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 3erg_1_B DATA FIRST_RESID 19 DATA SEQUENCE MIIYDTPAGP YPARVRIALA EKNMLSSVQF VRINLWKGEH KKPEFLAKNY DATA SEQUENCE SGTVPVLELD DGTLIAECTA ITEYIDALDG TPTLTGKTPL EKGVIHMMNK DATA SEQUENCE RAELELLDPV SVYFHHATPG LGPEVELYQN KEWGLRQRDK ALHGMHYFDT DATA SEQUENCE VLRERPYVAG DSFSMADITV IAGLIFAAIV KLQVPEECEA LRAWYKRMQQ DATA SEQUENCE RPSVKKLL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.203 176.300 -0.162 0.000 1.140 19 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 19 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 20 I N 2.544 123.005 120.570 -0.182 0.000 2.569 20 I HA 0.606 4.779 4.170 0.006 0.000 0.296 20 I C -0.997 174.934 176.117 -0.311 0.000 1.028 20 I CA -0.752 60.373 61.300 -0.293 0.000 1.082 20 I CB 2.076 39.899 38.000 -0.295 0.000 1.264 20 I HN 0.449 nan 8.210 nan 0.000 0.429 21 I N 5.473 125.792 120.570 -0.419 0.000 2.545 21 I HA 0.307 4.481 4.170 0.006 0.000 0.292 21 I C -1.237 174.761 176.117 -0.198 0.000 1.040 21 I CA -0.664 60.507 61.300 -0.215 0.000 1.068 21 I CB 1.887 39.783 38.000 -0.173 0.000 1.251 21 I HN 0.423 nan 8.210 nan 0.000 0.424 22 Y N 4.698 125.089 120.300 0.151 0.000 2.353 22 Y HA 0.410 4.967 4.550 0.011 0.000 0.340 22 Y C 0.149 176.178 175.900 0.215 0.000 0.972 22 Y CA -0.439 57.790 58.100 0.215 0.000 1.157 22 Y CB 0.965 39.630 38.460 0.341 0.000 1.157 22 Y HN 0.593 nan 8.280 nan 0.000 0.495 23 D N -0.271 120.296 120.400 0.278 0.000 2.838 23 D HA 0.292 4.936 4.640 0.006 0.000 0.334 23 D C -1.283 175.056 176.300 0.066 0.000 1.315 23 D CA -0.797 53.304 54.000 0.168 0.000 0.917 23 D CB 1.586 42.498 40.800 0.187 0.000 1.435 23 D HN 0.264 nan 8.370 nan 0.000 0.517 24 T N -0.615 113.939 114.554 -0.000 0.000 2.807 24 T HA 0.554 4.908 4.350 0.006 0.000 0.279 24 T C -2.039 172.626 174.700 -0.059 0.000 0.993 24 T CA -1.890 60.187 62.100 -0.038 0.000 0.970 24 T CB 1.357 70.175 68.868 -0.085 0.000 0.950 24 T HN 0.111 nan 8.240 nan 0.000 0.441 25 P HA 0.120 nan 4.420 nan 0.000 0.220 25 P C 0.516 177.746 177.300 -0.117 0.000 1.148 25 P CA 0.486 63.502 63.100 -0.141 0.000 0.803 25 P CB 0.215 31.828 31.700 -0.146 0.000 0.782 26 A N -0.667 122.102 122.820 -0.084 0.000 2.545 26 A HA 0.486 4.809 4.320 0.006 0.000 0.277 26 A C 1.057 178.564 177.584 -0.128 0.000 1.301 26 A CA -0.161 51.824 52.037 -0.087 0.000 0.935 26 A CB -0.748 18.220 19.000 -0.054 0.000 1.093 26 A HN 0.190 nan 8.150 nan 0.000 0.519 27 G N 0.241 108.961 108.800 -0.133 0.000 2.390 27 G HA2 0.447 4.411 3.960 0.006 0.000 0.270 27 G HA3 0.447 4.411 3.960 0.006 0.000 0.270 27 G C -1.558 173.228 174.900 -0.189 0.000 1.211 27 G CA -1.066 43.918 45.100 -0.193 0.000 0.842 27 G HN 0.073 nan 8.290 nan 0.000 0.519 28 P HA -0.125 nan 4.420 nan 0.000 0.216 28 P C 0.894 178.107 177.300 -0.146 0.000 1.150 28 P CA 1.105 64.031 63.100 -0.290 0.000 0.837 28 P CB 0.123 31.508 31.700 -0.526 0.000 0.786 29 Y N -0.930 119.342 120.300 -0.046 0.000 2.184 29 Y HA -0.047 4.506 4.550 0.005 0.000 0.290 29 Y C -0.325 175.595 175.900 0.034 0.000 1.129 29 Y CA 1.471 59.595 58.100 0.040 0.000 1.144 29 Y CB -2.201 36.309 38.460 0.082 0.000 0.995 29 Y HN 0.083 nan 8.280 nan 0.000 0.513 30 P HA -0.250 nan 4.420 nan 0.000 0.217 30 P C 1.359 178.703 177.300 0.074 0.000 1.148 30 P CA 2.253 65.421 63.100 0.113 0.000 0.828 30 P CB -0.156 31.575 31.700 0.052 0.000 0.783 31 A N 0.181 123.016 122.820 0.026 0.000 1.892 31 A HA -0.278 4.045 4.320 0.006 0.000 0.218 31 A C 2.213 179.831 177.584 0.057 0.000 1.188 31 A CA 1.895 53.941 52.037 0.015 0.000 0.631 31 A CB -1.194 17.798 19.000 -0.013 0.000 0.822 31 A HN 0.115 nan 8.150 nan 0.000 0.447 32 R N -0.936 119.605 120.500 0.068 0.000 2.117 32 R HA -0.126 4.218 4.340 0.006 0.000 0.243 32 R C 1.947 178.315 176.300 0.113 0.000 1.143 32 R CA 1.593 57.745 56.100 0.087 0.000 0.968 32 R CB -0.589 29.765 30.300 0.090 0.000 0.863 32 R HN 0.417 nan 8.270 nan 0.000 0.444 33 V N 0.481 120.474 119.914 0.132 0.000 2.446 33 V HA -0.132 3.991 4.120 0.006 0.000 0.244 33 V C 2.232 178.422 176.094 0.161 0.000 1.039 33 V CA 1.390 63.782 62.300 0.153 0.000 1.045 33 V CB -0.350 31.580 31.823 0.178 0.000 0.681 33 V HN 0.251 nan 8.190 nan 0.000 0.459 34 R N -0.122 120.467 120.500 0.148 0.000 2.083 34 R HA -0.129 4.215 4.340 0.006 0.000 0.237 34 R C 2.230 178.590 176.300 0.099 0.000 1.137 34 R CA 1.793 57.971 56.100 0.129 0.000 0.951 34 R CB -0.490 29.822 30.300 0.020 0.000 0.851 34 R HN 0.415 nan 8.270 nan 0.000 0.434 35 I N 0.669 121.292 120.570 0.087 0.000 2.163 35 I HA -0.325 3.849 4.170 0.006 0.000 0.243 35 I C 2.631 178.821 176.117 0.121 0.000 1.085 35 I CA 1.519 62.877 61.300 0.098 0.000 1.347 35 I CB -0.442 37.636 38.000 0.131 0.000 1.044 35 I HN 0.232 nan 8.210 nan 0.000 0.408 36 A N 0.613 123.513 122.820 0.134 0.000 1.933 36 A HA -0.169 4.154 4.320 0.006 0.000 0.218 36 A C 2.313 179.963 177.584 0.109 0.000 1.175 36 A CA 1.444 53.560 52.037 0.130 0.000 0.628 36 A CB -0.825 18.248 19.000 0.121 0.000 0.814 36 A HN 0.390 nan 8.150 nan 0.000 0.444 37 L N -0.917 120.376 121.223 0.117 0.000 2.017 37 L HA -0.206 4.137 4.340 0.006 0.000 0.208 37 L C 3.150 180.070 176.870 0.084 0.000 1.073 37 L CA 1.169 56.076 54.840 0.110 0.000 0.745 37 L CB -0.563 41.588 42.059 0.154 0.000 0.894 37 L HN 0.444 nan 8.230 nan 0.000 0.432 38 A N -0.230 122.635 122.820 0.076 0.000 1.902 38 A HA -0.273 4.050 4.320 0.006 0.000 0.217 38 A C 2.160 179.757 177.584 0.023 0.000 1.181 38 A CA 1.986 54.048 52.037 0.041 0.000 0.623 38 A CB -0.515 18.498 19.000 0.022 0.000 0.818 38 A HN 0.405 nan 8.150 nan 0.000 0.443 39 E N -0.135 120.086 120.200 0.034 0.000 2.204 39 E HA -0.121 4.233 4.350 0.006 0.000 0.195 39 E C 1.383 177.999 176.600 0.027 0.000 0.990 39 E CA 1.111 57.523 56.400 0.021 0.000 0.821 39 E CB 0.059 29.804 29.700 0.075 0.000 0.750 39 E HN 0.330 nan 8.360 nan 0.000 0.477 40 K N 0.551 120.975 120.400 0.040 0.000 2.404 40 K HA 0.106 4.430 4.320 0.006 0.000 0.194 40 K C -0.062 176.550 176.600 0.021 0.000 1.023 40 K CA 0.137 56.442 56.287 0.030 0.000 1.094 40 K CB 0.087 32.610 32.500 0.037 0.000 0.841 40 K HN 0.148 nan 8.250 nan 0.000 0.523 41 N N 0.609 119.322 118.700 0.021 0.000 2.735 41 N HA -0.194 4.549 4.740 0.006 0.000 0.248 41 N C 0.223 175.747 175.510 0.024 0.000 1.083 41 N CA 0.885 53.946 53.050 0.017 0.000 0.703 41 N CB -1.448 37.043 38.487 0.007 0.000 1.005 41 N HN 0.329 nan 8.380 nan 0.000 0.550 42 M N -0.706 118.916 119.600 0.037 0.000 2.346 42 M HA 0.138 4.622 4.480 0.006 0.000 0.280 42 M C 1.596 177.924 176.300 0.047 0.000 1.075 42 M CA -0.282 55.041 55.300 0.037 0.000 0.989 42 M CB 0.315 32.941 32.600 0.043 0.000 1.447 42 M HN 0.019 nan 8.290 nan 0.000 0.511 43 L N 0.004 121.267 121.223 0.066 0.000 2.131 43 L HA -0.091 4.252 4.340 0.006 0.000 0.210 43 L C 2.413 179.335 176.870 0.087 0.000 1.092 43 L CA 1.708 56.612 54.840 0.107 0.000 0.759 43 L CB -0.515 41.611 42.059 0.112 0.000 0.903 43 L HN 0.210 nan 8.230 nan 0.000 0.435 44 S N -1.710 114.021 115.700 0.051 0.000 2.399 44 S HA -0.162 4.311 4.470 0.006 0.000 0.231 44 S C 2.107 176.713 174.600 0.009 0.000 1.022 44 S CA 1.411 59.630 58.200 0.033 0.000 0.983 44 S CB -0.181 63.033 63.200 0.023 0.000 0.803 