 179.078 176.870 -0.137 0.000 1.073 334 L CA 1.933 56.681 54.840 -0.153 0.000 0.753 334 L CB -0.395 41.503 42.059 -0.267 0.000 0.890 334 L HN 0.423 nan 8.230 nan 0.000 0.432 335 L N -0.898 120.246 121.223 -0.132 0.000 2.072 335 L HA -0.126 4.216 4.340 0.003 0.000 0.205 335 L C 2.218 179.013 176.870 -0.125 0.000 1.079 335 L CA 0.968 55.730 54.840 -0.130 0.000 0.752 335 L CB -0.661 41.282 42.059 -0.193 0.000 0.906 335 L HN 0.328 nan 8.230 nan 0.000 0.436 336 N N 0.064 118.691 118.700 -0.120 0.000 2.270 336 N HA -0.107 4.635 4.740 0.003 0.000 0.181 336 N C 1.286 176.783 175.510 -0.021 0.000 1.016 336 N CA 0.812 53.810 53.050 -0.087 0.000 0.870 336 N CB -0.303 38.130 38.487 -0.090 0.000 0.979 336 N HN 0.258 nan 8.380 nan 0.000 0.431 337 N N 0.831 119.515 118.700 -0.027 0.000 2.461 337 N HA 0.015 4.756 4.740 0.003 0.000 0.188 337 N C 0.116 175.635 175.510 0.015 0.000 1.134 337 N CA 0.178 53.224 53.050 -0.007 0.000 0.878 337 N CB 0.261 38.731 38.487 -0.028 0.000 0.972 337 N HN 0.269 nan 8.380 nan 0.000 0.456 338 R N -0.030 120.506 120.500 0.060 0.000 2.707 338 R HA 0.239 4.580 4.340 0.003 0.000 0.270 338 R C -0.023 176.384 176.300 0.177 0.000 1.083 338 R CA 0.265 56.435 56.100 0.117 0.000 1.182 338 R CB 0.451 30.903 30.300 0.253 0.000 1.084 338 R HN -0.103 nan 8.270 nan 0.000 0.528 339 T N 1.458 116.069 114.554 0.094 0.000 2.771 339 T HA 0.098 4.449 4.350 0.003 0.000 0.281 339 T C -0.282 174.254 174.700 -0.273 0.000 0.982 339 T CA -0.590 61.533 62.100 0.039 0.000 0.978 339 T CB 1.236 70.211 68.868 0.178 0.000 0.930 339 T HN 0.432 nan 8.240 nan 0.000 0.447 340 E N 2.498 122.394 120.200 -0.508 0.000 2.373 340 E HA 0.365 4.717 4.350 0.003 0.000 0.267 340 E C -1.069 175.343 176.600 -0.313 0.000 1.032 340 E CA -0.324 55.597 56.400 -0.797 0.000 0.889 340 E CB 0.700 30.121 29.700 -0.465 0.000 0.984 340 E HN 0.255 nan 8.360 nan 0.000 0.425 341 V N 3.614 123.370 119.914 -0.263 0.000 2.735 341 V HA 0.177 4.299 4.120 0.003 0.000 0.310 341 V C -0.089 175.991 176.094 -0.023 0.000 1.061 341 V CA -0.535 61.709 62.300 -0.094 0.000 0.913 341 V CB 2.095 33.869 31.823 -0.081 0.000 1.005 341 V HN 0.918 nan 8.190 nan 0.000 0.428 342 S N 3.805 119.514 115.700 0.015 0.000 2.596 342 S HA 0.190 4.662 4.470 0.003 0.000 0.260 342 S C 1.174 175.835 174.600 0.101 0.000 1.336 342 S CA -0.146 58.076 58.200 0.037 0.000 0.993 342 S CB 1.268 64.483 63.200 0.024 0.000 0.923 342 S HN 0.469 nan 8.310 nan 0.000 0.567 343 V N 1.203 121.177 119.914 0.100 0.000 2.343 343 V HA -0.153 3.968 4.120 0.003 0.000 0.247 343 V C 2.258 