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 3mr6_1_A DATA FIRST_RESID -2 DATA SEQUENCE GPHMATGQDR VVALVDMDCF FVQVEQRQNP HLRNKPCAVV QYKSWKGGGI DATA SEQUENCE IAVSYEARAF GVTRSMWADD AKKLCPDLLL AQVRESRGKA NLTKYREASV DATA SEQUENCE EVMEIMSRFA VIERASIDEA YVDLTSAVQE RLQKLQGQPI SADLLPSTYI DATA SEQUENCE EGLPQGPXXX XXXVQKEGMR KQGLFQWLDS LQIDNLTSPD LQLTVGAVIV DATA SEQUENCE EEMRAAIERE TGFQCSAGIS HNKVLAKLAC GLNKPNRQTL VSHGSVPQLF DATA SEQUENCE SQMPIRKIRS LGGKLGASVI EILGIEYMGE LTQFTESQLQ SHFGEKNGSW DATA SEQUENCE LYAMCRGIEH DPVKPRQLPK TIGCSKNFPG KTALATREQV QWWLLQLAQE DATA SEQUENCE LEERLTKDRN DNDRVATQLV VSIRVQGDKR LSSLRRCCAL TRYDAHKMSH DATA SEQUENCE DAFTVIKNMN TSGXXTEWSP PLTMLFLCAT KFSAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -2 G C 0.000 174.849 174.900 -0.085 0.000 0.946 -2 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 -1 P HA 0.001 nan 4.420 nan 0.000 0.217 -1 P C 0.737 177.815 177.300 -0.370 0.000 1.150 -1 P CA 1.155 64.053 63.100 -0.337 0.000 0.832 -1 P CB -0.192 31.192 31.700 -0.528 0.000 0.787 0 H N -1.979 117.094 119.070 0.004 0.000 2.551 0 H HA 0.240 4.791 4.556 -0.007 0.000 0.271 0 H C 0.663 176.000 175.328 0.014 0.000 0.984 0 H CA -0.304 55.749 56.048 0.007 0.000 1.164 0 H CB -0.092 29.676 29.762 0.010 0.000 1.437 0 H HN 0.166 nan 8.280 nan 0.000 0.550 1 M N 1.895 121.536 119.600 0.067 0.000 2.194 1 M HA 0.322 4.798 4.480 -0.007 0.000 0.347 1 M C 0.100 176.419 176.300 0.030 0.000 1.439 1 M CA -0.574 54.763 55.300 0.061 0.000 1.131 1 M CB 0.267 32.894 32.600 0.044 0.000 1.733 1 M HN 0.145 nan 8.290 nan 0.000 0.467 2 A N 3.538 126.388 122.820 0.050 0.000 2.477 2 A HA 0.414 4.730 4.320 -0.007 0.000 0.246 2 A C 0.949 178.524 177.584 -0.015 0.000 1.078 2 A CA 0.219 52.273 52.037 0.029 0.000 0.770 2 A CB -0.297 18.753 19.000 0.084 0.000 1.011 2 A HN 0.959 nan 8.150 nan 0.000 0.494 3 T N -0.869 113.623 114.554 -0.104 0.000 3.044 3 T HA 0.429 4.775 4.350 -0.007 0.000 0.260 3 T C 1.116 175.632 174.700 -0.306 0.000 1.019 3 T CA 0.859 62.803 62.100 -0.260 0.000 0.921 3 T CB -0.178 68.410 68.868 -0.467 0.000 1.053 3 T HN 2.355 nan 8.240 nan 0.000 0.533 4 G N 1.999 110.715 108.800 -0.140 0.000 2.323 4 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.292 4 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.292 4 G C 0.171 174.932 174.900 -0.232 0.000 1.040 4 G CA 0.410 45.449 45.100 -0.101 0.000 0.942 4 G HN 0.622 nan 8.290 nan 0.000 0.506 5 Q N -0.465 119.113 119.800 -0.369 0.000 2.157 5 Q HA 0.121 4.457 4.340 -0.007 0.000 0.229 5 Q C 1.564 177.378 176.000 -0.309 0.000 0.827 5 Q CA 0.275 55.637 55.803 -0.734 0.000 1.055 5 Q CB 0.406 28.693 28.738 -0.751 0.000 1.157 5 Q HN 0.693 nan 8.270 nan 0.000 0.482 6 D N 0.109 120.454 120.400 -0.093 0.000 2.234 6 D HA -0.091 4.545 4.640 -0.007 0.000 0.205 6 D C 0.482 176.829 176.300 0.078 0.000 0.962 6 D CA 0.741 54.745 54.000 0.006 0.000 0.855 6 D CB 0.312 41.133 40.800 0.034 0.000 0.951 6 D HN 0.116 nan 8.370 nan 0.000 0.500 7 R N -0.374 120.213 120.500 0.144 0.000 2.892 7 R HA 0.671 5.007 4.340 -0.007 0.000 0.265 7 R C -1.106 175.332 176.300 0.230 0.000 1.025 7 R CA -0.995 55.202 56.100 0.161 0.000 0.982 7 R CB 2.700 33.078 30.300 0.130 0.000 1.185 7 R HN -0.197 nan 8.270 nan 0.000 0.484 8 V N 2.271 122.268 119.914 0.138 0.000 2.334 8 V HA 0.347 4.463 4.120 -0.007 0.000 0.281 8 V C -0.588 175.541 176.094 0.060 0.000 1.016 8 V CA -0.629 61.716 62.300 0.075 0.000 0.832 8 V CB 1.549 33.405 31.823 0.055 0.000 0.999 8 V HN 0.419 nan 8.190 nan 0.000 0.439 9 V N 3.946 123.888 119.914 0.047 0.000 2.604 9 V HA 0.913 5.029 4.120 -0.007 0.000 0.305 9 V C 0.215 176.346 176.094 0.062 0.000 1.043 9 V CA -0.462 61.885 62.300 0.078 0.000 0.888 9 V CB 1.919 33.808 31.823 0.110 0.000 0.995 9 V HN 0.941 nan 8.190 nan 0.000 0.429 10 A N 4.063 126.927 122.820 0.073 0.000 2.380 10 A HA 0.963 5.279 4.320 -0.007 0.000 0.315 10 A C -1.342 176.251 177.584 0.015 0.000 1.101 10 A CA -0.636 51.414 52.037 0.023 0.000 0.771 10 A CB 1.706 20.689 19.000 -0.028 0.000 1.287 10 A HN 0.945 nan 8.150 nan 0.000 0.436 11 L N 2.212 123.388 121.223 -0.078 0.000 2.372 11 L HA 0.669 5.005 4.340 -0.007 0.000 0.274 11 L C -1.437 175.300 176.870 -0.221 0.000 0.988 11 L CA -0.365 54.314 54.840 -0.268 0.000 0.833 11 L CB 1.775 43.598 42.059 -0.393 0.000 1.236 11 L HN 0.412 nan 8.230 nan 0.000 0.410 12 V N 4.487 124.263 119.914 -0.230 0.000 2.370 12 V HA 0.462 4.577 4.120 -0.007 0.000 0.279 12 V C -0.542 175.432 176.094 -0.201 0.000 1.029 12 V CA -0.465 61.727 62.300 -0.180 0.000 0.870 12 V CB 1.336 33.069 31.823 -0.150 0.000 0.984 12 V HN 0.737 nan 8.190 nan 0.000 0.451 13 D N 5.536 125.835 120.400 -0.169 0.000 2.629 13 D HA 0.335 4.971 4.640 -0.007 0.000 0.250 13 D C -0.467 175.753 176.300 -0.133 0.000 1.126 13 D CA -0.640 53.257 54.000 -0.171 0.000 0.852 13 D CB 1.750 42.461 40.800 -0.148 0.000 1.335 13 D HN 0.245 nan 8.370 nan 0.000 0.518 14 M N 2.110 121.600 119.600 -0.185 0.000 2.245 14 M HA 0.120 4.596 4.480 -0.007 0.000 0.344 14 M C -0.028 176.284 176.300 0.019 0.000 1.170 14 M CA 0.086 55.322 55.300 -0.107 0.000 1.135 14 M CB 0.036 32.462 32.600 -0.290 0.000 1.574 14 M HN 0.246 nan 8.290 nan 0.000 0.452 15 D N 1.931 122.385 120.400 0.091 0.000 2.350 15 D HA 0.156 4.792 4.640 -0.007 0.000 0.249 15 D C 0.570 177.007 176.300 0.228 0.000 1.119 15 D CA -0.026 54.077 54.000 0.171 0.000 0.886 15 D CB 0.477 41.349 40.800 0.120 0.000 1.195 15 D HN 0.933 nan 8.370 nan 0.000 0.437 16 C N 2.450 121.888 119.300 0.230 0.000 3.027 16 C HA -0.238 4.217 4.460 -0.007 0.000 0.230 16 C C 1.835 176.904 174.990 0.131 0.000 1.446 16 C CA -0.899 58.185 59.018 0.111 0.000 2.147 16 C CB -2.909 24.888 27.740 0.095 0.000 1.420 16 C HN 0.624 nan 8.230 nan 0.000 0.451 17 F N 1.851 121.775 119.950 -0.044 0.000 2.015 17 F HA -0.075 4.448 4.527 -0.007 0.000 0.297 17 F C 1.974 177.828 175.800 0.088 0.000 1.141 17 F CA 2.367 60.346 58.000 -0.035 0.000 1.192 17 F CB -0.817 38.175 39.000 -0.013 0.000 0.957 17 F HN 0.392 nan 8.300 nan 0.000 0.491 18 F N 0.180 119.908 119.950 -0.371 0.000 2.161 18 F HA -0.189 4.334 4.527 -0.007 0.000 0.300 18 F C 2.557 178.197 175.800 -0.267 0.000 1.089 18 F CA 1.189 58.888 58.000 -0.503 0.000 1.282 18 F CB -1.696 36.930 39.000 -0.624 0.000 1.010 18 F HN -0.129 nan 8.300 nan 0.000 0.485 19 V N -0.253 119.678 119.914 0.030 0.000 2.295 19 V HA -0.302 3.814 4.120 -0.007 0.000 0.246 19 V C 2.386 178.499 176.094 0.032 0.000 1.049 19 V CA 1.854 64.173 62.300 0.032 0.000 1.024 19 V CB -0.730 31.116 31.823 0.038 0.000 0.648 19 V HN 0.342 nan 8.190 nan 0.000 0.447 20 Q N -0.600 119.209 119.800 0.014 0.000 2.135 20 Q HA -0.179 4.157 4.340 -0.007 0.000 0.204 20 Q C 2.362 178.406 176.000 0.072 0.000 0.981 20 Q CA 1.828 57.673 55.803 0.070 0.000 0.856 20 Q CB -0.316 28.478 28.738 0.093 0.000 0.902 20 Q HN 0.571 nan 8.270 nan 0.000 0.425 21 V N 1.431 121.233 119.914 -0.186 0.000 2.332 21 V HA -0.237 3.878 4.120 -0.007 0.000 0.248 21 V C 2.109 178.234 176.094 0.051 0.000 1.055 21 V CA 1.763 64.011 62.300 -0.087 0.000 1.038 21 V CB -0.443 31.182 31.823 -0.330 0.000 0.651 21 V HN 0.317 nan 8.190 nan 0.000 0.450 22 E N -0.184 120.039 120.200 0.037 0.000 2.152 22 E HA -0.186 4.160 4.350 -0.007 0.000 0.192 22 E C 2.258 178.894 176.600 0.061 0.000 0.983 22 E CA 0.938 57.367 56.400 0.048 0.000 0.818 22 E CB -0.208 29.529 29.700 0.060 0.000 0.758 22 E HN 0.693 nan 8.360 nan 0.000 0.467 23 Q N 0.272 120.121 119.800 0.082 0.000 2.123 23 Q HA -0.062 4.273 4.340 -0.007 0.000 0.199 23 Q C 2.293 178.345 176.000 0.087 0.000 0.966 23 Q CA 0.811 56.665 55.803 0.086 0.000 0.845 23 Q CB -0.091 28.708 28.738 0.101 0.000 0.907 23 Q HN 0.108 nan 8.270 nan 0.000 0.439 24 R N 0.944 121.524 120.500 0.133 0.000 2.081 24 R HA -0.192 4.143 4.340 -0.007 0.000 0.235 24 R C 2.215 178.539 176.300 0.041 0.000 1.131 24 R CA 1.590 57.750 56.100 0.101 0.000 0.960 24 R CB -0.008 30.387 30.300 0.159 0.000 0.856 24 R HN 0.264 nan 8.270 nan 0.000 0.436 25 Q N -0.018 119.808 119.800 0.043 0.000 2.083 25 Q HA -0.119 4.217 4.340 -0.007 0.000 0.198 25 Q C -0.169 175.823 176.000 -0.013 0.000 0.969 25 Q CA 1.053 56.859 55.803 0.005 0.000 0.838 25 Q CB 0.205 28.941 28.738 -0.003 0.000 0.900 25 Q HN 0.092 nan 8.270 nan 0.000 0.436 26 N N 0.179 118.879 118.700 -0.000 0.000 2.696 26 N HA 0.204 4.939 4.740 -0.007 0.000 0.246 26 N C -2.395 173.104 175.510 -0.019 0.000 1.057 26 N CA -2.135 50.904 53.050 -0.019 0.000 0.867 26 N CB 1.565 40.065 38.487 0.021 0.000 1.141 26 N HN -0.061 nan 8.380 nan 0.000 0.517 27 P HA -0.128 nan 4.420 nan 0.000 0.220 27 P C 0.486 177.786 177.300 0.000 0.000 1.144 27 P CA 1.341 64.406 63.100 -0.058 0.000 0.800 27 P CB 0.083 31.713 31.700 -0.117 0.000 0.772 28 H N -1.657 117.426 119.070 0.021 0.000 2.518 28 H HA 0.020 4.572 4.556 -0.007 0.000 0.289 28 H C 1.580 176.922 175.328 0.023 0.000 1.051 28 H CA 0.344 56.403 56.048 0.020 0.000 1.280 28 H CB -0.303 29.468 29.762 0.015 0.000 1.380 28 H HN 0.148 nan 8.280 nan 0.000 0.566 29 L N 0.136 121.442 121.223 0.138 0.000 2.529 29 L HA 0.103 4.439 4.340 -0.007 0.000 0.223 29 L C 0.600 177.520 176.870 0.084 0.000 1.113 29 L CA 0.010 54.907 54.840 0.096 0.000 0.861 29 L CB 0.150 42.257 42.059 0.078 0.000 1.012 29 L HN 0.103 nan 8.230 nan 0.000 0.461 30 R N 1.683 122.232 120.500 0.082 0.000 2.623 30 R HA 0.016 4.352 4.340 -0.007 0.000 0.271 30 R C 0.162 176.508 176.300 0.076 0.000 1.043 30 R CA -0.087 56.059 56.100 0.077 0.000 1.083 30 R CB 0.016 30.355 30.300 0.065 0.000 0.974 30 R HN 0.189 nan 8.270 nan 0.000 0.436 31 N N 1.253 120.000 118.700 0.079 0.000 2.735 31 N HA -0.185 4.551 4.740 -0.007 0.000 0.248 31 N C -1.056 174.501 175.510 0.080 0.000 1.083 31 N CA 1.375 54.471 53.050 0.077 0.000 0.703 31 N CB -0.630 37.896 38.487 0.065 0.000 1.005 31 N HN 0.584 nan 8.380 nan 0.000 0.550 32 K N -0.382 120.067 120.400 0.082 0.000 2.509 32 K HA 0.443 4.759 4.320 -0.007 0.000 0.266 32 K C -2.762 173.885 176.600 0.078 0.000 0.987 32 K CA -1.642 54.691 56.287 0.076 0.000 0.868 32 K CB 2.629 35.163 32.500 0.058 0.000 1.421 32 K HN -0.205 nan 8.250 nan 0.000 0.444 33 P HA 0.077 nan 4.420 nan 0.000 0.275 33 P C -0.624 176.681 177.300 0.008 0.000 1.276 33 P CA -0.094 63.037 63.100 0.051 0.000 0.782 33 P CB 0.156 31.850 31.700 -0.009 0.000 0.851 34 C N 3.761 123.074 119.300 0.022 0.000 2.898 34 C HA 0.886 5.342 4.460 -0.007 0.000 0.304 34 C C -0.927 174.065 174.990 0.002 0.000 1.237 34 C CA -0.086 58.940 59.018 0.013 0.000 1.529 34 C CB 1.401 29.162 27.740 0.035 0.000 2.021 34 C HN 0.690 nan 8.230 nan 0.000 0.474 35 A N 3.165 125.984 122.820 -0.003 0.000 2.556 35 A HA 0.820 5.136 4.320 -0.007 0.000 0.294 35 A C -1.558 176.025 177.584 -0.001 0.000 1.091 35 A CA -0.392 51.637 52.037 -0.014 0.000 0.704 35 A CB 1.364 20.348 19.000 -0.027 0.000 1.300 35 A HN 1.054 nan 8.150 nan 0.000 0.406 36 V N 1.427 121.336 119.914 -0.009 0.000 2.427 36 V HA 0.608 4.724 4.120 -0.007 0.000 0.286 36 V C 0.020 176.111 176.094 -0.005 0.000 1.034 36 V CA -0.267 62.038 62.300 0.007 0.000 0.893 36 V CB 1.098 32.934 31.823 0.022 0.000 0.982 36 V HN 1.229 nan 8.190 nan 0.000 0.452 37 V N 3.208 123.129 119.914 0.012 0.000 2.914 37 V HA 0.794 4.910 4.120 -0.007 0.000 0.314 37 V C -0.879 175.212 176.094 -0.003 0.000 1.084 37 V CA -0.825 61.486 62.300 0.017 0.000 0.963 37 V CB 2.028 33.884 31.823 0.055 0.000 1.025 37 V HN 0.942 nan 8.190 nan 0.000 0.432 38 Q N 2.116 121.901 119.800 -0.026 0.000 2.340 38 Q HA 0.774 5.110 4.340 -0.007 0.000 0.268 38 Q C -1.489 174.457 176.000 -0.089 0.000 1.031 38 Q CA -0.769 54.916 55.803 -0.197 0.000 0.804 38 Q CB 1.820 30.328 28.738 -0.383 0.000 1.286 38 Q HN 0.924 nan 8.270 nan 0.000 0.448 39 Y N 0.213 120.582 120.300 0.115 0.000 2.503 39 Y HA -0.302 4.244 4.550 -0.007 0.000 0.021 39 Y C 0.343 176.324 175.900 0.135 0.000 1.699 39 Y CA -0.021 58.156 58.100 0.128 0.000 1.421 39 Y CB -0.600 37.947 38.460 0.146 0.000 2.066 39 Y HN 0.874 nan 8.280 nan 0.000 0.253 40 K N -0.859 119.721 120.400 0.301 0.000 2.620 40 K HA 0.068 4.384 4.320 -0.007 0.000 0.208 40 K C 1.814 178.505 176.600 0.153 0.000 1.582 40 K CA 0.745 57.147 56.287 0.192 0.000 1.083 40 K CB 0.683 33.262 32.500 0.132 0.000 1.420 40 K HN 0.588 nan 8.250 nan 0.000 0.582 41 S N 1.118 116.917 115.700 0.165 0.000 2.359 41 S HA -0.165 4.301 4.470 -0.007 0.000 0.223 41 S C 0.803 175.461 174.600 0.097 0.000 1.039 41 S CA 0.501 58.771 58.200 0.117 0.000 1.042 41 S CB -0.505 62.773 63.200 0.129 0.000 0.915 41 S HN 0.431 nan 8.310 nan 0.000 0.439 42 W N 3.385 124.651 121.300 -0.055 0.000 2.437 42 W HA 0.319 4.975 4.660 -0.007 0.000 0.312 42 W C -0.208 176.123 176.519 -0.313 0.000 1.242 42 W CA -0.371 56.851 57.345 -0.204 0.000 1.340 42 W CB -0.124 29.188 29.460 -0.247 0.000 1.327 42 W HN 0.465 nan 8.180 nan 0.000 0.476 43 K N 3.862 123.837 120.400 -0.709 0.000 3.016 43 K HA -0.255 4.061 4.320 -0.007 0.000 0.262 43 K C 0.923 177.438 176.600 -0.143 0.000 1.043 43 K CA 0.934 56.854 56.287 -0.611 0.000 0.761 43 K CB -1.670 30.139 32.500 -1.153 0.000 1.230 43 K HN 0.942 nan 8.250 nan 0.000 0.485 44 G N -0.960 107.816 108.800 -0.040 0.000 2.225 44 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.254 44 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.254 44 G C 0.511 175.521 174.900 0.183 0.000 0.988 44 G CA 0.472 45.614 45.100 0.069 0.000 0.625 44 G HN 1.503 nan 8.290 nan 0.000 0.527 45 G N -1.564 107.430 108.800 0.323 0.000 2.617 45 G HA2 0.527 4.483 3.960 -0.007 0.000 0.686 45 G HA3 0.527 4.483 3.960 -0.007 0.000 0.686 45 G C 0.317 175.516 174.900 0.497 0.000 1.214 45 G CA 0.572 45.922 45.100 0.416 0.000 0.796 45 G HN 2.066 nan 8.290 nan 0.000 0.654 46 G N -0.311 108.724 108.800 0.393 0.000 2.339 46 G HA2 0.605 4.561 3.960 -0.007 0.000 0.287 46 G HA3 0.605 4.561 3.960 -0.007 0.000 0.287 46 G C 0.396 175.294 174.900 -0.003 0.000 1.163 46 G CA -0.661 44.486 45.100 0.078 0.000 0.872 46 G HN 0.845 nan 8.290 nan 0.000 0.464 47 I N 2.597 123.127 120.570 -0.067 0.000 2.471 47 I HA 0.122 4.287 4.170 -0.007 0.000 0.286 47 I C 1.231 177.274 176.117 -0.123 0.000 1.079 47 I CA -0.006 61.251 61.300 -0.072 0.000 1.398 47 I CB 1.203 39.160 38.000 -0.072 0.000 1.403 47 I HN 0.642 nan 8.210 nan 0.000 0.530 48 I N 2.992 123.487 120.570 -0.125 0.000 4.227 48 I HA 0.584 4.749 4.170 -0.007 0.000 0.334 48 I C 0.481 176.450 176.117 -0.247 0.000 1.341 48 I CA -0.138 61.049 61.300 -0.188 0.000 1.123 48 I CB 0.537 38.425 38.000 -0.188 0.000 1.097 48 I HN 0.454 nan 8.210 nan 0.000 0.399 49 A N 0.978 123.689 122.820 -0.181 0.000 2.520 49 A HA 0.823 5.138 4.320 -0.007 0.000 0.298 49 A C -1.185 176.327 177.584 -0.120 0.000 1.051 49 A CA -0.479 51.449 52.037 -0.181 0.000 0.690 49 A CB 2.079 20.976 19.000 -0.172 0.000 1.281 49 A HN -0.007 nan 8.150 nan 0.000 0.402 50 V N 1.812 121.645 119.914 -0.136 0.000 2.623 50 V HA 0.551 4.667 4.120 -0.007 0.000 0.304 50 V C 0.556 176.564 176.094 -0.144 0.000 