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 1tc5_1_C DATA FIRST_RESID 9 DATA SEQUENCE MTIRVMLQAM DQGHLLVNNV DKYVRAGRGV MVYIAFLSDR DSAPITDEAL DATA SEQUENCE RHAVGVLLHT KIFTHFSPEK MINQPQSLEE CPEMDILIVP QASLGGKVKG DATA SEQUENCE RSVQFHQLVA KDVGAALYDR FCHFVRVARG VDESRVDANG APRSEGDAPK DATA SEQUENCE AEGWIKYNSR VISGTFGNRQ GLRFESEGPF THMFDI 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.369 176.300 0.115 0.000 1.140 9 M CA 0.000 55.357 55.300 0.095 0.000 0.988 9 M CB 0.000 32.660 32.600 0.101 0.000 1.302 10 T N 4.337 118.959 114.554 0.114 0.000 2.795 10 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 10 T C -0.061 174.701 174.700 0.103 0.000 0.980 10 T CA -0.358 61.802 62.100 0.101 0.000 1.012 10 T CB 0.983 69.894 68.868 0.073 0.000 0.936 10 T HN 0.435 nan 8.240 nan 0.000 0.457 11 I N 3.348 123.970 120.570 0.086 0.000 2.297 11 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 11 I C 0.635 176.714 176.117 -0.065 0.000 1.033 11 I CA -0.443 60.837 61.300 -0.033 0.000 1.253 11 I CB 0.589 38.600 38.000 0.017 0.000 1.396 11 I HN 0.310 nan 8.210 nan 0.000 0.476 12 R N 6.999 127.423 120.500 -0.128 0.000 2.229 12 R HA 0.622 4.962 4.340 -0.000 0.000 0.328 12 R C -1.048 175.181 176.300 -0.119 0.000 1.009 12 R CA -0.528 55.529 56.100 -0.071 0.000 0.864 12 R CB 1.097 31.372 30.300 -0.041 0.000 1.085 12 R HN 0.540 nan 8.270 nan 0.000 0.453 13 V N 2.802 122.686 119.914 -0.050 0.000 2.540 13 V HA 0.575 4.694 4.120 -0.000 0.000 0.302 13 V C -0.411 175.644 176.094 -0.065 0.000 1.035 13 V CA -1.131 61.135 62.300 -0.057 0.000 0.873 13 V CB 1.954 33.762 31.823 -0.025 0.000 0.992 13 V HN 0.628 nan 8.190 nan 0.000 0.428 14 M N 5.707 125.274 119.600 -0.055 0.000 2.238 14 M HA 0.640 5.120 4.480 -0.000 0.000 0.350 14 M C -0.845 175.347 176.300 -0.180 0.000 1.138 14 M CA -0.524 54.700 55.300 -0.127 0.000 1.040 14 M CB 1.078 33.623 32.600 -0.092 0.000 1.639 14 M HN 0.639 nan 8.290 nan 0.000 0.451 15 L N 3.132 124.252 121.223 -0.171 0.000 2.356 15 L HA 0.544 4.884 4.340 -0.000 0.000 0.277 15 L C -0.338 176.568 176.870 0.060 0.000 0.996 15 L CA -0.527 54.291 54.840 -0.036 0.000 0.822 15 L CB 1.947 44.040 42.059 0.056 0.000 1.256 15 L HN 0.661 nan 8.230 nan 0.000 0.413 16 Q N 1.835 121.585 119.800 -0.084 0.000 2.375 16 Q HA 0.615 4.955 4.340 -0.000 0.000 0.271 16 Q C -0.571 175.243 176.000 -0.311 0.000 1.074 16 Q CA -0.894 54.855 55.803 -0.090 0.000 0.808 16 Q CB 2.986 31.618 28.738 -0.176 0.000 1.327 16 Q HN 0.758 nan 8.270 nan 0.000 0.441 17 A N 3.008 125.559 122.820 -0.449 0.000 2.476 17 A HA 0.219 4.538 4.320 -0.000 0.000 0.275 17 A C -0.314 177.287 177.584 0.028 0.000 1.133 17 A CA 0.285 51.922 52.037 -0.667 0.000 0.797 17 A CB -0.241 18.232 19.000 -0.878 0.000 1.081 17 A HN 0.779 nan 8.150 nan 0.000 0.510 18 M N 2.599 122.348 119.600 0.248 0.000 2.300 18 M HA 0.291 4.771 4.480 -0.000 0.000 0.348 18 M C 0.158 176.587 176.300 0.214 0.000 1.151 18 M CA -0.336 55.133 55.300 0.281 0.000 1.046 18 M CB 1.434 34.248 32.600 0.357 0.000 1.647 18 M HN 0.801 nan 8.290 nan 0.000 0.451 19 D N 1.530 121.948 120.400 0.030 0.000 2.369 19 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 19 D C -0.427 175.889 176.300 0.027 0.000 0.967 19 D CA 1.140 55.176 54.000 0.061 0.000 0.905 19 D CB 0.804 41.640 40.800 0.060 0.000 1.044 19 D HN 0.552 nan 8.370 nan 0.000 0.487 20 Q N -0.492 119.285 119.800 -0.038 0.000 2.345 20 Q HA 0.621 4.961 4.340 -0.000 0.000 0.275 20 Q C -0.772 175.250 176.000 0.038 0.000 1.063 20 Q CA -0.835 54.947 55.803 -0.034 0.000 0.819 20 Q CB 2.237 30.969 28.738 -0.010 0.000 1.356 20 Q HN 0.173 nan 8.270 nan 0.000 0.418 21 G N 1.113 109.939 108.800 0.044 0.000 2.620 21 G HA2 0.673 4.632 3.960 -0.000 0.000 0.301 21 G HA3 0.673 4.632 3.960 -0.000 0.000 0.301 21 G C -1.326 173.601 174.900 0.045 0.000 1.347 21 G CA -0.349 44.867 45.100 0.193 0.000 0.971 21 G HN 0.516 nan 8.290 nan 0.000 0.488 22 H N 0.960 120.122 119.070 0.154 0.000 2.689 22 H HA 0.456 5.011 4.556 -0.001 0.000 0.346 22 H C -1.391 174.116 175.328 0.299 0.000 1.037 22 H CA -0.626 55.529 56.048 0.178 0.000 1.234 22 H CB 2.825 32.623 29.762 0.059 0.000 1.572 22 H HN 0.356 nan 8.280 nan 0.000 0.524 23 L N 3.963 125.422 121.223 0.395 0.000 2.356 23 L HA 0.269 4.609 4.340 -0.000 0.000 0.277 23 L C -1.148 175.786 176.870 0.106 0.000 0.996 23 L CA -0.868 54.130 54.840 0.265 0.000 0.822 23 L CB 1.547 43.702 42.059 0.160 0.000 1.256 23 L HN 0.455 nan 8.230 nan 0.000 0.413 24 L N 5.986 127.134 121.223 -0.125 0.000 2.361 24 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 24 L C 0.688 177.417 176.870 -0.235 0.000 1.113 24 L CA 0.537 55.056 54.840 -0.535 0.000 0.849 24 L CB 1.211 42.935 42.059 -0.559 0.000 1.155 24 L HN 0.627 nan 8.230 nan 0.000 0.452 25 V N 1.178 120.970 119.914 -0.203 0.000 3.645 25 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 25 V C 0.832 176.877 176.094 -0.083 0.000 1.356 25 V CA 0.754 62.999 62.300 -0.092 0.000 1.051 25 V CB -0.223 31.579 31.823 -0.034 0.000 0.828 25 V HN 0.908 nan 8.190 nan 0.000 0.441 26 N N -0.352 118.280 118.700 -0.114 0.000 2.197 26 N HA 0.146 4.886 4.740 -0.000 0.000 0.228 26 N C 0.467 175.927 175.510 -0.083 0.000 1.212 26 N CA 0.237 53.240 53.050 -0.078 0.000 0.883 26 N CB -0.310 38.141 38.487 -0.060 0.000 1.107 26 N HN 0.381 nan 8.380 nan 0.000 0.519 27 N N -1.087 117.548 118.700 -0.108 0.000 2.900 27 N HA -0.145 4.595 4.740 -0.000 0.000 0.240 27 N C 0.089 175.552 175.510 -0.079 0.000 0.953 27 N CA 1.141 54.136 53.050 -0.092 0.000 0.950 27 N CB -1.121 37.325 38.487 -0.068 0.000 1.102 27 N HN 0.306 nan 8.380 nan 0.000 0.593 28 V N -0.438 119.421 119.914 -0.091 0.000 4.508 28 V HA 0.193 4.313 4.120 -0.000 0.000 0.169 28 V C 0.987 177.050 176.094 -0.051 0.000 1.084 28 V CA 1.108 63.376 62.300 -0.053 0.000 1.371 28 V CB 0.316 32.120 31.823 -0.032 0.000 1.878 28 V HN 0.283 nan 8.190 nan 0.000 0.506 29 D N -0.986 119.382 120.400 -0.053 0.000 2.497 29 D HA 0.069 4.708 4.640 -0.000 0.000 0.256 29 D C 0.371 176.694 176.300 0.038 0.000 1.273 29 D CA -0.174 53.849 54.000 0.039 0.000 0.812 29 D CB 0.069 40.922 40.800 0.089 0.000 1.190 29 D HN 0.356 nan 8.370 nan 