178.478 176.094 0.210 0.000 1.051 343 V CA 2.237 64.647 62.300 0.183 0.000 1.036 343 V CB -1.021 30.877 31.823 0.125 0.000 0.654 343 V HN 0.840 nan 8.190 nan 0.000 0.451 344 D N 0.314 120.774 120.400 0.100 0.000 2.144 344 D HA -0.108 4.533 4.640 0.003 0.000 0.199 344 D C 2.229 178.541 176.300 0.020 0.000 0.984 344 D CA 1.613 55.640 54.000 0.045 0.000 0.834 344 D CB -0.254 40.551 40.800 0.009 0.000 0.955 344 D HN 0.447 nan 8.370 nan 0.000 0.465 345 A N 0.324 123.165 122.820 0.036 0.000 1.898 345 A HA -0.208 4.113 4.320 0.003 0.000 0.216 345 A C 2.184 179.856 177.584 0.147 0.000 1.181 345 A CA 1.376 53.401 52.037 -0.021 0.000 0.620 345 A CB -1.098 17.904 19.000 0.004 0.000 0.819 345 A HN 0.373 nan 8.150 nan 0.000 0.442 346 Y N 1.127 121.533 120.300 0.176 0.000 2.114 346 Y HA -0.257 4.295 4.550 0.003 0.000 0.282 346 Y C 2.090 178.130 175.900 0.235 0.000 1.165 346 Y CA 2.317 60.565 58.100 0.247 0.000 1.148 346 Y CB -0.497 38.039 38.460 0.127 0.000 0.972 346 Y HN 0.476 nan 8.280 nan 0.000 0.504 347 E N -0.553 119.478 120.200 -0.281 0.000 2.077 347 E HA -0.166 4.185 4.350 0.003 0.000 0.193 347 E C 2.119 178.651 176.600 -0.115 0.000 0.989 347 E CA 1.775 57.969 56.400 -0.343 0.000 0.800 347 E CB -0.266 29.337 29.700 -0.161 0.000 0.746 347 E HN 0.509 nan 8.360 nan 0.000 0.452 348 T N 0.828 115.325 114.554 -0.095 0.000 2.708 348 T HA -0.138 4.214 4.350 0.003 0.000 0.266 348 T C 1.570 176.223 174.700 -0.077 0.000 1.037 348 T CA 1.063 63.091 62.100 -0.120 0.000 1.146 348 T CB -0.406 68.325 68.868 -0.228 0.000 0.865 348 T HN 0.128 nan 8.240 nan 0.000 0.435 349 F N 0.189 120.130 119.950 -0.014 0.000 2.126 349 F HA -0.049 4.480 4.527 0.003 0.000 0.299 349 F C 2.047 177.886 175.800 0.065 0.000 1.096 349 F CA 1.033 59.053 58.000 0.033 0.000 1.255 349 F CB -0.438 38.591 39.000 0.049 0.000 0.997 349 F HN 0.087 nan 8.300 nan 0.000 0.479 350 F N 1.243 121.216 119.950 0.039 0.000 2.069 350 F HA -0.244 4.284 4.527 0.002 0.000 0.298 350 F C 2.241 178.083 175.800 0.070 0.000 1.113 350 F CA 1.815 59.800 58.000 -0.024 0.000 1.214 350 F CB -0.347 38.480 39.000 -0.290 0.000 0.978 350 F HN -0.218 nan 8.300 nan 0.000 0.474 351 K N -0.228 120.304 120.400 0.221 0.000 2.057 351 K HA -0.162 4.159 4.320 0.003 0.000 0.207 351 K C 2.139 178.778 176.600 0.066 0.000 1.049 351 K CA 1.570 57.945 56.287 0.146 0.000 0.931 351 K CB -0.250 32.305 32.500 0.091 0.000 0.714 351 K HN 0.230 nan 8.250 nan 0.000 0.440 352 R N -0.145 120.388 120.500 0.056 0.000 2.081 352 R HA -0.117 4.225 4.340 0.003 0.000 0.235 352 R C 2.195 