44 S HN 0.574 nan 8.310 nan 0.000 0.480 45 S N 0.151 115.850 115.700 -0.001 0.000 2.474 45 S HA 0.086 4.560 4.470 0.006 0.000 0.235 45 S C 0.379 174.935 174.600 -0.072 0.000 0.997 45 S CA 0.281 58.468 58.200 -0.022 0.000 0.949 45 S CB 0.128 63.324 63.200 -0.006 0.000 0.766 45 S HN 0.288 nan 8.310 nan 0.000 0.517 46 V N 2.096 121.938 119.914 -0.121 0.000 2.435 46 V HA 0.356 4.480 4.120 0.006 0.000 0.290 46 V C -0.044 175.845 176.094 -0.340 0.000 1.030 46 V CA -0.700 61.414 62.300 -0.309 0.000 0.881 46 V CB 1.698 33.189 31.823 -0.552 0.000 0.983 46 V HN 0.200 nan 8.190 nan 0.000 0.445 47 Q N 3.244 122.845 119.800 -0.332 0.000 2.271 47 Q HA 0.484 4.828 4.340 0.006 0.000 0.258 47 Q C -1.543 174.225 176.000 -0.386 0.000 0.936 47 Q CA -0.437 55.219 55.803 -0.245 0.000 0.909 47 Q CB 1.407 30.071 28.738 -0.122 0.000 1.253 47 Q HN 0.619 nan 8.270 nan 0.000 0.440 48 F N 1.823 121.730 119.950 -0.072 0.000 2.385 48 F HA 0.377 4.902 4.527 -0.004 0.000 0.336 48 F C 0.140 175.882 175.800 -0.096 0.000 1.100 48 F CA -0.633 57.317 58.000 -0.084 0.000 1.116 48 F CB 1.341 40.319 39.000 -0.038 0.000 1.166 48 F HN 0.144 nan 8.300 nan 0.000 0.511 49 V N 3.557 123.492 119.914 0.035 0.000 2.495 49 V HA 0.427 4.550 4.120 0.006 0.000 0.298 49 V C -0.051 176.118 176.094 0.125 0.000 1.031 49 V CA -1.188 61.131 62.300 0.031 0.000 0.871 49 V CB 1.715 33.489 31.823 -0.082 0.000 0.988 49 V HN 0.632 nan 8.190 nan 0.000 0.432 50 R N 4.422 124.987 120.500 0.109 0.000 2.347 50 R HA 0.436 4.779 4.340 0.006 0.000 0.304 50 R C -0.878 175.471 176.300 0.081 0.000 1.072 50 R CA -0.243 55.909 56.100 0.086 0.000 0.980 50 R CB 0.570 30.907 30.300 0.062 0.000 0.986 50 R HN 0.474 nan 8.270 nan 0.000 0.448 51 I N 3.131 123.717 120.570 0.027 0.000 2.382 51 I HA 0.125 4.298 4.170 0.006 0.000 0.286 51 I C -0.078 175.993 176.117 -0.078 0.000 1.002 51 I CA -0.844 60.415 61.300 -0.069 0.000 1.135 51 I CB 1.321 39.164 38.000 -0.261 0.000 1.288 51 I HN 0.495 nan 8.210 nan 0.000 0.448 52 N N 6.693 125.374 118.700 -0.031 0.000 2.401 52 N HA 0.229 4.972 4.740 0.006 0.000 0.255 52 N C 0.811 176.297 175.510 -0.040 0.000 1.110 52 N CA -0.113 52.943 53.050 0.010 0.000 0.949 52 N CB 1.195 39.735 38.487 0.088 0.000 1.110 52 N HN 0.545 nan 8.380 nan 0.000 0.490 53 L N 2.381 123.483 121.223 -0.202 0.000 2.179 53 L HA 0.012 4.355 4.340 0.006 0.000 0.208 53 L C 1.352 178.102 176.870 -0.199 0.000 1.096 53 L CA 0.645 55.270 54.840 -0.358 0.000 0.779 53 L CB -0.209 41.435 42.059 -0.691 0.000 0.922 53 L HN 0.564 nan 8.230 nan 0.000 0.443 54 W N 0.749 122.077 121.300 0.046 0.000 2.392 54 W HA -0.114 4.548 4.660 0.004 0.000 0.279 54 W C 2.166 178.722 176.519 0.062 0.000 1.225 54 W CA 0.470 57.853 57.345 0.063 0.000 1.233 54 W CB -0.158 29.327 29.460 0.041 0.000 1.122 54 W HN -0.038 nan 8.180 nan 0.000 0.561 55 K N -0.104 120.436 120.400 0.233 0.000 2.404 55 K HA 0.205 4.529 4.320 0.006 0.000 0.194 55 K C 1.375 178.039 176.600 0.106 0.000 1.023 55 K CA 0.542 56.919 56.287 0.149 0.000 1.094 55 K CB 0.115 32.685 32.500 0.118 0.000 0.841 55 K HN 0.129 nan 8.250 nan 0.000 0.523 56 G N 2.031 110.915 108.800 0.138 0.000 2.179 56 G HA2 -0.313 3.651 3.960 0.006 0.000 0.257 56 G HA3 -0.313 3.651 3.960 0.006 0.000 0.257 56 G C 0.463 175.368 174.900 0.009 0.000 1.010 56 G CA 0.573 45.728 45.100 0.092 0.000 0.736 56 G HN 0.459 nan 8.290 nan 0.000 0.513 57 E N -0.414 119.832 120.200 0.077 0.000 2.204 57 E HA -0.159 4.194 4.350 0.006 0.000 0.195 57 E C 2.203 178.755 176.600 -0.080 0.000 0.990 57 E CA 1.149 57.546 56.400 -0.004 0.000 0.821 57 E CB -0.163 29.525 29.700 -0.019 0.000 0.750 57 E HN 0.913 nan 8.360 nan 0.000 0.477 58 H N -0.268 118.632 119.070 -0.284 0.000 2.495 58 H HA 0.083 4.643 4.556 0.006 0.000 0.287 58 H C 1.044 176.381 175.328 0.014 0.000 1.033 58 H CA 0.653 56.474 56.048 -0.379 0.000 1.307 58 H CB 0.153 29.674 29.762 -0.402 0.000 1.401 58 H HN -0.104 nan 8.280 nan 0.000 0.555 59 K N 1.255 121.325 120.400 -0.550 0.000 2.410 59 K HA 0.241 4.565 4.320 0.006 0.000 0.200 59 K C 0.111 176.621 176.600 -0.150 0.000 1.023 59 K CA -0.059 56.002 56.287 -0.377 0.000 1.149 59 K CB 0.713 32.910 32.500 -0.504 0.000 0.859 59 K HN 0.342 nan 8.250 nan 0.000 0.514 60 K N 0.630 120.995 120.400 -0.057 0.000 2.098 60 K HA 0.187 4.510 4.320 0.006 0.000 0.258 60 K C -1.767 174.849 176.600 0.027 0.000 0.973 60 K CA -2.122 54.160 56.287 -0.009 0.000 0.898 60 K CB 1.153 33.659 32.500 0.011 0.000 1.057 60 K HN -0.300 nan 8.250 nan 0.000 0.447 61 P HA -0.283 nan 4.420 nan 0.000 0.216 61 P C 1.047 178.353 177.300 0.009 0.000 1.150 61 P CA 1.295 64.397 63.100 0.003 0.000 0.843 61 P CB 0.151 31.851 31.700 0.000 0.000 0.787 62 E N -0.585 119.632 120.200 0.029 0.000 2.085 62 E HA -0.230 4.123 4.350 0.006 0.000 0.194 62 E C 1.863 178.476 176.600 0.022 0.000 0.994 62 E CA 1.336 57.753 56.400 0.028 0.000 0.801 62 E CB -1.126 28.606 29.700 0.054 0.000 0.743 62 E HN 0.260 nan 8.360 nan 0.000 0.453 63 F N 1.040 120.945 119.950 -0.075 0.000 2.335 63 F HA 0.118 4.648 4.527 0.005 0.000 0.296 63 F C 2.281 178.027 175.800 -0.090 0.000 1.091 63 F CA 0.472 58.413 58.000 -0.099 0.000 1.399 63 F CB 0.094 39.056 39.000 -0.063 0.000 1.067 63 F HN -0.080 nan 8.300 nan 0.000 0.520 64 L N -0.095 121.107 121.223 -0.036 0.000 2.131 64 L HA -0.172 4.171 4.340 0.006 0.000 0.210 64 L C 2.733 179.526 176.870 -0.128 0.000 1.092 64 L CA 0.939 55.721 54.840 -0.096 0.000 0.759 64 L CB -1.167 40.861 42.059 -0.052 0.000 0.903 64 L HN 0.186 nan 8.230 nan 0.000 0.435 65 A N 0.234 122.982 122.820 -0.121 0.000 1.978 65 A HA -0.218 4.105 4.320 0.006 0.000 0.220 65 A C 2.370 179.833 177.584 -0.200 0.000 1.170 65 A CA 1.690 53.655 52.037 -0.119 0.000 0.636 65 A CB -0.283 18.664 19.000 -0.089 0.000 0.810 65 A HN 0.368 nan 8.150 nan 0.000 0.448 66 K N -1.650 118.526 120.400 -0.374 0.000 2.137 66 K HA -0.015 4.309 4.320 0.006 0.000 0.202 66 K C 0.048 176.386 176.600 -0.436 0.000 1.052 66 K CA 0.834 56.829 56.287 -0.486 0.000 0.961 66 K CB 0.079 32.089 32.500 -0.817 0.000 0.741 66 K HN 0.406 nan 8.250 nan 0.000 0.452 67 N N -0.335 118.073 118.700 -0.486 0.000 2.594 67 N HA -0.009 4.735 4.740 0.006 0.000 0.280 67 N C -0.108 175.332 175.510 -0.116 0.000 1.156 67 N CA -0.374 52.514 53.050 -0.269 0.000 0.831 67 N CB 0.432 38.729 38.487 -0.317 0.000 1.379 67 N HN -0.012 nan 8.380 nan 0.000 0.536 68 Y N 3.030 123.258 120.300 -0.121 0.000 2.181 68 Y HA -0.238 4.315 4.550 0.006 0.000 0.284 68 Y C 1.608 177.487 175.900 -0.036 0.000 1.179 68 Y CA 2.321 60.378 58.100 -0.071 0.000 1.179 68 Y CB -0.056 38.370 38.460 -0.057 0.000 0.973 68 Y HN 0.527 nan 8.280 nan 0.000 0.519 69 S N -0.413 115.235 115.700 -0.088 0.000 2.474 69 S HA 0.055 4.528 4.470 0.006 0.000 0.235 69 S C 1.390 175.934 174.600 -0.093 0.000 0.997 69 S CA 0.913 59.036 58.200 -0.128 0.000 0.949 69 S CB -0.890 62.315 63.200 0.008 0.000 0.766 69 S HN 0.904 nan 8.310 nan 0.000 0.517 70 G N 2.437 111.231 108.800 -0.011 0.000 2.272 70 G HA2 -0.236 3.727 3.960 0.006 0.000 0.280 70 G HA3 -0.236 3.727 3.960 0.006 0.000 0.280 70 G C 0.106 175.177 174.900 0.285 0.000 1.067 70 G CA 0.451 45.638 45.100 0.145 0.000 0.902 70 G HN 0.749 nan 8.290 nan 0.000 0.500 71 T N -3.621 111.104 114.554 0.285 0.000 2.901 71 T HA 0.856 5.210 4.350 0.006 0.000 0.293 71 T C -0.092 174.762 174.700 0.257 0.000 1.084 71 T CA -0.324 61.885 62.100 0.182 0.000 1.008 71 T CB 2.756 71.627 68.868 0.006 0.000 1.170 71 T HN 1.656 nan 8.240 nan 0.000 0.509 72 V N -1.337 118.643 119.914 0.112 0.000 2.815 72 V HA 0.910 5.033 4.120 0.006 0.000 0.314 72 V C -2.787 173.378 176.094 0.118 0.000 1.064 72 V CA -2.620 59.773 62.300 0.155 0.000 0.952 72 V CB 1.313 33.178 31.823 0.070 0.000 1.020 72 V HN 0.942 nan 8.190 nan 0.000 0.439 73 P HA 0.586 nan 4.420 nan 0.000 0.280 73 P C -1.117 176.322 177.300 0.231 0.000 1.272 73 P CA -0.571 62.662 63.100 0.221 0.000 0.819 73 P CB 1.827 33.655 31.700 0.213 0.000 1.122 74 V N 0.844 120.928 119.914 0.283 0.000 2.760 74 V HA 0.306 4.430 4.120 0.006 0.000 0.309 74 V C -0.215 176.015 176.094 0.227 0.000 1.077 74 V CA -0.789 61.639 62.300 0.214 0.000 0.910 74 V CB 1.864 33.774 31.823 0.146 0.000 1.008 74 V HN 0.445 nan 8.190 nan 0.000 0.424 75 L N 3.364 124.654 121.223 0.111 0.000 2.309 75 L HA 0.663 5.006 4.340 0.006 0.000 0.282 75 L C -0.194 176.692 176.870 0.028 0.000 1.036 75 L CA 0.333 55.197 54.840 0.040 0.000 0.806 75 L CB 1.415 43.451 42.059 -0.039 0.000 1.220 75 L HN 0.827 nan 8.230 nan 0.000 0.429 76 E N 4.915 125.134 120.200 0.031 0.000 2.182 76 E HA 0.370 4.724 4.350 0.006 0.000 0.258 76 E C -1.076 175.497 176.600 -0.044 0.000 0.879 76 E CA -0.628 55.791 56.400 0.032 0.000 0.754 76 E CB 0.994 30.802 29.700 0.180 0.000 1.162 76 E HN 0.712 nan 8.360 nan 0.000 0.419 77 L N 3.025 124.200 121.223 -0.080 0.000 2.476 77 L HA 0.047 4.391 4.340 0.006 0.000 0.255 77 L C 1.648 178.501 176.870 -0.029 0.000 1.218 77 L CA -0.091 54.703 54.840 -0.077 0.000 0.819 77 L CB 0.322 42.317 42.059 -0.106 0.000 1.119 77 L HN 0.732 nan 8.230 nan 0.000 0.485 78 D N 0.678 121.072 120.400 -0.010 0.000 2.190 78 D HA -0.206 4.438 4.640 0.006 0.000 0.200 78 D C 1.188 177.490 176.300 0.003 0.000 0.992 78 D CA 1.786 55.785 54.000 -0.001 0.000 0.854 78 D CB 0.204 41.011 40.800 0.010 0.000 0.936 78 D HN 0.727 nan 8.370 nan 0.000 0.462 79 D N -1.316 119.086 120.400 0.003 0.000 2.363 79 D HA 0.042 4.686 4.640 0.006 0.000 0.220 79 D C 1.532 177.831 176.300 -0.002 0.000 0.994 79 D CA 1.078 55.080 54.000 0.003 0.000 0.890 79 D CB -0.139 40.666 40.800 0.007 0.000 0.906 79 D HN 0.291 nan 8.370 nan 0.000 0.530 80 G N -0.701 108.095 108.800 -0.006 0.000 2.176 80 G HA2 -0.255 3.709 3.960 0.006 0.000 0.232 80 G HA3 -0.255 3.709 3.960 0.006 0.000 0.232 80 G C 0.409 175.299 174.900 -0.017 0.000 0.986 80 G CA 0.147 45.245 45.100 -0.003 0.000 0.643 80 G HN 0.449 nan 8.290 nan 0.000 0.522 81 T N 1.666 116.201 114.554 -0.031 0.000 2.934 81 T HA 0.450 4.803 4.350 0.006 0.000 0.306 81 T C 0.565 175.227 174.700 -0.063 0.000 1.042 81 T CA 0.376 62.448 62.100 -0.047 0.000 1.145 81 T CB 1.206 70.040 68.868 -0.057 0.000 0.982 81 T HN 0.373 nan 8.240 nan 0.000 0.544 82 L N 3.859 125.046 121.223 -0.060 0.000 2.307 82 L HA 0.567 4.910 4.340 0.006 0.000 0.284 82 L C -0.155 176.674 176.870 -0.068 0.000 1.023 82 L CA -0.623 54.181 54.840 -0.060 0.000 0.810 82 L CB 1.138 43.154 42.059 -0.071 0.000 1.231 82 L HN 0.547 nan 8.230 nan 0.000 0.423 83 I N 3.057 123.584 120.570 -0.071 0.000 2.411 83 I HA 0.541 4.715 4.170 0.006 0.000 0.284 83 I C 0.116 176.229 176.117 -0.006 0.000 1.012 83 I CA -0.180 61.086 61.300 -0.055 0.000 1.119 83 I CB 1.731 39.662 38.000 -0.115 0.000 1.261 83 I HN 0.669 nan 8.210 nan 0.000 0.448 84 A N 5.125 127.950 122.820 0.008 0.000 2.269 84 A HA 0.863 5.187 4.320 0.006 0.000 0.327 84 A C -0.594 177.025 177.584 0.059 0.000 1.112 84 A CA -0.253 51.805 52.037 0.037 0.000 0.865 84 A CB 0.770 19.780 19.000 0.018 0.000 1.227 84 A HN 0.668 nan 8.150 nan 0.000 0.498 85 E N -1.175 119.071 120.200 0.077 0.000 7.527 85 E HA -0.140 4.214 4.350 0.006 0.000 0.372 85 E C 0.664 177.336 176.600 0.121 0.000 0.613 85 E CA 0.533 56.990 56.400 0.094 0.000 1.157 85 E CB -1.701 28.052 29.700 0.088 0.000 0.937 85 E HN 0.757 nan 8.360 nan 0.000 0.262 86 C N 2.043 121.436 119.300 0.155 0.000 2.413 86 C HA -0.196 4.267 4.460 0.006 0.000 0.277 86 C C 2.627 177.701 174.990 0.140 0.000 1.228 86 C CA 1.511 60.630 59.018 0.168 0.000 1.731 86 C CB -0.899 26.974 27.740 0.222 0.000 2.042 86 C HN 0.868 nan 8.230 nan 0.000 0.468 87 T N 1.385 116.021 114.554 0.136 0.000 2.653 87 T HA -0.236 4.117 4.350 0.006 0.000 0.268 87 T C 2.061 176.840 174.700 0.131 0.000 1.035 87 T CA 2.087 64.259 62.100 0.119 0.000 1.154 87 T CB -0.554 68.392 68.868 0.131 0.000 0.862 87 T HN 0.684 nan 8.240 nan 0.000 0.441 88 A N 0.795 123.693 122.820 0.130 0.000 1.898 88 A HA 0.022 4.346 4.320 0.006 0.000 0.216 88 A C 2.318 179.989 177.584 0.144 0.000 1.181 88 A CA 1.183 53.298 52.037 0.130 0.000 0.620 88 A CB -0.728 18.332 19.000 0.100 0.000 0.819 88 A HN 0.541 nan 8.150 nan 0.000 0.442 89 I N -0.476 120.172 120.570 0.130 0.000 2.252 89 I HA -0.200 3.973 4.170 0.006 0.000 0.245 89 I C 2.508 178.735 176.117 0.184 0.000 1.102 89 I CA 1.671 63.056 61.300 0.142 0.000 1.385 89 I CB -0.539 37.532 38.000 0.118 0.000 1.064 89 I HN 0.227 nan 8.210 nan 0.000 0.414 90 T N -0.352 114.292 114.554 0.149 0.000 2.777 90 T HA -0.182 4.172 4.350 0.006 0.000 0.266 90 T C 1.777 176.553 174.700 0.127 0.000 1.040 90 T CA 1.308 63.485 62.100 0.128 0.000 1.141 90 T CB -0.185 68.738 68.868 0.093 0.000 0.868 90 T HN 0.234 nan 8.240 nan 0.000 0.444 91 E N 0.460 120.745 120.200 0.141 0.000 2.070 91 E HA -0.185 4.169 4.350 0.006 0.000 0.197 91 E C 1.775 178.459 176.600 0.141 0.000 1.004 91 E CA 1.429 57.916 56.400 0.145 0.000 0.805 91 E CB -0.431 29.374 29.700 0.174 0.000 0.744 91 E HN 0.665 nan 8.360 nan 0.000 0.451 92 Y N 0.976 121.312 120.300 0.060 0.000 2.114 92 Y HA -0.167 4.386 4.550 0.004 0.000 0.284 92 Y C 2.101 178.025 175.900 0.041 0.000 1.143 92 Y CA 2.261 60.389 58.100 0.047 0.000 1.135 92 Y CB -0.340 38.145 38.460 0.043 0.000 0.980 92 Y HN 0.234 nan 8.280 nan 0.000 0.499 93 I N -2.049 118.614 120.570 0.155 0.000 2.676 93 I HA -0.089 4.084 4.170 0.006 0.000 0.259 93 I C 1.715 177.820 176.117 -0.020 0.000 1.194 93 I CA 1.935 63.268 61.300 0.056 0.000 1.473 93 I CB -0.461 37.633 38.000 0.157 0.000 1.096 93 I HN 0.169 nan 8.210 nan 0.000 0.443 94 D N 1.751 122.152 120.400 0.003 0.000 2.213 94 D HA 0.014 4.658 4.640 0.006 0.000 0.205 94 D C 2.149 178.430 176.300 -0.032 0.000 0.961 94 D CA 1.385 55.387 54.000 0.003 0.000 0.853 94 D CB 0.262 41.081 40.800 0.031 0.000 0.967 94 D HN 0.419 nan 8.370 nan 0.000 0.496 95 A N -0.171 122.608 122.820 -0.069 0.000 2.072 95 A HA 0.085 4.409 4.320 0.006 0.000 0.216 95 A C 1.997 179.496 177.584 -0.142 0.000 1.156 95 A CA 0.218 52.205 52.037 -0.084 0.000 0.701 95 A CB -0.527 18.429 19.000 -0.073 0.000 0.816 95 A HN 0.304 nan 8.150 nan 0.000 0.458 96 L N 0.863 121.948 121.223 -0.231 0.000 2.081 96 L HA -0.194 4.150 4.340 0.006 0.000 0.212 96 L C 1.819 178.611 176.870 -0.131 0.000 1.080 96 L CA 2.407 57.089 54.840 -0.264 0.000 0.754 96 L CB -0.226 41.639 42.059 -0.323 0.000 0.893 96 L HN 0.648 nan 8.230 nan 0.000 0.433 97 D N -2.347 118.002 120.400 -0.084 0.000 2.369 97 D HA 0.132 4.776 4.640 0.006 0.000 0.211 