1.054 50 V CA -0.286 61.940 62.300 -0.123 0.000 0.882 50 V CB 1.700 33.438 31.823 -0.142 0.000 1.002 50 V HN 1.297 nan 8.190 nan 0.000 0.424 51 S N 3.566 119.230 115.700 -0.059 0.000 2.579 51 S HA 0.223 4.689 4.470 -0.007 0.000 0.275 51 S C 0.760 175.332 174.600 -0.046 0.000 1.345 51 S CA 0.112 58.315 58.200 0.005 0.000 1.031 51 S CB 0.319 63.562 63.200 0.071 0.000 0.892 51 S HN 0.543 nan 8.310 nan 0.000 0.529 52 Y N 1.310 121.629 120.300 0.033 0.000 2.333 52 Y HA -0.037 4.509 4.550 -0.006 0.000 0.290 52 Y C 2.416 178.346 175.900 0.050 0.000 1.144 52 Y CA 1.704 59.821 58.100 0.028 0.000 1.228 52 Y CB -0.507 37.963 38.460 0.016 0.000 0.985 52 Y HN 0.725 nan 8.280 nan 0.000 0.542 53 E N -0.231 120.082 120.200 0.188 0.000 2.106 53 E HA -0.159 4.187 4.350 -0.007 0.000 0.192 53 E C 2.330 179.078 176.600 0.248 0.000 0.984 53 E CA 1.181 57.692 56.400 0.185 0.000 0.806 53 E CB -0.372 29.434 29.700 0.176 0.000 0.750 53 E HN 0.417 nan 8.360 nan 0.000 0.458 54 A N 0.807 123.731 122.820 0.174 0.000 1.968 54 A HA -0.108 4.207 4.320 -0.007 0.000 0.217 54 A C 1.946 179.632 177.584 0.170 0.000 1.169 54 A CA 1.011 53.157 52.037 0.182 0.000 0.638 54 A CB -0.233 18.794 19.000 0.044 0.000 0.812 54 A HN 0.058 nan 8.150 nan 0.000 0.446 55 R N -0.293 120.233 120.500 0.044 0.000 2.152 55 R HA -0.054 4.282 4.340 -0.007 0.000 0.232 55 R C 2.276 178.591 176.300 0.026 0.000 1.117 55 R CA 0.987 57.077 56.100 -0.016 0.000 0.981 55 R CB -0.430 29.783 30.300 -0.146 0.000 0.870 55 R HN 0.491 nan 8.270 nan 0.000 0.451 56 A N 0.336 123.178 122.820 0.037 0.000 2.070 56 A HA -0.123 4.192 4.320 -0.007 0.000 0.220 56 A C 1.488 178.968 177.584 -0.174 0.000 1.159 56 A CA 1.112 53.097 52.037 -0.087 0.000 0.656 56 A CB -0.391 18.509 19.000 -0.166 0.000 0.800 56 A HN 0.245 nan 8.150 nan 0.000 0.453 57 F N -1.355 118.588 119.950 -0.012 0.000 2.776 57 F HA 0.345 4.868 4.527 -0.007 0.000 0.300 57 F C 1.864 177.653 175.800 -0.018 0.000 1.116 57 F CA 0.784 58.778 58.000 -0.011 0.000 1.375 57 F CB 0.387 39.382 39.000 -0.008 0.000 1.109 57 F HN 0.361 nan 8.300 nan 0.000 0.585 58 G N 0.131 109.004 108.800 0.121 0.000 2.176 58 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.232 58 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.232 58 G C 0.109 175.031 174.900 0.037 0.000 0.986 58 G CA -0.068 45.065 45.100 0.055 0.000 0.643 58 G HN 0.073 nan 8.290 nan 0.000 0.522 59 V N 2.088 122.034 119.914 0.052 0.000 2.655 59 V HA 0.548 4.664 4.120 -0.007 0.000 0.300 59 V C 1.055 177.125 176.094 -0.040 0.000 1.044 59 V CA 1.075 63.378 62.300 0.004 0.000 1.095 59 V CB 0.949 32.773 31.823 0.002 0.000 0.952 59 V HN 1.021 nan 8.190 nan 0.000 0.485 60 T N 2.742 117.259 114.554 -0.061 0.000 2.812 60 T HA 0.500 4.845 4.350 -0.007 0.000 0.294 60 T C -0.326 174.305 174.700 -0.114 0.000 1.159 60 T CA -1.012 61.033 62.100 -0.092 0.000 1.008 60 T CB 1.690 70.507 68.868 -0.085 0.000 1.289 60 T HN 0.543 nan 8.240 nan 0.000 0.514 61 R N 0.342 120.762 120.500 -0.134 0.000 2.694 61 R HA 0.267 4.602 4.340 -0.007 0.000 0.268 61 R C 0.078 176.275 176.300 -0.171 0.000 1.061 61 R CA 1.075 57.082 56.100 -0.156 0.000 1.133 61 R CB -0.151 30.053 30.300 -0.160 0.000 1.020 61 R HN 1.009 nan 8.270 nan 0.000 0.475 62 S N 0.953 116.528 115.700 -0.208 0.000 3.635 62 S HA -0.212 4.254 4.470 -0.007 0.000 0.328 62 S C -0.128 174.269 174.600 -0.339 0.000 1.135 62 S CA 1.177 59.213 58.200 -0.274 0.000 0.942 62 S CB -1.052 62.016 63.200 -0.219 0.000 0.930 62 S HN 0.678 nan 8.310 nan 0.000 0.512 63 M N 0.187 119.609 119.600 -0.298 0.000 2.456 63 M HA 0.514 4.989 4.480 -0.007 0.000 0.324 63 M C -0.955 175.206 176.300 -0.233 0.000 1.124 63 M CA -0.714 54.429 55.300 -0.261 0.000 0.959 63 M CB 1.134 33.666 32.600 -0.114 0.000 1.692 63 M HN 0.304 nan 8.290 nan 0.000 0.444 64 W N 2.963 124.279 121.300 0.026 0.000 2.216 64 W HA 0.367 5.023 4.660 -0.007 0.000 0.326 64 W C 1.161 177.686 176.519 0.009 0.000 1.319 64 W CA -0.268 57.097 57.345 0.035 0.000 1.213 64 W CB 0.599 30.079 29.460 0.033 0.000 1.171 64 W HN 0.874 nan 8.180 nan 0.000 0.557 65 A N 2.088 125.080 122.820 0.286 0.000 1.940 65 A HA -0.263 4.052 4.320 -0.007 0.000 0.219 65 A C 1.737 179.383 177.584 0.104 0.000 1.176 65 A CA 2.082 54.204 52.037 0.142 0.000 0.631 65 A CB -0.493 18.579 19.000 0.121 0.000 0.814 65 A HN 0.696 nan 8.150 nan 0.000 0.446 66 D N 0.280 120.748 120.400 0.112 0.000 2.123 66 D HA -0.128 4.508 4.640 -0.007 0.000 0.196 66 D C 1.356 177.686 176.300 0.050 0.000 0.992 66 D CA 1.477 55.502 54.000 0.041 0.000 0.833 66 D CB -0.356 40.430 40.800 -0.024 0.000 0.954 66 D HN 0.424 nan 8.370 nan 0.000 0.455 67 D N 0.158 120.623 120.400 0.108 0.000 2.123 67 D HA -0.037 4.599 4.640 -0.007 0.000 0.200 67 D C 2.030 178.362 176.300 0.053 0.000 0.976 67 D CA 1.096 55.149 54.000 0.088 0.000 0.831 67 D CB -0.287 40.598 40.800 0.142 0.000 0.974 67 D HN 0.131 nan 8.370 nan 0.000 0.469 68 A N 1.278 124.129 122.820 0.052 0.000 1.933 68 A HA -0.178 4.138 4.320 -0.007 0.000 0.218 68 A C 2.059 179.635 177.584 -0.013 0.000 1.175 68 A CA 1.224 53.271 52.037 0.016 0.000 0.628 68 A CB -0.273 18.732 19.000 0.009 0.000 0.814 68 A HN -0.020 nan 8.150 nan 0.000 0.444 69 K N 0.142 120.535 120.400 -0.010 0.000 2.209 69 K HA -0.100 4.216 4.320 -0.007 0.000 0.204 69 K C 1.802 178.379 176.600 -0.038 0.000 1.048 69 K CA 1.428 57.693 56.287 -0.037 0.000 0.940 69 K CB -0.217 32.269 32.500 -0.024 0.000 0.729 69 K HN 0.581 nan 8.250 nan 0.000 0.451 70 K N 0.369 120.761 120.400 -0.013 0.000 2.097 70 K HA -0.011 4.305 4.320 -0.007 0.000 0.205 70 K C 2.193 178.794 176.600 0.002 0.000 1.050 70 K CA 0.817 57.101 56.287 -0.005 0.000 0.938 70 K CB -0.034 32.471 32.500 0.008 0.000 0.718 70 K HN 0.041 nan 8.250 nan 0.000 0.442 71 L N -0.284 120.945 121.223 0.010 0.000 2.109 71 L HA -0.056 4.280 4.340 -0.007 0.000 0.207 71 L C 1.182 178.061 176.870 0.015 0.000 1.086 71 L CA 0.253 55.121 54.840 0.047 0.000 0.760 71 L CB 0.153 42.252 42.059 0.068 0.000 0.910 71 L HN 0.196 nan 8.230 nan 0.000 0.437 72 C N 0.637 119.862 119.300 -0.125 0.000 2.653 72 C HA 0.372 4.828 4.460 -0.007 0.000 0.291 72 C C -1.304 173.515 174.990 -0.285 0.000 1.064 72 C CA -1.626 57.148 59.018 -0.407 0.000 1.469 72 C CB 0.300 27.698 27.740 -0.570 0.000 1.861 72 C HN 0.051 nan 8.230 nan 0.000 0.434 73 P HA -0.084 nan 4.420 nan 0.000 0.216 73 P C 0.660 177.877 177.300 -0.138 0.000 1.150 73 P CA 1.656 64.678 63.100 -0.130 0.000 0.843 73 P CB 0.174 31.823 31.700 -0.085 0.000 0.787 74 D N -1.351 118.933 120.400 -0.194 0.000 2.342 74 D HA 0.070 4.705 4.640 -0.007 0.000 0.221 74 D C 0.492 176.701 176.300 -0.152 0.000 1.101 74 D CA -0.269 53.644 54.000 -0.145 0.000 0.837 74 D CB -0.449 40.279 40.800 -0.121 0.000 0.938 74 D HN 0.079 nan 8.370 nan 0.000 0.508 75 L N 1.489 122.601 121.223 -0.186 0.000 2.601 75 L HA 0.005 4.341 4.340 -0.007 0.000 0.277 75 L C -0.289 176.538 176.870 -0.072 0.000 1.219 75 L CA 0.353 55.109 54.840 -0.140 0.000 0.915 75 L CB 0.170 42.151 42.059 -0.132 0.000 1.160 75 L HN -0.083 nan 8.230 nan 0.000 0.494 76 L N 6.386 127.582 121.223 -0.044 0.000 2.357 76 L HA 0.447 4.783 4.340 -0.007 0.000 0.273 76 L C -0.415 176.453 176.870 -0.003 0.000 1.080 76 L CA -0.554 54.276 54.840 -0.016 0.000 0.803 76 L CB 1.019 43.080 42.059 0.003 0.000 1.174 76 L HN 0.561 nan 8.230 nan 0.000 0.443 77 L N 2.411 123.638 121.223 0.007 0.000 2.386 77 L HA 0.709 5.044 4.340 -0.007 0.000 0.271 77 L C -0.366 176.521 176.870 0.027 0.000 0.993 77 L CA -0.531 54.319 54.840 0.016 0.000 0.819 77 L CB 2.046 44.116 42.059 0.018 0.000 1.294 77 L HN 0.664 nan 8.230 nan 0.000 0.414 78 A N 3.037 125.876 122.820 0.032 0.000 2.318 78 A HA 0.672 4.987 4.320 -0.007 0.000 0.324 78 A C -0.782 176.829 177.584 0.044 0.000 1.170 78 A CA -0.518 51.544 52.037 0.041 0.000 0.810 78 A CB 1.078 20.108 19.000 0.050 0.000 1.198 78 A HN 0.727 nan 8.150 nan 0.000 0.484 79 Q N 1.246 121.071 119.800 0.043 0.000 2.241 79 Q HA 0.446 4.781 4.340 -0.007 0.000 0.254 79 Q C -0.493 175.534 176.000 0.045 0.000 0.917 79 Q CA -0.786 55.039 55.803 0.037 0.000 0.919 79 Q CB 2.131 30.890 28.738 0.034 0.000 1.237 79 Q HN 0.552 nan 8.270 nan 0.000 0.434 80 V N 2.905 122.840 119.914 0.034 0.000 2.673 80 V HA -0.026 4.090 4.120 -0.007 0.000 0.303 80 V C 0.727 176.825 176.094 0.008 0.000 1.046 80 V CA 0.231 62.569 62.300 0.063 0.000 1.126 80 V CB 0.438 32.268 31.823 0.012 0.000 0.934 80 V HN 0.688 nan 8.190 nan 0.000 0.487 81 R N 3.483 123.986 120.500 0.004 0.000 2.640 81 R HA 0.111 4.446 4.340 -0.007 0.000 0.270 81 R C -0.103 176.196 176.300 -0.003 0.000 1.024 81 R CA 0.212 56.302 56.100 -0.016 0.000 1.085 81 R CB 0.382 30.649 30.300 -0.056 0.000 0.963 81 R HN 0.784 nan 8.270 nan 0.000 0.426 82 E N 1.446 121.661 120.200 0.025 0.000 2.199 82 E HA 0.302 4.648 4.350 -0.007 0.000 0.265 82 E C -1.346 175.299 176.600 0.075 0.000 0.882 82 E CA -0.598 55.843 56.400 0.069 0.000 0.759 82 E CB 2.248 32.022 29.700 0.123 0.000 1.148 82 E HN 0.507 nan 8.360 nan 0.000 0.412 83 S N 1.774 117.525 115.700 0.085 0.000 2.540 83 S HA 0.360 4.826 4.470 -0.007 0.000 0.275 83 S C -0.287 174.358 174.600 0.076 0.000 1.123 83 S CA -0.972 57.267 58.200 0.064 0.000 0.907 83 S CB 1.633 64.849 63.200 0.026 0.000 1.081 83 S HN 0.638 nan 8.310 nan 0.000 0.476 84 R N 1.105 121.634 120.500 0.048 0.000 3.627 84 R HA -0.226 4.109 4.340 -0.007 0.000 0.281 84 R C 0.934 177.272 176.300 0.064 0.000 1.140 84 R CA 0.664 56.755 56.100 -0.016 0.000 0.761 84 R CB -2.249 27.984 30.300 -0.111 0.000 1.181 84 R HN 1.468 nan 8.270 nan 0.000 0.472 85 G N 0.003 108.936 108.800 0.223 0.000 2.143 85 G HA2 -0.379 3.576 3.960 -0.007 0.000 0.249 85 G HA3 -0.379 3.576 3.960 -0.007 0.000 0.249 85 G C -0.023 175.211 174.900 0.557 0.000 0.981 85 G CA 0.950 46.314 45.100 0.440 0.000 0.665 85 G HN 0.660 nan 8.290 nan 0.000 0.528 86 K N -1.417 119.217 120.400 0.390 0.000 2.533 86 K HA 0.838 5.154 4.320 -0.007 0.000 0.272 86 K C 0.071 176.812 176.600 0.236 0.000 0.985 86 K CA -0.527 55.986 56.287 0.377 0.000 0.876 86 K CB 1.234 33.925 32.500 0.317 0.000 1.452 86 K HN 1.155 nan 8.250 nan 0.000 0.439 87 A N 1.165 124.082 122.820 0.162 0.000 2.511 87 A HA 0.084 4.399 4.320 -0.007 0.000 0.242 87 A C -0.454 177.157 177.584 0.044 0.000 1.069 87 A CA -0.029 51.997 52.037 -0.019 0.000 0.763 87 A CB -0.441 18.461 19.000 -0.164 0.000 1.001 87 A HN 0.829 nan 8.150 nan 0.000 0.498 88 N N 2.428 121.144 118.700 0.027 0.000 2.399 88 N HA 0.378 5.114 4.740 -0.007 0.000 0.280 88 N C -0.305 175.218 175.510 0.022 0.000 1.008 88 N CA -0.846 52.219 53.050 0.026 0.000 0.894 88 N CB 0.622 39.113 38.487 0.005 0.000 1.273 88 N HN 0.425 nan 8.380 nan 0.000 0.486 89 L N 3.385 124.640 121.223 0.053 0.000 2.685 89 L HA 0.128 4.463 4.340 -0.007 0.000 0.233 89 L C 1.813 178.657 176.870 -0.045 0.000 1.173 89 L CA 0.331 55.237 54.840 0.111 0.000 0.961 89 L CB -1.126 41.052 42.059 0.197 0.000 1.217 89 L HN 0.677 nan 8.230 nan 0.000 0.478 90 T N -0.006 114.486 114.554 -0.103 0.000 2.665 90 T HA -0.271 4.075 4.350 -0.007 0.000 0.268 90 T C 1.965 176.524 174.700 -0.236 0.000 1.035 90 T CA 1.649 63.676 62.100 -0.122 0.000 1.151 90 T CB 0.102 68.911 68.868 -0.098 0.000 0.862 90 T HN 0.294 nan 8.240 nan 0.000 0.438 91 K N -0.086 120.041 120.400 -0.455 0.000 2.103 91 K HA -0.153 4.163 4.320 -0.007 0.000 0.207 91 K C 2.027 178.253 176.600 -0.622 0.000 1.048 91 K CA 1.564 57.502 56.287 -0.583 0.000 0.930 91 K CB -0.245 31.764 32.500 -0.818 0.000 0.716 91 K HN 0.531 nan 8.250 nan 0.000 0.444 92 Y N -0.028 120.068 120.300 -0.340 0.000 2.263 92 Y HA -0.048 4.497 4.550 -0.007 0.000 0.292 92 Y C 2.434 178.298 175.900 -0.060 0.000 1.130 92 Y CA 0.735 58.578 58.100 -0.428 0.000 1.179 92 Y CB -0.065 37.814 38.460 -0.968 0.000 0.998 92 Y HN -0.018 nan 8.280 nan 0.000 0.532 93 R N 0.590 121.129 120.500 0.064 0.000 2.081 93 R HA -0.152 4.184 4.340 -0.007 0.000 0.235 93 R C 1.949 178.305 176.300 0.093 0.000 1.131 93 R CA 1.721 57.887 56.100 0.109 0.000 0.960 93 R CB -0.303 30.038 30.300 0.069 0.000 0.856 93 R HN 0.502 nan 8.270 nan 0.000 0.436 94 E N 0.488 120.707 120.200 0.031 0.000 2.106 94 E HA -0.134 4.212 4.350 -0.007 0.000 0.192 94 E C 2.041 178.710 176.600 0.115 0.000 0.984 94 E CA 1.001 57.428 56.400 0.044 0.000 0.806 94 E CB -0.066 29.630 29.700 -0.007 0.000 0.750 94 E HN 0.342 nan 8.360 nan 0.000 0.458 95 A N 1.128 124.035 122.820 0.144 0.000 1.933 95 A HA -0.194 4.121 4.320 -0.007 0.000 0.218 95 A C 2.275 180.133 177.584 0.456 0.000 1.175 95 A CA 1.692 53.924 52.037 0.324 0.000 0.628 95 A CB -0.583 18.541 19.000 0.207 0.000 0.814 95 A HN 0.223 nan 8.150 nan 0.000 0.444 96 S N -0.484 115.469 115.700 0.422 0.000 2.370 96 S HA -0.142 4.323 4.470 -0.007 0.000 0.226 96 S C 1.908 176.603 174.600 0.158 0.000 1.033 96 S CA 1.722 60.084 58.200 0.271 0.000 1.011 96 S CB -0.536 62.802 63.200 0.230 0.000 0.852 96 S HN 0.306 nan 8.310 nan 0.000 0.457 97 V N 1.906 121.907 119.914 0.144 0.000 2.332 97 V HA -0.174 3.942 4.120 -0.007 0.000 0.248 97 V C 2.507 178.667 176.094 0.110 0.000 1.055 97 V CA 2.213 64.573 62.300 0.100 0.000 1.038 97 V CB -0.845 31.024 31.823 0.077 0.000 0.651 97 V HN 0.558 nan 8.190 nan 0.000 0.450 98 E N -0.262 120.029 120.200 0.152 0.000 2.070 98 E HA -0.216 4.130 4.350 -0.007 0.000 0.197 98 E C 2.246 178.935 176.600 0.149 0.000 1.004 98 E CA 1.769 58.259 56.400 0.149 0.000 0.805 98 E CB -0.241 29.579 29.700 0.201 0.000 0.744 98 E HN 0.471 nan 8.360 nan 0.000 0.451 99 V N 1.073 121.097 119.914 0.183 0.000 2.323 99 V HA -0.244 3.872 4.120 -0.007 0.000 0.244 99 V C 2.276 178.417 176.094 0.077 0.000 1.041 99 V CA 1.299 63.680 62.300 0.135 0.000 1.025 99 V CB -0.301 31.578 31.823 0.092 0.000 0.656 99 V HN 0.323 nan 8.190 nan 0.000 0.451 100 M N -0.390 119.246 119.600 0.059 0.000 2.159 100 M HA -0.170 4.306 4.480 -0.007 0.000 0.263 100 M C 2.125 178.464 176.300 0.065 0.000 1.063 100 M CA 1.638 56.965 55.300 0.045 0.000 1.110 100 M CB -1.195 31.427 32.600 0.036 0.000 1.374 100 M HN 0.465 nan 8.290 nan 0.000 0.411 101 E N 0.293 120.535 120.200 0.070 0.000 2.106 101 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 101 E C 2.099 178.751 176.600 0.086 0.000 0.984 101 E CA 1.010 57.449 56.400 0.066 0.000 0.806 101 E CB -0.166 29.567 29.700 0.055 0.000 0.750 101 E HN 0.485 nan 8.360 nan 0.000 0.458 102 I N 0.837 121.473 120.570 0.109 0.000 2.179 102 I HA -0.290 3.875 4.170 -0.007 0.000 0.242 102 I C 2.555 178.836 176.117 0.273 0.000 1.088 102 I CA 1.146 62.544 61.300 0.164 0.000 1.357 102 I CB -0.186 37.910 38.000 0.159 0.000 1.051 102 I HN 0.134 nan 8.210 nan 0.000 0.409 103 M N 0.198 119.917 119.600 0.199 0.000 2.159 103 M HA -0.165 4.311 4.480 -0.007 0.000 0.263 103 M C 2.506 178.965 176.300 0.264 0.000 1.063 103 M CA 1.941 57.370 55.300 0.215 0.000 1.110 103 M CB -0.538 32.103 32.600 0.068 0.000 1.374 103 M HN 0.363 nan 8.290 nan 0.000 0.411 104 S N 0.358 116.154 115.700 0.159 0.000 