178.488 176.300 -0.011 0.000 1.131 352 R CA 1.451 57.559 56.100 0.013 0.000 0.960 352 R CB -0.384 29.929 30.300 0.021 0.000 0.856 352 R HN 0.157 nan 8.270 nan 0.000 0.436 353 F N 2.120 122.013 119.950 -0.095 0.000 2.095 353 F HA -0.248 4.280 4.527 0.003 0.000 0.298 353 F C 1.819 177.519 175.800 -0.167 0.000 1.104 353 F CA 1.688 59.601 58.000 -0.145 0.000 1.232 353 F CB -0.084 38.803 39.000 -0.187 0.000 0.987 353 F HN -0.029 nan 8.300 nan 0.000 0.475 354 D N 0.111 120.530 120.400 0.031 0.000 2.158 354 D HA -0.188 4.453 4.640 0.003 0.000 0.197 354 D C 1.426 177.678 176.300 -0.079 0.000 0.995 354 D CA 1.636 55.626 54.000 -0.016 0.000 0.846 354 D CB -0.351 40.462 40.800 0.023 0.000 0.941 354 D HN 0.388 nan 8.370 nan 0.000 0.456 355 D N -0.634 119.708 120.400 -0.096 0.000 2.369 355 D HA 0.035 4.677 4.640 0.003 0.000 0.211 355 D C 0.374 176.567 176.300 -0.179 0.000 1.077 355 D CA -0.020 53.916 54.000 -0.106 0.000 0.842 355 D CB 1.003 41.765 40.800 -0.064 0.000 0.947 355 D HN -0.135 nan 8.370 nan 0.000 0.509 356 V N 1.592 121.324 119.914 -0.304 0.000 5.578 356 V HA -0.281 3.841 4.120 0.003 0.000 0.275 356 V C 0.567 176.374 176.094 -0.480 0.000 0.642 356 V CA 0.773 62.784 62.300 -0.482 0.000 0.613 356 V CB -1.880 29.690 31.823 -0.422 0.000 0.301 356 V HN 0.324 nan 8.190 nan 0.000 0.782 357 E N 0.860 120.865 120.200 -0.326 0.000 1.996 357 E HA 0.371 4.722 4.350 0.003 0.000 0.280 357 E C 0.134 176.617 176.600 -0.196 0.000 1.092 357 E CA -0.737 55.556 56.400 -0.179 0.000 0.862 357 E CB 0.309 29.962 29.700 -0.077 0.000 1.066 357 E HN 0.499 nan 8.360 nan 0.000 0.396 358 F N 2.984 122.929 119.950 -0.009 0.000 2.563 358 F HA 0.079 4.607 4.527 0.002 0.000 0.363 358 F C 0.954 176.766 175.800 0.019 0.000 1.123 358 F CA 0.518 58.525 58.000 0.012 0.000 1.307 358 F CB 0.605 39.610 39.000 0.008 0.000 1.115 358 F HN 0.362 nan 8.300 nan 0.000 0.592 359 D N 2.676 123.204 120.400 0.213 0.000 2.318 359 D HA 0.070 4.711 4.640 0.003 0.000 0.233 359 D C 0.247 176.633 176.300 0.144 0.000 1.348 359 D CA -0.193 53.887 54.000 0.133 0.000 0.983 359 D CB 0.589 41.427 40.800 0.063 0.000 1.416 359 D HN 0.650 nan 8.370 nan 0.000 0.558 360 E N 1.346 121.624 120.200 0.129 0.000 2.204 360 E HA -0.170 4.181 4.350 0.003 0.000 0.195 360 E C 1.306 177.977 176.600 0.119 0.000 0.990 360 E CA 0.719 57.186 56.400 0.111 0.000 0.821 360 E CB 0.618 30.371 29.700 0.087 0.000 0.750 360 E HN 0.596 nan 8.360 nan 0.000 0.477 361 E N 1.213 121.474 120.200 0.101 0.000 2.028 361 E HA -0.193 4.158 4.350 0.003 0.000 0.190 361 E C 2.056 178.732 