97 D C 1.546 177.824 176.300 -0.035 0.000 1.077 97 D CA 0.750 54.721 54.000 -0.048 0.000 0.842 97 D CB 0.226 41.007 40.800 -0.031 0.000 0.947 97 D HN 0.312 nan 8.370 nan 0.000 0.509 98 G N 0.458 109.234 108.800 -0.039 0.000 2.195 98 G HA2 -0.229 3.735 3.960 0.006 0.000 0.246 98 G HA3 -0.229 3.735 3.960 0.006 0.000 0.246 98 G C 0.378 175.270 174.900 -0.014 0.000 0.984 98 G CA 0.451 45.536 45.100 -0.025 0.000 0.633 98 G HN 0.768 nan 8.290 nan 0.000 0.525 99 T N 0.108 114.655 114.554 -0.012 0.000 3.064 99 T HA 0.628 4.981 4.350 0.006 0.000 0.367 99 T C -2.606 172.095 174.700 0.002 0.000 1.202 99 T CA -1.562 60.536 62.100 -0.003 0.000 1.133 99 T CB 2.757 71.624 68.868 -0.001 0.000 1.074 99 T HN 0.193 nan 8.240 nan 0.000 0.519 100 P HA 0.217 nan 4.420 nan 0.000 0.267 100 P C 0.154 177.465 177.300 0.018 0.000 1.209 100 P CA 0.046 63.155 63.100 0.015 0.000 0.763 100 P CB 1.267 32.981 31.700 0.024 0.000 0.816 101 T N 2.290 116.857 114.554 0.022 0.000 2.964 101 T HA 0.197 4.551 4.350 0.006 0.000 0.249 101 T C 1.349 176.068 174.700 0.031 0.000 1.000 101 T CA 0.365 62.481 62.100 0.026 0.000 0.992 101 T CB 0.051 68.937 68.868 0.030 0.000 1.087 101 T HN 0.256 nan 8.240 nan 0.000 0.489 102 L N -0.010 121.230 121.223 0.028 0.000 2.731 102 L HA 0.340 4.683 4.340 0.006 0.000 0.240 102 L C 1.767 178.618 176.870 -0.031 0.000 1.120 102 L CA 0.439 55.286 54.840 0.011 0.000 0.913 102 L CB 0.506 42.587 42.059 0.037 0.000 1.213 102 L HN 0.112 nan 8.230 nan 0.000 0.515 103 T N -0.754 113.795 114.554 -0.009 0.000 2.969 103 T HA 0.401 4.754 4.350 0.006 0.000 0.258 103 T C 0.403 175.131 174.700 0.048 0.000 0.962 103 T CA 0.540 62.632 62.100 -0.013 0.000 0.903 103 T CB 1.131 70.021 68.868 0.036 0.000 1.177 103 T HN 0.362 nan 8.240 nan 0.000 0.511 104 G N 1.428 110.256 108.800 0.046 0.000 3.014 104 G HA2 -0.021 3.943 3.960 0.006 0.000 0.683 104 G HA3 -0.021 3.943 3.960 0.006 0.000 0.683 104 G C -0.103 174.829 174.900 0.054 0.000 1.271 104 G CA -0.555 44.581 45.100 0.060 0.000 0.843 104 G HN 0.126 nan 8.290 nan 0.000 0.612 105 K N -0.175 120.249 120.400 0.041 0.000 2.108 105 K HA 0.140 4.463 4.320 0.006 0.000 0.204 105 K C 1.869 178.488 176.600 0.032 0.000 1.036 105 K CA 1.307 57.613 56.287 0.032 0.000 0.965 105 K CB -0.088 32.426 32.500 0.025 0.000 0.804 105 K HN 0.846 nan 8.250 nan 0.000 0.454 106 T N -0.219 114.355 114.554 0.033 0.000 2.849 106 T HA 0.152 4.505 4.350 0.006 0.000 0.284 106 T C -2.146 172.576 174.700 0.036 0.000 1.004 106 T CA -1.767 60.351 62.100 0.030 0.000 1.021 106 T CB 1.251 70.136 68.868 0.028 0.000 1.013 106 T HN -0.224 nan 8.240 nan 0.000 0.527 107 P HA -0.079 nan 4.420 nan 0.000 0.216 107 P C 1.697 179.019 177.300 0.036 0.000 1.153 107 P CA 0.590 63.706 63.100 0.027 0.000 0.858 107 P CB -0.080 31.631 31.700 0.018 0.000 0.789 108 L N -0.196 121.048 121.223 0.036 0.000 2.109 108 L HA -0.077 4.267 4.340 0.006 0.000 0.207 108 L C 2.065 178.967 176.870 0.053 0.000 1.086 108 L CA 1.841 56.705 54.840 0.040 0.000 0.760 108 L CB -0.981 41.098 42.059 0.034 0.000 0.910 108 L HN -0.118 nan 8.230 nan 0.000 0.437 109 E N -0.290 119.943 120.200 0.054 0.000 2.072 109 E HA -0.214 4.139 4.350 0.006 0.000 0.191 109 E C 2.100 178.754 176.600 0.090 0.000 0.985 109 E CA 1.214 57.651 56.400 0.061 0.000 0.801 109 E CB -0.049 29.681 29.700 0.050 0.000 0.750 109 E HN 0.498 nan 8.360 nan 0.000 0.452 110 K N 0.006 120.470 120.400 0.107 0.000 2.057 110 K HA -0.116 4.208 4.320 0.006 0.000 0.207 110 K C 2.246 178.993 176.600 0.245 0.000 1.049 110 K CA 1.195 57.595 56.287 0.189 0.000 0.931 110 K CB -0.277 32.294 32.500 0.120 0.000 0.714 110 K HN 0.150 nan 8.250 nan 0.000 0.440 111 G N 0.714 109.589 108.800 0.125 0.000 2.402 111 G HA2 -0.183 3.780 3.960 0.006 0.000 0.216 111 G HA3 -0.183 3.780 3.960 0.006 0.000 0.216 111 G C 1.549 176.523 174.900 0.124 0.000 1.162 111 G CA 0.580 45.742 45.100 0.104 0.000 0.777 111 G HN 0.095 nan 8.290 nan 0.000 0.539 112 V N 0.878 120.853 119.914 0.103 0.000 2.407 112 V HA -0.010 4.113 4.120 0.006 0.000 0.245 112 V C 2.732 178.879 176.094 0.088 0.000 1.041 112 V CA 1.054 63.405 62.300 0.086 0.000 1.040 112 V CB -0.257 31.607 31.823 0.067 0.000 0.671 112 V HN 0.354 nan 8.190 nan 0.000 0.455 113 I N -0.279 120.338 120.570 0.079 0.000 2.252 113 I HA -0.250 3.923 4.170 0.006 0.000 0.245 113 I C 2.495 178.597 176.117 -0.025 0.000 1.102 113 I CA 1.710 63.016 61.300 0.010 0.000 1.385 113 I CB -0.475 37.498 38.000 -0.044 0.000 1.064 113 I HN 0.364 nan 8.210 nan 0.000 0.414 114 H N -0.130 118.968 119.070 0.047 0.000 2.387 114 H HA -0.184 4.376 4.556 0.006 0.000 0.299 114 H C 2.169 177.533 175.328 0.060 0.000 1.090 114 H CA 1.832 57.911 56.048 0.052 0.000 1.332 114 H CB -0.126 29.664 29.762 0.046 0.000 1.386 114 H HN 0.298 nan 8.280 nan 0.000 0.516 115 M N -0.374 119.325 119.600 0.165 0.000 2.086 115 M HA -0.177 4.307 4.480 0.006 0.000 0.261 115 M C 1.174 177.544 176.300 0.117 0.000 1.067 115 M CA 1.631 57.002 55.300 0.117 0.000 1.116 115 M CB 0.171 32.825 32.600 0.089 0.000 1.348 115 M HN 0.199 nan 8.290 nan 0.000 0.407 116 M N 0.009 119.682 119.600 0.123 0.000 2.349 116 M HA -0.038 4.446 4.480 0.006 0.000 0.266 116 M C 1.729 178.137 176.300 0.179 0.000 1.076 116 M CA 1.222 56.629 55.300 0.180 0.000 1.126 116 M CB -1.903 30.802 32.600 0.174 0.000 1.392 116 M HN 0.425 nan 8.290 nan 0.000 0.440 117 N N 1.225 119.979 118.700 0.090 0.000 2.084 117 N HA -0.204 4.540 4.740 0.006 0.000 0.190 117 N C 1.619 177.187 175.510 0.098 0.000 1.030 117 N CA 1.665 54.748 53.050 0.054 0.000 0.849 117 N CB 0.018 38.492 38.487 -0.022 0.000 1.012 117 N HN 0.097 nan 8.380 nan 0.000 0.423 118 K N 0.957 121.425 120.400 0.114 0.000 2.057 118 K HA -0.018 4.305 4.320 0.006 0.000 0.206 118 K C 2.157 178.833 176.600 0.128 0.000 1.050 118 K CA 1.163 57.523 56.287 0.121 0.000 0.935 118 K CB -0.371 32.199 32.500 0.117 0.000 0.715 118 K HN 0.152 nan 8.250 nan 0.000 0.439 119 R N -0.229 120.355 120.500 0.140 0.000 2.105 119 R HA -0.102 4.242 4.340 0.006 0.000 0.239 119 R C 2.043 178.526 176.300 0.304 0.000 1.135 119 R CA 1.482 57.674 56.100 0.153 0.000 0.967 119 R CB -0.454 29.908 30.300 0.104 0.000 0.861 119 R HN 0.299 nan 8.270 nan 0.000 0.442 120 A N 0.878 123.920 122.820 0.371 0.000 1.902 120 A HA -0.200 4.123 4.320 0.006 0.000 0.217 120 A C 1.908 179.555 177.584 0.106 0.000 1.181 120 A CA 1.683 53.850 52.037 0.215 0.000 0.623 120 A CB -0.455 18.513 19.000 -0.053 0.000 0.818 120 A HN 0.513 nan 8.150 nan 0.000 0.443 121 E N -0.258 120.009 120.200 0.112 0.000 2.017 121 E HA -0.168 4.185 4.350 0.006 0.000 0.193 121 E C 2.029 178.710 176.600 0.134 0.000 0.997 121 E CA 1.262 57.737 56.400 0.126 0.000 0.804 121 E CB -0.323 29.471 29.700 0.157 0.000 0.757 121 E HN 0.588 nan 8.360 nan 0.000 0.448 122 L N 0.881 122.182 121.223 0.129 0.000 2.042 122 L HA -0.204 4.140 4.340 0.006 0.000 0.210 122 L C 2.075 179.001 176.870 0.092 0.000 1.076 122 L CA 1.104 56.007 54.840 0.105 0.000 0.749 122 L CB -0.109 41.996 42.059 0.076 0.000 0.893 122 L HN 0.139 nan 8.230 nan 0.000 0.432 123 E N -1.505 118.769 120.200 0.123 0.000 2.476 123 E HA 0.050 4.404 4.350 0.006 0.000 0.199 123 E C 1.209 177.900 176.600 0.152 0.000 1.021 123 E