2.507 104 S HA -0.071 4.394 4.470 -0.007 0.000 0.235 104 S C 1.755 176.412 174.600 0.095 0.000 0.988 104 S CA 0.576 58.844 58.200 0.114 0.000 0.944 104 S CB -0.448 62.793 63.200 0.069 0.000 0.762 104 S HN 0.461 nan 8.310 nan 0.000 0.526 105 R N -0.231 120.322 120.500 0.087 0.000 2.092 105 R HA 0.039 4.375 4.340 -0.007 0.000 0.231 105 R C 1.564 177.760 176.300 -0.173 0.000 1.119 105 R CA 1.516 57.557 56.100 -0.098 0.000 0.970 105 R CB -0.467 29.675 30.300 -0.264 0.000 0.864 105 R HN 0.539 nan 8.270 nan 0.000 0.440 106 F N -0.006 119.953 119.950 0.016 0.000 2.270 106 F HA 0.195 4.717 4.527 -0.008 0.000 0.295 106 F C 1.151 176.963 175.800 0.020 0.000 1.087 106 F CA 0.494 58.504 58.000 0.017 0.000 1.365 106 F CB 0.157 39.166 39.000 0.016 0.000 1.056 106 F HN 0.001 nan 8.300 nan 0.000 0.506 107 A N -0.903 122.041 122.820 0.208 0.000 2.483 107 A HA 0.530 4.846 4.320 -0.007 0.000 0.294 107 A C -1.192 176.452 177.584 0.101 0.000 1.077 107 A CA -0.558 51.557 52.037 0.130 0.000 0.633 107 A CB 0.103 19.182 19.000 0.131 0.000 1.318 107 A HN 0.122 nan 8.150 nan 0.000 0.455 108 V N 0.238 120.200 119.914 0.081 0.000 2.599 108 V HA 0.560 4.675 4.120 -0.007 0.000 0.300 108 V C 0.198 176.340 176.094 0.080 0.000 1.034 108 V CA 0.517 62.859 62.300 0.070 0.000 1.115 108 V CB -0.257 31.602 31.823 0.061 0.000 0.934 108 V HN 1.465 nan 8.190 nan 0.000 0.485 109 I N 1.158 121.773 120.570 0.075 0.000 2.785 109 I HA 0.739 4.905 4.170 -0.007 0.000 0.302 109 I C -0.556 175.611 176.117 0.083 0.000 1.069 109 I CA -0.837 60.513 61.300 0.083 0.000 1.045 109 I CB 2.293 40.335 38.000 0.070 0.000 1.236 109 I HN 0.834 nan 8.210 nan 0.000 0.429 110 E N 5.691 125.960 120.200 0.115 0.000 2.114 110 E HA 0.275 4.620 4.350 -0.007 0.000 0.266 110 E C -0.756 175.921 176.600 0.127 0.000 0.896 110 E CA -0.891 55.580 56.400 0.119 0.000 0.750 110 E CB 1.246 31.029 29.700 0.139 0.000 1.121 110 E HN 0.668 nan 8.360 nan 0.000 0.413 111 R N 3.768 124.314 120.500 0.077 0.000 2.399 111 R HA 0.100 4.436 4.340 -0.007 0.000 0.324 111 R C 0.100 176.446 176.300 0.077 0.000 1.030 111 R CA 0.592 56.724 56.100 0.053 0.000 0.984 111 R CB 0.553 30.873 30.300 0.033 0.000 0.961 111 R HN 0.635 nan 8.270 nan 0.000 0.433 112 A N 3.131 125.997 122.820 0.077 0.000 2.147 112 A HA 0.089 4.405 4.320 -0.007 0.000 0.211 112 A C 0.353 177.966 177.584 0.048 0.000 1.160 112 A CA 0.864 52.971 52.037 0.118 0.000 0.781 112 A CB 0.196 19.323 19.000 0.210 0.000 0.842 112 A HN 0.805 nan 8.150 nan 0.000 0.475 113 S N -2.511 113.191 115.700 0.003 0.000 2.655 113 S HA 0.350 4.816 4.470 -0.007 0.000 0.266 113 S C 0.476 175.072 174.600 -0.007 0.000 1.149 113 S CA 0.111 58.308 58.200 -0.004 0.000 0.818 113 S CB -0.225 62.956 63.200 -0.033 0.000 1.130 113 S HN 0.405 nan 8.310 nan 0.000 0.476 114 I N 1.042 121.631 120.570 0.032 0.000 2.700 114 I HA -0.060 4.105 4.170 -0.007 0.000 0.261 114 I C 1.008 177.107 176.117 -0.030 0.000 1.219 114 I CA 2.198 63.555 61.300 0.096 0.000 1.463 114 I CB -0.119 38.037 38.000 0.261 0.000 1.092 114 I HN 0.800 nan 8.210 nan 0.000 0.452 115 D N 0.256 120.554 120.400 -0.171 0.000 2.563 115 D HA 0.047 4.682 4.640 -0.007 0.000 0.237 115 D C -0.051 176.033 176.300 -0.360 0.000 1.282 115 D CA -0.202 53.498 54.000 -0.499 0.000 0.816 115 D CB 0.229 40.718 40.800 -0.518 0.000 1.066 115 D HN 0.614 nan 8.370 nan 0.000 0.501 116 E N -0.551 119.510 120.200 -0.232 0.000 2.412 116 E HA 0.670 5.016 4.350 -0.007 0.000 0.279 116 E C -1.846 174.639 176.600 -0.192 0.000 0.984 116 E CA -1.271 54.992 56.400 -0.228 0.000 0.788 116 E CB 1.992 31.547 29.700 -0.242 0.000 1.277 116 E HN 0.050 nan 8.360 nan 0.000 0.455 117 A N 1.350 124.032 122.820 -0.231 0.000 2.574 117 A HA 0.579 4.895 4.320 -0.007 0.000 0.297 117 A C -1.997 175.443 177.584 -0.241 0.000 1.062 117 A CA -0.760 51.183 52.037 -0.156 0.000 0.686 117 A CB 0.956 19.923 19.000 -0.055 0.000 1.285 117 A HN 0.520 nan 8.150 nan 0.000 0.403 118 Y N 0.360 120.657 120.300 -0.005 0.000 2.299 118 Y HA 0.501 5.046 4.550 -0.007 0.000 0.326 118 Y C 0.332 176.238 175.900 0.009 0.000 1.164 118 Y CA -0.133 57.968 58.100 0.003 0.000 1.234 118 Y CB 1.706 40.176 38.460 0.016 0.000 1.219 118 Y HN 0.404 nan 8.280 nan 0.000 0.497 119 V N 2.675 122.682 119.914 0.155 0.000 2.487 119 V HA 0.186 4.301 4.120 -0.007 0.000 0.298 119 V C -0.714 175.444 176.094 0.107 0.000 1.028 119 V CA -1.088 61.273 62.300 0.101 0.000 0.860 119 V CB 1.753 33.602 31.823 0.044 0.000 0.991 119 V HN 0.668 nan 8.190 nan 0.000 0.427 120 D N 4.293 124.751 120.400 0.097 0.000 2.428 120 D HA 0.323 4.959 4.640 -0.007 0.000 0.221 120 D C 0.427 176.774 176.300 0.078 0.000 1.123 120 D CA -0.091 53.961 54.000 0.086 0.000 0.869 120 D CB 1.385 42.233 40.800 0.079 0.000 1.032 120 D HN 0.516 nan 8.370 nan 0.000 0.506 121 L N 2.950 124.216 121.223 0.072 0.000 2.653 121 L HA 0.045 4.381 4.340 -0.007 0.000 0.231 121 L C 2.039 178.950 176.870 0.068 0.000 1.153 121 L CA -0.065 54.817 54.840 0.069 0.000 0.933 121 L CB 0.104 42.195 42.059 0.054 0.000 1.175 121 L HN 0.275 nan 8.230 nan 0.000 0.473 122 T N -0.572 114.025 114.554 0.071 0.000 2.635 122 T HA -0.207 4.139 4.350 -0.007 0.000 0.267 122 T C 2.125 176.862 174.700 0.062 0.000 1.040 122 T CA 2.106 64.249 62.100 0.071 0.000 1.156 122 T CB -0.049 68.862 68.868 0.072 0.000 0.863 122 T HN 0.299 nan 8.240 nan 0.000 0.430 123 S N 1.143 116.877 115.700 0.058 0.000 2.368 123 S HA 0.047 4.512 4.470 -0.007 0.000 0.224 123 S C 2.610 177.241 174.600 0.053 0.000 1.029 123 S CA 0.846 59.077 58.200 0.051 0.000 0.988 123 S CB -0.583 62.644 63.200 0.046 0.000 0.838 123 S HN 0.588 nan 8.310 nan 0.000 0.462 124 A N 1.669 124.526 122.820 0.063 0.000 1.908 124 A HA -0.100 4.215 4.320 -0.007 0.000 0.218 124 A C 2.436 180.058 177.584 0.064 0.000 1.181 124 A CA 1.898 53.977 52.037 0.070 0.000 0.627 124 A CB -1.117 17.939 19.000 0.094 0.000 0.818 124 A HN 0.516 nan 8.150 nan 0.000 0.445 125 V N -2.558 117.394 119.914 0.063 0.000 2.427 125 V HA -0.246 3.870 4.120 -0.007 0.000 0.248 125 V C 2.388 178.513 176.094 0.052 0.000 1.051 125 V CA 2.328 64.663 62.300 0.059 0.000 1.048 125 V CB -1.200 30.660 31.823 0.062 0.000 0.666 125 V HN 0.446 nan 8.190 nan 0.000 0.456 126 Q N 0.841 120.670 119.800 0.049 0.000 2.084 126 Q HA -0.183 4.152 4.340 -0.007 0.000 0.202 126 Q C 2.312 178.333 176.000 0.036 0.000 0.978 126 Q CA 2.332 58.160 55.803 0.041 0.000 0.844 126 Q CB -0.464 28.297 28.738 0.038 0.000 0.898 126 Q HN 0.840 nan 8.270 nan 0.000 0.426 127 E N -0.839 119.384 120.200 0.037 0.000 2.072 127 E HA -0.219 4.127 4.350 -0.007 0.000 0.191 127 E C 1.908 178.529 176.600 0.034 0.000 0.985 127 E CA 0.869 57.288 56.400 0.033 0.000 0.801 127 E CB -0.001 29.719 29.700 0.033 0.000 0.750 127 E HN 0.065 nan 8.360 nan 0.000 0.452 128 R N 0.585 121.110 120.500 0.041 0.000 2.092 128 R HA -0.043 4.292 4.340 -0.007 0.000 0.231 128 R C 2.217 178.539 176.300 0.036 0.000 1.119 128 R CA 1.005 57.131 56.100 0.042 0.000 0.970 128 R CB -0.496 29.835 30.300 0.052 0.000 0.864 128 R HN 0.235 nan 8.270 nan 0.000 0.440 129 L N 0.103 121.348 121.223 0.036 0.000 2.046 129 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 129 L C 2.436 179.320 176.870 0.024 0.000 1.077 129 L CA 1.664 56.523 54.840 0.031 0.000 0.747 129 L CB -0.356 41.723 42.059 0.032 0.000 0.896 129 L HN 0.361 nan 8.230 nan 0.000 0.432 130 Q N -0.162 119.652 119.800 0.023 0.000 2.061 130 Q HA -0.191 4.145 4.340 -0.007 0.000 0.204 130 Q C 1.084 177.094 176.000 0.017 0.000 0.984 130 Q CA 1.108 56.922 55.803 0.018 0.000 0.846 130 Q CB -0.137 28.612 28.738 0.018 0.000 0.902 130 Q HN 0.288 nan 8.270 nan 0.000 0.421 131 K N 1.331 121.743 120.400 0.020 0.000 2.319 131 K HA 0.027 4.342 4.320 -0.007 0.000 0.265 131 K C 0.018 176.629 176.600 0.019 0.000 1.000 131 K CA -0.031 56.267 56.287 0.018 0.000 0.943 131 K CB 0.459 32.972 32.500 0.021 0.000 0.950 131 K HN 0.212 nan 8.250 nan 0.000 0.485 132 L N -0.522 120.711 121.223 0.016 0.000 3.762 132 L HA -0.225 4.110 4.340 -0.007 0.000 0.460 132 L C -0.748 176.131 176.870 0.014 0.000 1.255 132 L CA 1.115 55.965 54.840 0.016 0.000 0.783 132 L CB -2.093 39.978 42.059 0.020 0.000 1.600 132 L HN 0.707 nan 8.230 nan 0.000 0.862 133 Q N 1.068 120.875 119.800 0.011 0.000 2.314 133 Q HA 0.447 4.783 4.340 -0.007 0.000 0.258 133 Q C 1.503 177.506 176.000 0.005 0.000 0.954 133 Q CA 0.554 56.362 55.803 0.009 0.000 0.890 133 Q CB 1.098 29.840 28.738 0.007 0.000 1.210 133 Q HN 0.847 nan 8.270 nan 0.000 0.410 134 G N 2.173 110.974 108.800 0.003 0.000 2.200 134 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.268 134 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.268 134 G C 0.069 174.967 174.900 -0.003 0.000 0.986 134 G CA 1.061 46.160 45.100 -0.003 0.000 0.677 134 G HN 0.671 nan 8.290 nan 0.000 0.532 135 Q N 0.835 120.636 119.800 0.001 0.000 2.257 135 Q HA 0.630 4.966 4.340 -0.007 0.000 0.255 135 Q C -2.186 173.815 176.000 0.003 0.000 0.920 135 Q CA -2.144 53.660 55.803 0.001 0.000 0.927 135 Q CB 1.762 30.503 28.738 0.005 0.000 1.229 135 Q HN 0.224 nan 8.270 nan 0.000 0.433 136 P HA -0.007 nan 4.420 nan 0.000 0.264 136 P C -0.703 176.605 177.300 0.014 0.000 1.183 136 P CA 0.395 63.495 63.100 0.000 0.000 0.763 136 P CB 0.526 32.221 31.700 -0.007 0.000 0.807 137 I N 1.940 122.524 120.570 0.023 0.000 2.322 137 I HA 0.057 4.223 4.170 -0.007 0.000 0.292 137 I C 1.309 177.459 176.117 0.055 0.000 1.060 137 I CA -0.235 61.091 61.300 0.044 0.000 1.309 137 I CB 0.552 38.589 38.000 0.061 0.000 1.415 137 I HN 0.367 nan 8.210 nan 0.000 0.492 138 S N 4.633 120.363 115.700 0.051 0.000 2.576 138 S HA 0.282 4.747 4.470 -0.007 0.000 0.276 138 S C 1.352 176.006 174.600 0.089 0.000 1.339 138 S CA -0.029 58.207 58.200 0.059 0.000 1.039 138 S CB 1.339 64.565 63.200 0.043 0.000 0.902 138 S HN 0.718 nan 8.310 nan 0.000 0.516 139 A N 3.418 126.317 122.820 0.131 0.000 2.019 139 A HA -0.050 4.266 4.320 -0.007 0.000 0.219 139 A C 1.661 179.304 177.584 0.098 0.000 1.164 139 A CA 1.617 53.754 52.037 0.166 0.000 0.644 139 A CB -0.672 18.541 19.000 0.355 0.000 0.805 139 A HN 0.884 nan 8.150 nan 0.000 0.449 140 D N 0.123 120.573 120.400 0.083 0.000 2.263 140 D HA -0.103 4.533 4.640 -0.007 0.000 0.208 140 D C 1.630 177.951 176.300 0.036 0.000 0.971 140 D CA 0.803 54.835 54.000 0.052 0.000 0.867 140 D CB -0.231 40.596 40.800 0.044 0.000 0.929 140 D HN 0.496 nan 8.370 nan 0.000 0.492 141 L N -0.377 120.872 121.223 0.042 0.000 2.478 141 L HA 0.037 4.373 4.340 -0.007 0.000 0.223 141 L C 0.730 177.615 176.870 0.024 0.000 1.140 141 L CA 0.404 55.264 54.840 0.035 0.000 0.842 141 L CB 0.085 42.169 42.059 0.043 0.000 0.953 141 L HN -0.075 nan 8.230 nan 0.000 0.452 142 L N 0.620 121.854 121.223 0.019 0.000 2.732 142 L HA 0.232 4.568 4.340 -0.007 0.000 0.246 142 L C -1.511 175.336 176.870 -0.038 0.000 1.407 142 L CA -0.917 53.918 54.840 -0.008 0.000 0.861 142 L CB 0.669 42.727 42.059 -0.001 0.000 1.161 142 L HN -0.160 nan 8.230 nan 0.000 0.510 143 P HA -0.117 nan 4.420 nan 0.000 0.220 143 P C 0.923 178.179 177.300 -0.072 0.000 1.148 143 P CA 1.055 64.127 63.100 -0.046 0.000 0.803 143 P CB 0.356 32.042 31.700 -0.023 0.000 0.782 144 S N -3.148 112.516 115.700 -0.061 0.000 2.754 144 S HA 0.222 4.687 4.470 -0.007 0.000 0.247 144 S C 0.343 174.921 174.600 -0.036 0.000 1.031 144 S CA -0.451 57.721 58.200 -0.047 0.000 1.014 144 S CB -0.661 62.527 63.200 -0.020 0.000 0.918 144 S HN -0.133 nan 8.310 nan 0.000 0.519 145 T N 2.390 116.888 114.554 -0.093 0.000 2.829 145 T HA 0.504 4.850 4.350 -0.007 0.000 0.282 145 T C -1.292 173.308 174.700 -0.166 0.000 0.990 145 T CA -0.103 61.950 62.100 -0.079 0.000 1.028 145 T CB 0.540 69.352 68.868 -0.093 0.000 0.951 145 T HN 0.324 nan 8.240 nan 0.000 0.460 146 Y N 2.424 122.632 120.300 -0.154 0.000 2.341 146 Y HA 0.454 5.001 4.550 -0.005 0.000 0.337 146 Y C 0.203 175.965 175.900 -0.230 0.000 1.014 146 Y CA -1.261 56.739 58.100 -0.167 0.000 1.111 146 Y CB 1.046 39.423 38.460 -0.138 0.000 1.194 146 Y HN 0.385 nan 8.280 nan 0.000 0.462 147 I N 3.421 123.911 120.570 -0.133 0.000 2.297 147 I HA 0.127 4.293 4.170 -0.007 0.000 0.291 147 I C 0.158 176.177 176.117 -0.164 0.000 1.033 147 I CA -0.908 60.214 61.300 -0.297 0.000 1.253 147 I CB 0.573 38.313 38.000 -0.433 0.000 1.396 147 I HN 0.621 nan 8.210 nan 0.000 0.476 148 E N 4.723 124.822 120.200 -0.167 0.000 2.465 148 E HA 0.282 4.628 4.350 -0.007 0.000 0.260 148 E C 1.225 177.775 176.600 -0.083 0.000 0.980 148 E CA 1.249 57.588 56.400 -0.103 0.000 0.927 148 E CB 0.378 30.011 29.700 -0.111 0.000 0.934 148 E HN 0.845 nan 8.360 nan 0.000 0.459 149 G N 3.273 112.047 108.800 -0.043 0.000 2.195 149 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.246 149 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.246 149 G C -0.028 174.873 174.900 0.003 0.000 0.984 149 G CA 0.248 45.335 45.100 -0.023 0.000 0.633 149 G HN 0.439 nan 8.290 nan 0.000 0.525 150 L N 1.670 122.896 121.223 0.005 0.000 2.333 150 L HA 0.597 4.933 4.340 -0.007 0.000 0.269 150 L C -1.823 175.057 176.870 0.016 0.000 1.010 150 L CA -2.402 52.454 54.840 0.027 0.000 0.818 150 L CB 2.174 44.268 42.059 0.057 0.000 1.306 150 L HN -0.045 nan 8.230 nan 0.000 0.430 151 P HA 0.211 nan 4.420 nan 0.000 0.276 151 P C -1.842 175.475 177.300 0.028 0.000 1.244 151 P CA -0.399 62.719 63.100 0.030 0.000 0.801 151 P CB 1.285 32.999 31.700 0.023 0.000 1.006 152 Q N -0.274 119.547 119.800 0.036 0.000 2.456 152 Q HA 0.684 5.019 4.340 -0.007 0.000 0.284 152 Q C -0.137 175.879 176.000 0.027 0.000 1.061 152 Q CA -0.725 55.094 55.803 0.027 0.000 0.799 152 Q CB 1.315 30.070 28.738 0.028 0.000 1.445 152 Q HN 0.788 nan 8.270 nan 0.000 0.411 153 G N 0.962 109.774 108.800 0.019 0.000 2.725 153 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.220 153 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.220 153 G C -2.043 172.867 174.900 0.017 0.000 1.357 153 G CA -0.392 44.718 45.100 0.017 0.000 0.866 153 G HN 0.942 nan 8.290 nan 0.000 0.548 162 Q N 0.545 120.344 119.800 -0.002 0.000 2.342 162 Q HA 0.604 4.940 4.340 -0.007 0.000 0.267 162 Q C 0.529 176.530 176.000 0.001 0.000 1.038 162 Q CA -0.709 55.093 55.803 -0.002 0.000 0.832 162 Q CB 2.968 31.702 28.738 -0.006 0.000 1.323 162 Q HN 0.143 nan 8.270 nan 0.000 0.448 163 K N 1.087 121.495 120.400 0.013 0.000 2.057 163 K HA -0.243 4.072 4.320 -0.007 0.000 0.207 163 K C 1.575 178.187 176.600 0.021 0.000 1.049 163 K CA 1.956 58.269 56.287 0.043 0.000 0.931 163 K CB 0.227 32.770 32.500 0.071 0.000 0.714 163 K HN 0.754 nan 8.250 nan 0.000 0.440 164 E N 0.001 120.194 120.200 -0.013 0.000 2.110 164 E HA -0.111 4.234 4.350 -0.007 0.000 0.193 164 E C 1.738 178.266 176.600 -0.120 0.000 0.988 164 E CA 1.724 58.079 56.400 -0.075 0.000 0.804 164 E CB -0.545 29.122 29.700 -0.057 0.000 0.745 164 E HN 0.393 nan 8.360 nan 0.000 0.458 165 G N 0.228 108.984 108.800 -0.075 0.000 2.418 165 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.217 