0.000 0.524 30 K N 0.878 121.217 120.400 -0.101 0.000 2.284 30 K HA 0.270 4.590 4.320 -0.000 0.000 0.287 30 K C -1.275 175.218 176.600 -0.179 0.000 1.081 30 K CA -0.392 55.870 56.287 -0.043 0.000 0.910 30 K CB 0.379 32.856 32.500 -0.038 0.000 1.088 30 K HN -0.147 nan 8.250 nan 0.000 0.478 31 Y N 2.485 122.818 120.300 0.054 0.000 2.360 31 Y HA 0.262 4.812 4.550 -0.000 0.000 0.337 31 Y C 0.171 176.108 175.900 0.062 0.000 1.039 31 Y CA -0.961 57.185 58.100 0.077 0.000 1.109 31 Y CB 1.697 40.235 38.460 0.129 0.000 1.201 31 Y HN 0.277 nan 8.280 nan 0.000 0.458 32 V N 1.043 121.066 119.914 0.180 0.000 2.612 32 V HA 0.706 4.825 4.120 -0.000 0.000 0.301 32 V C -0.389 175.752 176.094 0.078 0.000 1.046 32 V CA -1.231 61.131 62.300 0.103 0.000 0.946 32 V CB 1.657 33.519 31.823 0.064 0.000 1.003 32 V HN 0.771 nan 8.190 nan 0.000 0.459 33 R N 2.275 122.767 120.500 -0.012 0.000 2.664 33 R HA 0.871 5.210 4.340 -0.000 0.000 0.286 33 R C -0.510 175.728 176.300 -0.104 0.000 0.967 33 R CA -0.380 55.640 56.100 -0.133 0.000 0.933 33 R CB 2.219 32.378 30.300 -0.236 0.000 1.146 33 R HN 1.074 nan 8.270 nan 0.000 0.468 34 A N 0.969 123.719 122.820 -0.116 0.000 2.423 34 A HA 0.791 5.110 4.320 -0.000 0.000 0.304 34 A C -0.196 177.310 177.584 -0.131 0.000 1.104 34 A CA -0.510 51.479 52.037 -0.080 0.000 0.757 34 A CB 1.820 20.820 19.000 0.001 0.000 1.313 34 A HN 0.767 nan 8.150 nan 0.000 0.423 35 G N -0.331 108.397 108.800 -0.120 0.000 2.849 35 G HA2 0.495 4.455 3.960 -0.000 0.000 0.174 35 G HA3 0.495 4.455 3.960 -0.000 0.000 0.174 35 G C 0.141 175.044 174.900 0.004 0.000 1.370 35 G CA -0.723 44.292 45.100 -0.141 0.000 1.040 35 G HN 0.894 nan 8.290 nan 0.000 0.582 36 R N -0.468 120.084 120.500 0.087 0.000 2.590 36 R HA 0.483 4.823 4.340 -0.000 0.000 0.274 36 R C 0.590 176.914 176.300 0.040 0.000 1.061 36 R CA 1.304 57.459 56.100 0.092 0.000 1.081 36 R CB 0.218 30.590 30.300 0.121 0.000 0.984 36 R HN 0.916 nan 8.270 nan 0.000 0.448 37 G N 1.440 110.295 108.800 0.093 0.000 2.553 37 G HA2 0.110 4.069 3.960 -0.000 0.000 0.106 37 G HA3 0.110 4.069 3.960 -0.000 0.000 0.106 37 G C -1.694 173.361 174.900 0.257 0.000 1.126 37 G CA -0.312 44.849 45.100 0.101 0.000 1.075 37 G HN 0.542 nan 8.290 nan 0.000 0.472 38 V N 1.208 121.199 119.914 0.129 0.000 2.656 38 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 38 V C -0.124 176.006 176.094 0.060 0.000 1.051 38 V CA -0.393 61.932 62.300 0.041 0.000 0.893 38 V CB 1.716 33.593 31.823 0.090 0.000 0.999 38 V HN 0.828 nan 8.190 nan 0.000 0.426 39 M N 4.955 124.563 119.600 0.013 0.000 2.180 39 M HA 0.651 5.131 4.480 -0.000 0.000 0.350 39 M C -1.565 174.670 176.300 -0.108 0.000 1.125 39 M CA -0.397 54.885 55.300 -0.029 0.000 1.031 39 M CB 1.395 33.910 32.600 -0.143 0.000 1.623 39 M HN 0.475 nan 8.290 nan 0.000 0.451 40 V N 6.233 126.155 119.914 0.013 0.000 2.378 40 V HA 0.371 4.490 4.120 -0.000 0.000 0.288 40 V C -1.086 175.119 176.094 0.185 0.000 1.016 40 V CA -0.686 61.649 62.300 0.059 0.000 0.840 40 V CB 1.144 33.067 31.823 0.167 0.000 0.994 40 V HN 0.623 nan 8.190 nan 0.000 0.431 41 Y N 4.955 125.228 120.300 -0.045 0.000 2.313 41 Y HA 0.649 5.198 4.550 -0.000 0.000 0.332 41 Y C 0.140 175.977 175.900 -0.104 0.000 1.071 41 Y CA -1.510 56.550 58.100 -0.067 0.000 1.169 41 Y CB 1.467 39.873 38.460 -0.091 0.000 1.192 41 Y HN 0.531 nan 8.280 nan 0.000 0.487 42 I N 2.369 122.950 120.570 0.019 0.000 2.582 42 I HA 0.811 4.981 4.170 -0.000 0.000 0.292 42 I C -1.279 174.672 176.117 -0.278 0.000 1.066 42 I CA -0.579 60.595 61.300 -0.210 0.000 1.053 42 I CB 1.471 39.265 38.000 -0.343 0.000 1.241 42 I HN 0.655 nan 8.210 nan 0.000 0.421 43 A N 6.220 128.798 122.820 -0.404 0.000 2.435 43 A HA 0.797 5.117 4.320 -0.000 0.000 0.304 43 A C -1.781 175.486 177.584 -0.529 0.000 1.064 43 A CA -0.359 51.487 52.037 -0.317 0.000 0.727 43 A CB 1.004 19.934 19.000 -0.117 0.000 1.284 43 A HN 0.542 nan 8.150 nan 0.000 0.415 44 F N 1.643 121.625 119.950 0.053 0.000 2.402 44 F HA 0.621 5.148 4.527 -0.000 0.000 0.355 44 F C -0.022 175.815 175.800 0.062 0.000 1.123 44 F CA -0.355 57.678 58.000 0.055 0.000 1.021 44 F CB 1.469 40.509 39.000 0.066 0.000 1.160 44 F HN 0.352 nan 8.300 nan 0.000 0.451 45 L N 2.063 123.398 121.223 0.188 0.000 2.323 45 L HA 0.812 5.152 4.340 -0.000 0.000 0.265 45 L C -0.243 176.705 176.870 0.131 0.000 1.012 45 L CA -0.885 54.037 54.840 0.136 0.000 0.820 45 L CB 2.284 44.397 42.059 0.091 0.000 1.334 45 L HN 0.570 nan 8.230 nan 0.000 0.427 46 S N -0.268 115.499 115.700 0.110 0.000 2.537 46 S HA 0.410 4.880 4.470 -0.000 0.000 0.270 46 S C -1.674 172.973 174.600 0.079 0.000 1.142 46 S CA -0.835 57.421 58.200 0.094 0.000 0.870 46 S CB 1.734 64.991 63.200 0.094 0.000 1.112 46 S HN 0.601 nan 8.310 nan 0.000 0.466 47 D N 2.165 122.603 120.400 0.063 0.000 2.348 47 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 47 D C 1.650 177.976 176.300 0.044 0.000 1.110 47 D CA -0.199 53.831 54.000 0.050 0.000 0.967 47 D CB 0.682 41.506 40.800 0.040 0.000 1.139 47 D HN 0.664 nan 8.370 nan 0.000 0.466 48 R N 0.526 121.046 120.500 0.032 0.000 2.105 48 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 48 R C 1.398 177.711 176.300 0.021 0.000 1.135 48 R CA 2.333 58.447 56.100 0.023 0.000 0.967 48 R CB -1.716 nan 30.300 nan 0.000 0.861 48 R HN 0.736 nan 8.270 nan 0.000 0.442 49 D N -0.204 120.208 120.400 0.021 0.000 2.643 49 D HA 0.492 5.131 4.640 -0.000 0.000 0.244 49 D C -0.153 176.161 176.300 0.023 0.000 1.257 49 D CA 0.121 54.132 54.000 0.019 0.000 0.831 49 D CB 0.270 nan 40.800 nan 0.000 1.043 49 D HN 0.449 nan 8.370 nan 0.000 0.488 50 S N 0.012 115.730 115.700 0.030 0.000 2.525 50 S HA 0.662 5.132 4.470 -0.000 0.000 0.278 50 S C 0.586 175.206 174.600 0.033 0.000 1.234 50 S CA -0.316 57.904 58.200 0.035 0.000 1.058 50 S CB 1.379 64.607 63.200 0.047 0.000 0.983 50 S HN 0.800 nan 8.310 nan 0.000 0.495 51 A N 5.430 128.269 122.820 0.031 0.000 2.477 51 A HA 0.475 4.795 4.320 -0.000 0.000 0.246 51 A C -1.991 175.616 177.584 0.037 0.000 1.078 51 A CA -1.091 50.963 52.037 0.029 0.000 0.770 51 A CB -0.467 18.547 19.000 0.024 0.000 1.011 51 A HN 0.560 nan 8.150 nan 0.000 0.494 