CA 0.267 56.736 56.400 0.115 0.000 0.907 123 E CB 1.022 30.768 29.700 0.078 0.000 0.974 123 E HN 0.281 nan 8.360 nan 0.000 0.489 124 L N -0.789 120.519 121.223 0.141 0.000 3.099 124 L HA 0.164 4.507 4.340 0.006 0.000 0.165 124 L C 1.619 178.493 176.870 0.005 0.000 1.151 124 L CA 0.290 55.172 54.840 0.070 0.000 0.878 124 L CB -0.781 41.301 42.059 0.038 0.000 1.615 124 L HN 0.032 nan 8.230 nan 0.000 0.545 125 L N 0.829 122.047 121.223 -0.008 0.000 1.994 125 L HA -0.148 4.196 4.340 0.006 0.000 0.208 125 L C 1.910 178.806 176.870 0.044 0.000 1.071 125 L CA 2.343 57.161 54.840 -0.036 0.000 0.745 125 L CB -0.955 41.035 42.059 -0.114 0.000 0.892 125 L HN 0.401 nan 8.230 nan 0.000 0.431 126 D N -0.334 120.152 120.400 0.143 0.000 2.104 126 D HA -0.133 4.511 4.640 0.006 0.000 0.194 126 D C -0.407 175.969 176.300 0.127 0.000 0.994 126 D CA 1.891 56.023 54.000 0.219 0.000 0.830 126 D CB -1.818 39.109 40.800 0.212 0.000 0.959 126 D HN 0.329 nan 8.370 nan 0.000 0.452 127 P HA -0.074 nan 4.420 nan 0.000 0.217 127 P C 1.828 179.127 177.300 -0.002 0.000 1.150 127 P CA 0.598 63.705 63.100 0.013 0.000 0.832 127 P CB 0.067 31.750 31.700 -0.028 0.000 0.787 128 V N -0.183 119.689 119.914 -0.070 0.000 2.343 128 V HA -0.226 3.898 4.120 0.006 0.000 0.247 128 V C 2.678 178.571 176.094 -0.334 0.000 1.051 128 V CA 2.447 64.650 62.300 -0.162 0.000 1.036 128 V CB -1.499 30.182 31.823 -0.236 0.000 0.654 128 V HN 0.226 nan 8.190 nan 0.000 0.451 129 S N -0.645 114.817 115.700 -0.396 0.000 2.383 129 S HA -0.136 4.338 4.470 0.006 0.000 0.227 129 S C 1.912 176.638 174.600 0.211 0.000 1.026 129 S CA 1.604 59.636 58.200 -0.280 0.000 0.981 129 S CB -0.093 63.258 63.200 0.251 0.000 0.818 129 S HN 0.347 nan 8.310 nan 0.000 0.472 130 V N 0.953 121.007 119.914 0.233 0.000 2.379 130 V HA -0.076 4.048 4.120 0.006 0.000 0.245 130 V C 2.011 178.292 176.094 0.311 0.000 1.044 130 V CA 1.852 64.365 62.300 0.356 0.000 1.036 130 V CB -0.942 31.053 31.823 0.287 0.000 0.664 130 V HN 0.711 nan 8.190 nan 0.000 0.453 131 Y N 0.716 121.054 120.300 0.064 0.000 2.097 131 Y HA -0.328 4.225 4.550 0.006 0.000 0.282 131 Y C 2.270 178.210 175.900 0.067 0.000 1.152 131 Y CA 1.913 60.033 58.100 0.033 0.000 1.136 131 Y CB -0.733 37.705 38.460 -0.037 0.000 0.975 131 Y HN 0.252 nan 8.280 nan 0.000 0.498 132 F N 0.881 120.610 119.950 -0.369 0.000 2.063 132 F HA -0.321 4.210 4.527 0.007 0.000 0.298 132 F C 2.535 178.122 175.800 -0.355 0.000 1.109 132 F CA 2.587 60.319 58.000 -0.445 0.000 1.212 132 F CB -0.911 37.856 39.000 -0.387 0.000 0.973 132 F HN 0.232 nan 8.300 nan 0.000 0.480 133 H N -1.985 116.951 119.070 -0.223 0.000 2.502 133 H HA -0.007 4.552 4.556 0.005 0.000 0.283 133 H C 1.705 176.739 175.328 -0.491 0.000 1.015 133 H CA 1.573 57.384 56.048 -0.395 0.000 1.298 133 H CB -0.195 29.457 29.762 -0.182 0.000 1.411 133 H HN 0.513 nan 8.280 nan 0.000 0.556 134 H N -1.434 117.615 119.070 -0.036 0.000 2.788 134 H HA 0.327 4.887 4.556 0.006 0.000 0.262 134 H C 1.597 176.876 175.328 -0.082 0.000 0.968 134 H CA 0.777 56.813 56.048 -0.020 0.000 1.218 134 H CB 0.826 30.662 29.762 0.123 0.000 1.443 134 H HN 0.263 nan 8.280 nan 0.000 0.478 135 A N 1.053 123.840 122.820 -0.056 0.000 2.324 135 A HA 0.117 4.440 4.320 0.006 0.000 0.220 135 A C 1.325 178.787 177.584 -0.204 0.000 1.209 135 A CA 0.521 52.513 52.037 -0.074 0.000 0.918 135 A CB 0.129 19.168 19.000 0.066 0.000 0.959 135 A HN 0.313 nan 8.150 nan 0.000 0.507 136 T N -4.368 109.967 114.554 -0.364 0.000 2.949 136 T HA 0.521 4.875 4.350 0.006 0.000 0.287 136 T C -2.301 172.224 174.700 -0.291 0.000 1.034 136 T CA -1.717 60.197 62.100 -0.310 0.000 1.018 136 T CB 1.469 70.124 68.868 -0.355 0.000 1.135 136 T HN -0.118 nan 8.240 nan 0.000 0.532 137 P HA 0.090 nan 4.420 nan 0.000 0.221 137 P C 1.290 178.410 177.300 -0.300 0.000 1.145 137 P CA 1.701 64.693 63.100 -0.180 0.000 0.795 137 P CB -0.626 31.026 31.700 -0.079 0.000 0.775 138 G N 0.091 108.519 108.800 -0.619 0.000 2.591 138 G HA2 -0.351 3.612 3.960 0.006 0.000 0.298 138 G HA3 -0.351 3.612 3.960 0.006 0.000 0.298 138 G C 0.774 175.449 174.900 -0.376 0.000 1.195 138 G CA 0.342 44.707 45.100 -1.226 0.000 0.989 138 G HN 0.309 nan 8.290 nan 0.000 0.551 139 L N 2.738 123.869 121.223 -0.155 0.000 2.610 139 L HA 0.445 4.789 4.340 0.006 0.000 0.232 139 L C 1.539 178.561 176.870 0.253 0.000 1.149 139 L CA 0.804 55.733 54.840 0.148 0.000 0.872 139 L CB -1.014 41.074 42.059 0.050 0.000 0.992 139 L HN 1.863 nan 8.230 nan 0.000 0.447 140 G N -0.526 108.336 108.800 0.103 0.000 2.587 140 G HA2 -0.119 3.844 3.960 0.006 0.000 0.686 140 G HA3 -0.119 3.844 3.960 0.006 0.000 0.686 140 G C -2.472 172.447 174.900 0.032 0.000 1.236 140 G CA -0.676 44.473 45.100 0.082 0.000 0.820 140 G HN -0.130 nan 8.290 nan 0.000 0.645 141 P HA 0.001 nan 4.420 nan 0.000 0.223 141 P C 1.188 178.495 177.300 0.013 0.000 1.144 141 P CA 1.559 64.659 63.100 0.000 0.000 0.783 141 P CB 0.107 31.806 31.700 -0.001 0.000 0.771 142 E N -1.012 119.207 120.200 0.032 0.000 2.299 142 E HA -0.005 4.348 4.350 0.006 0.000 0.193 142 E C 1.534 178.153 176.600 0.031 0.000 0.998 142 E CA 0.511 56.930 56.400 0.033 0.000 0.851 142 E CB -0.030 29.697 29.700 0.044 0.000 0.795 142 E HN 0.139 nan 8.360 nan 0.000 0.492 143 V N 1.103 121.042 119.914 0.042 0.000 2.922 143 V HA -0.030 4.094 4.120 0.006 0.000 0.242 143 V C 0.590 176.689 176.094 0.007 0.000 1.094 143 V CA 0.543 62.864 62.300 0.036 0.000 1.106 143 V CB 0.181 32.059 31.823 0.092 0.000 0.799 143 V HN 0.096 nan 8.190 nan 0.000 0.474 144 E N 1.596 121.794 120.200 -0.004 0.000 1.861 144 E HA 0.245 4.599 4.350 0.006 0.000 0.263 144 E C 0.876 177.460 176.600 -0.026 0.000 1.137 144 E CA -0.050 56.324 56.400 -0.043 0.000 0.944 144 E CB 0.946 30.585 29.700 -0.100 0.000 1.092 144 E HN 0.416 nan 8.360 nan 0.000 0.420 145 L N 1.094 122.322 121.223 0.008 0.000 2.072 145 L HA -0.067 4.277 4.340 0.006 0.000 0.205 145 L C 0.833 177.763 176.870 0.100 0.000 1.079 145 L CA 1.081 55.946 54.840 0.041 0.000 0.752 145 L CB -0.108 41.975 42.059 0.041 0.000 0.906 145 L HN 0.414 nan 8.230 nan 0.000 0.436 146 Y N 0.857 121.150 120.300 -0.011 0.000 2.341 146 Y HA 0.400 4.953 4.550 0.006 0.000 0.338 146 Y C -0.531 175.399 175.900 0.049 0.000 0.965 146 Y CA -0.799 57.318 58.100 0.028 0.000 1.108 146 Y CB 0.956 39.445 38.460 0.048 0.000 1.180 146 Y HN -0.019 nan 8.280 nan 0.000 0.458 147 Q N 4.850 124.349 119.800 -0.502 0.000 2.340 147 Q HA 0.265 4.609 4.340 0.006 0.000 0.268 147 Q C -1.302 174.379 176.000 -0.531 0.000 1.031 147 Q CA -0.999 54.600 55.803 -0.340 0.000 0.804 147 Q CB 1.894 30.505 28.738 -0.211 0.000 1.286 147 Q HN 0.616 nan 8.270 nan 0.000 0.448 148 N N 2.869 121.532 118.700 -0.061 0.000 2.707 148 N HA 0.061 4.804 4.740 0.006 0.000 0.235 148 N C 0.429 176.009 175.510 0.116 0.000 1.028 148 N CA 0.038 53.044 53.050 -0.073 0.000 0.906 148 N CB 0.846 39.358 38.487 0.042 0.000 1.131 148 N HN 0.637 nan 8.380 nan 0.000 0.509 149 K N 2.158 122.588 120.400 0.050 0.000 2.020 149 K HA -0.200 4.123 4.320 0.006 0.000 0.212 149 K C 1.289 177.957 176.600 0.114 0.000 1.050 149 K CA 1.517 57.847 56.287 0.073 0.000 0.929 149 K CB 0.104 32.622 32.500 0.031 0.000 0.714 149 K HN 