165 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.217 165 G C 1.594 176.432 174.900 -0.104 0.000 1.158 165 G CA 1.080 46.133 45.100 -0.079 0.000 0.771 165 G HN 0.311 nan 8.290 nan 0.000 0.545 166 M N 0.278 119.835 119.600 -0.073 0.000 2.117 166 M HA 0.061 4.537 4.480 -0.007 0.000 0.262 166 M C 2.401 178.616 176.300 -0.141 0.000 1.065 166 M CA 1.456 56.719 55.300 -0.061 0.000 1.114 166 M CB -0.301 32.302 32.600 0.004 0.000 1.361 166 M HN 0.253 nan 8.290 nan 0.000 0.408 167 R N -0.176 120.175 120.500 -0.248 0.000 2.073 167 R HA -0.186 4.150 4.340 -0.007 0.000 0.234 167 R C 2.051 178.064 176.300 -0.479 0.000 1.134 167 R CA 1.880 57.659 56.100 -0.536 0.000 0.952 167 R CB -0.169 29.568 30.300 -0.938 0.000 0.850 167 R HN 0.360 nan 8.270 nan 0.000 0.433 168 K N -0.073 120.047 120.400 -0.467 0.000 2.026 168 K HA -0.148 4.168 4.320 -0.007 0.000 0.208 168 K C 2.352 178.476 176.600 -0.793 0.000 1.048 168 K CA 1.428 57.275 56.287 -0.732 0.000 0.929 168 K CB -0.065 32.029 32.500 -0.676 0.000 0.713 168 K HN 0.203 nan 8.250 nan 0.000 0.439 169 Q N -0.055 119.520 119.800 -0.376 0.000 2.045 169 Q HA -0.169 4.167 4.340 -0.007 0.000 0.206 169 Q C 2.363 178.316 176.000 -0.078 0.000 0.991 169 Q CA 2.107 57.832 55.803 -0.130 0.000 0.851 169 Q CB -0.836 27.879 28.738 -0.040 0.000 0.911 169 Q HN 0.506 nan 8.270 nan 0.000 0.418 170 G N 1.194 109.928 108.800 -0.109 0.000 2.446 170 G HA2 -0.256 3.699 3.960 -0.007 0.000 0.217 170 G HA3 -0.256 3.699 3.960 -0.007 0.000 0.217 170 G C 1.499 176.394 174.900 -0.009 0.000 1.168 170 G CA 0.980 46.056 45.100 -0.041 0.000 0.771 170 G HN 0.321 nan 8.290 nan 0.000 0.551 171 L N -0.217 120.923 121.223 -0.138 0.000 2.042 171 L HA 0.064 4.399 4.340 -0.007 0.000 0.210 171 L C 2.502 179.472 176.870 0.166 0.000 1.076 171 L CA 1.491 56.299 54.840 -0.053 0.000 0.749 171 L CB -0.693 41.230 42.059 -0.228 0.000 0.893 171 L HN 0.159 nan 8.230 nan 0.000 0.432 172 F N 0.074 120.056 119.950 0.053 0.000 2.134 172 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 172 F C 2.639 178.480 175.800 0.068 0.000 1.097 172 F CA 1.284 59.313 58.000 0.049 0.000 1.264 172 F CB -1.291 37.720 39.000 0.019 0.000 1.001 172 F HN 0.265 nan 8.300 nan 0.000 0.479 173 Q N -0.980 118.982 119.800 0.269 0.000 2.084 173 Q HA -0.260 4.076 4.340 -0.007 0.000 0.202 173 Q C 2.322 178.441 176.000 0.198 0.000 0.978 173 Q CA 1.651 57.567 55.803 0.187 0.000 0.844 173 Q CB -0.682 28.147 28.738 0.151 0.000 0.898 173 Q HN 0.609 nan 8.270 nan 0.000 0.426 174 W N 1.473 122.802 121.300 0.049 0.000 2.354 174 W HA -0.197 4.458 4.660 -0.008 0.000 0.315 174 W C 1.561 178.104 176.519 0.041 0.000 1.206 174 W CA 1.201 58.566 57.345 0.033 0.000 1.290 174 W CB -0.238 29.232 29.460 0.017 0.000 1.152 174 W HN 0.140 nan 8.180 nan 0.000 0.489 175 L N 0.599 121.921 121.223 0.165 0.000 2.093 175 L HA -0.234 4.102 4.340 -0.007 0.000 0.208 175 L C 2.248 179.095 176.870 -0.038 0.000 1.085 175 L CA 1.519 56.380 54.840 0.037 0.000 0.755 175 L CB -1.073 41.088 42.059 0.170 0.000 0.904 175 L HN -0.140 nan 8.230 nan 0.000 0.435 176 D N -0.285 120.121 120.400 0.010 0.000 2.149 176 D HA -0.175 4.461 4.640 -0.007 0.000 0.198 176 D C 2.407 178.663 176.300 -0.074 0.000 0.990 176 D CA 1.777 55.762 54.000 -0.025 0.000 0.839 176 D CB -0.052 40.751 40.800 0.004 0.000 0.948 176 D HN 0.343 nan 8.370 nan 0.000 0.460 177 S N -0.277 115.354 115.700 -0.115 0.000 2.414 177 S HA -0.010 4.456 4.470 -0.007 0.000 0.227 177 S C 2.161 176.621 174.600 -0.233 0.000 1.022 177 S CA 0.130 58.234 58.200 -0.161 0.000 0.958 177 S CB -0.337 62.760 63.200 -0.171 0.000 0.797 177 S HN 0.189 nan 8.310 nan 0.000 0.493 178 L N 1.905 122.933 121.223 -0.325 0.000 1.976 178 L HA -0.183 4.153 4.340 -0.007 0.000 0.209 178 L C 3.198 179.968 176.870 -0.167 0.000 1.071 178 L CA 2.230 56.884 54.840 -0.310 0.000 0.746 178 L CB -0.803 41.063 42.059 -0.321 0.000 0.890 178 L HN 0.636 nan 8.230 nan 0.000 0.432 179 Q N 0.149 119.874 119.800 -0.124 0.000 2.224 179 Q HA -0.173 4.163 4.340 -0.007 0.000 0.203 179 Q C 1.788 177.746 176.000 -0.069 0.000 0.970 179 Q CA 1.495 57.251 55.803 -0.077 0.000 0.865 179 Q CB -0.309 28.395 28.738 -0.056 0.000 0.922 179 Q HN 0.573 nan 8.270 nan 0.000 0.445 180 I N 1.024 121.548 120.570 -0.077 0.000 3.564 180 I HA -0.019 4.147 4.170 -0.007 0.000 0.294 180 I C -0.350 175.728 176.117 -0.064 0.000 1.289 180 I CA 0.062 61.325 61.300 -0.062 0.000 1.325 180 I CB -0.158 37.808 38.000 -0.058 0.000 1.039 180 I HN 0.071 nan 8.210 nan 0.000 0.474 181 D N 1.430 121.782 120.400 -0.079 0.000 2.835 181 D HA -0.159 4.477 4.640 -0.007 0.000 0.230 181 D C 0.332 176.584 176.300 -0.080 0.000 1.130 181 D CA 0.486 54.441 54.000 -0.076 0.000 0.738 181 D CB -1.334 39.434 40.800 -0.053 0.000 1.090 181 D HN 0.310 nan 8.370 nan 0.000 0.433 182 N N -0.359 118.278 118.700 -0.104 0.000 2.230 182 N HA 0.233 4.969 4.740 -0.007 0.000 0.202 182 N C 0.956 176.393 175.510 -0.121 0.000 1.119 182 N CA 0.164 53.157 53.050 -0.096 0.000 0.851 182 N CB 0.632 39.069 38.487 -0.084 0.000 0.990 182 N HN 0.395 nan 8.380 nan 0.000 0.497 183 L N -1.124 120.004 121.223 -0.158 0.000 2.818 183 L HA 0.513 4.849 4.340 -0.007 0.000 0.230 183 L C 0.545 177.357 176.870 -0.097 0.000 2.013 183 L CA -0.574 54.166 54.840 -0.167 0.000 2.420 183 L CB 0.327 42.183 42.059 -0.338 0.000 2.612 183 L HN -0.064 nan 8.230 nan 0.000 0.595 184 T N -3.911 110.599 114.554 -0.074 0.000 2.907 184 T HA 0.215 4.561 4.350 -0.007 0.000 0.290 184 T C 0.670 175.361 174.700 -0.016 0.000 1.066 184 T CA -0.013 62.068 62.100 -0.032 0.000 1.012 184 T CB 1.540 70.405 68.868 -0.005 0.000 1.184 184 T HN 0.545 nan 8.240 nan 0.000 0.522 185 S N 0.107 115.803 115.700 -0.007 0.000 2.383 185 S HA -0.029 4.436 4.470 -0.007 0.000 0.229 185 S C -0.880 173.753 174.600 0.055 0.000 1.030 185 S CA 1.106 59.313 58.200 0.012 0.000 1.002 185 S CB -1.753 61.451 63.200 0.007 0.000 0.829 185 S HN 0.578 nan 8.310 nan 0.000 0.467 186 P HA -0.021 nan 4.420 nan 0.000 0.215 186 P C 0.831 178.288 177.300 0.262 0.000 1.153 186 P CA 1.518 64.713 63.100 0.159 0.000 0.853 186 P CB -0.196 31.534 31.700 0.049 0.000 0.788 187 D N -0.934 119.588 120.400 0.203 0.000 2.117 187 D HA -0.130 4.506 4.640 -0.007 0.000 0.197 187 D C 1.853 178.287 176.300 0.224 0.000 0.987 187 D CA 0.872 55.033 54.000 0.269 0.000 0.829 187 D CB -0.946 39.881 40.800 0.046 0.000 0.961 187 D HN 0.026 nan 8.370 nan 0.000 0.460 188 L N 1.054 122.328 121.223 0.084 0.000 2.046 188 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 188 L C 2.016 178.955 176.870 0.115 0.000 1.077 188 L CA 1.757 56.638 54.840 0.068 0.000 0.747 188 L CB -0.701 41.368 42.059 0.017 0.000 0.896 188 L HN -0.001 nan 8.230 nan 0.000 0.432 189 Q N -0.682 119.190 119.800 0.120 0.000 2.084 189 Q HA -0.196 4.140 4.340 -0.007 0.000 0.202 189 Q C 2.322 178.389 176.000 0.111 0.000 0.978 189 Q CA 1.953 57.825 55.803 0.114 0.000 0.844 189 Q CB -0.318 28.498 28.738 0.130 0.000 0.898 189 Q HN 0.546 nan 8.270 nan 0.000 0.426 190 L N 0.084 121.384 121.223 0.128 0.000 2.042 190 L HA -0.206 4.130 4.340 -0.007 0.000 0.210 190 L C 2.420 179.347 176.870 0.096 0.000 1.076 190 L CA 1.326 56.197 54.840 0.053 0.000 0.749 190 L CB -0.798 41.268 42.059 0.012 0.000 0.893 190 L HN 0.304 nan 8.230 nan 0.000 0.432 191 T N -0.496 114.187 114.554 0.214 0.000 2.684 191 T HA -0.171 4.175 4.350 -0.007 0.000 0.267 191 T C 2.001 176.776 174.700 0.125 0.000 1.036 191 T CA 1.435 63.676 62.100 0.235 0.000 1.148 191 T CB -0.319 68.761 68.868 0.353 0.000 0.863 191 T HN 0.067 nan 8.240 nan 0.000 0.436 192 V N 1.458 121.435 119.914 0.104 0.000 2.407 192 V HA -0.115 4.001 4.120 -0.007 0.000 0.248 192 V C 2.877 179.003 176.094 0.054 0.000 1.055 192 V CA 1.933 64.276 62.300 0.073 0.000 1.049 192 V CB -1.392 30.471 31.823 0.067 0.000 0.662 192 V HN 0.620 nan 8.190 nan 0.000 0.455 193 G N -0.350 108.478 108.800 0.047 0.000 2.442 193 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.219 193 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.219 193 G C 1.773 176.672 174.900 -0.001 0.000 1.141 193 G CA 1.079 46.192 45.100 0.022 0.000 0.763 193 G HN 0.613 nan 8.290 nan 0.000 0.554 194 A N 0.154 122.973 122.820 -0.001 0.000 1.902 194 A HA 0.046 4.362 4.320 -0.007 0.000 0.217 194 A C 2.618 180.193 177.584 -0.014 0.000 1.181 194 A CA 1.872 53.896 52.037 -0.023 0.000 0.623 194 A CB -0.670 18.314 19.000 -0.026 0.000 0.818 194 A HN 0.269 nan 8.150 nan 0.000 0.443 195 V N 0.125 120.048 119.914 0.014 0.000 2.287 195 V HA -0.296 3.820 4.120 -0.007 0.000 0.248 195 V C 2.425 178.523 176.094 0.007 0.000 1.053 195 V CA 2.179 64.491 62.300 0.019 0.000 1.027 195 V CB -0.695 31.152 31.823 0.041 0.000 0.646 195 V HN 0.583 nan 8.190 nan 0.000 0.447 196 I N -0.414 120.163 120.570 0.011 0.000 2.226 196 I HA -0.204 3.962 4.170 -0.007 0.000 0.245 196 I C 2.320 178.378 176.117 -0.097 0.000 1.100 196 I CA 1.222 62.525 61.300 0.004 0.000 1.374 196 I CB -0.366 37.657 38.000 0.038 0.000 1.057 196 I HN 0.137 nan 8.210 nan 0.000 0.413 197 V N 0.463 120.315 119.914 -0.102 0.000 2.490 197 V HA -0.226 3.889 4.120 -0.007 0.000 0.250 197 V C 2.444 178.453 176.094 -0.142 0.000 1.061 197 V CA 1.581 63.788 62.300 -0.155 0.000 1.064 197 V CB -0.668 31.089 31.823 -0.110 0.000 0.670 197 V HN 0.408 nan 8.190 nan 0.000 0.461 198 E N 0.260 120.409 120.200 -0.085 0.000 2.085 198 E HA -0.262 4.083 4.350 -0.007 0.000 0.194 198 E C 2.204 178.764 176.600 -0.066 0.000 0.994 198 E CA 1.577 57.940 56.400 -0.061 0.000 0.801 198 E CB -0.160 29.522 29.700 -0.029 0.000 0.743 198 E HN 0.723 nan 8.360 nan 0.000 0.453 199 E N 0.317 120.480 120.200 -0.062 0.000 2.051 199 E HA -0.151 4.195 4.350 -0.007 0.000 0.192 199 E C 2.244 178.765 176.600 -0.132 0.000 0.991 199 E CA 1.096 57.483 56.400 -0.021 0.000 0.799 199 E CB -0.128 29.619 29.700 0.079 0.000 0.748 199 E HN 0.221 nan 8.360 nan 0.000 0.449 200 M N 0.219 119.554 119.600 -0.442 0.000 2.065 200 M HA -0.199 4.277 4.480 -0.007 0.000 0.259 200 M C 2.348 178.476 176.300 -0.286 0.000 1.069 200 M CA 1.635 56.486 55.300 -0.749 0.000 1.110 200 M CB -0.341 31.760 32.600 -0.832 0.000 1.328 200 M HN 0.014 nan 8.290 nan 0.000 0.405 201 R N 0.021 120.410 120.500 -0.187 0.000 2.115 201 R HA -0.052 4.283 4.340 -0.007 0.000 0.230 201 R C 2.341 178.618 176.300 -0.038 0.000 1.111 201 R CA 1.300 57.345 56.100 -0.091 0.000 0.976 201 R CB -0.491 29.763 30.300 -0.077 0.000 0.870 201 R HN 0.387 nan 8.270 nan 0.000 0.445 202 A N 1.351 124.153 122.820 -0.030 0.000 1.898 202 A HA -0.089 4.227 4.320 -0.007 0.000 0.216 202 A C 2.379 179.980 177.584 0.030 0.000 1.181 202 A CA 1.591 53.631 52.037 0.005 0.000 0.620 202 A CB -0.581 18.427 19.000 0.015 0.000 0.819 202 A HN 0.377 nan 8.150 nan 0.000 0.442 203 A N 0.054 122.907 122.820 0.054 0.000 1.877 203 A HA -0.095 4.221 4.320 -0.007 0.000 0.216 203 A C 2.124 179.753 177.584 0.076 0.000 1.186 203 A CA 1.548 53.649 52.037 0.106 0.000 0.620 203 A CB -0.633 18.518 19.000 0.251 0.000 0.822 203 A HN 0.496 nan 8.150 nan 0.000 0.443 204 I N -0.723 119.881 120.570 0.057 0.000 2.179 204 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 204 I C 2.614 178.762 176.117 0.053 0.000 1.088 204 I CA 1.925 63.264 61.300 0.065 0.000 1.357 204 I CB -0.322 37.714 38.000 0.060 0.000 1.051 204 I HN 0.544 nan 8.210 nan 0.000 0.409 205 E N 1.125 121.350 120.200 0.042 0.000 2.072 205 E HA -0.209 4.136 4.350 -0.007 0.000 0.191 205 E C 2.382 178.979 176.600 -0.004 0.000 0.985 205 E CA 0.967 57.386 56.400 0.031 0.000 0.801 205 E CB 0.099 29.820 29.700 0.034 0.000 0.750 205 E HN 0.353 nan 8.360 nan 0.000 0.452 206 R N 0.239 120.742 120.500 0.005 0.000 2.081 206 R HA -0.102 4.234 4.340 -0.007 0.000 0.235 206 R C 2.117 178.403 176.300 -0.023 0.000 1.131 206 R CA 1.673 57.770 56.100 -0.004 0.000 0.960 206 R CB -0.043 30.265 30.300 0.013 0.000 0.856 206 R HN 0.245 nan 8.270 nan 0.000 0.436 207 E N -1.028 119.162 120.200 -0.017 0.000 2.400 207 E HA -0.045 4.301 4.350 -0.007 0.000 0.195 207 E C 1.302 177.849 176.600 -0.089 0.000 1.012 207 E CA 1.331 57.714 56.400 -0.029 0.000 0.875 207 E CB 0.583 30.289 29.700 0.009 0.000 0.859 207 E HN 0.420 nan 8.360 nan 0.000 0.498 208 T N -4.807 109.656 114.554 -0.152 0.000 2.954 208 T HA 0.299 4.645 4.350 -0.007 0.000 0.252 208 T C 1.566 175.907 174.700 -0.598 0.000 0.983 208 T CA 0.505 62.372 62.100 -0.389 0.000 0.941 208 T CB 0.996 69.625 68.868 -0.398 0.000 1.141 208 T HN 0.173 nan 8.240 nan 0.000 0.500 209 G N 1.254 109.868 108.800 -0.309 0.000 2.195 209 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.246 209 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.246 209 G C -0.039 174.831 174.900 -0.050 0.000 0.984 209 G CA -0.097 44.880 45.100 -0.205 0.000 0.633 209 G HN 0.623 nan 8.290 nan 0.000 0.525 210 F N 1.589 121.589 119.950 0.083 0.000 2.396 210 F HA 0.556 5.078 4.527 -0.007 0.000 0.343 210 F C 1.038 176.886 175.800 0.079 0.000 1.104 210 F CA -0.856 57.213 58.000 0.115 0.000 1.161 210 F CB 0.881 39.999 39.000 0.196 0.000 1.146 210 F HN 0.023 nan 8.300 nan 0.000 0.522 211 Q N 2.508 122.471 119.800 0.272 0.000 2.214 211 Q HA 0.588 4.924 4.340 -0.007 0.000 0.251 211 Q C -0.699 175.366 176.000 0.108 0.000 0.936 211 Q CA -0.813 55.072 55.803 0.138 0.000 0.894 211 Q CB 2.150 30.937 28.738 0.081 0.000 1.252 211 Q HN 0.862 nan 8.270 nan 0.000 0.448 212 C N -1.496 117.828 119.300 0.041 0.000 3.241 212 C HA 0.838 5.294 4.460 -0.007 0.000 0.312 212 C C -0.403 174.565 174.990 -0.037 0.000 1.350 212 C CA -0.796 58.221 59.018 -0.001 0.000 1.415 212 C CB 1.607 29.336 27.740 -0.018 0.000 1.770 212 C HN 0.760 nan 8.230 nan 0.000 0.466 213 S N 0.018 115.683 115.700 -0.057 0.000 2.704 213 S HA 0.999 5.465 4.470 -0.007 0.000 0.305 213 S C -0.241 174.308 174.600 -0.084 0.000 1.107 213 S CA 0.012 58.169 58.200 -0.070 0.000 0.993 213 S CB 1.677 64.831 63.200 -0.077 0.000 1.110 213 S HN 1.737 nan 8.310 nan 0.000 0.534 214 A N 0.245 123.015 122.820 -0.083 0.000 2.606 214 A HA 0.838 5.154 4.320 -0.007 0.000 0.293 214 A C -0.551 176.983 177.584 -0.083 0.000 1.082 214 A CA -0.551 51.430 52.037 -0.093 0.000 0.685 214 A CB 1.338 20.280 19.000 -0.098 0.000 1.284 214 A HN 0.991 nan 8.150 nan 0.000 0.408 215 G N -0.008 108.743 108.800 -0.082 0.000 2.513 215 G HA2 0.618 4.574 3.960 -0.007 0.000 0.317 215 G HA3 0.618 4.574 3.960 -0.007 0.000 0.317 215 G C -1.277 173.586 174.900 -0.061 0.000 1.277 215 G CA -0.412 44.647 45.100 -0.068 0.000 0.955 215 G HN 0.567 nan 8.290 nan 0.000 0.484 216 I N 1.432 121.955 120.570 -0.078 0.000 2.418 216 I HA 0.655 4.821 4.170 -0.007 0.000 0.287 216 I C 0.312 176.358 176.117 -0.119 0.000 1.008 216 I CA -0.205 61.044 61.300 -0.084 0.000 1.104 216 I CB 1.993 39.937 38.000 -0.093 0.000 1.264 216 I HN 0.522 nan 8.210 nan 0.000 0.438 217 S N 2.140 117.768 115.700 -0.120 0.000 2.873 217 S HA 0.430 4.896 4.470 -0.007 0.000 0.303 217 S C 0.084 174.544 174.600 -0.234 0.000 