52 P HA 0.172 nan 4.420 nan 0.000 0.271 52 P C -0.548 176.780 177.300 0.046 0.000 1.233 52 P CA 0.006 63.127 63.100 0.035 0.000 0.789 52 P CB 0.423 32.135 31.700 0.020 0.000 0.951 53 I N 1.219 121.822 120.570 0.054 0.000 2.396 53 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 53 I C 1.532 177.689 176.117 0.066 0.000 1.056 53 I CA -0.050 61.297 61.300 0.078 0.000 1.365 53 I CB 0.622 38.692 38.000 0.115 0.000 1.407 53 I HN 0.401 nan 8.210 nan 0.000 0.509 54 T N 0.313 114.913 114.554 0.076 0.000 2.824 54 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 54 T C 0.811 175.584 174.700 0.121 0.000 0.975 54 T CA -0.656 61.489 62.100 0.076 0.000 0.966 54 T CB 1.263 70.165 68.868 0.057 0.000 1.054 54 T HN 0.472 nan 8.240 nan 0.000 0.533 55 D N 0.025 120.508 120.400 0.138 0.000 2.104 55 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 55 D C 1.978 178.346 176.300 0.114 0.000 0.994 55 D CA 1.631 55.769 54.000 0.230 0.000 0.830 55 D CB -0.300 40.644 40.800 0.240 0.000 0.959 55 D HN 0.855 nan 8.370 nan 0.000 0.452 56 E N 0.427 120.661 120.200 0.056 0.000 2.058 56 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 56 E C 1.838 178.460 176.600 0.036 0.000 0.997 56 E CA 1.754 58.158 56.400 0.006 0.000 0.801 56 E CB -0.428 29.279 29.700 0.012 0.000 0.746 56 E HN 0.185 nan 8.360 nan 0.000 0.450 57 A N 0.499 123.369 122.820 0.083 0.000 1.933 57 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 57 A C 2.356 180.063 177.584 0.205 0.000 1.175 57 A CA 1.367 53.489 52.037 0.142 0.000 0.628 57 A CB -0.696 18.381 19.000 0.129 0.000 0.814 57 A HN 0.373 nan 8.150 nan 0.000 0.444 58 L N -1.187 120.159 121.223 0.204 0.000 2.046 58 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 58 L C 2.893 179.838 176.870 0.124 0.000 1.077 58 L CA 1.330 56.353 54.840 0.305 0.000 0.747 58 L CB -0.411 41.936 42.059 0.480 0.000 0.896 58 L HN 0.378 nan 8.230 nan 0.000 0.432 59 R N -1.124 119.259 120.500 -0.195 0.000 2.115 59 R HA -0.206 4.133 4.340 -0.000 0.000 0.230 59 R C 2.256 178.471 176.300 -0.142 0.000 1.111 59 R CA 1.435 57.292 56.100 -0.405 0.000 0.976 59 R CB -0.463 29.497 30.300 -0.568 0.000 0.870 59 R HN 0.430 nan 8.270 nan 0.000 0.445 60 H N 0.671 119.690 119.070 -0.084 0.000 2.353 60 H HA -0.008 4.547 4.556 -0.001 0.000 0.300 60 H C 1.816 177.148 175.328 0.008 0.000 1.090 60 H CA 1.802 57.833 56.048 -0.029 0.000 1.327 60 H CB -0.083 29.679 29.762 0.001 0.000 1.383 60 H HN 0.187 nan 8.280 nan 0.000 0.508 61 A N 0.171 122.933 122.820 -0.098 0.000 1.972 61 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 61 A C 2.644 180.234 177.584 0.010 0.000 1.169 61 A CA 1.553 53.562 52.037 -0.047 0.000 0.635 61 A CB -0.832 18.315 19.000 0.244 0.000 0.810 61 A HN 0.363 nan 8.150 nan 0.000 0.446 62 V N -0.283 119.620 119.914 -0.019 0.000 2.453 62 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 62 V C 2.783 178.727 176.094 -0.250 0.000 1.048 62 V CA 1.698 63.923 62.300 -0.126 0.000 1.049 62 V CB -1.208 30.466 31.823 -0.248 0.000 0.672 62 V HN 0.602 nan 8.190 nan 0.000 0.457 63 G N -0.120 108.476 108.800 -0.341 0.000 2.440 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 63 G C 1.670 176.305 174.900 -0.442 0.000 1.154 63 G CA 1.287 46.029 45.100 -0.597 0.000 0.767 63 G HN 0.381 nan 8.290 nan 0.000 0.552 64 V N 0.708 120.445 119.914 -0.295 0.000 2.295 64 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 64 V C 2.678 178.742 176.094 -0.050 0.000 1.049 64 V CA 1.620 63.813 62.300 -0.179 0.000 1.024 64 V CB -0.470 31.213 31.823 -0.233 0.000 0.648 64 V HN 0.367 nan 8.190 nan 0.000 0.447 65 L N -0.235 120.985 121.223 -0.004 0.000 2.042 65 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 65 L C 2.054 178.960 176.870 0.060 0.000 1.076 65 L CA 2.132 57.029 54.840 0.095 0.000 0.749 65 L CB -0.432 41.710 42.059 0.138 0.000 0.893 65 L HN 0.247 nan 8.230 nan 0.000 0.432 66 L N -2.420 118.762 121.223 -0.069 0.000 2.354 66 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 66 L C 2.105 179.017 176.870 0.071 0.000 1.091 66 L CA 0.447 55.266 54.840 -0.035 0.000 0.828 66 L CB -0.467 41.519 42.059 -0.121 0.000 0.973 66 L HN 0.341 nan 8.230 nan 0.000 0.461 67 H N -1.170 117.913 119.070 0.022 0.000 2.547 67 H HA 0.095 4.651 4.556 -0.001 0.000 0.272 67 H C 0.386 175.723 175.328 0.016 0.000 0.971 67 H CA -0.156 55.900 56.048 0.013 0.000 1.245 67 H CB 0.399 30.154 29.762 -0.011 0.000 1.440 67 H HN 0.115 nan 8.280 nan 0.000 0.540 68 T N 2.226 116.853 114.554 0.120 0.000 2.870 68 T HA 0.080 4.430 4.350 -0.000 0.000 0.300 68 T C 0.165 174.900 174.700 0.059 0.000 0.989 68 T CA -0.282 61.846 62.100 0.048 0.000 1.139 68 T CB 1.008 69.868 68.868 -0.012 0.000 0.920 68 T HN 0.178 nan 8.240 nan 0.000 0.537 69 K N 3.602 124.020 120.400 0.029 0.000 2.315 69 K HA 0.304 4.623 4.320 -0.000 0.000 0.291 69 K C 0.303 176.858 176.600 -0.074 0.000 1.074 69 K CA -0.081 56.223 56.287 0.028 0.000 0.936 69 K CB 0.373 32.894 32.500 0.035 0.000 1.049 69 K HN 0.559 nan 8.250 nan 0.000 0.471 70 I N 1.511 121.981 120.570 -0.166 0.000 3.518 70 I HA 0.115 4.285 4.170 -0.000 0.000 0.260 70 I C 0.099 175.894 176.117 -0.537 0.000 1.148 70 I CA -0.084 60.877 61.300 -0.565 0.000 1.440 70 I CB 0.204 37.631 38.000 -0.955 0.000 1.485 70 I HN 0.272 nan 8.210 nan 0.000 0.456 71 F N 1.188 121.051 119.950 -0.144 0.000 2.399 71 F HA 0.275 4.801 4.527 -0.001 0.000 0.328 71 F C 1.411 177.053 175.800 -0.264 0.000 1.084 71 F CA -0.565 57.311 58.000 -0.207 0.000 1.053 71 F CB 1.010 39.677 39.000 -0.554 0.000 1.209 71 F HN -0.065 nan 8.300 nan 0.000 0.502 72 T N -3.819 110.786 114.554 0.085 0.000 3.044 72 T HA 0.013 4.363 4.350 -0.000 0.000 0.260 72 T C 0.885 175.631 174.700 0.077 0.000 1.019 72 T CA 0.259 62.377 62.100 0.030 0.000 0.921 72 T CB -0.466 68.402 68.868 -0.001 0.000 1.053 72 T HN 0.693 nan 8.240 nan 0.000 0.533 73 H N -0.207 118.788 119.070 -0.126 0.000 2.586 73 H HA 0.346 4.902 4.556 -0.001 0.000 0.273 73 H C 0.957 176.350 175.328 0.108 0.000 0.997 73 H CA -1.252 54.788 56.048 -0.012 0.000 1.177 73 H CB -0.781 28.990 29.762 0.015 0.000 1.471 73 H HN 0.245 nan 8.280 nan 0.000 0.538 74 F N 2.018 121.994 119.950 0.043 