0.549 nan 8.250 nan 0.000 0.443 150 E N -0.298 119.972 120.200 0.117 0.000 2.153 150 E HA -0.208 4.146 4.350 0.006 0.000 0.194 150 E C 1.802 178.502 176.600 0.167 0.000 0.988 150 E CA 0.919 57.393 56.400 0.123 0.000 0.811 150 E CB -0.202 29.569 29.700 0.118 0.000 0.746 150 E HN 0.565 nan 8.360 nan 0.000 0.466 151 W N 0.960 122.270 121.300 0.017 0.000 2.379 151 W HA -0.092 4.571 4.660 0.005 0.000 0.307 151 W C 1.893 178.434 176.519 0.037 0.000 1.200 151 W CA 1.566 58.913 57.345 0.003 0.000 1.297 151 W CB -0.439 28.986 29.460 -0.058 0.000 1.140 151 W HN 0.151 nan 8.180 nan 0.000 0.507 152 G N 1.396 110.268 108.800 0.120 0.000 2.442 152 G HA2 -0.284 3.680 3.960 0.006 0.000 0.219 152 G HA3 -0.284 3.680 3.960 0.006 0.000 0.219 152 G C 1.618 176.587 174.900 0.116 0.000 1.141 152 G CA 1.109 46.280 45.100 0.119 0.000 0.763 152 G HN 0.282 nan 8.290 nan 0.000 0.554 153 L N -0.498 120.776 121.223 0.085 0.000 2.141 153 L HA 0.034 4.378 4.340 0.006 0.000 0.209 153 L C 2.928 179.743 176.870 -0.093 0.000 1.094 153 L CA 0.805 55.670 54.840 0.041 0.000 0.763 153 L CB -0.331 41.757 42.059 0.049 0.000 0.908 153 L HN 0.194 nan 8.230 nan 0.000 0.437 154 R N -0.156 120.239 120.500 -0.175 0.000 2.073 154 R HA -0.141 4.203 4.340 0.006 0.000 0.229 154 R C 2.288 178.390 176.300 -0.332 0.000 1.120 154 R CA 1.039 56.983 56.100 -0.261 0.000 0.967 154 R CB 0.110 30.203 30.300 -0.345 0.000 0.862 154 R HN 0.336 nan 8.270 nan 0.000 0.436 155 Q N 0.299 119.844 119.800 -0.426 0.000 2.167 155 Q HA -0.166 4.178 4.340 0.006 0.000 0.202 155 Q C 1.964 177.848 176.000 -0.193 0.000 0.970 155 Q CA 1.140 56.753 55.803 -0.316 0.000 0.855 155 Q CB -0.389 28.167 28.738 -0.304 0.000 0.911 155 Q HN 0.375 nan 8.270 nan 0.000 0.438 156 R N 1.045 121.423 120.500 -0.204 0.000 2.070 156 R HA -0.160 4.184 4.340 0.006 0.000 0.233 156 R C 1.170 177.289 176.300 -0.301 0.000 1.137 156 R CA 1.691 57.563 56.100 -0.379 0.000 0.945 156 R CB -0.030 29.883 30.300 -0.645 0.000 0.845 156 R HN 0.084 nan 8.270 nan 0.000 0.430 157 D N 0.471 120.718 120.400 -0.255 0.000 2.149 157 D HA -0.188 4.455 4.640 0.006 0.000 0.198 157 D C 1.723 177.852 176.300 -0.285 0.000 0.990 157 D CA 1.254 55.087 54.000 -0.278 0.000 0.839 157 D CB -0.115 40.564 40.800 -0.201 0.000 0.948 157 D HN 0.339 nan 8.370 nan 0.000 0.460 158 K N 0.459 120.769 120.400 -0.151 0.000 2.062 158 K HA -0.033 4.290 4.320 0.006 0.000 0.205 158 K C 2.021 178.609 176.600 -0.020 0.000 1.051 158 K CA 1.054 57.321 56.287 -0.034 0.000 0.941 158 K CB 0.001 32.463 32.500 -0.064 0.000 0.719 158 K HN 0.012 nan 8.250 nan 0.000 0.440 159 A N 1.647 124.422 122.820 -0.076 0.000 1.908 159 A HA -0.148 4.175 4.320 0.006 0.000 0.218 159 A C 2.134 179.694 177.584 -0.039 0.000 1.181 159 A CA 1.323 53.331 52.037 -0.049 0.000 0.627 159 A CB -0.670 18.269 19.000 -0.101 0.000 0.818 159 A HN 0.326 nan 8.150 nan 0.000 0.445 160 L N -1.561 119.593 121.223 -0.115 0.000 2.012 160 L HA -0.258 4.086 4.340 0.006 0.000 0.210 160 L C 2.570 179.490 176.870 0.084 0.000 1.073 160 L CA 1.964 56.753 54.840 -0.085 0.000 0.748 160 L CB -0.776 41.178 42.059 -0.176 0.000 0.891 160 L HN 0.557 nan 8.230 nan 0.000 0.431 161 H N -1.239 117.895 119.070 0.106 0.000 2.421 161 H HA -0.107 4.453 4.556 0.006 0.000 0.298 161 H C 2.245 177.667 175.328 0.157 0.000 1.087 161 H CA 0.745 56.870 56.048 0.128 0.000 1.330 161 H CB -0.127 29.647 29.762 0.020 0.000 1.388 161 H HN 0.389 nan 8.280 nan 0.000 0.526 162 G N 0.141 109.083 108.800 0.237 0.000 2.422 162 G HA2 -0.215 3.749 3.960 0.006 0.000 0.218 162 G HA3 -0.215 3.749 3.960 0.006 0.000 0.218 162 G C 1.596 176.695 174.900 0.332 0.000 1.140 162 G CA 0.577 45.833 45.100 0.260 0.000 0.775 162 G HN 0.262 nan 8.290 nan 0.000 0.545 163 M N -0.292 119.424 119.600 0.193 0.000 2.067 163 M HA -0.044 4.439 4.480 0.006 0.000 0.260 163 M C 2.352 178.683 176.300 0.052 0.000 1.069 163 M CA 1.514 56.867 55.300 0.088 0.000 1.117 163 M CB -0.407 32.155 32.600 -0.062 0.000 1.334 163 M HN 0.297 nan 8.290 nan 0.000 0.407 164 H N -1.494 117.629 119.070 0.088 0.000 2.353 164 H HA -0.246 4.314 4.556 0.006 0.000 0.298 164 H C 1.821 177.167 175.328 0.030 0.000 1.103 164 H CA 2.479 58.562 56.048 0.059 0.000 1.293 164 H CB -0.337 29.472 29.762 0.078 0.000 1.372 164 H HN 0.427 nan 8.280 nan 0.000 0.501 165 Y N 0.225 120.561 120.300 0.060 0.000 2.114 165 Y HA -0.239 4.314 4.550 0.006 0.000 0.284 165 Y C 1.702 177.463 175.900 -0.231 0.000 1.143 165 Y CA 1.382 59.404 58.100 -0.129 0.000 1.135 165 Y CB -0.697 37.608 38.460 -0.257 0.000 0.980 165 Y HN 0.086 nan 8.280 nan 0.000 0.499 166 F N 0.639 120.442 119.950 -0.245 0.000 2.293 166 F HA -0.100 4.431 4.527 0.007 0.000 0.300 166 F C 2.207 177.781 175.800 -0.377 0.000 1.086 166 F CA 1.768 59.527 58.000 -0.403 0.000 1.375 166 F CB -0.693 38.159 39.000 -0.246 0.000 1.045 166 F HN 0.180 nan 8.300 nan 0.000 0.516 167 D N -0.232 120.104 120.400 -0.107 0.000 2.117 167 D HA -0.181 4.462 4.640 0.006 0.000 0.197 167 D C 2.323 178.534 176.300 -0.148 0.000 0.987 167 D CA 1.998 55.933 54.000 -0.109 0.000 0.829 167 D CB -0.179 40.585 40.800 -0.061 0.000 0.961 167 D HN 0.258 nan 8.370 nan 0.000 0.460 168 T N -2.266 112.175 114.554 -0.189 0.000 2.915 168 T HA -0.088 4.265 4.350 0.006 0.000 0.269 168 T C 2.039 176.587 174.700 -0.253 0.000 1.071 168 T CA 1.132 63.120 62.100 -0.187 0.000 1.132 168 T CB -0.609 68.165 68.868 -0.156 0.000 0.878 168 T HN -0.010 nan 8.240 nan 0.000 0.479 169 V N 1.573 121.243 119.914 -0.407 0.000 2.283 169 V HA 0.049 4.172 4.120 0.006 0.000 0.243 169 V C 2.671 178.627 176.094 -0.230 0.000 1.039 169 V CA 1.419 63.502 62.300 -0.362 0.000 1.016 169 V CB -0.605 30.922 31.823 -0.493 0.000 0.650 169 V HN 0.461 nan 8.190 nan 0.000 0.449 170 L N -0.242 120.830 121.223 -0.251 0.000 2.551 170 L HA -0.019 4.325 4.340 0.006 0.000 0.228 170 L C 2.612 179.405 176.870 -0.129 0.000 1.153 170 L CA 0.490 55.188 54.840 -0.237 0.000 0.851 170 L CB -0.539 41.274 42.059 -0.410 0.000 0.959 170 L HN 0.249 nan 8.230 nan 0.000 0.451 171 R N 1.011 121.443 120.500 -0.112 0.000 2.066 171 R HA -0.159 4.185 4.340 0.006 0.000 0.232 171 R C 1.763 178.031 176.300 -0.054 0.000 1.131 171 R CA 1.687 57.747 56.100 -0.066 0.000 0.955 171 R CB -0.005 30.258 30.300 -0.063 0.000 0.851 171 R HN 0.450 nan 8.270 nan 0.000 0.432 172 E N -0.400 119.760 120.200 -0.068 0.000 2.216 172 E HA -0.011 4.342 4.350 0.006 0.000 0.192 172 E C 0.196 176.777 176.600 -0.031 0.000 0.988 172 E CA 0.585 56.958 56.400 -0.045 0.000 0.834 172 E CB 0.330 30.000 29.700 -0.050 0.000 0.772 172 E HN 0.204 nan 8.360 nan 0.000 0.479 173 R N -0.264 120.208 120.500 -0.045 0.000 2.808 173 R HA 0.217 4.560 4.340 0.006 0.000 0.272 173 R C -2.209 174.064 176.300 -0.045 0.000 0.995 173 R CA -1.697 54.390 56.100 -0.021 0.000 0.917 173 R CB 1.185 31.487 30.300 0.002 0.000 1.217 173 R HN -0.148 nan 8.270 nan 0.000 0.471 174 P HA -0.014 nan 4.420 nan 0.000 0.226 174 P C -0.516 176.574 177.300 -0.350 0.000 1.161 174 P CA 1.092 64.075 63.100 -0.194 0.000 0.804 174 P CB 0.410 31.948 31.700 -0.270 0.000 0.829 175 Y N -2.251 118.169 120.300 0.200 0.000 2.524 175 Y HA 0.260 4.814 4.550 0.006 0.000 0.344 175 Y C 1.672 177.601 175.900 0.048 0.000 