1.222 217 S CA -0.475 57.608 58.200 -0.195 0.000 0.923 217 S CB 0.782 63.935 63.200 -0.079 0.000 1.286 217 S HN 0.654 nan 8.310 nan 0.000 0.571 218 H N 0.949 120.042 119.070 0.038 0.000 2.551 218 H HA 0.320 4.872 4.556 -0.007 0.000 0.271 218 H C -0.103 175.248 175.328 0.039 0.000 0.984 218 H CA 0.558 56.631 56.048 0.042 0.000 1.164 218 H CB -0.103 29.682 29.762 0.039 0.000 1.437 218 H HN 0.564 nan 8.280 nan 0.000 0.550 219 N N -1.232 117.538 118.700 0.117 0.000 2.927 219 N HA 0.095 4.831 4.740 -0.007 0.000 0.248 219 N C 0.293 175.854 175.510 0.084 0.000 1.443 219 N CA -0.768 52.333 53.050 0.085 0.000 0.870 219 N CB 1.425 39.944 38.487 0.054 0.000 1.444 219 N HN -0.315 nan 8.380 nan 0.000 0.519 220 K N -0.352 120.068 120.400 0.034 0.000 2.025 220 K HA -0.031 4.285 4.320 -0.007 0.000 0.207 220 K C 1.347 178.044 176.600 0.162 0.000 1.049 220 K CA 1.470 57.761 56.287 0.008 0.000 0.933 220 K CB -0.371 31.825 32.500 -0.507 0.000 0.714 220 K HN 0.326 nan 8.250 nan 0.000 0.438 221 V N 2.224 122.215 119.914 0.129 0.000 2.287 221 V HA -0.245 3.870 4.120 -0.007 0.000 0.248 221 V C 2.309 178.502 176.094 0.164 0.000 1.053 221 V CA 1.638 64.045 62.300 0.179 0.000 1.027 221 V CB -0.410 31.533 31.823 0.201 0.000 0.646 221 V HN 0.283 nan 8.190 nan 0.000 0.447 222 L N -0.283 121.016 121.223 0.126 0.000 2.093 222 L HA -0.126 4.210 4.340 -0.007 0.000 0.208 222 L C 2.719 179.633 176.870 0.073 0.000 1.085 222 L CA 1.414 56.309 54.840 0.091 0.000 0.755 222 L CB -0.776 41.303 42.059 0.032 0.000 0.904 222 L HN 0.376 nan 8.230 nan 0.000 0.435 223 A N 0.435 123.314 122.820 0.098 0.000 1.877 223 A HA -0.267 4.049 4.320 -0.007 0.000 0.216 223 A C 2.292 179.920 177.584 0.072 0.000 1.186 223 A CA 2.089 54.175 52.037 0.080 0.000 0.620 223 A CB -0.415 18.668 19.000 0.137 0.000 0.822 223 A HN 0.246 nan 8.150 nan 0.000 0.443 224 K N -0.272 120.219 120.400 0.152 0.000 2.057 224 K HA -0.115 4.201 4.320 -0.007 0.000 0.207 224 K C 1.729 178.359 176.600 0.050 0.000 1.049 224 K CA 1.651 57.994 56.287 0.094 0.000 0.931 224 K CB -0.655 31.965 32.500 0.200 0.000 0.714 224 K HN 0.312 nan 8.250 nan 0.000 0.440 225 L N 0.472 121.740 121.223 0.075 0.000 2.046 225 L HA 0.014 4.350 4.340 -0.007 0.000 0.208 225 L C 2.154 179.034 176.870 0.016 0.000 1.077 225 L CA 2.206 57.080 54.840 0.057 0.000 0.747 225 L CB -1.092 41.030 42.059 0.105 0.000 0.896 225 L HN 0.251 nan 8.230 nan 0.000 0.432 226 A N -1.393 121.429 122.820 0.005 0.000 1.933 226 A HA -0.287 4.028 4.320 -0.007 0.000 0.218 226 A C 2.542 180.093 177.584 -0.056 0.000 1.175 226 A CA 1.691 53.706 52.037 -0.036 0.000 0.628 226 A CB -1.645 17.325 19.000 -0.050 0.000 0.814 226 A HN 0.692 nan 8.150 nan 0.000 0.444 227 C N -0.561 118.709 119.300 -0.050 0.000 2.413 227 C HA -0.012 4.444 4.460 -0.007 0.000 0.276 227 C C 2.837 177.787 174.990 -0.068 0.000 1.248 227 C CA 1.295 60.272 59.018 -0.068 0.000 1.742 227 C CB -1.530 26.163 27.740 -0.078 0.000 2.017 227 C HN 0.604 nan 8.230 nan 0.000 0.481 228 G N -0.112 108.658 108.800 -0.051 0.000 2.650 228 G HA2 0.021 3.977 3.960 -0.007 0.000 0.214 228 G HA3 0.021 3.977 3.960 -0.007 0.000 0.214 228 G C 1.547 176.407 174.900 -0.066 0.000 1.136 228 G CA 0.431 45.505 45.100 -0.045 0.000 0.789 228 G HN 0.597 nan 8.290 nan 0.000 0.536 229 L N 0.054 121.224 121.223 -0.089 0.000 2.083 229 L HA 0.015 4.351 4.340 -0.007 0.000 0.209 229 L C 1.418 178.164 176.870 -0.206 0.000 1.083 229 L CA 0.906 55.670 54.840 -0.127 0.000 0.752 229 L CB -0.137 41.844 42.059 -0.129 0.000 0.899 229 L HN 0.176 nan 8.230 nan 0.000 0.433 230 N N -0.577 117.979 118.700 -0.240 0.000 2.377 230 N HA 0.130 4.866 4.740 -0.007 0.000 0.259 230 N C -0.308 175.061 175.510 -0.235 0.000 1.332 230 N CA -0.024 52.811 53.050 -0.358 0.000 0.877 230 N CB 0.939 39.020 38.487 -0.677 0.000 1.299 230 N HN 0.210 nan 8.380 nan 0.000 0.501 231 K N 2.137 122.445 120.400 -0.154 0.000 2.414 231 K HA 0.152 4.468 4.320 -0.007 0.000 0.272 231 K C -2.062 174.387 176.600 -0.251 0.000 0.993 231 K CA -0.616 55.578 56.287 -0.156 0.000 0.964 231 K CB 0.494 32.972 32.500 -0.036 0.000 0.925 231 K HN 0.082 nan 8.250 nan 0.000 0.487 232 P HA 0.165 nan 4.420 nan 0.000 0.285 232 P C -0.848 176.301 177.300 -0.251 0.000 1.285 232 P CA -0.489 62.319 63.100 -0.485 0.000 0.854 232 P CB 0.689 31.808 31.700 -0.968 0.000 1.180 233 N N -0.367 118.233 118.700 -0.167 0.000 2.721 233 N HA -0.160 4.575 4.740 -0.007 0.000 0.249 233 N C -0.839 174.638 175.510 -0.055 0.000 1.072 233 N CA 0.858 53.855 53.050 -0.087 0.000 0.710 233 N CB -0.709 37.732 38.487 -0.077 0.000 0.993 233 N HN 0.387 nan 8.380 nan 0.000 0.547 234 R N 0.047 120.513 120.500 -0.057 0.000 2.774 234 R HA 0.427 4.763 4.340 -0.007 0.000 0.272 234 R C -0.297 175.991 176.300 -0.021 0.000 1.000 234 R CA -0.629 55.470 56.100 -0.002 0.000 0.906 234 R CB 1.418 31.744 30.300 0.044 0.000 1.227 234 R HN 0.506 nan 8.270 nan 0.000 0.468 235 Q N -0.139 119.670 119.800 0.014 0.000 2.377 235 Q HA 0.704 5.040 4.340 -0.007 0.000 0.271 235 Q C -1.075 174.925 176.000 0.000 0.000 1.077 235 Q CA -0.842 54.948 55.803 -0.022 0.000 0.820 235 Q CB 2.388 31.099 28.738 -0.044 0.000 1.347 235 Q HN 0.371 nan 8.270 nan 0.000 0.444 236 T N 2.220 116.746 114.554 -0.047 0.000 2.848 236 T HA 0.410 4.755 4.350 -0.007 0.000 0.285 236 T C -0.972 173.663 174.700 -0.108 0.000 0.995 236 T CA -0.690 61.376 62.100 -0.057 0.000 0.970 236 T CB 1.118 69.936 68.868 -0.084 0.000 0.976 236 T HN 0.591 nan 8.240 nan 0.000 0.441 237 L N 4.112 125.236 121.223 -0.165 0.000 2.257 237 L HA 0.656 4.992 4.340 -0.007 0.000 0.290 237 L C -1.030 175.680 176.870 -0.266 0.000 1.044 237 L CA -0.563 54.130 54.840 -0.243 0.000 0.810 237 L CB 0.518 42.351 42.059 -0.376 0.000 1.193 237 L HN 0.407 nan 8.230 nan 0.000 0.425 238 V N 4.908 124.701 119.914 -0.202 0.000 2.293 238 V HA 0.285 4.401 4.120 -0.007 0.000 0.275 238 V C 0.337 176.344 176.094 -0.144 0.000 1.021 238 V CA -0.403 61.794 62.300 -0.171 0.000 0.815 238 V CB 1.436 33.188 31.823 -0.119 0.000 1.025 238 V HN 0.921 nan 8.190 nan 0.000 0.448 239 S N 2.688 118.312 115.700 -0.127 0.000 2.614 239 S HA 0.171 4.637 4.470 -0.007 0.000 0.265 239 S C 1.202 175.860 174.600 0.097 0.000 1.303 239 S CA 0.057 58.285 58.200 0.046 0.000 1.000 239 S CB 0.818 64.121 63.200 0.172 0.000 0.935 239 S HN 0.789 nan 8.310 nan 0.000 0.551 240 H N 1.762 120.927 119.070 0.158 0.000 2.387 240 H HA 0.002 4.553 4.556 -0.008 0.000 0.299 240 H C 2.079 177.403 175.328 -0.007 0.000 1.099 240 H CA 2.258 58.347 56.048 0.068 0.000 1.315 240 H CB -0.862 28.933 29.762 0.055 0.000 1.380 240 H HN 0.775 nan 8.280 nan 0.000 0.513 241 G N -0.978 107.853 108.800 0.051 0.000 2.422 241 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.218 241 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.218 241 G C 1.821 176.672 174.900 -0.082 0.000 1.140 241 G CA 0.965 46.059 45.100 -0.010 0.000 0.775 241 G HN 0.576 nan 8.290 nan 0.000 0.545 242 S N -0.031 115.620 115.700 -0.082 0.000 2.561 242 S HA 0.077 4.543 4.470 -0.007 0.000 0.225 242 S C 2.109 176.588 174.600 -0.202 0.000 0.977 242 S CA 0.764 58.898 58.200 -0.109 0.000 0.926 242 S CB 0.178 63.318 63.200 -0.100 0.000 0.769 242 S HN 0.070 nan 8.310 nan 0.000 0.533 243 V N 3.008 122.726 119.914 -0.326 0.000 2.295 243 V HA -0.045 4.071 4.120 -0.007 0.000 0.246 243 V C -0.272 175.584 176.094 -0.396 0.000 1.049 243 V CA 1.761 63.737 62.300 -0.540 0.000 1.024 243 V CB -1.671 29.721 31.823 -0.719 0.000 0.648 243 V HN 0.378 nan 8.190 nan 0.000 0.447 244 P HA -0.218 nan 4.420 nan 0.000 0.214 244 P C 1.745 179.007 177.300 -0.063 0.000 1.163 244 P CA 1.601 64.624 63.100 -0.127 0.000 0.889 244 P CB -0.007 31.629 31.700 -0.107 0.000 0.790 245 Q N -0.667 119.090 119.800 -0.072 0.000 2.083 245 Q HA -0.118 4.217 4.340 -0.007 0.000 0.198 245 Q C 1.965 177.947 176.000 -0.030 0.000 0.969 245 Q CA 1.184 56.960 55.803 -0.046 0.000 0.838 245 Q CB -1.353 27.359 28.738 -0.044 0.000 0.900 245 Q HN 0.078 nan 8.270 nan 0.000 0.436 246 L N -0.539 120.660 121.223 -0.039 0.000 2.042 246 L HA -0.059 4.277 4.340 -0.007 0.000 0.210 246 L C 1.901 178.884 176.870 0.188 0.000 1.076 246 L CA 1.823 56.678 54.840 0.024 0.000 0.749 246 L CB -0.544 41.501 42.059 -0.024 0.000 0.893 246 L HN 0.372 nan 8.230 nan 0.000 0.432 247 F N -0.883 119.017 119.950 -0.084 0.000 2.558 247 F HA -0.113 4.410 4.527 -0.007 0.000 0.298 247 F C 2.568 178.325 175.800 -0.071 0.000 1.119 247 F CA 0.294 58.254 58.000 -0.066 0.000 1.451 247 F CB -0.133 38.829 39.000 -0.063 0.000 1.091 247 F HN 0.339 nan 8.300 nan 0.000 0.563 248 S N 0.021 115.767 115.700 0.077 0.000 2.399 248 S HA -0.228 4.238 4.470 -0.007 0.000 0.231 248 S C 1.238 175.678 174.600 -0.268 0.000 1.022 248 S CA 1.048 59.228 58.200 -0.033 0.000 0.983 248 S CB -0.307 62.864 63.200 -0.048 0.000 0.803 248 S HN 0.528 nan 8.310 nan 0.000 0.480 249 Q N -0.350 119.228 119.800 -0.370 0.000 2.135 249 Q HA 0.404 4.740 4.340 -0.007 0.000 0.222 249 Q C -0.714 174.997 176.000 -0.483 0.000 0.808 249 Q CA -0.302 54.997 55.803 -0.840 0.000 1.049 249 Q CB 0.583 29.007 28.738 -0.523 0.000 1.168 249 Q HN 0.481 nan 8.270 nan 0.000 0.483 250 M N 2.486 121.992 119.600 -0.157 0.000 2.108 250 M HA 0.314 4.789 4.480 -0.007 0.000 0.347 250 M C -2.627 173.743 176.300 0.118 0.000 1.326 250 M CA -2.221 53.070 55.300 -0.016 0.000 1.126 250 M CB 0.701 33.272 32.600 -0.047 0.000 1.606 250 M HN -0.236 nan 8.290 nan 0.000 0.462 251 P HA 0.042 nan 4.420 nan 0.000 0.265 251 P C 0.675 177.971 177.300 -0.007 0.000 1.193 251 P CA 0.291 63.469 63.100 0.131 0.000 0.765 251 P CB 0.408 32.154 31.700 0.076 0.000 0.823 252 I N 2.947 123.489 120.570 -0.047 0.000 2.335 252 I HA -0.294 3.872 4.170 -0.007 0.000 0.251 252 I C 2.264 178.334 176.117 -0.078 0.000 1.129 252 I CA 1.513 62.755 61.300 -0.096 0.000 1.402 252 I CB -0.367 37.570 38.000 -0.105 0.000 1.069 252 I HN 0.444 nan 8.210 nan 0.000 0.424 253 R N 0.637 121.102 120.500 -0.058 0.000 2.285 253 R HA -0.078 4.258 4.340 -0.007 0.000 0.213 253 R C 1.724 178.003 176.300 -0.035 0.000 1.068 253 R CA 0.663 56.735 56.100 -0.047 0.000 1.004 253 R CB -0.333 29.941 30.300 -0.043 0.000 0.873 253 R HN 0.148 nan 8.270 nan 0.000 0.467 254 K N 0.659 121.037 120.400 -0.037 0.000 2.288 254 K HA 0.075 4.391 4.320 -0.007 0.000 0.201 254 K C 0.620 177.212 176.600 -0.014 0.000 1.048 254 K CA 0.329 56.601 56.287 -0.025 0.000 0.956 254 K CB 0.002 32.486 32.500 -0.025 0.000 0.746 254 K HN 0.162 nan 8.250 nan 0.000 0.461 255 I N 2.017 122.572 120.570 -0.025 0.000 2.588 255 I HA 0.026 4.192 4.170 -0.007 0.000 0.283 255 I C 1.054 177.217 176.117 0.076 0.000 1.119 255 I CA -0.686 60.631 61.300 0.028 0.000 1.419 255 I CB 0.086 38.095 38.000 0.015 0.000 1.394 255 I HN -0.020 nan 8.210 nan 0.000 0.562 256 R N 4.436 125.007 120.500 0.118 0.000 2.522 256 R HA 0.045 4.381 4.340 -0.007 0.000 0.284 256 R C 0.983 177.322 176.300 0.066 0.000 1.032 256 R CA 1.206 57.362 56.100 0.093 0.000 1.049 256 R CB 0.306 30.679 30.300 0.121 0.000 0.956 256 R HN 0.977 nan 8.270 nan 0.000 0.422 257 S N 1.797 117.485 115.700 -0.019 0.000 2.659 257 S HA -0.153 4.313 4.470 -0.007 0.000 0.264 257 S C 0.365 174.910 174.600 -0.092 0.000 1.310 257 S CA 0.878 59.015 58.200 -0.106 0.000 1.262 257 S CB -1.434 61.604 63.200 -0.270 0.000 1.548 257 S HN 0.664 nan 8.310 nan 0.000 0.657 258 L N 0.911 122.116 121.223 -0.030 0.000 2.857 258 L HA 0.462 4.798 4.340 -0.007 0.000 0.249 258 L C 2.096 178.937 176.870 -0.047 0.000 1.172 258 L CA 0.394 55.212 54.840 -0.037 0.000 0.980 258 L CB -0.009 42.049 42.059 -0.001 0.000 1.299 258 L HN 0.469 nan 8.230 nan 0.000 0.535 259 G N -0.218 108.556 108.800 -0.044 0.000 2.920 259 G HA2 0.210 4.166 3.960 -0.007 0.000 0.208 259 G HA3 0.210 4.166 3.960 -0.007 0.000 0.208 259 G C 0.726 175.597 174.900 -0.048 0.000 1.159 259 G CA 0.578 45.652 45.100 -0.044 0.000 0.784 259 G HN 0.419 nan 8.290 nan 0.000 0.535 260 G N -0.033 108.736 108.800 -0.053 0.000 3.099 260 G HA2 0.324 4.280 3.960 -0.007 0.000 0.151 260 G HA3 0.324 4.280 3.960 -0.007 0.000 0.151 260 G C 0.938 175.810 174.900 -0.047 0.000 1.265 260 G CA -0.223 44.847 45.100 -0.049 0.000 0.981 260 G HN 0.108 nan 8.290 nan 0.000 0.601 261 K N -0.776 119.600 120.400 -0.040 0.000 2.057 261 K HA -0.070 4.245 4.320 -0.007 0.000 0.207 261 K C 2.453 179.033 176.600 -0.032 0.000 1.049 261 K CA 1.127 57.396 56.287 -0.030 0.000 0.931 261 K CB -0.361 32.127 32.500 -0.020 0.000 0.714 261 K HN 0.199 nan 8.250 nan 0.000 0.440 262 L N 1.073 122.269 121.223 -0.045 0.000 2.012 262 L HA -0.100 4.235 4.340 -0.007 0.000 0.210 262 L C 2.180 178.982 176.870 -0.112 0.000 1.073 262 L CA 2.187 56.989 54.840 -0.063 0.000 0.748 262 L CB -1.117 40.891 42.059 -0.085 0.000 0.891 262 L HN 0.207 nan 8.230 nan 0.000 0.431 263 G N -1.105 107.633 108.800 -0.103 0.000 2.440 263 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.218 263 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.218 263 G C 1.602 176.441 174.900 -0.101 0.000 1.154 263 G CA 0.940 45.973 45.100 -0.112 0.000 0.767 263 G HN 0.682 nan 8.290 nan 0.000 0.552 264 A N 1.214 123.992 122.820 -0.070 0.000 1.933 264 A HA -0.033 4.283 4.320 -0.007 0.000 0.218 264 A C 2.755 180.315 177.584 -0.040 0.000 1.175 264 A CA 2.591 54.596 52.037 -0.053 0.000 0.628 264 A CB -0.708 18.270 19.000 -0.038 0.000 0.814 264 A HN 0.761 nan 8.150 nan 0.000 0.444 265 S N -0.442 115.245 115.700 -0.022 0.000 2.383 265 S HA -0.103 4.362 4.470 -0.007 0.000 0.227 265 S C 1.753 176.390 174.600 0.063 0.000 1.026 265 S CA 1.297 59.524 58.200 0.045 0.000 0.981 265 S CB -0.907 62.366 63.200 0.122 0.000 0.818 265 S HN 0.238 nan 8.310 nan 0.000 0.472 266 V N 2.338 122.191 119.914 -0.102 0.000 2.287 266 V HA -0.156 3.960 4.120 -0.007 0.000 0.248 266 V C 2.497 178.539 176.094 -0.087 0.000 1.053 266 V CA 2.027 64.199 62.300 -0.214 0.000 1.027 266 V CB -0.785 30.780 31.823 -0.430 0.000 0.646 266 V HN 0.486 nan 8.190 nan 0.000 0.447 267 I N -0.407 120.108 120.570 -0.092 0.000 2.163 267 I HA -0.205 3.960 4.170 -0.007 0.000 0.243 267 I C 2.672 178.756 176.117 -0.054 0.000 1.085 267 I CA 1.453 62.706 61.300 -0.077 0.000 1.347 267 I CB -0.358 37.591 38.000 -0.085 0.000 1.044 267 I HN 0.297 nan 8.210 nan 0.000 0.408 268 E N 0.596 120.771 120.200 -0.040 0.000 2.072 268 E HA -0.070 4.276 4.350 -0.007 0.000 0.190 268 E C 2.282 178.856 176.600 -0.044 0.000 0.982 268 E CA 1.114 57.494 56.400 -0.034 0.000 0.803 268 E CB -0.195 29.490 29.700 -0.024 0.000 0.755 268 E HN 0.491 nan 8.360 nan 0.000 0.453 269 I N 0.635 121.176 120.570 -0.048 0.000 2.252 269 I HA -0.219 3.947 4.170 -0.007 0.000 0.245 269 I C 2.170 178.173 176.117 -0.190 0.000 1.102 269 I CA 0.951 62.165 61.300 -0.144 0.000 1.385 269 I CB -0.169 37.689 38.000 -0.237 0.000 1.064 269 I HN 0.040 nan 8.210 nan 0.000 0.414 270 L N 0.255 121.392 121.223 -0.143 0.000 2.446 270 L HA 0.172 4.508 4.340 -0.007 0.000 0.219 270 L C 1.360 178.237 176.870 0.012 