176.600 0.127 0.000 0.984 361 E CA 0.771 57.232 56.400 0.103 0.000 0.800 361 E CB 0.135 29.865 29.700 0.050 0.000 0.758 361 E HN 0.212 nan 8.360 nan 0.000 0.448 362 Q N 0.091 119.947 119.800 0.093 0.000 2.084 362 Q HA -0.162 4.179 4.340 0.003 0.000 0.202 362 Q C 1.400 177.624 176.000 0.373 0.000 0.978 362 Q CA 1.516 57.379 55.803 0.100 0.000 0.844 362 Q CB 0.038 28.707 28.738 -0.115 0.000 0.898 362 Q HN 0.307 nan 8.270 nan 0.000 0.426 363 D N -0.376 120.234 120.400 0.350 0.000 2.355 363 D HA 0.115 4.757 4.640 0.003 0.000 0.218 363 D C 0.152 176.571 176.300 0.198 0.000 1.004 363 D CA 0.684 54.908 54.000 0.374 0.000 0.880 363 D CB 0.105 41.045 40.800 0.233 0.000 0.911 363 D HN 0.229 nan 8.370 nan 0.000 0.528 364 A N 0.367 123.298 122.820 0.184 0.000 2.560 364 A HA -0.214 4.108 4.320 0.003 0.000 0.299 364 A C 1.737 179.206 177.584 -0.192 0.000 1.484 364 A CA 0.801 52.884 52.037 0.076 0.000 0.749 364 A CB -2.109 16.934 19.000 0.072 0.000 1.072 364 A HN 0.402 nan 8.150 nan 0.000 0.426 365 V N -1.339 118.501 119.914 -0.122 0.000 2.759 365 V HA -0.229 3.893 4.120 0.003 0.000 0.256 365 V C 2.237 178.146 176.094 -0.308 0.000 1.080 365 V CA 2.181 64.252 62.300 -0.383 0.000 1.101 365 V CB -1.123 30.416 31.823 -0.473 0.000 0.698 365 V HN 1.088 nan 8.190 nan 0.000 0.477 366 H N 1.382 120.376 119.070 -0.125 0.000 2.518 366 H HA -0.050 4.507 4.556 0.003 0.000 0.289 366 H C 1.612 176.894 175.328 -0.077 0.000 1.051 366 H CA 1.657 57.658 56.048 -0.078 0.000 1.280 366 H CB -0.442 29.300 29.762 -0.034 0.000 1.380 366 H HN 0.606 nan 8.280 nan 0.000 0.566 367 E N 0.549 120.364 120.200 -0.641 0.000 2.481 367 E HA -0.042 4.310 4.350 0.003 0.000 0.195 367 E C 0.213 176.690 176.600 -0.206 0.000 1.047 367 E CA 0.395 56.573 56.400 -0.371 0.000 0.867 367 E CB 0.248 29.723 29.700 -0.375 0.000 0.858 367 E HN 0.444 nan 8.360 nan 0.000 0.513 368 D N 0.246 120.503 120.400 -0.238 0.000 2.525 368 D HA 0.094 4.736 4.640 0.003 0.000 0.229 368 D C 1.003 177.262 176.300 -0.068 0.000 1.202 368 D CA -0.049 53.866 54.000 -0.141 0.000 0.828 368 D CB 0.195 40.823 40.800 -0.286 0.000 1.008 368 D HN 0.027 nan 8.370 nan 0.000 0.493 369 R N -0.056 120.338 120.500 -0.177 0.000 2.193 369 R HA -0.080 4.261 4.340 0.003 0.000 0.229 369 R C 0.678 176.855 176.300 -0.204 0.000 1.110 369 R CA 0.891 56.858 56.100 -0.221 0.000 0.988 369 R CB 0.030 30.056 30.300 -0.457 0.000 0.871 369 R HN 0.368 nan 8.270 nan 0.000 0.458 370 H N -0.448 118.680 119.070 0.098 0.000 2.542 370 H HA 0.221 4.778 4.556 0.003 0.000 0.283 370 H C 0.686 175.997 