1.012 175 Y CA -1.018 57.207 58.100 0.208 0.000 1.068 175 Y CB 1.489 40.074 38.460 0.209 0.000 1.249 175 Y HN -0.488 nan 8.280 nan 0.000 0.468 176 V N 1.003 121.012 119.914 0.158 0.000 2.626 176 V HA -0.212 3.912 4.120 0.006 0.000 0.252 176 V C 1.414 177.565 176.094 0.094 0.000 1.067 176 V CA 2.351 64.683 62.300 0.054 0.000 1.081 176 V CB -0.410 31.434 31.823 0.036 0.000 0.686 176 V HN 0.905 nan 8.190 nan 0.000 0.468 177 A N -1.873 121.015 122.820 0.112 0.000 2.538 177 A HA 0.669 4.992 4.320 0.006 0.000 0.269 177 A C 0.796 178.436 177.584 0.094 0.000 1.231 177 A CA 0.711 52.801 52.037 0.088 0.000 0.948 177 A CB 0.269 19.304 19.000 0.059 0.000 1.110 177 A HN 0.751 nan 8.150 nan 0.000 0.529 178 G N -0.435 108.444 108.800 0.131 0.000 2.292 178 G HA2 0.069 4.033 3.960 0.006 0.000 0.194 178 G HA3 0.069 4.033 3.960 0.006 0.000 0.194 178 G C -0.985 174.044 174.900 0.215 0.000 1.329 178 G CA 0.136 45.315 45.100 0.131 0.000 1.100 178 G HN -0.074 nan 8.290 nan 0.000 0.470 179 D N 0.875 121.390 120.400 0.191 0.000 2.342 179 D HA 0.461 5.104 4.640 0.006 0.000 0.221 179 D C 0.415 176.884 176.300 0.282 0.000 1.101 179 D CA 0.659 54.821 54.000 0.271 0.000 0.837 179 D CB 0.820 41.719 40.800 0.166 0.000 0.938 179 D HN 0.275 nan 8.370 nan 0.000 0.508 180 S N -0.193 115.568 115.700 0.102 0.000 2.548 180 S HA 0.348 4.821 4.470 0.006 0.000 0.286 180 S C -0.669 173.613 174.600 -0.531 0.000 1.098 180 S CA -0.762 57.296 58.200 -0.236 0.000 0.930 180 S CB 1.711 64.857 63.200 -0.089 0.000 1.070 180 S HN 0.076 nan 8.310 nan 0.000 0.480 181 F N 3.613 122.895 119.950 -1.113 0.000 2.608 181 F HA 0.324 4.855 4.527 0.006 0.000 0.380 181 F C 0.769 176.433 175.800 -0.227 0.000 1.083 181 F CA 0.793 58.397 58.000 -0.661 0.000 1.266 181 F CB 0.316 39.042 39.000 -0.457 0.000 1.076 181 F HN 0.568 nan 8.300 nan 0.000 0.574 182 S N 5.716 121.105 115.700 -0.518 0.000 2.685 182 S HA 0.271 4.744 4.470 0.006 0.000 0.282 182 S C 0.713 175.087 174.600 -0.376 0.000 1.159 182 S CA -0.525 57.500 58.200 -0.292 0.000 0.833 182 S CB 1.239 64.348 63.200 -0.153 0.000 1.151 182 S HN 0.928 nan 8.310 nan 0.000 0.485 183 M N 1.017 120.503 119.600 -0.190 0.000 2.143 183 M HA -0.129 4.355 4.480 0.006 0.000 0.258 183 M C 1.929 178.139 176.300 -0.150 0.000 1.071 183 M CA 2.535 57.752 55.300 -0.140 0.000 1.088 183 M CB -0.826 31.707 32.600 -0.113 0.000 1.360 183 M HN 0.909 nan 8.290 nan 0.000 0.404 184 A N 0.242 122.973 122.820 -0.148 0.000 1.930 184 A HA -0.184 4.139 4.320 0.006 0.000 0.217 184 A C 1.697 179.214 177.584 -0.112 0.000 1.175 184 A CA 1.936 53.918 52.037 -0.091 0.000 0.627 184 A CB -0.810 18.173 19.000 -0.027 0.000 0.815 184 A HN 0.644 nan 8.150 nan 0.000 0.443 185 D N 0.058 120.347 120.400 -0.185 0.000 2.144 185 D HA -0.094 4.550 4.640 0.006 0.000 0.200 185 D C 1.883 178.168 176.300 -0.025 0.000 0.978 185 D CA 1.148 55.110 54.000 -0.063 0.000 0.833 185 D CB -0.242 40.390 40.800 -0.279 0.000 0.961 185 D HN 0.530 nan 8.370 nan 0.000 0.470 186 I N 1.246 121.704 120.570 -0.187 0.000 2.226 186 I HA -0.231 3.942 4.170 0.006 0.000 0.245 186 I C 2.367 178.492 176.117 0.013 0.000 1.100 186 I CA 1.031 62.328 61.300 -0.006 0.000 1.374 186 I CB -0.378 37.631 38.000 0.014 0.000 1.057 186 I HN -0.039 nan 8.210 nan 0.000 0.413 187 T N 0.458 114.989 114.554 -0.039 0.000 2.777 187 T HA -0.106 4.248 4.350 0.006 0.000 0.266 187 T C 2.033 176.666 174.700 -0.111 0.000 1.040 187 T CA 1.214 63.276 62.100 -0.064 0.000 1.141 187 T CB -0.323 68.513 68.868 -0.054 0.000 0.868 187 T HN 0.107 nan 8.240 nan 0.000 0.444 188 V N 1.554 121.374 119.914 -0.157 0.000 2.295 188 V HA -0.157 3.967 4.120 0.006 0.000 0.246 188 V C 2.404 178.486 176.094 -0.019 0.000 1.049 188 V CA 1.456 63.603 62.300 -0.254 0.000 1.024 188 V CB -0.752 30.791 31.823 -0.467 0.000 0.648 188 V HN 0.457 nan 8.190 nan 0.000 0.447 189 I N 0.756 121.446 120.570 0.201 0.000 2.087 189 I HA -0.339 3.834 4.170 0.006 0.000 0.240 189 I C 2.719 178.883 176.117 0.079 0.000 1.054 189 I CA 1.948 63.389 61.300 0.235 0.000 1.311 189 I CB -0.712 37.440 38.000 0.253 0.000 1.024 189 I HN 0.304 nan 8.210 nan 0.000 0.402 190 A N 0.832 123.663 122.820 0.019 0.000 1.940 190 A HA -0.163 4.161 4.320 0.006 0.000 0.219 190 A C 2.441 179.982 177.584 -0.071 0.000 1.176 190 A CA 2.020 54.028 52.037 -0.049 0.000 0.631 190 A CB -1.541 17.392 19.000 -0.111 0.000 0.814 190 A HN 0.516 nan 8.150 nan 0.000 0.446 191 G N -0.168 108.572 108.800 -0.100 0.000 2.440 191 G HA2 -0.184 3.779 3.960 0.006 0.000 0.218 191 G HA3 -0.184 3.779 3.960 0.006 0.000 0.218 191 G C 1.505 176.350 174.900 -0.092 0.000 1.154 191 G CA 1.133 46.180 45.100 -0.088 0.000 0.767 191 G HN 0.465 nan 8.290 nan 0.000 0.552 192 L N 0.049 121.147 121.223 -0.208 0.000 2.240 192 L HA 0.155 4.499 4.340 0.006 0.000 0.211 192 L C 2.740 179.452 176.870 -0.263 0.000 1.106 192 L CA 0.085 54.686 54.840 -0.399 0.000 0.793 192 L CB -0.270 41.222 42.059 -0.946 0.000 0.927 192 L HN 0.179 nan 8.230 nan 0.000 0.446 193 I N -0.584 119.935 120.570 -0.085 0.000 2.208 193 I HA -0.350 3.823 4.170 0.006 0.000 0.245 193 I C 2.455 178.590 176.117 0.030 0.000 1.097 193 I CA 1.817 63.139 61.300 0.036 0.000 1.363 193 I CB -0.282 37.733 38.000 0.025 0.000 1.051 193 I HN 0.169 nan 8.210 nan 0.000 0.413 194 F N 0.991 120.873 119.950 -0.112 0.000 2.146 194 F HA -0.211 4.321 4.527 0.008 0.000 0.298 194 F C 2.629 178.378 175.800 -0.084 0.000 1.096 194 F CA 0.949 58.877 58.000 -0.121 0.000 1.275 194 F CB 0.001 38.923 39.000 -0.131 0.000 1.008 194 F HN 0.011 nan 8.300 nan 0.000 0.480 195 A N 0.106 123.017 122.820 0.152 0.000 1.933 195 A HA -0.167 4.156 4.320 0.006 0.000 0.218 195 A C 2.255 179.882 177.584 0.071 0.000 1.175 195 A CA 1.611 53.686 52.037 0.063 0.000 0.628 195 A CB -1.261 17.720 19.000 -0.032 0.000 0.814 195 A HN 0.428 nan 8.150 nan 0.000 0.444 196 A N -0.101 122.751 122.820 0.054 0.000 1.902 196 A HA -0.087 4.236 4.320 0.006 0.000 0.217 196 A C 2.098 179.729 177.584 0.078 0.000 1.181 196 A CA 1.515 53.594 52.037 0.069 0.000 0.623 196 A CB -0.592 18.466 19.000 0.097 0.000 0.818 196 A HN 0.492 nan 8.150 nan 0.000 0.443 197 I N 0.030 120.647 120.570 0.079 0.000 2.286 197 I HA -0.205 3.969 4.170 0.006 0.000 0.248 197 I C 2.064 178.242 176.117 0.101 0.000 1.115 197 I CA 1.685 63.019 61.300 0.056 0.000 1.392 197 I CB 0.023 38.002 38.000 -0.036 0.000 1.065 197 I HN 0.342 nan 8.210 nan 0.000 0.418 198 V N -3.460 116.551 119.914 0.161 0.000 3.542 198 V HA 0.228 4.352 4.120 0.006 0.000 0.296 198 V C 0.726 176.940 176.094 0.201 0.000 1.364 198 V CA -0.410 62.020 62.300 0.217 0.000 1.118 198 V CB -0.250 31.759 31.823 0.310 0.000 0.972 198 V HN 0.328 nan 8.190 nan 0.000 0.430 199 K N -0.266 120.216 120.400 0.135 0.000 3.117 199 K HA -0.190 4.133 4.320 0.006 0.000 0.269 199 K C -0.267 176.384 176.600 0.085 0.000 1.098 199 K CA 0.908 57.254 56.287 0.098 0.000 0.785 199 K CB -1.981 30.574 32.500 0.091 0.000 1.242 199 K HN 0.622 nan 8.250 nan 0.000 0.491 200 L N 1.585 122.851 121.223 0.072 0.000 2.295 200 L HA 0.167 4.510 4.340 0.006 0.000 0.288 200 L C 0.690 177.544 176.870 -0.027 0.000 1.079 200 L CA 0.217 55.051 54.840 -0.010 0.000 0.830 200 L CB 0.752 42.761 42.059 -0.084 0.000 