0.000 1.116 270 L CA 0.546 55.297 54.840 -0.148 0.000 0.844 270 L CB -0.503 41.403 42.059 -0.256 0.000 0.970 270 L HN 0.489 nan 8.230 nan 0.000 0.457 271 G N 2.164 110.959 108.800 -0.008 0.000 2.256 271 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.272 271 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.272 271 G C 0.019 174.932 174.900 0.020 0.000 1.076 271 G CA 0.653 45.759 45.100 0.010 0.000 0.882 271 G HN 0.498 nan 8.290 nan 0.000 0.497 272 I N -5.350 115.217 120.570 -0.005 0.000 3.145 272 I HA 0.842 5.008 4.170 -0.007 0.000 0.313 272 I C 0.499 176.535 176.117 -0.136 0.000 1.122 272 I CA -1.392 59.892 61.300 -0.026 0.000 0.987 272 I CB 1.666 39.707 38.000 0.068 0.000 1.236 272 I HN -0.030 nan 8.210 nan 0.000 0.453 273 E N 0.814 120.847 120.200 -0.278 0.000 2.414 273 E HA 0.222 4.568 4.350 -0.007 0.000 0.208 273 E C -0.868 175.442 176.600 -0.484 0.000 0.820 273 E CA 0.030 56.133 56.400 -0.494 0.000 1.143 273 E CB 0.683 29.857 29.700 -0.878 0.000 1.150 273 E HN 0.564 nan 8.360 nan 0.000 0.540 274 Y N -0.032 120.252 120.300 -0.027 0.000 2.487 274 Y HA 0.198 4.744 4.550 -0.007 0.000 0.337 274 Y C 1.051 176.900 175.900 -0.085 0.000 1.076 274 Y CA -1.111 56.954 58.100 -0.058 0.000 1.115 274 Y CB 1.364 39.806 38.460 -0.030 0.000 1.235 274 Y HN -0.135 nan 8.280 nan 0.000 0.468 275 M N 1.785 121.378 119.600 -0.012 0.000 2.106 275 M HA -0.097 4.379 4.480 -0.007 0.000 0.259 275 M C 2.068 178.333 176.300 -0.058 0.000 1.068 275 M CA 2.277 57.444 55.300 -0.222 0.000 1.100 275 M CB -0.841 31.290 32.600 -0.782 0.000 1.351 275 M HN 0.974 nan 8.290 nan 0.000 0.404 276 G N -1.101 107.740 108.800 0.069 0.000 2.448 276 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.219 276 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.219 276 G C 1.353 176.319 174.900 0.111 0.000 1.127 276 G CA 0.744 45.930 45.100 0.142 0.000 0.766 276 G HN 0.609 nan 8.290 nan 0.000 0.552 277 E N -0.161 120.117 120.200 0.130 0.000 2.401 277 E HA 0.021 4.367 4.350 -0.007 0.000 0.199 277 E C 2.245 178.960 176.600 0.192 0.000 1.023 277 E CA -0.017 56.463 56.400 0.134 0.000 0.859 277 E CB -0.091 29.699 29.700 0.150 0.000 0.780 277 E HN 0.425 nan 8.360 nan 0.000 0.523 278 L N 0.709 122.048 121.223 0.194 0.000 2.291 278 L HA -0.121 4.214 4.340 -0.007 0.000 0.214 278 L C 2.680 179.705 176.870 0.259 0.000 1.120 278 L CA 1.317 56.337 54.840 0.300 0.000 0.799 278 L CB -0.600 41.544 42.059 0.140 0.000 0.925 278 L HN 0.281 nan 8.230 nan 0.000 0.446 279 T N -2.491 112.122 114.554 0.097 0.000 2.929 279 T HA -0.261 4.085 4.350 -0.007 0.000 0.271 279 T C 1.607 176.311 174.700 0.007 0.000 1.085 279 T CA 1.210 63.318 62.100 0.013 0.000 1.125 279 T CB -0.349 68.506 68.868 -0.021 0.000 0.874 279 T HN 0.602 nan 8.240 nan 0.000 0.494 280 Q N -0.170 119.576 119.800 -0.090 0.000 2.482 280 Q HA 0.186 4.522 4.340 -0.007 0.000 0.209 280 Q C -0.394 175.381 176.000 -0.374 0.000 0.961 280 Q CA 0.043 55.681 55.803 -0.276 0.000 0.945 280 Q CB -0.343 28.133 28.738 -0.438 0.000 1.012 280 Q HN 0.540 nan 8.270 nan 0.000 0.515 281 F N 1.961 121.996 119.950 0.142 0.000 2.450 281 F HA 0.296 4.818 4.527 -0.007 0.000 0.332 281 F C 0.765 176.713 175.800 0.247 0.000 1.093 281 F CA -1.011 57.095 58.000 0.177 0.000 1.003 281 F CB 1.488 40.607 39.000 0.198 0.000 1.151 281 F HN -0.082 nan 8.300 nan 0.000 0.474 282 T N -1.881 112.885 114.554 0.354 0.000 2.860 282 T HA 0.103 4.449 4.350 -0.007 0.000 0.299 282 T C 1.077 175.866 174.700 0.148 0.000 1.045 282 T CA -0.432 61.801 62.100 0.222 0.000 1.071 282 T CB 1.054 69.983 68.868 0.102 0.000 0.985 282 T HN 0.843 nan 8.240 nan 0.000 0.537 283 E N 0.949 121.008 120.200 -0.236 0.000 2.058 283 E HA -0.168 4.177 4.350 -0.007 0.000 0.194 283 E C 2.195 178.756 176.600 -0.065 0.000 0.997 283 E CA 1.526 57.736 56.400 -0.318 0.000 0.801 283 E CB -0.327 28.945 29.700 -0.713 0.000 0.746 283 E HN 0.750 nan 8.360 nan 0.000 0.450 284 S N 0.504 116.161 115.700 -0.071 0.000 2.383 284 S HA -0.213 4.252 4.470 -0.007 0.000 0.229 284 S C 1.889 176.478 174.600 -0.019 0.000 1.030 284 S CA 1.233 59.410 58.200 -0.038 0.000 1.002 284 S CB -0.234 62.941 63.200 -0.040 0.000 0.829 284 S HN 0.334 nan 8.310 nan 0.000 0.467 285 Q N 0.556 120.379 119.800 0.039 0.000 2.050 285 Q HA -0.054 4.281 4.340 -0.007 0.000 0.202 285 Q C 2.228 178.252 176.000 0.039 0.000 0.980 285 Q CA 1.232 57.066 55.803 0.053 0.000 0.840 285 Q CB -0.377 28.493 28.738 0.220 0.000 0.898 285 Q HN 0.486 nan 8.270 nan 0.000 0.424 286 L N 0.355 121.674 121.223 0.161 0.000 2.083 286 L HA -0.232 4.103 4.340 -0.007 0.000 0.209 286 L C 2.456 179.430 176.870 0.173 0.000 1.083 286 L CA 1.198 56.197 54.840 0.264 0.000 0.752 286 L CB -0.434 41.853 42.059 0.380 0.000 0.899 286 L HN 0.301 nan 8.230 nan 0.000 0.433 287 Q N -0.214 119.640 119.800 0.090 0.000 2.124 287 Q HA -0.190 4.146 4.340 -0.007 0.000 0.202 287 Q C 2.469 178.425 176.000 -0.073 0.000 0.977 287 Q CA 1.895 57.725 55.803 0.044 0.000 0.850 287 Q CB -0.167 28.584 28.738 0.022 0.000 0.901 287 Q HN 0.622 nan 8.270 nan 0.000 0.429 288 S N -0.564 115.029 115.700 -0.178 0.000 2.419 288 S HA -0.194 4.271 4.470 -0.007 0.000 0.233 288 S C 1.353 175.685 174.600 -0.446 0.000 1.016 288 S CA 1.384 59.403 58.200 -0.303 0.000 0.974 288 S CB -0.285 62.688 63.200 -0.378 0.000 0.786 288 S HN 0.482 nan 8.310 nan 0.000 0.492 289 H N -0.872 117.916 119.070 -0.471 0.000 2.476 289 H HA 0.338 4.890 4.556 -0.007 0.000 0.292 289 H C 0.427 175.239 175.328 -0.861 0.000 1.019 289 H CA 0.995 56.532 56.048 -0.851 0.000 1.330 289 H CB 0.196 29.048 29.762 -1.518 0.000 1.451 289 H HN 0.495 nan 8.280 nan 0.000 0.535 290 F N -0.080 119.930 119.950 0.101 0.000 2.683 290 F HA 0.412 4.935 4.527 -0.007 0.000 0.306 290 F C 0.999 176.826 175.800 0.044 0.000 1.102 290 F CA 0.292 58.331 58.000 0.065 0.000 1.244 290 F CB 0.731 39.775 39.000 0.073 0.000 1.029 290 F HN 0.173 nan 8.300 nan 0.000 0.545 291 G N 0.844 109.700 108.800 0.094 0.000 2.699 291 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.686 291 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.686 291 G C 0.443 175.397 174.900 0.089 0.000 1.301 291 G CA -0.133 45.011 45.100 0.073 0.000 0.816 291 G HN 0.295 nan 8.290 nan 0.000 0.595 292 E N 0.163 120.398 120.200 0.060 0.000 2.051 292 E HA -0.132 4.214 4.350 -0.007 0.000 0.192 292 E C 2.353 179.013 176.600 0.100 0.000 0.991 292 E CA 1.706 58.144 56.400 0.064 0.000 0.799 292 E CB -0.098 29.627 29.700 0.041 0.000 0.748 292 E HN 0.564 nan 8.360 nan 0.000 0.449 293 K N 0.125 120.582 120.400 0.095 0.000 2.025 293 K HA -0.064 4.252 4.320 -0.007 0.000 0.207 293 K C 2.097 178.798 176.600 0.170 0.000 1.049 293 K CA 1.332 57.686 56.287 0.113 0.000 0.933 293 K CB -0.039 32.499 32.500 0.063 0.000 0.714 293 K HN 0.074 nan 8.250 nan 0.000 0.438 294 N N 0.350 119.146 118.700 0.160 0.000 2.120 294 N HA -0.108 4.628 4.740 -0.007 0.000 0.188 294 N C 1.897 177.603 175.510 0.326 0.000 1.024 294 N CA 1.442 54.621 53.050 0.214 0.000 0.852 294 N CB -0.559 38.041 38.487 0.188 0.000 1.003 294 N HN 0.312 nan 8.380 nan 0.000 0.424 295 G N 0.090 109.074 108.800 0.307 0.000 2.421 295 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.216 295 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.216 295 G C 1.802 176.878 174.900 0.294 0.000 1.171 295 G CA 0.919 46.212 45.100 0.323 0.000 0.775 295 G HN 0.275 nan 8.290 nan 0.000 0.543 296 S N -0.489 115.360 115.700 0.249 0.000 2.382 296 S HA -0.127 4.338 4.470 -0.007 0.000 0.228 296 S C 1.799 176.578 174.600 0.299 0.000 1.027 296 S CA 1.258 59.603 58.200 0.242 0.000 0.991 296 S CB -0.324 62.991 63.200 0.192 0.000 0.823 296 S HN 0.641 nan 8.310 nan 0.000 0.469 297 W N 2.042 123.420 121.300 0.129 0.000 2.381 297 W HA -0.008 4.648 4.660 -0.007 0.000 0.301 297 W C 1.690 178.266 176.519 0.094 0.000 1.205 297 W CA 0.973 58.375 57.345 0.096 0.000 1.285 297 W CB -0.437 29.059 29.460 0.059 0.000 1.133 297 W HN 0.190 nan 8.180 nan 0.000 0.521 298 L N -0.755 120.622 121.223 0.256 0.000 2.056 298 L HA -0.250 4.086 4.340 -0.007 0.000 0.207 298 L C 2.435 179.316 176.870 0.018 0.000 1.078 298 L CA 1.657 56.533 54.840 0.059 0.000 0.749 298 L CB -1.295 40.860 42.059 0.161 0.000 0.901 298 L HN 0.042 nan 8.230 nan 0.000 0.433 299 Y N 0.604 120.930 120.300 0.043 0.000 2.165 299 Y HA -0.344 4.201 4.550 -0.007 0.000 0.286 299 Y C 2.405 178.300 175.900 -0.009 0.000 1.155 299 Y CA 1.627 59.760 58.100 0.055 0.000 1.164 299 Y CB -0.199 38.316 38.460 0.092 0.000 0.978 299 Y HN 0.129 nan 8.280 nan 0.000 0.513 300 A N -0.684 122.123 122.820 -0.022 0.000 1.898 300 A HA -0.111 4.204 4.320 -0.007 0.000 0.214 300 A C 2.188 179.614 177.584 -0.264 0.000 1.183 300 A CA 1.494 53.446 52.037 -0.142 0.000 0.622 300 A CB -0.725 18.224 19.000 -0.085 0.000 0.824 300 A HN 0.535 nan 8.150 nan 0.000 0.444 301 M N 0.665 120.014 119.600 -0.418 0.000 2.117 301 M HA -0.155 4.320 4.480 -0.007 0.000 0.262 301 M C 2.221 178.456 176.300 -0.108 0.000 1.065 301 M CA 1.956 56.981 55.300 -0.459 0.000 1.114 301 M CB -0.871 31.122 32.600 -1.012 0.000 1.361 301 M HN 0.700 nan 8.290 nan 0.000 0.408 302 C N -0.519 118.724 119.300 -0.095 0.000 2.430 302 C HA 0.019 4.475 4.460 -0.007 0.000 0.288 302 C C 2.081 177.138 174.990 0.112 0.000 1.448 302 C CA 0.400 59.471 59.018 0.089 0.000 1.784 302 C CB -1.772 25.971 27.740 0.004 0.000 1.776 302 C HN 0.508 nan 8.230 nan 0.000 0.547 303 R N 0.619 121.081 120.500 -0.064 0.000 2.393 303 R HA 0.309 4.645 4.340 -0.007 0.000 0.244 303 R C 1.608 177.816 176.300 -0.153 0.000 0.920 303 R CA 0.553 56.578 56.100 -0.125 0.000 1.076 303 R CB 0.140 30.339 30.300 -0.168 0.000 1.119 303 R HN 0.647 nan 8.270 nan 0.000 0.524 304 G N 1.602 110.312 108.800 -0.150 0.000 2.136 304 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.242 304 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.242 304 G C 0.057 174.909 174.900 -0.080 0.000 0.989 304 G CA -0.135 44.848 45.100 -0.194 0.000 0.682 304 G HN 0.245 nan 8.290 nan 0.000 0.522 305 I N 0.392 120.888 120.570 -0.125 0.000 2.378 305 I HA 0.642 4.808 4.170 -0.007 0.000 0.291 305 I C 0.010 175.940 176.117 -0.312 0.000 0.992 305 I CA -0.679 60.512 61.300 -0.182 0.000 1.154 305 I CB 1.962 39.863 38.000 -0.164 0.000 1.315 305 I HN 0.254 nan 8.210 nan 0.000 0.448 306 E N 5.037 125.032 120.200 -0.341 0.000 2.343 306 E HA 0.352 4.698 4.350 -0.007 0.000 0.278 306 E C -0.962 175.462 176.600 -0.293 0.000 0.910 306 E CA -0.549 55.669 56.400 -0.303 0.000 0.757 306 E CB 1.496 31.130 29.700 -0.110 0.000 1.218 306 E HN 0.632 nan 8.360 nan 0.000 0.435 307 H N 1.905 121.030 119.070 0.091 0.000 2.672 307 H HA 0.139 4.691 4.556 -0.007 0.000 0.277 307 H C -0.656 174.721 175.328 0.081 0.000 1.074 307 H CA -0.277 55.818 56.048 0.078 0.000 1.173 307 H CB 0.372 30.178 29.762 0.074 0.000 1.558 307 H HN 0.474 nan 8.280 nan 0.000 0.539 308 D N 4.086 124.593 120.400 0.179 0.000 2.451 308 D HA 0.015 4.650 4.640 -0.007 0.000 0.254 308 D C -2.074 174.259 176.300 0.055 0.000 1.204 308 D CA -1.173 52.892 54.000 0.110 0.000 0.896 308 D CB 1.015 41.866 40.800 0.085 0.000 1.136 308 D HN 0.155 nan 8.370 nan 0.000 0.499 309 P HA 0.027 nan 4.420 nan 0.000 0.274 309 P C -0.491 176.809 177.300 -0.001 0.000 1.231 309 P CA -0.527 62.595 63.100 0.036 0.000 0.790 309 P CB 0.798 32.523 31.700 0.042 0.000 0.951 310 V N 4.237 124.158 119.914 0.012 0.000 2.381 310 V HA 0.011 4.127 4.120 -0.007 0.000 0.257 310 V C 1.106 177.222 176.094 0.036 0.000 1.057 310 V CA -0.067 62.244 62.300 0.019 0.000 1.013 310 V CB -0.817 31.047 31.823 0.067 0.000 1.069 310 V HN 0.439 nan 8.190 nan 0.000 0.484 311 K N 7.706 128.122 120.400 0.028 0.000 2.401 311 K HA 0.205 4.521 4.320 -0.007 0.000 0.278 311 K C -2.224 174.403 176.600 0.046 0.000 1.018 311 K CA -1.852 54.456 56.287 0.034 0.000 0.981 311 K CB 0.441 32.957 32.500 0.028 0.000 0.933 311 K HN 0.339 nan 8.250 nan 0.000 0.477 312 P HA 0.162 nan 4.420 nan 0.000 0.238 312 P C -0.582 176.739 177.300 0.035 0.000 1.794 312 P CA -0.096 63.028 63.100 0.041 0.000 1.088 312 P CB 0.080 31.801 31.700 0.036 0.000 1.923 313 R N 2.300 122.823 120.500 0.038 0.000 2.518 313 R HA 0.185 4.520 4.340 -0.007 0.000 0.296 313 R C 0.643 176.960 176.300 0.029 0.000 1.080 313 R CA -0.317 55.800 56.100 0.028 0.000 0.922 313 R CB 1.309 31.625 30.300 0.027 0.000 1.184 313 R HN 0.107 nan 8.270 nan 0.000 0.445 314 Q N 3.990 123.801 119.800 0.018 0.000 2.396 314 Q HA 0.225 4.561 4.340 -0.007 0.000 0.209 314 Q C -0.460 175.543 176.000 0.005 0.000 0.906 314 Q CA 0.446 56.260 55.803 0.019 0.000 0.927 314 Q CB 0.476 29.226 28.738 0.020 0.000 1.069 314 Q HN 0.554 nan 8.270 nan 0.000 0.523 315 L N 1.798 123.011 121.223 -0.016 0.000 2.334 315 L HA 0.569 4.905 4.340 -0.007 0.000 0.273 315 L C -2.249 174.592 176.870 -0.049 0.000 1.013 315 L CA -2.662 52.151 54.840 -0.044 0.000 0.816 315 L CB 1.316 43.318 42.059 -0.094 0.000 1.278 315 L HN -0.031 nan 8.230 nan 0.000 0.431 316 P HA 0.110 nan 4.420 nan 0.000 0.269 316 P C -0.208 177.057 177.300 -0.057 0.000 1.209 316 P CA -0.190 62.899 63.100 -0.017 0.000 0.776 316 P CB 0.698 32.405 31.700 0.012 0.000 0.876 317 K N 0.003 120.412 120.400 0.016 0.000 2.296 317 K HA 0.039 4.354 4.320 -0.007 0.000 0.200 317 K C 0.795 177.522 176.600 0.213 0.000 1.048 317 K CA 0.930 57.256 56.287 0.065 0.000 0.966 317 K CB 0.003 32.558 32.500 0.092 0.000 0.754 317 K HN 0.647 nan 8.250 nan 0.000 0.466 318 T N -2.207 112.469 114.554 0.203 0.000 2.896 318 T HA 0.589 4.935 4.350 -0.007 0.000 0.297 318 T C -0.538 174.311 174.700 0.248 0.000 1.108 318 T CA -0.904 61.377 62.100 0.301 0.000 1.004 318 T CB 1.773 70.763 68.868 0.202 0.000 1.159 318 T HN -0.091 nan 8.240 nan 0.000 0.499 319 I N 1.543 122.270 120.570 0.261 0.000 2.448 319 I HA 0.622 4.787 4.170 -0.007 0.000 0.281 319 I C 0.431 176.608 176.117 0.100 0.000 1.027 319 I CA -0.643 60.763 61.300 0.175 0.000 1.111 319 I CB 1.474 39.593 38.000 0.199 0.000 1.236 319 I HN 1.015 nan 8.210 nan 0.000 0.452 320 G N 4.484 113.369 108.800 0.141 0.000 2.605 320 G HA2 0.679 4.635 3.960 -0.007 0.000 0.296 320 G HA3 0.679 4.635 3.960 -0.007 0.000 0.296 320 G C -1.622 173.409 174.900 0.219 0.000 1.304 320 G CA -0.415 44.777 45.100 0.154 0.000 0.941 320 G HN 0.561 nan 8.290 nan 0.000 0.475 321 C N 0.828 120.264 119.300 0.226 0.000 2.481 321 C HA 0.865 5.320 4.460 -0.007 0.000 0.324 321 C C 0.146 175.362 174.990 0.376 0.000 1.170 321 C CA -0.863 58.291 59.018 0.226 0.000 1.361 321 C CB 0.381 28.186 27.740 0.109 0.000 1.977 321 C HN 1.001 nan 8.230 nan 0.000 0.459 322 S N 2.333 118.209 115.700 0.293 0.000 2.564 322 S HA 0.893 5.358 4.470 -0.007 0.000 0.274 322 S C -1.432 173.188 174.600 0.033 0.000 1.124 322 S CA -0.656 57.685 58.200 0.235 0.000 0.869 322 S CB 2.043 65.286 63.200 0.071 0.000 1.105 322 S HN 0.718 nan 8.310 nan 0.000 0.472 323 K N 1.442 121.793 120.400 -0.081 0.000 2.513 323 K HA 0.577 4.893 4.320 -0.007 0.000 0.251 323 K C -1.602 