0.000 2.171 74 F HA 0.054 4.580 4.527 -0.000 0.000 0.300 74 F C 0.840 176.573 175.800 -0.111 0.000 1.090 74 F CA 0.722 58.640 58.000 -0.137 0.000 1.293 74 F CB -0.384 38.610 39.000 -0.009 0.000 1.013 74 F HN 0.048 nan 8.300 nan 0.000 0.486 75 S N 1.643 117.439 115.700 0.160 0.000 2.150 75 S HA 0.228 4.697 4.470 -0.000 0.000 0.171 75 S C -1.749 172.893 174.600 0.069 0.000 1.620 75 S CA -0.989 57.266 58.200 0.092 0.000 1.190 75 S CB 1.197 64.457 63.200 0.100 0.000 1.102 75 S HN -0.025 nan 8.310 nan 0.000 0.464 76 P HA -0.149 nan 4.420 nan 0.000 0.222 76 P C 1.337 178.659 177.300 0.036 0.000 1.147 76 P CA 0.944 64.072 63.100 0.046 0.000 0.790 76 P CB 0.186 31.912 31.700 0.044 0.000 0.780 77 E N 0.095 120.319 120.200 0.040 0.000 2.516 77 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 77 E C 0.197 176.815 176.600 0.030 0.000 1.069 77 E CA 0.600 57.019 56.400 0.032 0.000 0.876 77 E CB -0.384 29.337 29.700 0.036 0.000 0.843 77 E HN 0.010 nan 8.360 nan 0.000 0.530 78 K N 1.024 121.445 120.400 0.035 0.000 2.379 78 K HA 0.087 4.407 4.320 -0.000 0.000 0.284 78 K C 0.727 177.341 176.600 0.024 0.000 1.044 78 K CA -0.214 56.092 56.287 0.032 0.000 0.974 78 K CB 0.749 33.274 32.500 0.041 0.000 0.962 78 K HN 0.004 nan 8.250 nan 0.000 0.474 79 M N 3.482 123.094 119.600 0.019 0.000 2.080 79 M HA -0.011 4.469 4.480 -0.000 0.000 0.260 79 M C -0.021 176.287 176.300 0.013 0.000 1.068 79 M CA 1.805 57.114 55.300 0.014 0.000 1.109 79 M CB 0.091 32.699 32.600 0.012 0.000 1.342 79 M HN 0.550 nan 8.290 nan 0.000 0.405 80 I N 0.828 121.407 120.570 0.015 0.000 2.382 80 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 80 I C -0.589 175.539 176.117 0.019 0.000 1.002 80 I CA -0.625 60.683 61.300 0.013 0.000 1.135 80 I CB 1.146 39.153 38.000 0.012 0.000 1.288 80 I HN 0.045 nan 8.210 nan 0.000 0.448 81 N N 6.959 125.668 118.700 0.015 0.000 2.430 81 N HA 0.260 5.000 4.740 -0.000 0.000 0.265 81 N C -0.705 174.816 175.510 0.019 0.000 1.100 81 N CA -0.085 52.977 53.050 0.020 0.000 0.961 81 N CB 1.349 39.843 38.487 0.013 0.000 1.075 81 N HN 0.599 nan 8.380 nan 0.000 0.478 82 Q N 1.719 121.538 119.800 0.032 0.000 2.399 82 Q HA 0.487 4.826 4.340 -0.000 0.000 0.276 82 Q C -2.426 173.601 176.000 0.045 0.000 1.098 82 Q CA -1.851 53.973 55.803 0.035 0.000 0.827 82 Q CB 1.810 30.570 28.738 0.037 0.000 1.386 82 Q HN 0.324 nan 8.270 nan 0.000 0.443 83 P HA -0.079 nan 4.420 nan 0.000 0.264 83 P C -1.176 176.160 177.300 0.060 0.000 1.183 83 P CA 0.479 63.609 63.100 0.049 0.000 0.763 83 P CB 0.464 32.192 31.700 0.046 0.000 0.807 84 Q N 0.554 120.403 119.800 0.082 0.000 2.413 84 Q HA 0.477 4.817 4.340 -0.000 0.000 0.276 84 Q C -0.257 175.916 176.000 0.288 0.000 1.099 84 Q CA -0.918 54.999 55.803 0.191 0.000 0.814 84 Q CB 2.031 30.955 28.738 0.310 0.000 1.379 84 Q HN 0.508 nan 8.270 nan 0.000 0.436 85 S N 0.630 116.489 115.700 0.264 0.000 2.601 85 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 85 S C 1.026 175.829 174.600 0.339 0.000 1.305 85 S CA -0.586 57.780 58.200 0.277 0.000 1.022 85 S CB 0.582 63.889 63.200 0.179 0.000 0.940 85 S HN 0.704 nan 8.310 nan 0.000 0.525 86 L N 1.028 122.427 121.223 0.294 0.000 2.079 86 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 86 L C 2.927 179.802 176.870 0.009 0.000 1.081 86 L CA 1.961 56.836 54.840 0.057 0.000 0.752 86 L CB -0.534 41.559 42.059 0.056 0.000 0.896 86 L HN 0.953 nan 8.230 nan 0.000 0.433 87 E N 0.633 120.884 120.200 0.084 0.000 2.058 87 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 87 E C 1.866 178.491 176.600 0.042 0.000 0.997 87 E CA 1.703 58.150 56.400 0.078 0.000 0.801 87 E CB -0.001 29.802 29.700 0.170 0.000 0.746 87 E HN 0.659 nan 8.360 nan 0.000 0.450 88 E N -0.887 119.350 120.200 0.061 0.000 2.511 88 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 88 E C -0.044 176.565 176.600 0.015 0.000 1.066 88 E CA 0.275 56.701 56.400 0.044 0.000 0.871 88 E CB 0.114 29.855 29.700 0.067 0.000 0.863 88 E HN 0.091 nan 8.360 nan 0.000 0.520 89 C N 2.820 122.099 119.300 -0.035 0.000 2.955 89 C HA 0.312 4.772 4.460 -0.000 0.000 0.262 89 C C -1.498 173.375 174.990 -0.196 0.000 1.279 89 C CA -1.287 57.648 59.018 -0.138 0.000 1.615 89 C CB 0.598 28.189 27.740 -0.248 0.000 1.755 89 C HN 0.347 nan 8.230 nan 0.000 0.452 90 P HA -0.118 nan 4.420 nan 0.000 0.225 90 P C 0.907 178.143 177.300 -0.106 0.000 1.148 90 P CA 1.456 64.500 63.100 -0.093 0.000 0.779 90 P CB 0.379 32.050 31.700 -0.047 0.000 0.780 91 E N -1.425 118.689 120.200 -0.144 0.000 2.442 91 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 91 E C 0.762 177.250 176.600 -0.186 0.000 1.030 91 E CA -0.142 56.199 56.400 -0.099 0.000 0.869 91 E CB -0.100 29.578 29.700 -0.036 0.000 0.857 91 E HN 0.190 nan 8.360 nan 0.000 0.505 92 M N 1.763 121.150 119.600 -0.355 0.000 2.252 92 M HA 0.039 4.519 4.480 -0.000 0.000 0.333 92 M C 0.050 176.253 176.300 -0.162 0.000 1.111 92 M CA 0.466 55.542 55.300 -0.373 0.000 1.140 92 M CB 0.048 32.249 32.600 -0.664 0.000 1.538 92 M HN -0.140 nan 8.290 nan 0.000 0.448 93 D N 2.195 122.554 120.400 -0.068 0.000 2.283 93 D HA 0.562 5.201 4.640 -0.000 0.000 0.248 93 D C -0.351 175.945 176.300 -0.006 0.000 1.072 93 D CA -0.033 53.959 54.000 -0.013 0.000 0.929 93 D CB 1.064 41.876 40.800 0.020 0.000 1.182 93 D HN 0.381 nan 8.370 nan 0.000 0.433 94 I N 1.682 122.261 120.570 0.015 0.000 2.466 94 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 94 I C -1.043 175.118 176.117 0.073 0.000 1.026 94 I CA -1.016 60.312 61.300 0.047 0.000 1.078 94 I CB 1.917 39.940 38.000 0.039 0.000 1.249 94 I HN 0.002 nan 8.210 nan 0.000 0.429 95 L N 8.295 129.579 121.223 0.102 0.000 2.319 95 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 95 L C -1.013 175.953 176.870 0.160 0.000 1.005 95 L CA -0.104 54.812 54.840 0.126 0.000 0.828 95 L CB 1.179 43.320 42.059 0.136 0.000 1.227 95 L HN 0.404 nan 8.230 nan 0.000 0.415 96 I N 5.817 126.505 120.570 0.197 0.000 2.378 96 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 96 I C -0.825 175.472 176.117 0.300 0.000 0.992 96 I CA -0.805 60.656 61.300 0.269 0.000 1.154 96 I CB 1.837 40.026 38.000 0.316 0.000 1.315 96 I