175.328 -0.028 0.000 1.059 370 H CA 0.078 56.139 56.048 0.021 0.000 1.162 370 H CB 0.151 29.913 29.762 -0.001 0.000 1.539 370 H HN 0.220 nan 8.280 nan 0.000 0.543 371 I N -3.588 117.034 120.570 0.088 0.000 3.145 371 I HA 0.428 4.600 4.170 0.003 0.000 0.313 371 I C -0.796 175.330 176.117 0.016 0.000 1.122 371 I CA -1.344 59.966 61.300 0.016 0.000 0.987 371 I CB 1.842 39.890 38.000 0.080 0.000 1.236 371 I HN -0.352 nan 8.210 nan 0.000 0.453 372 F N 2.669 122.661 119.950 0.069 0.000 2.471 372 F HA 0.457 4.986 4.527 0.002 0.000 0.353 372 F C -0.154 175.785 175.800 0.231 0.000 1.113 372 F CA 0.387 58.438 58.000 0.085 0.000 1.262 372 F CB 0.736 39.712 39.000 -0.040 0.000 1.146 372 F HN 0.517 nan 8.300 nan 0.000 0.578 373 Y N 1.028 121.577 120.300 0.415 0.000 2.581 373 Y HA 0.563 5.114 4.550 0.002 0.000 0.337 373 Y C -1.701 174.434 175.900 0.392 0.000 1.108 373 Y CA -2.169 56.133 58.100 0.336 0.000 1.033 373 Y CB 0.498 39.064 38.460 0.176 0.000 1.318 373 Y HN 0.450 nan 8.280 nan 0.000 0.459 374 L N 3.274 124.815 121.223 0.531 0.000 2.456 374 L HA 0.355 4.696 4.340 0.003 0.000 0.277 374 L C 0.800 177.892 176.870 0.369 0.000 1.124 374 L CA 1.109 56.067 54.840 0.197 0.000 0.880 374 L CB 0.531 42.704 42.059 0.191 0.000 1.192 374 L HN 0.892 nan 8.230 nan 0.000 0.463 375 S N 3.093 118.831 115.700 0.064 0.000 2.483 375 S HA 0.231 4.702 4.470 0.003 0.000 0.221 375 S C 0.425 174.789 174.600 -0.393 0.000 1.030 375 S CA 0.147 58.383 58.200 0.060 0.000 0.925 375 S CB -0.343 62.832 63.200 -0.040 0.000 0.795 375 S HN 0.821 nan 8.310 nan 0.000 0.511 376 N N 0.042 118.416 118.700 -0.544 0.000 3.348 376 N HA 0.319 5.060 4.740 0.003 0.000 0.233 376 N C -2.066 173.216 175.510 -0.380 0.000 1.440 376 N CA -0.767 51.713 53.050 -0.951 0.000 0.887 376 N CB 0.629 38.761 38.487 -0.592 0.000 1.410 376 N HN 0.183 nan 8.380 nan 0.000 0.502 377 I N 0.100 120.541 120.570 -0.215 0.000 2.418 377 I HA 0.333 4.505 4.170 0.003 0.000 0.287 377 I C -0.589 175.499 176.117 -0.049 0.000 1.008 377 I CA -0.370 60.919 61.300 -0.018 0.000 1.104 377 I CB 1.878 39.958 38.000 0.134 0.000 1.264 377 I HN 0.400 nan 8.210 nan 0.000 0.438 378 E N 5.260 125.428 120.200 -0.052 0.000 2.246 378 E HA 0.332 4.683 4.350 0.003 0.000 0.266 378 E C -0.743 175.844 176.600 -0.021 0.000 0.880 378 E CA -0.631 55.744 56.400 -0.041 0.000 0.762 378 E CB 1.665 31.330 29.700 -0.058 0.000 1.180 378 E HN 0.639 nan 8.360 nan 0.000 0.416 379 N N 3.418 122.111 118.700 -0.012 0.000 2.740 379 N HA -0.235 4.506 4.740 0.003 0.000 0.248 379 N C -0.496 175.014 175.510 