174.572 176.600 -0.711 0.000 0.939 323 K CA -0.339 55.716 56.287 -0.386 0.000 0.793 323 K CB 1.320 33.534 32.500 -0.477 0.000 1.241 323 K HN 0.704 nan 8.250 nan 0.000 0.431 324 N N 2.651 120.934 118.700 -0.695 0.000 2.487 324 N HA 0.418 5.154 4.740 -0.007 0.000 0.292 324 N C -1.135 173.787 175.510 -0.980 0.000 1.108 324 N CA -0.160 52.511 53.050 -0.630 0.000 0.956 324 N CB 0.501 38.796 38.487 -0.321 0.000 1.176 324 N HN 0.403 nan 8.380 nan 0.000 0.484 325 F N 1.282 121.082 119.950 -0.251 0.000 2.564 325 F HA 0.373 4.896 4.527 -0.007 0.000 0.361 325 F C -2.102 173.570 175.800 -0.214 0.000 1.161 325 F CA -1.892 55.939 58.000 -0.281 0.000 1.198 325 F CB 1.349 40.159 39.000 -0.316 0.000 1.424 325 F HN 0.193 nan 8.300 nan 0.000 0.517 326 P HA 0.246 nan 4.420 nan 0.000 0.272 326 P C 0.987 178.205 177.300 -0.137 0.000 1.223 326 P CA 0.434 63.442 63.100 -0.152 0.000 0.784 326 P CB 1.036 32.578 31.700 -0.263 0.000 0.923 327 G N 2.121 110.851 108.800 -0.117 0.000 2.698 327 G HA2 -0.419 3.536 3.960 -0.007 0.000 0.337 327 G HA3 -0.419 3.536 3.960 -0.007 0.000 0.337 327 G C 1.170 176.036 174.900 -0.056 0.000 1.286 327 G CA 1.044 46.090 45.100 -0.090 0.000 1.000 327 G HN 0.632 nan 8.290 nan 0.000 0.547 328 K N 0.179 120.547 120.400 -0.053 0.000 2.504 328 K HA 0.113 4.429 4.320 -0.007 0.000 0.195 328 K C 2.289 178.875 176.600 -0.023 0.000 1.036 328 K CA 1.425 57.698 56.287 -0.024 0.000 0.984 328 K CB -0.222 32.273 32.500 -0.009 0.000 0.788 328 K HN 0.426 nan 8.250 nan 0.000 0.488 329 T N -0.273 114.258 114.554 -0.038 0.000 3.086 329 T HA 0.290 4.636 4.350 -0.007 0.000 0.250 329 T C 0.154 174.841 174.700 -0.022 0.000 1.074 329 T CA 0.030 62.117 62.100 -0.022 0.000 0.988 329 T CB -0.113 68.738 68.868 -0.028 0.000 0.988 329 T HN 0.269 nan 8.240 nan 0.000 0.530 330 A N 1.770 124.575 122.820 -0.025 0.000 2.561 330 A HA 0.388 4.704 4.320 -0.007 0.000 0.234 330 A C 0.031 177.538 177.584 -0.129 0.000 1.055 330 A CA -0.208 51.799 52.037 -0.050 0.000 0.756 330 A CB -0.135 18.855 19.000 -0.017 0.000 0.986 330 A HN 0.406 nan 8.150 nan 0.000 0.505 331 L N 1.620 122.666 121.223 -0.295 0.000 2.455 331 L HA 0.313 4.648 4.340 -0.007 0.000 0.272 331 L C 1.198 177.989 176.870 -0.132 0.000 1.174 331 L CA 1.659 56.311 54.840 -0.313 0.000 0.869 331 L CB 0.690 42.411 42.059 -0.564 0.000 1.130 331 L HN 0.824 nan 8.230 nan 0.000 0.474 332 A N 1.496 124.303 122.820 -0.023 0.000 2.600 332 A HA 0.342 4.658 4.320 -0.007 0.000 0.252 332 A C 0.580 178.287 177.584 0.204 0.000 1.200 332 A CA 0.524 52.631 52.037 0.117 0.000 0.981 332 A CB 0.139 19.189 19.000 0.083 0.000 1.207 332 A HN 0.639 nan 8.150 nan 0.000 0.577 333 T N -3.829 110.812 114.554 0.144 0.000 2.916 333 T HA 0.460 4.806 4.350 -0.007 0.000 0.292 333 T C 0.729 175.561 174.700 0.221 0.000 1.055 333 T CA -0.323 61.895 62.100 0.196 0.000 1.009 333 T CB 1.806 70.740 68.868 0.109 0.000 1.118 333 T HN 0.194 nan 8.240 nan 0.000 0.497 334 R N 0.331 121.015 120.500 0.307 0.000 2.096 334 R HA -0.107 4.229 4.340 -0.007 0.000 0.235 334 R C 1.592 177.947 176.300 0.091 0.000 1.127 334 R CA 1.509 57.809 56.100 0.334 0.000 0.968 334 R CB -0.210 30.301 30.300 0.352 0.000 0.861 334 R HN 0.719 nan 8.270 nan 0.000 0.440 335 E N 0.751 120.991 120.200 0.067 0.000 2.106 335 E HA -0.201 4.145 4.350 -0.007 0.000 0.192 335 E C 2.020 178.651 176.600 0.051 0.000 0.984 335 E CA 1.188 57.602 56.400 0.022 0.000 0.806 335 E CB -0.144 29.564 29.700 0.013 0.000 0.750 335 E HN 0.543 nan 8.360 nan 0.000 0.458 336 Q N 0.279 120.117 119.800 0.065 0.000 2.016 336 Q HA -0.094 4.242 4.340 -0.007 0.000 0.200 336 Q C 2.425 178.537 176.000 0.187 0.000 0.978 336 Q CA 1.263 57.148 55.803 0.136 0.000 0.833 336 Q CB -0.021 28.763 28.738 0.076 0.000 0.895 336 Q HN 0.079 nan 8.270 nan 0.000 0.427 337 V N 1.339 121.253 119.914 -0.001 0.000 2.282 337 V HA -0.334 3.781 4.120 -0.007 0.000 0.249 337 V C 2.197 178.291 176.094 0.000 0.000 1.057 337 V CA 2.069 64.311 62.300 -0.095 0.000 1.032 337 V CB -0.626 31.002 31.823 -0.327 0.000 0.645 337 V HN 0.425 nan 8.190 nan 0.000 0.447 338 Q N -1.896 117.850 119.800 -0.091 0.000 2.119 338 Q HA -0.263 4.073 4.340 -0.007 0.000 0.201 338 Q C 2.064 178.039 176.000 -0.042 0.000 0.972 338 Q CA 2.063 57.761 55.803 -0.175 0.000 0.847 338 Q CB -0.273 28.255 28.738 -0.350 0.000 0.903 338 Q HN 0.803 nan 8.270 nan 0.000 0.433 339 W N 0.242 121.454 121.300 -0.147 0.000 2.355 339 W HA -0.204 4.451 4.660 -0.007 0.000 0.309 339 W C 1.344 177.711 176.519 -0.253 0.000 1.206 339 W CA 1.345 58.556 57.345 -0.223 0.000 1.284 339 W CB -0.465 28.813 29.460 -0.302 0.000 1.145 339 W HN 0.132 nan 8.180 nan 0.000 0.502 340 W N 0.078 121.422 121.300 0.073 0.000 2.381 340 W HA -0.120 4.535 4.660 -0.007 0.000 0.301 340 W C 2.383 178.835 176.519 -0.112 0.000 1.205 340 W CA 1.281 58.611 57.345 -0.025 0.000 1.285 340 W CB -0.959 28.590 29.460 0.148 0.000 1.133 340 W HN -0.218 nan 8.180 nan 0.000 0.521 341 L N -0.331 120.967 121.223 0.124 0.000 2.079 341 L HA -0.254 4.082 4.340 -0.007 0.000 0.210 341 L C 2.384 179.211 176.870 -0.071 0.000 1.081 341 L CA 0.935 55.806 54.840 0.052 0.000 0.752 341 L CB -0.978 41.117 42.059 0.060 0.000 0.896 341 L HN 0.079 nan 8.230 nan 0.000 0.433 342 L N -0.710 120.395 121.223 -0.197 0.000 2.056 342 L HA -0.187 4.149 4.340 -0.007 0.000 0.207 342 L C 2.642 179.289 176.870 -0.371 0.000 1.078 342 L CA 1.632 56.294 54.840 -0.296 0.000 0.749 342 L CB -0.594 41.251 42.059 -0.358 0.000 0.901 342 L HN 0.209 nan 8.230 nan 0.000 0.433 343 Q N -0.172 119.314 119.800 -0.524 0.000 2.061 343 Q HA -0.183 4.153 4.340 -0.007 0.000 0.204 343 Q C 2.374 178.259 176.000 -0.193 0.000 0.984 343 Q CA 2.068 57.584 55.803 -0.477 0.000 0.846 343 Q CB -0.754 27.570 28.738 -0.691 0.000 0.902 343 Q HN 0.530 nan 8.270 nan 0.000 0.421 344 L N 0.143 121.326 121.223 -0.066 0.000 2.017 344 L HA -0.166 4.169 4.340 -0.007 0.000 0.208 344 L C 2.450 179.288 176.870 -0.053 0.000 1.073 344 L CA 1.178 56.022 54.840 0.007 0.000 0.745 344 L CB -0.750 41.360 42.059 0.085 0.000 0.894 344 L HN 0.151 nan 8.230 nan 0.000 0.432 345 A N -0.595 122.173 122.820 -0.088 0.000 1.978 345 A HA -0.254 4.062 4.320 -0.007 0.000 0.220 345 A C 2.217 179.720 177.584 -0.135 0.000 1.170 345 A CA 1.637 53.609 52.037 -0.108 0.000 0.636 345 A CB -0.413 18.518 19.000 -0.115 0.000 0.810 345 A HN 0.509 nan 8.150 nan 0.000 0.448 346 Q N -1.154 118.547 119.800 -0.165 0.000 2.083 346 Q HA -0.151 4.185 4.340 -0.007 0.000 0.198 346 Q C 2.162 178.096 176.000 -0.110 0.000 0.969 346 Q CA 1.312 57.019 55.803 -0.160 0.000 0.838 346 Q CB -0.138 28.482 28.738 -0.196 0.000 0.900 346 Q HN 0.849 nan 8.270 nan 0.000 0.436 347 E N 0.647 120.794 120.200 -0.088 0.000 2.077 347 E HA -0.220 4.126 4.350 -0.007 0.000 0.193 347 E C 1.983 178.549 176.600 -0.056 0.000 0.989 347 E CA 0.725 57.093 56.400 -0.053 0.000 0.800 347 E CB 0.040 29.729 29.700 -0.018 0.000 0.746 347 E HN 0.167 nan 8.360 nan 0.000 0.452 348 L N 1.800 122.981 121.223 -0.069 0.000 2.046 348 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 348 L C 2.310 179.091 176.870 -0.149 0.000 1.077 348 L CA 1.947 56.732 54.840 -0.093 0.000 0.747 348 L CB -0.577 41.420 42.059 -0.104 0.000 0.896 348 L HN 0.179 nan 8.230 nan 0.000 0.432 349 E N 0.116 120.227 120.200 -0.149 0.000 2.058 349 E HA -0.287 4.059 4.350 -0.007 0.000 0.194 349 E C 1.950 178.475 176.600 -0.125 0.000 0.997 349 E CA 1.797 58.096 56.400 -0.168 0.000 0.801 349 E CB -0.123 29.513 29.700 -0.106 0.000 0.746 349 E HN 0.838 nan 8.360 nan 0.000 0.450 350 E N 0.195 120.348 120.200 -0.078 0.000 2.077 350 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 350 E C 2.256 178.833 176.600 -0.039 0.000 0.989 350 E CA 0.789 57.163 56.400 -0.043 0.000 0.800 350 E CB -0.396 29.285 29.700 -0.032 0.000 0.746 350 E HN 0.139 nan 8.360 nan 0.000 0.452 351 R N 0.467 120.936 120.500 -0.051 0.000 2.092 351 R HA -0.003 4.332 4.340 -0.007 0.000 0.231 351 R C 2.582 178.861 176.300 -0.034 0.000 1.119 351 R CA 1.279 57.362 56.100 -0.028 0.000 0.970 351 R CB -0.295 29.997 30.300 -0.014 0.000 0.864 351 R HN 0.226 nan 8.270 nan 0.000 0.440 352 L N -0.306 120.836 121.223 -0.135 0.000 2.056 352 L HA -0.147 4.189 4.340 -0.007 0.000 0.207 352 L C 2.300 179.154 176.870 -0.028 0.000 1.078 352 L CA 1.315 56.017 54.840 -0.231 0.000 0.749 352 L CB -0.483 41.059 42.059 -0.862 0.000 0.901 352 L HN 0.202 nan 8.230 nan 0.000 0.433 353 T N -0.569 113.986 114.554 0.001 0.000 2.746 353 T HA -0.254 4.091 4.350 -0.007 0.000 0.267 353 T C 1.884 176.665 174.700 0.135 0.000 1.039 353 T CA 1.670 63.881 62.100 0.185 0.000 1.142 353 T CB -0.093 68.853 68.868 0.130 0.000 0.866 353 T HN 0.253 nan 8.240 nan 0.000 0.444 354 K N 0.982 121.426 120.400 0.074 0.000 2.057 354 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 354 K C 2.047 178.691 176.600 0.073 0.000 1.050 354 K CA 1.862 58.185 56.287 0.059 0.000 0.935 354 K CB -0.241 32.278 32.500 0.032 0.000 0.715 354 K HN 0.274 nan 8.250 nan 0.000 0.439 355 D N 0.096 120.548 120.400 0.087 0.000 2.123 355 D HA -0.203 4.432 4.640 -0.007 0.000 0.196 355 D C 2.127 178.500 176.300 0.122 0.000 0.992 355 D CA 1.281 55.335 54.000 0.089 0.000 0.833 355 D CB 0.054 40.921 40.800 0.112 0.000 0.954 355 D HN 0.213 nan 8.370 nan 0.000 0.455 356 R N -0.128 120.493 120.500 0.202 0.000 2.081 356 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 356 R C 1.914 178.278 176.300 0.106 0.000 1.131 356 R CA 1.429 57.643 56.100 0.190 0.000 0.960 356 R CB -0.100 30.348 30.300 0.246 0.000 0.856 356 R HN 0.200 nan 8.270 nan 0.000 0.436 357 N N 0.675 119.432 118.700 0.094 0.000 2.188 357 N HA -0.134 4.602 4.740 -0.007 0.000 0.184 357 N C 0.979 176.516 175.510 0.045 0.000 1.018 357 N CA 1.389 54.474 53.050 0.060 0.000 0.858 357 N CB -0.188 38.331 38.487 0.054 0.000 0.989 357 N HN 0.288 nan 8.380 nan 0.000 0.426 358 D N 0.323 120.750 120.400 0.044 0.000 2.183 358 D HA 0.031 4.666 4.640 -0.007 0.000 0.205 358 D C 0.718 177.032 176.300 0.022 0.000 0.962 358 D CA 0.835 54.853 54.000 0.029 0.000 0.849 358 D CB -0.075 40.740 40.800 0.024 0.000 0.978 358 D HN 0.202 nan 8.370 nan 0.000 0.488 359 N N 0.849 119.564 118.700 0.024 0.000 2.200 359 N HA -0.009 4.727 4.740 -0.007 0.000 0.224 359 N C -0.756 174.767 175.510 0.021 0.000 1.179 359 N CA 0.014 53.068 53.050 0.006 0.000 0.877 359 N CB 0.981 39.450 38.487 -0.031 0.000 1.072 359 N HN -0.018 nan 8.380 nan 0.000 0.519 360 D N 1.471 121.895 120.400 0.040 0.000 2.689 360 D HA -0.197 4.439 4.640 -0.007 0.000 0.237 360 D C 0.039 176.376 176.300 0.061 0.000 1.148 360 D CA 0.912 54.938 54.000 0.043 0.000 0.656 360 D CB -0.841 39.976 40.800 0.029 0.000 1.050 360 D HN 0.617 nan 8.370 nan 0.000 0.426 361 R N -2.207 118.355 120.500 0.103 0.000 2.739 361 R HA 0.716 5.052 4.340 -0.007 0.000 0.271 361 R C -0.839 175.632 176.300 0.286 0.000 1.010 361 R CA -1.109 55.096 56.100 0.175 0.000 0.897 361 R CB 1.869 32.269 30.300 0.166 0.000 1.236 361 R HN -0.030 nan 8.270 nan 0.000 0.466 362 V N -1.410 118.681 119.914 0.295 0.000 2.638 362 V HA 0.870 4.986 4.120 -0.007 0.000 0.306 362 V C 0.095 176.253 176.094 0.107 0.000 1.052 362 V CA -0.819 61.615 62.300 0.223 0.000 0.885 362 V CB 1.473 33.269 31.823 -0.044 0.000 0.999 362 V HN 1.068 nan 8.190 nan 0.000 0.424 363 A N 3.234 126.000 122.820 -0.090 0.000 2.425 363 A HA 0.608 4.924 4.320 -0.007 0.000 0.249 363 A C 1.142 178.602 177.584 -0.206 0.000 1.084 363 A CA 0.395 52.059 52.037 -0.623 0.000 0.781 363 A CB 0.624 19.158 19.000 -0.777 0.000 1.019 363 A HN 1.819 nan 8.150 nan 0.000 0.490 364 T N -1.093 113.334 114.554 -0.211 0.000 3.003 364 T HA 0.281 4.627 4.350 -0.007 0.000 0.261 364 T C 0.305 174.953 174.700 -0.088 0.000 1.003 364 T CA 0.349 62.390 62.100 -0.099 0.000 0.917 364 T CB -0.138 68.691 68.868 -0.066 0.000 1.084 364 T HN 0.758 nan 8.240 nan 0.000 0.522 365 Q N 0.536 120.261 119.800 -0.124 0.000 2.359 365 Q HA 0.656 4.991 4.340 -0.007 0.000 0.274 365 Q C -2.186 173.748 176.000 -0.111 0.000 1.074 365 Q CA -1.157 54.591 55.803 -0.092 0.000 0.810 365 Q CB 2.207 30.901 28.738 -0.073 0.000 1.342 365 Q HN 0.300 nan 8.270 nan 0.000 0.427 366 L N 4.075 125.246 121.223 -0.086 0.000 2.305 366 L HA 0.574 4.910 4.340 -0.007 0.000 0.284 366 L C -1.627 175.185 176.870 -0.096 0.000 1.013 366 L CA -0.516 54.263 54.840 -0.101 0.000 0.819 366 L CB 1.881 43.891 42.059 -0.081 0.000 1.227 366 L HN 0.521 nan 8.230 nan 0.000 0.417 367 V N 5.878 125.711 119.914 -0.136 0.000 2.394 367 V HA 0.510 4.626 4.120 -0.007 0.000 0.282 367 V C -0.388 175.605 176.094 -0.168 0.000 1.031 367 V CA -0.611 61.613 62.300 -0.127 0.000 0.881 367 V CB 1.707 33.456 31.823 -0.122 0.000 0.982 367 V HN 0.523 nan 8.190 nan 0.000 0.451 368 V N 4.007 123.873 119.914 -0.080 0.000 2.409 368 V HA 0.567 4.682 4.120 -0.007 0.000 0.291 368 V C 0.030 176.141 176.094 0.028 0.000 1.020 368 V CA -0.196 62.078 62.300 -0.045 0.000 0.848 368 V CB 1.675 33.496 31.823 -0.002 0.000 0.990 368 V HN 0.851 nan 8.190 nan 0.000 0.430 369 S N 5.463 121.216 115.700 0.088 0.000 2.536 369 S HA 0.898 5.364 4.470 -0.007 0.000 0.298 369 S C -0.705 174.001 174.600 0.177 0.000 1.083 369 S CA -0.574 57.732 58.200 0.177 0.000 0.995 369 S CB 1.290 64.698 63.200 0.348 0.000 1.058 369 S HN 0.757 nan 8.310 nan 0.000 0.488 370 I N 0.819 121.471 120.570 0.136 0.000 3.095 370 I HA 0.722 4.888 4.170 -0.007 0.000 0.310 370 I C -1.050 175.124 176.117 0.095 0.000 1.196 370 I CA -1.245 60.126 61.300 0.118 0.000 0.985 370 I CB 2.259 40.322 38.000 0.105 0.000 1.250 370 I HN 0.639 nan 8.210 nan 0.000 0.446 371 R N 2.525 123.076 120.500 0.084 0.000 2.621 371 R HA 0.750 5.085 4.340 -0.007 0.000 0.292 371 R C -1.438 174.904 176.300 0.070 0.000 0.969 371 R CA -0.691 55.448 56.100 0.064 0.000 0.887 371 R CB 2.352 32.676 30.300 0.040 0.000 1.180 371 R HN 0.738 nan 8.270 nan 0.000 0.450 372 V N 1.016 120.971 119.914 0.068 0.000 2.547 372 V HA 0.398 4.514 4.120 -0.007 0.000 0.299 372 V C -0.058 176.068 176.094 0.053 0.000 1.040 372 V CA -0.943 61.403 62.300 0.077 0.000 0.913 372 V CB 1.541 33.419 31.823 0.090 0.000 0.992 372 V HN 0.887 nan 8.190 nan 0.000 0.449 373 Q N 2.369 122.201 119.800 0.052 0.000 2.283 373 Q HA 0.362 4.698 4.340 -0.007 0.000 0.301 373 Q C 1.189 177.206 176.000 0.029 0.000 1.063 373 Q CA 1.373 57.196 55.803 0.033 0.000 0.952 373 Q CB 0.361 29.118 28.738 0.032 0.000 1.166 373 Q HN 1.888 nan 8.270 nan 0.000 0.381 374 G N 3.332 112.143 108.800 0.018 0.000 2.194 374 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.236 374 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.236 374 G C -0.342 174.567 174.900 0.014 0.000 0.987 374 G CA 0.092 45.201 45.100 0.015 0.000 0.635 374 G HN 0.726 nan 8.290 nan 0.000 0.520 375 D N 0.554 120.963 120.400 0.016 0.000 2.232 375 D HA 0.657 5.292 4.640 -0.007 0.000 0.242 375 D C 1.344 177.648 176.300 0.006 0.000 1.093 375 D CA 0.590 54.599 54.000 0.014 0.000 0.845 375 D CB 1.290 42.103 