HN 0.246 nan 8.210 nan 0.000 0.448 97 V N 7.685 127.769 119.914 0.284 0.000 2.444 97 V HA 0.390 4.510 4.120 -0.000 0.000 0.294 97 V C -2.334 173.807 176.094 0.078 0.000 1.022 97 V CA -1.903 60.496 62.300 0.164 0.000 0.850 97 V CB 1.760 33.644 31.823 0.102 0.000 0.992 97 V HN 0.548 nan 8.190 nan 0.000 0.426 98 P HA 0.255 nan 4.420 nan 0.000 0.276 98 P C -0.870 176.265 177.300 -0.275 0.000 1.253 98 P CA -0.162 62.819 63.100 -0.197 0.000 0.766 98 P CB 0.758 32.120 31.700 -0.563 0.000 0.845 99 Q N 2.400 122.066 119.800 -0.223 0.000 3.300 99 Q HA 0.290 4.630 4.340 -0.000 0.000 0.271 99 Q C 0.904 176.801 176.000 -0.172 0.000 0.926 99 Q CA -0.487 55.158 55.803 -0.263 0.000 0.788 99 Q CB 1.481 30.009 28.738 -0.349 0.000 1.385 99 Q HN 0.498 nan 8.270 nan 0.000 0.424 100 A N 0.816 123.530 122.820 -0.176 0.000 2.070 100 A HA -0.156 4.163 4.320 -0.000 0.000 0.220 100 A C 1.997 179.537 177.584 -0.074 0.000 1.159 100 A CA 1.852 53.831 52.037 -0.097 0.000 0.656 100 A CB -0.060 18.888 19.000 -0.087 0.000 0.800 100 A HN 0.549 nan 8.150 nan 0.000 0.453 101 S N 0.172 115.799 115.700 -0.121 0.000 2.469 101 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 101 S C 1.602 176.273 174.600 0.117 0.000 0.998 101 S CA 1.193 59.396 58.200 0.005 0.000 0.957 101 S CB -0.785 62.389 63.200 -0.044 0.000 0.764 101 S HN 0.496 nan 8.310 nan 0.000 0.514 102 L N 1.107 122.349 121.223 0.033 0.000 2.263 102 L HA -0.036 4.303 4.340 -0.000 0.000 0.216 102 L C 2.582 179.488 176.870 0.060 0.000 1.111 102 L CA 1.105 55.968 54.840 0.039 0.000 0.773 102 L CB -0.768 41.296 42.059 0.008 0.000 0.906 102 L HN 0.567 nan 8.230 nan 0.000 0.439 103 G N -0.679 108.178 108.800 0.094 0.000 3.042 103 G HA2 0.121 4.081 3.960 -0.000 0.000 0.212 103 G HA3 0.121 4.081 3.960 -0.000 0.000 0.212 103 G C 0.849 175.819 174.900 0.116 0.000 1.166 103 G CA 0.243 45.404 45.100 0.101 0.000 0.767 103 G HN 0.378 nan 8.290 nan 0.000 0.546 104 G N 0.410 109.315 108.800 0.175 0.000 2.414 104 G HA2 0.398 4.358 3.960 -0.000 0.000 0.236 104 G HA3 0.398 4.358 3.960 -0.000 0.000 0.236 104 G C -0.250 174.563 174.900 -0.144 0.000 1.293 104 G CA -0.150 44.905 45.100 -0.075 0.000 0.869 104 G HN 0.259 nan 8.290 nan 0.000 0.556 105 K N 1.037 121.286 120.400 -0.252 0.000 2.375 105 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 105 K C -0.618 175.863 176.600 -0.199 0.000 0.942 105 K CA -0.928 55.261 56.287 -0.163 0.000 0.806 105 K CB 2.878 35.316 32.500 -0.103 0.000 1.227 105 K HN 0.274 nan 8.250 nan 0.000 0.430 106 V N 2.600 122.438 119.914 -0.128 0.000 2.585 106 V HA 0.029 4.149 4.120 -0.000 0.000 0.296 106 V C 0.195 176.230 176.094 -0.097 0.000 1.035 106 V CA 0.370 62.603 62.300 -0.111 0.000 1.084 106 V CB 0.261 32.042 31.823 -0.069 0.000 0.953 106 V HN 0.636 nan 8.190 nan 0.000 0.483 107 K N 3.887 124.225 120.400 -0.103 0.000 2.616 107 K HA 0.527 4.846 4.320 -0.000 0.000 0.241 107 K C 0.737 177.305 176.600 -0.054 0.000 0.961 107 K CA 0.349 56.593 56.287 -0.072 0.000 0.942 107 K CB 1.003 33.452 32.500 -0.085 0.000 1.153 107 K HN 0.901 nan 8.250 nan 0.000 0.452 108 G N 3.721 112.499 108.800 -0.036 0.000 2.646 108 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.324 108 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.324 108 G C 0.372 175.252 174.900 -0.033 0.000 1.195 108 G CA 0.366 45.450 45.100 -0.028 0.000 0.976 108 G HN 0.654 nan 8.290 nan 0.000 0.546 109 R N 1.208 121.690 120.500 -0.031 0.000 2.633 109 R HA 0.513 4.852 4.340 -0.000 0.000 0.348 109 R C 0.470 176.747 176.300 -0.039 0.000 1.100 109 R CA 0.632 56.714 56.100 -0.030 0.000 1.068 109 R CB 0.509 30.797 30.300 -0.020 0.000 1.351 109 R HN 0.710 nan 8.270 nan 0.000 0.575 110 S N -2.064 113.602 115.700 -0.058 0.000 2.851 110 S HA 0.614 5.084 4.470 -0.000 0.000 0.313 110 S C -0.555 173.963 174.600 -0.136 0.000 1.163 110 S CA -0.833 57.321 58.200 -0.077 0.000 0.850 110 S CB 1.886 65.047 63.200 -0.065 0.000 1.245 110 S HN -0.140 nan 8.310 nan 0.000 0.558 111 V N 2.166 121.955 119.914 -0.208 0.000 2.540 111 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 111 V C -0.886 174.841 176.094 -0.612 0.000 1.035 111 V CA -0.642 61.412 62.300 -0.409 0.000 0.873 111 V CB 1.269 32.812 31.823 -0.466 0.000 0.992 111 V HN 0.991 nan 8.190 nan 0.000 0.428 112 Q N 2.843 122.248 119.800 -0.658 0.000 2.306 112 Q HA 0.701 5.040 4.340 -0.000 0.000 0.265 112 Q C -1.147 174.350 176.000 -0.837 0.000 1.022 112 Q CA -0.446 54.935 55.803 -0.703 0.000 0.853 112 Q CB 1.658 30.050 28.738 -0.577 0.000 1.327 112 Q HN 0.496 nan 8.270 nan 0.000 0.449 113 F N 0.312 120.066 119.950 -0.327 0.000 2.850 113 F HA 0.339 4.865 4.527 -0.000 0.000 0.329 113 F C 0.417 176.174 175.800 -0.071 0.000 1.182 113 F CA -0.439 57.471 58.000 -0.150 0.000 1.270 113 F CB 0.079 39.024 39.000 -0.092 0.000 0.979 113 F HN 0.794 nan 8.300 nan 0.000 0.506 114 H N -0.984 118.150 119.070 0.108 0.000 2.491 114 H HA -0.083 4.472 4.556 -0.001 0.000 0.290 114 H C 1.622 176.999 175.328 0.082 0.000 1.050 114 H CA 1.011 57.108 56.048 0.082 0.000 1.309 114 H CB 0.253 30.039 29.762 0.039 0.000 1.392 114 H HN 0.396 nan 8.280 nan 0.000 0.554 115 Q N 0.264 120.175 119.800 0.184 0.000 2.451 115 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 115 Q C -0.319 175.766 176.000 0.141 0.000 0.947 115 Q CA -0.025 55.861 55.803 0.139 0.000 0.937 115 Q CB 0.419 29.220 28.738 0.105 0.000 1.025 115 Q HN 0.265 nan 8.270 nan 0.000 0.511 116 L N 1.324 122.644 121.223 0.163 0.000 2.367 116 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 116 L C 0.299 177.251 176.870 0.137 0.000 1.129 116 L CA -0.038 54.890 54.840 0.147 0.000 0.839 116 L CB 0.585 42.722 42.059 0.129 0.000 1.133 116 L HN -0.078 nan 8.230 nan 0.000 0.453 117 V N 1.438 121.440 119.914 0.148 0.000 3.139 117 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 117 V C 0.864 177.023 176.094 0.109 0.000 1.095 117 V CA -0.944 61.431 62.300 0.125 0.000 1.160 117 V CB 0.076 31.977 31.823 0.131 0.000 1.003 117 V HN 0.937 nan 8.190 nan 0.000 0.489 118 A N 2.254 125.121 122.820 0.079 0.000 2.492 118 A HA 0.206 4.526 4.320 -0.000 0.000 0.236 118 A C 1.410 179.039 177.584 0.075 0.000 1.078 