1.200 200 L HN 0.212 nan 8.230 nan 0.000 0.438 201 Q N 3.371 123.155 119.800 -0.026 0.000 2.313 201 Q HA 0.245 4.589 4.340 0.006 0.000 0.266 201 Q C -0.668 175.302 176.000 -0.049 0.000 0.989 201 Q CA -0.562 55.228 55.803 -0.022 0.000 0.890 201 Q CB 0.994 29.726 28.738 -0.010 0.000 1.200 201 Q HN 0.583 nan 8.270 nan 0.000 0.396 202 V N 7.719 127.604 119.914 -0.049 0.000 2.509 202 V HA 0.040 4.163 4.120 0.006 0.000 0.297 202 V C -1.949 174.102 176.094 -0.073 0.000 1.014 202 V CA -0.949 61.307 62.300 -0.074 0.000 1.127 202 V CB 0.045 31.837 31.823 -0.052 0.000 0.925 202 V HN 0.838 nan 8.190 nan 0.000 0.480 203 P HA 0.057 nan 4.420 nan 0.000 0.266 203 P C 1.024 178.287 177.300 -0.060 0.000 1.195 203 P CA -0.065 62.983 63.100 -0.085 0.000 0.768 203 P CB 0.622 32.246 31.700 -0.125 0.000 0.838 204 E N 2.690 122.880 120.200 -0.017 0.000 2.114 204 E HA -0.258 4.096 4.350 0.006 0.000 0.199 204 E C 1.527 178.128 176.600 0.001 0.000 1.008 204 E CA 1.505 57.904 56.400 -0.001 0.000 0.810 204 E CB -0.038 29.668 29.700 0.011 0.000 0.739 204 E HN 0.618 nan 8.360 nan 0.000 0.456 205 E N -0.103 120.105 120.200 0.013 0.000 2.401 205 E HA -0.141 4.213 4.350 0.006 0.000 0.199 205 E C 0.762 177.365 176.600 0.006 0.000 1.023 205 E CA 0.438 56.857 56.400 0.032 0.000 0.859 205 E CB -0.513 29.239 29.700 0.086 0.000 0.780 205 E HN 0.111 nan 8.360 nan 0.000 0.523 206 C N 2.530 121.797 119.300 -0.055 0.000 2.865 206 C HA 0.281 4.744 4.460 0.006 0.000 0.545 206 C C 1.339 176.318 174.990 -0.019 0.000 1.154 206 C CA -0.664 58.312 59.018 -0.070 0.000 1.375 206 C CB -1.562 26.078 27.740 -0.167 0.000 1.627 206 C HN 0.362 nan 8.230 nan 0.000 0.623 207 E N 1.798 122.000 120.200 0.004 0.000 2.072 207 E HA -0.131 4.222 4.350 0.006 0.000 0.191 207 E C 2.322 178.947 176.600 0.041 0.000 0.985 207 E CA 1.493 57.907 56.400 0.023 0.000 0.801 207 E CB -0.018 29.695 29.700 0.021 0.000 0.750 207 E HN 0.757 nan 8.360 nan 0.000 0.452 208 A N 0.672 123.509 122.820 0.028 0.000 1.883 208 A HA -0.194 4.130 4.320 0.006 0.000 0.217 208 A C 2.140 179.775 177.584 0.085 0.000 1.186 208 A CA 1.309 53.371 52.037 0.042 0.000 0.624 208 A CB -0.732 18.265 19.000 -0.004 0.000 0.822 208 A HN 0.276 nan 8.150 nan 0.000 0.444 209 L N -0.088 121.160 121.223 0.042 0.000 2.012 209 L HA -0.178 4.165 4.340 0.006 0.000 0.210 209 L C 2.533 179.540 176.870 0.229 0.000 1.073 209 L CA 2.083 56.971 54.840 0.081 0.000 0.748 209 L CB -0.591 41.468 42.059 -0.000 0.000 0.891 209 L HN 0.377 nan 8.230 nan 0.000 0.431 210 R N -0.872 119.723 120.500 0.158 0.000 2.070 210 R HA -0.099 4.245 4.340 0.006 0.000 0.233 210 R C 2.262 178.684 176.300 0.203 0.000 1.137 210 R CA 1.326 57.537 56.100 0.184 0.000 0.945 210 R CB -0.773 29.588 30.300 0.102 0.000 0.845 210 R HN 0.502 nan 8.270 nan 0.000 0.430 211 A N 0.751 123.664 122.820 0.155 0.000 1.865 211 A HA -0.235 4.089 4.320 0.006 0.000 0.217 211 A C 1.970 179.651 177.584 0.162 0.000 1.191 211 A CA 1.495 53.605 52.037 0.122 0.000 0.623 211 A CB -1.082 17.974 19.000 0.093 0.000 0.826 211 A HN 0.640 nan 8.150 nan 0.000 0.444 212 W N -0.770 120.551 121.300 0.034 0.000 2.321 212 W HA -0.274 4.391 4.660 0.008 0.000 0.306 212 W C 2.025 178.602 176.519 0.097 0.000 1.217 212 W CA 2.239 59.608 57.345 0.039 0.000 1.257 212 W CB -0.448 29.030 29.460 0.031 0.000 1.145 212 W HN 0.482 nan 8.180 nan 0.000 0.509 213 Y N 1.562 122.015 120.300 0.254 0.000 2.163 213 Y HA -0.183 4.371 4.550 0.006 0.000 0.288 213 Y C 2.286 178.132 175.900 -0.090 0.000 1.136 213 Y CA 2.488 60.625 58.100 0.062 0.000 1.147 213 Y CB -0.892 37.675 38.460 0.178 0.000 0.987 213 Y HN -0.122 nan 8.280 nan 0.000 0.509 214 K N -0.134 120.163 120.400 -0.172 0.000 2.103 214 K HA -0.167 4.157 4.320 0.006 0.000 0.207 214 K C 2.253 178.700 176.600 -0.254 0.000 1.048 214 K CA 1.631 57.764 56.287 -0.257 0.000 0.930 214 K CB -0.154 32.285 32.500 -0.103 0.000 0.716 214 K HN 0.263 nan 8.250 nan 0.000 0.444 215 R N -0.302 120.067 120.500 -0.218 0.000 2.075 215 R HA -0.007 4.336 4.340 0.006 0.000 0.232 215 R C 2.134 178.242 176.300 -0.321 0.000 1.126 215 R CA 1.181 57.139 56.100 -0.237 0.000 0.963 215 R CB -0.133 30.040 30.300 -0.211 0.000 0.858 215 R HN 0.148 nan 8.270 nan 0.000 0.435 216 M N 0.756 120.076 119.600 -0.467 0.000 2.213 216 M HA -0.152 4.332 4.480 0.006 0.000 0.263 216 M C 1.859 177.961 176.300 -0.331 0.000 1.062 216 M CA 1.578 56.604 55.300 -0.457 0.000 1.105 216 M CB -0.712 31.493 32.600 -0.658 0.000 1.385 216 M HN 0.168 nan 8.290 nan 0.000 0.417 217 Q N -0.279 119.278 119.800 -0.404 0.000 2.508 217 Q HA -0.163 4.181 4.340 0.006 0.000 0.214 217 Q C 1.365 177.231 176.000 -0.224 0.000 0.979 217 Q CA 0.752 56.353 55.803 -0.335 0.000 0.911 217 Q CB 0.061 28.540 28.738 -0.433 0.000 0.969 217 Q HN 0.511 nan 8.270 nan 0.000 0.504 218 Q N -0.431 119.242 119.800 -0.211 0.000 2.281 218 Q HA 0.115 4.458 4.340 0.006 0.000 0.215 218 Q C 0.109 176.015 176.000 -0.156 0.000 0.867 218 Q CA -0.000 55.706 55.803 -0.161 0.000 0.940 218 Q CB 0.498 29.149 28.738 -0.143 0.000 1.111 218 Q HN 0.206 nan 8.270 nan 0.000 0.513 219 R N 2.155 122.543 120.500 -0.188 0.000 2.522 219 R HA 0.001 4.344 4.340 0.006 0.000 0.284 219 R C -1.594 174.603 176.300 -0.170 0.000 1.032 219 R CA -1.201 54.775 56.100 -0.206 0.000 1.049 219 R CB 0.598 30.721 30.300 -0.294 0.000 0.956 219 R HN -0.136 nan 8.270 nan 0.000 0.422 220 P HA -0.226 nan 4.420 nan 0.000 0.216 220 P C 1.098 178.338 177.300 -0.100 0.000 1.153 220 P CA 1.843 64.876 63.100 -0.112 0.000 0.858 220 P CB 0.130 31.769 31.700 -0.102 0.000 0.789 221 S N -1.486 114.142 115.700 -0.119 0.000 2.382 221 S HA -0.121 4.352 4.470 0.006 0.000 0.228 221 S C 1.923 176.490 174.600 -0.054 0.000 1.027 221 S CA 1.643 59.797 58.200 -0.076 0.000 0.991 221 S CB -1.641 61.511 63.200 -0.080 0.000 0.823 221 S HN -0.010 nan 8.310 nan 0.000 0.469 222 V N 1.823 121.691 119.914 -0.078 0.000 2.446 222 V HA 0.037 4.161 4.120 0.006 0.000 0.244 222 V C 2.669 178.718 176.094 -0.075 0.000 1.039 222 V CA 1.617 63.881 62.300 -0.059 0.000 1.045 222 V CB -0.771 31.008 31.823 -0.072 0.000 0.681 222 V HN 0.447 nan 8.190 nan 0.000 0.459 223 K N 0.670 121.013 120.400 -0.095 0.000 2.020 223 K HA -0.251 4.073 4.320 0.006 0.000 0.212 223 K C 2.240 178.797 176.600 -0.071 0.000 1.050 223 K CA 1.856 58.089 56.287 -0.090 0.000 0.929 223 K CB -0.170 32.274 32.500 -0.093 0.000 0.714 223 K HN 0.342 nan 8.250 nan 0.000 0.443 224 K N 0.407 120.769 120.400 -0.063 0.000 2.063 224 K HA -0.196 4.127 4.320 0.006 0.000 0.208 224 K C 2.188 178.755 176.600 -0.056 0.000 1.048 224 K CA 1.547 57.803 56.287 -0.053 0.000 0.928 224 K CB -0.253 32.221 32.500 -0.043 0.000 0.713 224 K HN 0.161 nan 8.250 nan 0.000 0.442 225 L N 1.639 122.828 121.223 -0.056 0.000 1.989 225 L HA -0.119 4.225 4.340 0.006 0.000 0.211 225 L C 0.911 177.742 176.870 -0.064 0.000 1.071 225 L CA 1.317 56.119 54.840 -0.063 0.000 0.749 225 L CB -0.289 41.741 42.059 -0.048 0.000 0.890 225 L HN 0.020 nan 8.230 nan 0.000 0.431 226 L N 0.000 121.188 121.223 -0.059 0.000 2.949 226 L HA 0.000 4.343 4.340 0.006 0.000 0.249 226 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 226 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502