40.800 0.021 0.000 1.124 375 D HN 0.371 nan 8.370 nan 0.000 0.467 376 K N 3.931 124.332 120.400 0.003 0.000 2.217 376 K HA -0.016 4.300 4.320 -0.007 0.000 0.202 376 K C 1.266 177.862 176.600 -0.007 0.000 1.051 376 K CA 0.733 57.019 56.287 -0.003 0.000 0.952 376 K CB -0.430 32.069 32.500 -0.002 0.000 0.736 376 K HN 0.504 nan 8.250 nan 0.000 0.453 377 R N -0.597 119.901 120.500 -0.004 0.000 2.679 377 R HA 0.309 4.644 4.340 -0.007 0.000 0.269 377 R C 1.309 177.601 176.300 -0.013 0.000 1.076 377 R CA -0.270 55.826 56.100 -0.007 0.000 1.160 377 R CB 0.394 30.695 30.300 0.000 0.000 1.054 377 R HN 0.205 nan 8.270 nan 0.000 0.507 378 L N 0.688 121.897 121.223 -0.023 0.000 2.042 378 L HA -0.117 4.219 4.340 -0.007 0.000 0.210 378 L C 0.628 177.484 176.870 -0.024 0.000 1.076 378 L CA 1.848 56.665 54.840 -0.038 0.000 0.749 378 L CB -0.017 42.010 42.059 -0.053 0.000 0.893 378 L HN 0.547 nan 8.230 nan 0.000 0.432 379 S N -2.564 113.135 115.700 -0.001 0.000 2.521 379 S HA 0.394 4.859 4.470 -0.007 0.000 0.295 379 S C 0.697 175.316 174.600 0.033 0.000 1.098 379 S CA -0.284 57.931 58.200 0.026 0.000 0.999 379 S CB 1.803 65.030 63.200 0.046 0.000 1.034 379 S HN 0.196 nan 8.310 nan 0.000 0.483 380 S N 2.872 118.599 115.700 0.045 0.000 2.441 380 S HA 0.328 4.793 4.470 -0.007 0.000 0.224 380 S C -0.098 174.532 174.600 0.050 0.000 1.043 380 S CA 0.137 58.364 58.200 0.045 0.000 0.948 380 S CB -0.188 63.044 63.200 0.053 0.000 0.810 380 S HN 0.665 nan 8.310 nan 0.000 0.504 381 L N 0.806 122.067 121.223 0.063 0.000 2.506 381 L HA 0.546 4.882 4.340 -0.007 0.000 0.257 381 L C -1.248 175.665 176.870 0.071 0.000 0.964 381 L CA -0.479 54.398 54.840 0.061 0.000 0.836 381 L CB 1.948 44.045 42.059 0.064 0.000 1.384 381 L HN -0.081 nan 8.230 nan 0.000 0.410 382 R N 4.142 124.678 120.500 0.060 0.000 2.532 382 R HA 0.694 5.030 4.340 -0.007 0.000 0.297 382 R C -1.546 174.778 176.300 0.040 0.000 0.984 382 R CA -0.677 55.459 56.100 0.061 0.000 0.884 382 R CB 1.478 31.818 30.300 0.066 0.000 1.182 382 R HN 0.672 nan 8.270 nan 0.000 0.442 383 R N 2.645 123.164 120.500 0.031 0.000 2.698 383 R HA 0.427 4.763 4.340 -0.007 0.000 0.275 383 R C -0.721 175.579 176.300 0.000 0.000 1.001 383 R CA -0.593 55.517 56.100 0.016 0.000 0.896 383 R CB 1.773 32.084 30.300 0.019 0.000 1.218 383 R HN 0.896 nan 8.270 nan 0.000 0.462 384 C N -0.453 118.843 119.300 -0.006 0.000 2.667 384 C HA 0.940 5.396 4.460 -0.007 0.000 0.323 384 C C 0.383 175.361 174.990 -0.020 0.000 1.214 384 C CA -0.848 58.158 59.018 -0.019 0.000 1.721 384 C CB 0.943 28.671 27.740 -0.019 0.000 2.275 384 C HN 1.019 nan 8.230 nan 0.000 0.491 385 C N 1.079 120.362 119.300 -0.028 0.000 3.288 385 C HA 0.902 5.358 4.460 -0.007 0.000 0.318 385 C C 0.267 175.238 174.990 -0.032 0.000 1.356 385 C CA 0.017 59.019 59.018 -0.027 0.000 1.359 385 C CB 0.809 28.534 27.740 -0.025 0.000 1.688 385 C HN 1.969 nan 8.230 nan 0.000 0.467 386 A N 1.050 123.854 122.820 -0.028 0.000 2.462 386 A HA 0.512 4.828 4.320 -0.007 0.000 0.243 386 A C -0.339 177.230 177.584 -0.025 0.000 1.076 386 A CA -0.207 51.813 52.037 -0.028 0.000 0.773 386 A CB 0.046 19.032 19.000 -0.022 0.000 1.010 386 A HN 1.375 nan 8.150 nan 0.000 0.493 387 L N 3.772 124.980 121.223 -0.025 0.000 2.371 387 L HA 0.275 4.611 4.340 -0.007 0.000 0.262 387 L C 1.209 178.088 176.870 0.015 0.000 1.054 387 L CA 0.023 54.863 54.840 -0.001 0.000 0.924 387 L CB 0.782 42.835 42.059 -0.011 0.000 1.295 387 L HN 1.034 nan 8.230 nan 0.000 0.441 388 T N -0.150 114.411 114.554 0.011 0.000 3.037 388 T HA 0.226 4.571 4.350 -0.007 0.000 0.252 388 T C 0.780 175.475 174.700 -0.007 0.000 1.073 388 T CA -0.033 62.062 62.100 -0.009 0.000 1.091 388 T CB 0.167 69.028 68.868 -0.012 0.000 0.935 388 T HN 0.444 nan 8.240 nan 0.000 0.488 389 R N -0.272 120.255 120.500 0.046 0.000 2.628 389 R HA 0.388 4.724 4.340 -0.007 0.000 0.288 389 R C -1.258 175.173 176.300 0.219 0.000 0.980 389 R CA -0.779 55.361 56.100 0.067 0.000 0.891 389 R CB 1.634 31.965 30.300 0.052 0.000 1.188 389 R HN 0.252 nan 8.270 nan 0.000 0.450 390 Y N 1.399 121.696 120.300 -0.005 0.000 2.851 390 Y HA 0.045 4.591 4.550 -0.007 0.000 0.369 390 Y C -0.117 175.784 175.900 0.002 0.000 1.226 390 Y CA -0.339 57.758 58.100 -0.005 0.000 1.949 390 Y CB 0.288 38.750 38.460 0.003 0.000 2.059 390 Y HN 0.565 nan 8.280 nan 0.000 0.420 391 D N 0.153 120.637 120.400 0.140 0.000 2.593 391 D HA 0.412 5.048 4.640 -0.007 0.000 0.251 391 D C 0.520 176.840 176.300 0.033 0.000 1.140 391 D CA -0.180 53.873 54.000 0.088 0.000 0.855 391 D CB 1.541 42.404 40.800 0.106 0.000 1.267 391 D HN 0.337 nan 8.370 nan 0.000 0.532 392 A N 3.525 126.322 122.820 -0.038 0.000 1.908 392 A HA -0.228 4.088 4.320 -0.007 0.000 0.218 392 A C 1.786 179.292 177.584 -0.130 0.000 1.181 392 A CA 1.307 53.266 52.037 -0.130 0.000 0.627 392 A CB -0.663 18.196 19.000 -0.235 0.000 0.818 392 A HN 0.788 nan 8.150 nan 0.000 0.445 393 H N -0.401 118.670 119.070 0.001 0.000 2.352 393 H HA -0.135 4.417 4.556 -0.007 0.000 0.299 393 H C 2.128 177.494 175.328 0.062 0.000 1.097 393 H CA 1.887 57.945 56.048 0.016 0.000 1.311 393 H CB -0.140 29.630 29.762 0.013 0.000 1.377 393 H HN 0.675 nan 8.280 nan 0.000 0.504 394 K N 0.672 121.175 120.400 0.172 0.000 2.025 394 K HA -0.080 4.235 4.320 -0.007 0.000 0.207 394 K C 2.300 178.952 176.600 0.088 0.000 1.049 394 K CA 0.968 57.334 56.287 0.132 0.000 0.933 394 K CB 0.032 32.586 32.500 0.090 0.000 0.714 394 K HN 0.100 nan 8.250 nan 0.000 0.438 395 M N 1.141 120.771 119.600 0.050 0.000 2.159 395 M HA -0.156 4.320 4.480 -0.007 0.000 0.263 395 M C 2.386 178.710 176.300 0.039 0.000 1.063 395 M CA 1.972 57.284 55.300 0.020 0.000 1.110 395 M CB -0.300 32.289 32.600 -0.018 0.000 1.374 395 M HN 0.321 nan 8.290 nan 0.000 0.411 396 S N -0.669 115.057 115.700 0.043 0.000 2.368 396 S HA -0.223 4.243 4.470 -0.007 0.000 0.224 396 S C 1.823 176.527 174.600 0.173 0.000 1.029 396 S CA 1.555 59.792 58.200 0.061 0.000 0.988 396 S CB -0.770 62.423 63.200 -0.011 0.000 0.838 396 S HN 0.510 nan 8.310 nan 0.000 0.462 397 H N 2.354 121.469 119.070 0.074 0.000 2.357 397 H HA 0.028 4.580 4.556 -0.007 0.000 0.301 397 H C 1.446 176.868 175.328 0.157 0.000 1.082 397 H CA 1.831 57.953 56.048 0.122 0.000 1.342 397 H CB -0.891 28.930 29.762 0.097 0.000 1.389 397 H HN 0.320 nan 8.280 nan 0.000 0.511 398 D N 0.333 120.748 120.400 0.025 0.000 2.123 398 D HA -0.110 4.526 4.640 -0.007 0.000 0.196 398 D C 2.231 178.561 176.300 0.049 0.000 0.992 398 D CA 1.470 55.440 54.000 -0.051 0.000 0.833 398 D CB -0.591 40.183 40.800 -0.043 0.000 0.954 398 D HN 0.513 nan 8.370 nan 0.000 0.455 399 A N 0.199 123.079 122.820 0.099 0.000 1.902 399 A HA -0.165 4.151 4.320 -0.007 0.000 0.217 399 A C 2.171 179.870 177.584 0.192 0.000 1.181 399 A CA 0.988 53.092 52.037 0.111 0.000 0.623 399 A CB -1.049 18.009 19.000 0.096 0.000 0.818 399 A HN 0.273 nan 8.150 nan 0.000 0.443 400 F N 1.078 121.093 119.950 0.108 0.000 2.075 400 F HA -0.192 4.330 4.527 -0.007 0.000 0.297 400 F C 2.624 178.529 175.800 0.174 0.000 1.113 400 F CA 2.183 60.277 58.000 0.157 0.000 1.218 400 F CB -0.372 38.749 39.000 0.201 0.000 0.984 400 F HN 0.230 nan 8.300 nan 0.000 0.472 401 T N -0.050 114.629 114.554 0.208 0.000 2.685 401 T HA -0.240 4.106 4.350 -0.007 0.000 0.268 401 T C 1.985 176.676 174.700 -0.014 0.000 1.034 401 T CA 1.731 63.866 62.100 0.058 0.000 1.149 401 T CB -0.727 68.156 68.868 0.025 0.000 0.860 401 T HN 0.139 nan 8.240 nan 0.000 0.449 402 V N 1.654 121.576 119.914 0.014 0.000 2.626 402 V HA -0.028 4.088 4.120 -0.007 0.000 0.252 402 V C 1.983 178.083 176.094 0.010 0.000 1.067 402 V CA 1.471 63.775 62.300 0.008 0.000 1.081 402 V CB -0.601 31.233 31.823 0.017 0.000 0.686 402 V HN 0.686 nan 8.190 nan 0.000 0.468 403 I N -4.346 116.233 120.570 0.015 0.000 3.974 403 I HA 0.281 4.447 4.170 -0.007 0.000 0.334 403 I C 1.672 177.830 176.117 0.069 0.000 1.437 403 I CA 0.247 61.588 61.300 0.068 0.000 1.113 403 I CB -0.230 37.849 38.000 0.131 0.000 1.063 403 I HN -0.072 nan 8.210 nan 0.000 0.400 404 K N 2.166 122.502 120.400 -0.107 0.000 2.209 404 K HA -0.167 4.148 4.320 -0.007 0.000 0.204 404 K C 1.757 178.248 176.600 -0.181 0.000 1.048 404 K CA 1.992 58.147 56.287 -0.219 0.000 0.940 404 K CB -0.283 32.058 32.500 -0.264 0.000 0.729 404 K HN 0.712 nan 8.250 nan 0.000 0.451 405 N N 0.098 118.741 118.700 -0.095 0.000 2.244 405 N HA -0.167 4.569 4.740 -0.007 0.000 0.183 405 N C 1.565 177.017 175.510 -0.098 0.000 1.016 405 N CA 1.178 54.175 53.050 -0.088 0.000 0.866 405 N CB -0.075 38.386 38.487 -0.044 0.000 0.980 405 N HN -0.024 nan 8.380 nan 0.000 0.430 406 M N 0.158 119.731 119.600 -0.046 0.000 2.229 406 M HA 0.021 4.497 4.480 -0.007 0.000 0.264 406 M C 0.602 176.801 176.300 -0.168 0.000 1.063 406 M CA 0.485 55.772 55.300 -0.022 0.000 1.114 406 M CB -1.784 30.892 32.600 0.126 0.000 1.387 406 M HN 0.270 nan 8.290 nan 0.000 0.420 407 N N 1.730 120.158 118.700 -0.453 0.000 2.454 407 N HA 0.007 4.743 4.740 -0.007 0.000 0.254 407 N C -1.022 174.189 175.510 -0.499 0.000 1.228 407 N CA 0.642 53.146 53.050 -0.909 0.000 0.900 407 N CB 0.687 38.111 38.487 -1.770 0.000 1.089 407 N HN 0.027 nan 8.380 nan 0.000 0.449 408 T N 1.436 115.746 114.554 -0.406 0.000 2.895 408 T HA 0.256 4.602 4.350 -0.007 0.000 0.283 408 T C 0.109 174.685 174.700 -0.207 0.000 1.014 408 T CA -0.612 61.348 62.100 -0.234 0.000 1.037 408 T CB 0.938 69.720 68.868 -0.143 0.000 1.006 408 T HN 0.578 nan 8.240 nan 0.000 0.468 409 S N 1.410 117.024 115.700 -0.143 0.000 2.576 409 S HA 0.628 5.094 4.470 -0.007 0.000 0.272 409 S C 0.419 174.977 174.600 -0.071 0.000 1.352 409 S CA 0.362 58.499 58.200 -0.104 0.000 1.021 409 S CB -0.043 63.112 63.200 -0.074 0.000 0.887 409 S HN 1.158 nan 8.310 nan 0.000 0.542 414 E N 0.759 121.019 120.200 0.101 0.000 2.318 414 E HA 0.409 4.755 4.350 -0.007 0.000 0.265 414 E C -0.923 175.775 176.600 0.162 0.000 1.069 414 E CA -0.555 55.919 56.400 0.124 0.000 0.893 414 E CB 1.111 30.850 29.700 0.065 0.000 1.076 414 E HN 0.448 nan 8.360 nan 0.000 0.414 415 W N 1.802 123.123 121.300 0.035 0.000 2.683 415 W HA 0.334 4.990 4.660 -0.007 0.000 0.329 415 W C -0.910 175.618 176.519 0.016 0.000 1.037 415 W CA -0.470 56.895 57.345 0.034 0.000 1.232 415 W CB 1.384 30.874 29.460 0.050 0.000 1.390 415 W HN 0.441 nan 8.180 nan 0.000 0.465 416 S N 6.805 122.458 115.700 -0.078 0.000 2.535 416 S HA 0.588 5.053 4.470 -0.007 0.000 0.272 416 S C -3.009 171.571 174.600 -0.033 0.000 1.149 416 S CA -1.165 57.065 58.200 0.050 0.000 0.888 416 S CB 2.472 65.682 63.200 0.017 0.000 1.110 416 S HN 0.257 nan 8.310 nan 0.000 0.463 417 P HA 0.346 nan 4.420 nan 0.000 0.272 417 P C -2.677 174.770 177.300 0.244 0.000 1.240 417 P CA -1.207 61.962 63.100 0.115 0.000 0.791 417 P CB -0.812 30.937 31.700 0.082 0.000 0.978 418 P HA 0.175 nan 4.420 nan 0.000 0.272 418 P C -0.398 176.959 177.300 0.096 0.000 1.223 418 P CA 0.145 63.343 63.100 0.164 0.000 0.784 418 P CB 0.590 32.335 31.700 0.076 0.000 0.923 419 L N 2.246 123.459 121.223 -0.017 0.000 2.276 419 L HA 0.249 4.585 4.340 -0.007 0.000 0.286 419 L C 1.700 178.563 176.870 -0.012 0.000 1.061 419 L CA -0.228 54.585 54.840 -0.044 0.000 0.807 419 L CB 0.824 42.766 42.059 -0.195 0.000 1.177 419 L HN 0.448 nan 8.230 nan 0.000 0.429 420 T N -0.524 114.070 114.554 0.066 0.000 3.060 420 T HA 0.225 4.570 4.350 -0.007 0.000 0.249 420 T C 0.393 175.201 174.700 0.179 0.000 1.079 420 T CA 0.009 62.172 62.100 0.104 0.000 1.013 420 T CB 0.480 69.370 68.868 0.036 0.000 0.975 420 T HN 0.438 nan 8.240 nan 0.000 0.518 421 M N 0.956 120.682 119.600 0.210 0.000 2.490 421 M HA 0.478 4.954 4.480 -0.007 0.000 0.286 421 M C -2.551 173.885 176.300 0.227 0.000 1.185 421 M CA -0.849 54.554 55.300 0.173 0.000 0.912 421 M CB 2.252 34.871 32.600 0.031 0.000 1.744 421 M HN 0.099 nan 8.290 nan 0.000 0.494 422 L N 4.142 125.526 121.223 0.267 0.000 2.408 422 L HA 0.671 5.007 4.340 -0.007 0.000 0.268 422 L C -1.545 175.495 176.870 0.283 0.000 0.986 422 L CA -0.626 54.373 54.840 0.265 0.000 0.820 422 L CB 2.566 44.823 42.059 0.330 0.000 1.303 422 L HN 0.774 nan 8.230 nan 0.000 0.411 423 F N 4.278 124.266 119.950 0.063 0.000 2.607 423 F HA 0.558 5.080 4.527 -0.007 0.000 0.322 423 F C -1.608 174.217 175.800 0.041 0.000 1.176 423 F CA -0.682 57.343 58.000 0.042 0.000 0.977 423 F CB 1.317 40.333 39.000 0.026 0.000 1.242 423 F HN 0.235 nan 8.300 nan 0.000 0.465 424 L N 6.856 127.919 121.223 -0.268 0.000 2.322 424 L HA 0.563 4.899 4.340 -0.007 0.000 0.281 424 L C -1.029 175.440 176.870 -0.668 0.000 1.014 424 L CA -0.907 53.696 54.840 -0.396 0.000 0.815 424 L CB 1.750 43.719 42.059 -0.150 0.000 1.247 424 L HN 0.712 nan 8.230 nan 0.000 0.421 425 C N 3.470 122.385 119.300 -0.642 0.000 2.481 425 C HA 0.794 5.250 4.460 -0.007 0.000 0.324 425 C C 0.292 175.136 174.990 -0.243 0.000 1.170 425 C CA -0.499 58.227 59.018 -0.487 0.000 1.361 425 C CB 0.850 28.198 27.740 -0.653 0.000 1.977 425 C HN 0.901 nan 8.230 nan 0.000 0.459 426 A N 4.728 127.457 122.820 -0.151 0.000 2.331 426 A HA 0.817 5.133 4.320 -0.007 0.000 0.283 426 A C 0.411 177.904 177.584 -0.153 0.000 1.142 426 A CA 0.418 52.352 52.037 -0.172 0.000 0.812 426 A CB 0.449 19.337 19.000 -0.187 0.000 1.074 426 A HN 1.413 nan 8.150 nan 0.000 0.497 427 T N -1.112 113.296 114.554 -0.243 0.000 2.754 427 T HA 0.607 4.952 4.350 -0.007 0.000 0.296 427 T C -0.614 173.944 174.700 -0.238 0.000 1.205 427 T CA -0.837 61.174 62.100 -0.148 0.000 1.009 427 T CB 0.792 69.643 68.868 -0.029 0.000 1.368 427 T HN 0.817 nan 8.240 nan 0.000 0.509 428 K N 0.420 120.791 120.400 -0.048 0.000 3.393 428 K HA -0.136 4.180 4.320 -0.007 0.000 0.272 428 K C -0.978 175.591 176.600 -0.051 0.000 1.004 428 K CA 0.135 56.412 56.287 -0.016 0.000 0.764 428 K CB -2.033 30.444 32.500 -0.038 0.000 1.373 428 K HN 0.538 nan 8.250 nan 0.000 0.458 429 F N 1.155 121.129 119.950 0.040 0.000 2.506 429 F HA 0.090 4.613 4.527 -0.007 0.000 0.351 429 F C 1.453 177.274 175.800 0.035 0.000 1.136 429 F CA 0.683 58.711 58.000 0.047 0.000 1.298 429 F CB 1.005 40.035 39.000 0.051 0.000 1.145 429 F HN 0.282 nan 8.300 nan 0.000 0.593 430 S N 1.951 117.780 115.700 0.215 0.000 2.569 430 S HA 0.825 5.290 4.470 -0.007 0.000 0.280 430 S C -0.696 173.974 174.600 0.117 0.000 1.111 430 S CA -0.950 57.326 58.200 0.127 0.000 0.887 430 S CB 1.414 64.652 63.200 0.063 0.000 1.095 430 S HN 0.952 nan 8.310 nan 0.000 0.476 431 A N 2.055 124.923 122.820 0.080 0.000 2.561 431 A HA 0.568 4.883 4.320 -0.007 0.000 0.234 431 A C 0.746 178.357 177.584 0.047 0.000 1.055 431 A CA 0.433 52.507 52.037 0.061 0.000 0.756 431 A CB -0.689 18.335 19.000 0.041 0.000 0.986 431 A HN 2.005 nan 8.150 nan 0.000 0.505 432 S N 0.000 115.725 115.700 0.042 0.000 2.498 432 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 432 S CA 0.000 58.213 58.200 0.022 0.000 1.107 432 S CB 0.000 63.211 63.200 0.018 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517