118 A CA 0.593 52.670 52.037 0.065 0.000 0.773 118 A CB -0.205 18.820 19.000 0.043 0.000 1.023 118 A HN 1.132 nan 8.150 nan 0.000 0.504 119 K N -0.208 120.239 120.400 0.078 0.000 2.032 119 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 119 K C 0.911 177.556 176.600 0.076 0.000 1.048 119 K CA 2.177 58.538 56.287 0.123 0.000 0.927 119 K CB -0.135 32.423 32.500 0.097 0.000 0.712 119 K HN 0.781 nan 8.250 nan 0.000 0.441 120 D N -0.021 120.389 120.400 0.016 0.000 2.224 120 D HA -0.096 4.543 4.640 -0.000 0.000 0.205 120 D C 1.942 178.186 176.300 -0.094 0.000 0.965 120 D CA 0.763 54.738 54.000 -0.041 0.000 0.852 120 D CB 0.118 40.902 40.800 -0.026 0.000 0.947 120 D HN 0.074 nan 8.370 nan 0.000 0.494 121 V N 1.130 121.005 119.914 -0.065 0.000 2.307 121 V HA -0.116 4.003 4.120 -0.000 0.000 0.245 121 V C 2.610 178.597 176.094 -0.177 0.000 1.045 121 V CA 1.979 64.223 62.300 -0.095 0.000 1.024 121 V CB -0.897 30.903 31.823 -0.039 0.000 0.651 121 V HN 0.208 nan 8.190 nan 0.000 0.449 122 G N -0.378 108.355 108.800 -0.113 0.000 2.402 122 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.216 122 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.216 122 G C 1.785 176.365 174.900 -0.533 0.000 1.162 122 G CA 1.034 46.059 45.100 -0.125 0.000 0.777 122 G HN 0.587 nan 8.290 nan 0.000 0.539 123 A N 1.314 123.660 122.820 -0.789 0.000 1.883 123 A HA 0.174 4.493 4.320 -0.000 0.000 0.217 123 A C 2.835 180.099 177.584 -0.534 0.000 1.186 123 A CA 2.532 53.882 52.037 -1.146 0.000 0.624 123 A CB -0.906 17.735 19.000 -0.598 0.000 0.822 123 A HN 0.811 nan 8.150 nan 0.000 0.444 124 A N -0.509 122.100 122.820 -0.352 0.000 1.873 124 A HA -0.007 4.312 4.320 -0.000 0.000 0.215 124 A C 2.189 179.610 177.584 -0.272 0.000 1.186 124 A CA 1.501 53.389 52.037 -0.248 0.000 0.616 124 A CB -0.607 18.280 19.000 -0.187 0.000 0.823 124 A HN 0.468 nan 8.150 nan 0.000 0.442 125 L N -2.133 118.845 121.223 -0.409 0.000 2.093 125 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 125 L C 2.579 179.181 176.870 -0.448 0.000 1.085 125 L CA 1.609 56.102 54.840 -0.578 0.000 0.755 125 L CB -0.575 40.789 42.059 -1.158 0.000 0.904 125 L HN 0.613 nan 8.230 nan 0.000 0.435 126 Y N 1.007 121.039 120.300 -0.446 0.000 2.133 126 Y HA -0.311 4.239 4.550 -0.001 0.000 0.287 126 Y C 2.294 178.258 175.900 0.107 0.000 1.134 126 Y CA 1.987 60.135 58.100 0.080 0.000 1.133 126 Y CB -0.310 38.202 38.460 0.087 0.000 0.987 126 Y HN 0.216 nan 8.280 nan 0.000 0.502 127 D N -0.388 119.967 120.400 -0.075 0.000 2.123 127 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 127 D C 2.234 178.441 176.300 -0.155 0.000 0.992 127 D CA 1.445 55.364 54.000 -0.135 0.000 0.833 127 D CB -0.142 40.604 40.800 -0.091 0.000 0.954 127 D HN 0.152 nan 8.370 nan 0.000 0.455 128 R N -0.898 119.511 120.500 -0.150 0.000 2.092 128 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 128 R C 2.028 178.245 176.300 -0.138 0.000 1.119 128 R CA 0.992 56.955 56.100 -0.228 0.000 0.970 128 R CB -0.935 29.245 30.300 -0.201 0.000 0.864 128 R HN 0.308 nan 8.270 nan 0.000 0.440 129 F N -0.382 119.535 119.950 -0.055 0.000 2.146 129 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 129 F C 1.960 177.766 175.800 0.011 0.000 1.096 129 F CA 1.588 59.655 58.000 0.112 0.000 1.275 129 F CB -0.456 38.697 39.000 0.254 0.000 1.008 129 F HN 0.035 nan 8.300 nan 0.000 0.480 130 C N -0.191 119.081 119.300 -0.047 0.000 2.446 130 C HA -0.178 4.281 4.460 -0.000 0.000 0.277 130 C C 2.652 177.553 174.990 -0.149 0.000 1.275 130 C CA 1.484 60.414 59.018 -0.147 0.000 1.727 130 C CB -1.743 25.863 27.740 -0.223 0.000 2.010 130 C HN 0.712 nan 8.230 nan 0.000 0.486 131 H N 0.084 119.012 119.070 -0.237 0.000 2.319 131 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 131 H C 1.834 177.046 175.328 -0.194 0.000 1.092 131 H CA 2.064 57.964 56.048 -0.246 0.000 1.302 131 H CB -0.427 29.123 29.762 -0.354 0.000 1.373 131 H HN 0.372 nan 8.280 nan 0.000 0.497 132 F N -0.207 119.585 119.950 -0.263 0.000 2.234 132 F HA -0.110 4.416 4.527 -0.000 0.000 0.299 132 F C 2.592 178.174 175.800 -0.364 0.000 1.087 132 F CA 0.942 58.747 58.000 -0.324 0.000 1.340 132 F CB -0.757 38.121 39.000 -0.203 0.000 1.031 132 F HN 0.107 nan 8.300 nan 0.000 0.500 133 V N -0.115 119.658 119.914 -0.236 0.000 2.307 133 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 133 V C 2.441 178.434 176.094 -0.170 0.000 1.045 133 V CA 1.632 63.783 62.300 -0.248 0.000 1.024 133 V CB -0.616 31.023 31.823 -0.307 0.000 0.651 133 V HN 0.191 nan 8.190 nan 0.000 0.449 134 R N -0.287 120.108 120.500 -0.175 0.000 2.096 134 R HA -0.174 4.165 4.340 -0.000 0.000 0.240 134 R C 2.261 178.472 176.300 -0.148 0.000 1.139 134 R CA 1.768 57.784 56.100 -0.141 0.000 0.952 134 R CB -0.711 29.506 30.300 -0.139 0.000 0.854 134 R HN 0.396 nan 8.270 nan 0.000 0.436 135 V N 0.689 120.470 119.914 -0.221 0.000 2.295 135 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 135 V C 2.331 178.367 176.094 -0.096 0.000 1.049 135 V CA 1.985 64.180 62.300 -0.174 0.000 1.024 135 V CB -0.599 31.083 31.823 -0.236 0.000 0.648 135 V HN 0.452 nan 8.190 nan 0.000 0.447 136 A N -0.558 122.205 122.820 -0.095 0.000 2.067 136 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 136 A C 2.091 179.640 177.584 -0.058 0.000 1.158 136 A CA 1.005 53.000 52.037 -0.069 0.000 0.661 136 A CB -0.262 18.684 19.000 -0.090 0.000 0.801 136 A HN 0.415 nan 8.150 nan 0.000 0.452 137 R N -1.246 119.213 120.500 -0.069 0.000 2.334 137 R HA 0.176 4.516 4.340 -0.000 0.000 0.216 137 R C 1.183 177.456 176.300 -0.044 0.000 0.905 137 R CA 0.615 56.682 56.100 -0.055 0.000 1.064 137 R CB -0.566 29.698 30.300 -0.059 0.000 1.046 137 R HN 0.781 nan 8.270 nan 0.000 0.508 138 G N 1.091 109.864 108.800 -0.045 0.000 2.143 138 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 138 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 138 G C 0.197 175.079 174.900 -0.031 0.000 0.991 138 G CA 0.244 45.325 45.100 -0.033 0.000 0.689 138 G HN 0.145 nan 8.290 nan 0.000 0.522 139 V N 1.146 121.036 119.914 -0.040 0.000 2.599 139 V HA 0.186 4.305 4.120 -0.000 0.000 0.300 139 V C 0.896 176.975 176.094 -0.024 0.000 1.034 139 V CA 0.137 62.418 62.300 -0.032 0.000 1.115 139 V CB 1.401 33.201 31.823 -0.038 0.000 0.934 139 V HN 0.395 nan 8.190 nan 0.000 0.485 140 D N 4.278 124.669 120.400 -0.015 0.000 2.383 140 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 140 D C 1.146 177.443 176.300 -0.005 0.000 1.263 140 D CA 0.154 54.149 54.000 -0.008 0.000 0.936 140 D CB 0.635 41.432 40.800 -0.006 0.000 1.053 140 D HN 0.661 nan 8.370 nan 0.000 0.507 141 E N 0.957 121.156 120.200 -0.001 0.000 2.338 141 E HA -0.128 4.221 4.350 -0.000 0.000 0.197 141 E C 1.677 178.281 176.600 0.007 0.000 1.007 141 E CA 0.424 56.827 56.400 0.006 0.000 0.849 141 E CB 0.278 29.991 29.700 0.021 0.000 0.774 141 E HN 0.460 nan 8.360 nan 0.000 0.506 142 S N 0.154 115.857 115.700 0.005 0.000 2.489 142 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 142 S C 1.705 176.306 174.600 0.002 0.000 0.995 142 S CA 0.239 58.441 58.200 0.003 0.000 0.934 142 S CB 0.153 63.354 63.200 0.003 0.000 0.771 142 S HN 0.121 nan 8.310 nan 0.000 0.522 143 R N 0.633 121.134 120.500 0.001 0.000 2.334 143 R HA 0.300 4.639 4.340 -0.000 0.000 0.212 143 R C 0.262 176.562 176.300 0.000 0.000 0.897 143 R CA 0.362 56.462 56.100 -0.001 0.000 1.056 143 R CB 1.039 31.338 30.300 -0.003 0.000 1.046 143 R HN 0.519 nan 8.270 nan 0.000 0.513 144 V N -1.207 118.708 119.914 0.002 0.000 3.019 144 V HA 0.436 4.556 4.120 -0.000 0.000 0.317 144 V C -0.508 175.591 176.094 0.008 0.000 1.094 144 V CA -1.221 61.081 62.300 0.004 0.000 1.000 144 V CB 1.922 33.747 31.823 0.003 0.000 1.060 144 V HN 0.013 nan 8.190 nan 0.000 0.443 145 D N 2.241 122.648 120.400 0.012 0.000 2.507 145 D HA 0.545 5.185 4.640 -0.000 0.000 0.280 145 D C 1.184 177.498 176.300 0.023 0.000 1.219 145 D CA 0.016 54.026 54.000 0.016 0.000 1.085 145 D CB 0.901 41.711 40.800 0.016 0.000 1.134 145 D HN 0.793 nan 8.370 nan 0.000 0.583 146 A N -0.700 122.137 122.820 0.029 0.000 2.070 146 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 146 A C 1.473 179.093 177.584 0.060 0.000 1.159 146 A CA 1.333 53.394 52.037 0.041 0.000 0.656 146 A CB -1.066 17.962 19.000 0.046 0.000 0.800 146 A HN 0.632 nan 8.150 nan 0.000 0.453 147 N N -1.324 117.410 118.700 0.057 0.000 2.280 147 N HA 0.340 5.079 4.740 -0.000 0.000 0.192 147 N C 0.916 176.460 175.510 0.055 0.000 1.109 147 N CA 0.640 53.732 53.050 0.071 0.000 0.855 147 N CB 0.482 39.007 38.487 0.064 0.000 0.974 147 N HN 0.530 nan 8.380 nan 0.000 0.482 148 G N -0.288 108.534 108.800 0.036 0.000 2.159 148 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 148 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 148 G C 0.212 175.121 174.900 0.016 0.000 0.977 148 G CA 0.175 45.288 45.100 0.022 0.000 0.652 148 G HN 0.557 nan 8.290 nan 0.000 0.531 149 A N 0.097 122.928 122.820 0.019 0.000 2.257 149 A HA 0.847 5.166 4.320 -0.000 0.000 0.289 149 A C -2.003 175.585 177.584 0.006 0.000 1.095 149 A CA -1.297 50.747 52.037 0.011 0.000 0.836 149 A CB 0.646 19.657 19.000 0.018 0.000 1.111 149 A HN 0.133 nan 8.150 nan 0.000 0.497 150 P HA 0.128 nan 4.420 nan 0.000 0.268 150 P C 0.488 177.790 177.300 0.004 0.000 1.204 150 P CA -0.140 62.959 63.100 -0.001 0.000 0.768 150 P CB 0.463 32.159 31.700 -0.005 0.000 0.842 151 R N 0.734 121.236 120.500 0.003 0.000 2.096 151 R HA -0.007 4.332 4.340 -0.000 0.000 0.235 151 R C 0.412 176.715 176.300 0.005 0.000 1.127 151 R CA 1.107 57.210 56.100 0.005 0.000 0.968 151 R CB -0.387 29.916 30.300 0.004 0.000 0.861 151 R HN 0.441 nan 8.270 nan 0.000 0.440 152 S N 1.386 117.088 115.700 0.003 0.000 2.465 152 S HA 0.020 4.490 4.470 -0.000 0.000 0.279 152 S C 1.219 175.822 174.600 0.005 0.000 1.201 152 S CA -0.411 57.792 58.200 0.004 0.000 1.053 152 S CB 1.450 64.651 63.200 0.002 0.000 0.953 152 S HN 0.295 nan 8.310 nan 0.000 0.488 153 E N 3.328 123.533 120.200 0.008 0.000 2.265 153 E HA -0.134 4.215 4.350 -0.000 0.000 0.196 153 E C 1.538 178.144 176.600 0.010 0.000 0.996 153 E CA 1.143 57.550 56.400 0.011 0.000 0.832 153 E CB -0.301 29.408 29.700 0.015 0.000 0.756 153 E HN 0.716 nan 8.360 nan 0.000 0.491 154 G N 1.119 109.923 108.800 0.007 0.000 2.623 154 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 154 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 154 G C 1.000 175.901 174.900 0.001 0.000 1.138 154 G CA 0.362 45.465 45.100 0.005 0.000 0.794 154 G HN 0.133 nan 8.290 nan 0.000 0.535 155 D N 0.856 121.255 120.400 -0.001 0.000 2.349 155 D HA 0.196 4.836 4.640 -0.000 0.000 0.215 155 D C 1.663 177.957 176.300 -0.011 0.000 1.016 155 D CA 0.203 54.200 54.000 -0.006 0.000 0.870 155 D CB 0.263 41.059 40.800 -0.007 0.000 0.917 155 D HN 0.290 nan 8.370 nan 0.000 0.524 156 A N 2.114 124.931 122.820 -0.005 0.000 2.483 156 A HA 0.304 4.624 4.320 -0.000 0.000 0.238 156 A C -1.904 175.669 177.584 -0.018 0.000 1.070 156 A CA -0.799 51.233 52.037 -0.009 0.000 0.770 156 A CB -0.223 18.781 19.000 0.006 0.000 1.008 156 A HN -0.051 nan 8.150 nan 0.000 0.497 157 P HA 0.141 nan 4.420 nan 0.000 0.269 157 P C -0.341 176.943 177.300 -0.028 0.000 1.217 157 P CA -0.268 62.802 63.100 -0.051 0.000 0.783 157 P CB 0.346 31.988 31.700 -0.096 0.000 0.898 158 K N 0.413 120.800 120.400 -0.022 0.000 2.440 158 K HA 0.207 4.527 4.320 -0.000 0.000 0.270 158 K C 0.868 177.476 176.600 0.013 0.000 0.980 158 K CA -0.013 56.275 56.287 0.001 0.000 0.953 158 K CB 0.104 32.608 32.500 0.006 0.000 0.925 158 K HN 0.345 nan 8.250 nan 0.000 0.497 159 A N 2.473 125.316 122.820 0.039 0.000 1.968 159 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 159 A C 0.188 177.839 177.584 0.112 0.000 1.169 159 A CA 0.958 53.041 52.037 0.075 0.000 0.638 159 A CB -0.183 18.854 19.000 0.062 0.000 0.812 159 A HN 0.815 nan 8.150 nan 0.000 0.446 160 E N -1.581 118.664 120.200 0.074 0.000 2.312 160 E HA 0.513 4.862 4.350 -0.000 0.000 0.267 160 E C -0.145 176.499 176.600 0.073 0.000 0.894 160 E CA 0.081 56.529 56.400 0.081 0.000 0.773 160 E CB 1.594 31.314 29.700 0.033 0.000 1.241 160 E HN 0.884 nan 8.360 nan 0.000 0.432 161 G N 0.976 109.832 108.800 0.094 0.000 2.675 161 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 161 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 