0.000 0.000 1.062 379 N CA 0.555 53.602 53.050 -0.005 0.000 0.704 379 N CB -0.752 37.730 38.487 -0.007 0.000 0.968 379 N HN 0.672 nan 8.380 nan 0.000 0.547 380 N N -3.153 115.550 118.700 0.004 0.000 2.778 380 N HA -0.180 4.562 4.740 0.003 0.000 0.249 380 N C -0.902 174.616 175.510 0.013 0.000 1.069 380 N CA 1.268 54.324 53.050 0.010 0.000 0.831 380 N CB -0.900 37.593 38.487 0.009 0.000 1.142 380 N HN 0.247 nan 8.380 nan 0.000 0.573 381 V N 1.451 121.368 119.914 0.006 0.000 2.370 381 V HA 0.268 4.389 4.120 0.003 0.000 0.283 381 V C 0.923 177.011 176.094 -0.011 0.000 1.023 381 V CA -0.612 61.694 62.300 0.010 0.000 0.857 381 V CB 1.781 33.609 31.823 0.009 0.000 0.985 381 V HN 0.053 nan 8.190 nan 0.000 0.443 382 R N 3.278 123.778 120.500 -0.001 0.000 2.489 382 R HA 0.320 4.662 4.340 0.003 0.000 0.287 382 R C -0.139 176.040 176.300 -0.201 0.000 1.053 382 R CA 0.019 56.056 56.100 -0.106 0.000 1.036 382 R CB 0.782 31.040 30.300 -0.071 0.000 0.966 382 R HN 0.693 nan 8.270 nan 0.000 0.432 383 E N 2.043 122.035 120.200 -0.345 0.000 2.195 383 E HA 0.255 4.606 4.350 0.003 0.000 0.271 383 E C -1.284 175.004 176.600 -0.520 0.000 0.923 383 E CA -0.635 55.594 56.400 -0.285 0.000 0.790 383 E CB 1.520 31.118 29.700 -0.170 0.000 1.155 383 E HN 0.382 nan 8.360 nan 0.000 0.402 384 Y N 0.276 120.572 120.300 -0.006 0.000 2.409 384 Y HA 0.207 4.759 4.550 0.003 0.000 0.343 384 Y C -0.097 175.749 175.900 -0.090 0.000 0.973 384 Y CA -0.975 57.120 58.100 -0.009 0.000 1.064 384 Y CB 1.314 39.808 38.460 0.056 0.000 1.207 384 Y HN 0.593 nan 8.280 nan 0.000 0.452 385 H N 3.286 122.196 119.070 -0.266 0.000 2.683 385 H HA 0.482 5.039 4.556 0.002 0.000 0.339 385 H C -0.613 174.562 175.328 -0.254 0.000 1.081 385 H CA -0.471 55.308 56.048 -0.448 0.000 1.432 385 H CB 0.638 29.684 29.762 -1.192 0.000 1.462 385 H HN 0.645 nan 8.280 nan 0.000 0.557 386 R N 5.061 125.134 120.500 -0.710 0.000 2.604 386 R HA 0.300 4.642 4.340 0.003 0.000 0.287 386 R C -2.578 173.192 176.300 -0.884 0.000 0.970 386 R CA -2.196 53.484 56.100 -0.700 0.000 0.946 386 R CB 0.906 31.003 30.300 -0.338 0.000 1.127 386 R HN 0.598 nan 8.270 nan 0.000 0.473 387 P HA -0.113 nan 4.420 nan 0.000 0.265 387 P C -0.540 176.595 177.300 -0.276 0.000 1.187 387 P CA 0.392 63.258 63.100 -0.390 0.000 0.766 387 P CB 0.430 31.905 31.700 -0.375 0.000 0.820 388 E N 0.000 120.124 120.200 -0.127 0.000 2.725 388 E HA 0.000 4.352 4.350 0.003 0.000 0.291 388 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 388 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440