161 G C -1.043 173.940 174.900 0.138 0.000 1.215 161 G CA -0.606 44.564 45.100 0.117 0.000 0.777 161 G HN 0.534 nan 8.290 nan 0.000 0.638 162 W N 2.860 124.162 121.300 0.002 0.000 2.295 162 W HA 0.498 5.157 4.660 -0.000 0.000 0.335 162 W C 0.970 177.469 176.519 -0.034 0.000 1.351 162 W CA 0.554 57.892 57.345 -0.012 0.000 1.273 162 W CB 0.224 29.674 29.460 -0.017 0.000 1.214 162 W HN 0.722 nan 8.180 nan 0.000 0.563 163 I N 3.714 123.698 120.570 -0.977 0.000 2.646 163 I HA 0.466 4.636 4.170 -0.000 0.000 0.299 163 I C -0.325 174.720 176.117 -1.787 0.000 1.036 163 I CA -1.444 59.218 61.300 -1.065 0.000 1.074 163 I CB 1.832 39.514 38.000 -0.531 0.000 1.258 163 I HN 0.382 nan 8.210 nan 0.000 0.430 164 K N 3.870 123.407 120.400 -1.438 0.000 2.258 164 K HA 0.191 4.510 4.320 -0.000 0.000 0.264 164 K C -0.535 175.631 176.600 -0.724 0.000 1.007 164 K CA -0.374 55.252 56.287 -1.100 0.000 0.941 164 K CB 0.541 32.628 32.500 -0.688 0.000 0.966 164 K HN 0.624 nan 8.250 nan 0.000 0.480 165 Y N 0.833 120.988 120.300 -0.241 0.000 2.469 165 Y HA -0.016 4.533 4.550 -0.001 0.000 0.353 165 Y C 0.285 176.112 175.900 -0.121 0.000 1.269 165 Y CA -0.153 57.854 58.100 -0.156 0.000 1.504 165 Y CB 0.212 38.610 38.460 -0.102 0.000 1.369 165 Y HN 0.698 nan 8.280 nan 0.000 0.654 166 N N -0.550 118.211 118.700 0.101 0.000 2.600 166 N HA -0.001 4.738 4.740 -0.000 0.000 0.246 166 N C -1.049 174.490 175.510 0.048 0.000 1.454 166 N CA 0.449 53.526 53.050 0.047 0.000 1.120 166 N CB 0.075 38.525 38.487 -0.061 0.000 1.478 166 N HN 0.740 nan 8.380 nan 0.000 0.541 167 S N 0.426 116.168 115.700 0.071 0.000 3.641 167 S HA -0.195 4.275 4.470 -0.000 0.000 0.346 167 S C 0.148 174.745 174.600 -0.005 0.000 1.074 167 S CA 0.731 58.939 58.200 0.012 0.000 1.026 167 S CB -1.156 62.048 63.200 0.007 0.000 0.908 167 S HN 0.525 nan 8.310 nan 0.000 0.479 168 R N 0.140 120.639 120.500 -0.002 0.000 2.459 168 R HA 0.518 4.857 4.340 -0.000 0.000 0.281 168 R C -0.184 176.112 176.300 -0.006 0.000 1.050 168 R CA -0.438 55.658 56.100 -0.007 0.000 1.055 168 R CB 0.890 31.184 30.300 -0.009 0.000 1.045 168 R HN 0.138 nan 8.270 nan 0.000 0.495 169 V N 5.198 125.110 119.914 -0.004 0.000 2.340 169 V HA 0.254 4.373 4.120 -0.000 0.000 0.277 169 V C -0.303 175.805 176.094 0.024 0.000 1.017 169 V CA -0.633 61.670 62.300 0.004 0.000 0.820 169 V CB 1.086 32.896 31.823 -0.022 0.000 1.028 169 V HN 0.556 nan 8.190 nan 0.000 0.436 170 I N 4.144 124.742 120.570 0.046 0.000 2.385 170 I HA 0.616 4.786 4.170 -0.000 0.000 0.294 170 I C 0.445 176.627 176.117 0.107 0.000 0.988 170 I CA 0.087 61.426 61.300 0.066 0.000 1.265 170 I CB 1.781 39.819 38.000 0.063 0.000 1.388 170 I HN 0.694 nan 8.210 nan 0.000 0.480 171 S N 3.073 118.849 115.700 0.127 0.000 2.547 171 S HA 0.732 5.202 4.470 -0.000 0.000 0.281 171 S C -0.138 174.601 174.600 0.231 0.000 1.118 171 S CA -0.862 57.461 58.200 0.206 0.000 0.947 171 S CB 1.703 65.010 63.200 0.180 0.000 1.053 171 S HN 0.851 nan 8.310 nan 0.000 0.482 172 G N 1.251 110.213 108.800 0.270 0.000 2.614 172 G HA2 0.426 4.386 3.960 -0.000 0.000 0.239 172 G HA3 0.426 4.386 3.960 -0.000 0.000 0.239 172 G C -0.198 174.826 174.900 0.207 0.000 1.240 172 G CA -0.425 44.778 45.100 0.171 0.000 0.842 172 G HN 0.778 nan 8.290 nan 0.000 0.584 173 T N 1.802 116.413 114.554 0.095 0.000 2.779 173 T HA 0.134 4.484 4.350 -0.000 0.000 0.296 173 T C 0.088 174.808 174.700 0.033 0.000 0.938 173 T CA 0.020 62.180 62.100 0.100 0.000 1.119 173 T CB 0.312 69.203 68.868 0.038 0.000 0.891 173 T HN 0.293 nan 8.240 nan 0.000 0.526 174 F N 2.774 122.684 119.950 -0.065 0.000 2.572 174 F HA 0.382 4.909 4.527 -0.000 0.000 0.370 174 F C 1.478 177.201 175.800 -0.129 0.000 1.103 174 F CA 1.301 59.172 58.000 -0.215 0.000 1.286 174 F CB 0.135 39.030 39.000 -0.176 0.000 1.105 174 F HN 0.817 nan 8.300 nan 0.000 0.583 175 G N 2.807 111.259 108.800 -0.581 0.000 2.199 175 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.254 175 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.254 175 G C 0.118 174.880 174.900 -0.231 0.000 0.982 175 G CA 0.086 44.981 45.100 -0.340 0.000 0.632 175 G HN 0.674 nan 8.290 nan 0.000 0.529 176 N N -0.077 118.498 118.700 -0.208 0.000 2.463 176 N HA 0.515 5.254 4.740 -0.000 0.000 0.270 176 N C 0.415 175.819 175.510 -0.178 0.000 1.205 176 N CA -0.630 52.329 53.050 -0.152 0.000 0.974 176 N CB 0.548 38.970 38.487 -0.108 0.000 1.197 176 N HN 0.431 nan 8.380 nan 0.000 0.504 177 R N 1.180 121.596 120.500 -0.139 0.000 2.401 177 R HA 0.044 4.384 4.340 -0.000 0.000 0.299 177 R C -0.563 175.664 176.300 -0.122 0.000 1.064 177 R CA -0.119 55.902 56.100 -0.131 0.000 1.000 177 R CB 0.292 30.533 30.300 -0.099 0.000 0.973 177 R HN 0.377 nan 8.270 nan 0.000 0.438 178 Q N 3.411 123.134 119.800 -0.129 0.000 3.207 178 Q HA 0.140 4.480 4.340 -0.000 0.000 0.335 178 Q C 0.081 176.054 176.000 -0.044 0.000 1.374 178 Q CA -0.130 55.611 55.803 -0.103 0.000 1.023 178 Q CB 1.080 29.729 28.738 -0.149 0.000 1.576 178 Q HN 0.801 nan 8.270 nan 0.000 0.515 179 G N 1.257 110.043 108.800 -0.025 0.000 2.321 179 G HA2 0.191 4.150 3.960 -0.000 0.000 0.237 179 G HA3 0.191 4.150 3.960 -0.000 0.000 0.237 179 G C -0.630 174.376 174.900 0.177 0.000 1.282 179 G CA -0.033 45.108 45.100 0.068 0.000 0.886 179 G HN 0.397 nan 8.290 nan 0.000 0.528 180 L N 1.826 123.177 121.223 0.213 0.000 2.482 180 L HA 0.656 4.996 4.340 -0.000 0.000 0.263 180 L C -0.446 176.551 176.870 0.212 0.000 0.957 180 L CA -0.751 54.232 54.840 0.237 0.000 0.836 180 L CB 2.052 44.216 42.059 0.175 0.000 1.324 180 L HN 0.642 nan 8.230 nan 0.000 0.406 181 R N 4.187 124.822 120.500 0.225 0.000 2.480 181 R HA 0.632 4.971 4.340 -0.000 0.000 0.306 181 R C -1.790 174.707 176.300 0.328 0.000 0.958 181 R CA -0.576 55.617 56.100 0.156 0.000 0.861 181 R CB 2.176 32.410 30.300 -0.111 0.000 1.171 181 R HN 0.524 nan 8.270 nan 0.000 0.445 182 F N 1.924 121.942 119.950 0.114 0.000 2.561 182 F HA 0.383 4.910 4.527 -0.001 0.000 0.313 182 F C -1.004 174.853 175.800 0.096 0.000 1.126 182 F CA -0.674 57.397 58.000 0.119 0.000 0.918 182 F CB 1.879 40.943 39.000 0.106 0.000 1.199 182 F HN 0.442 nan 8.300 nan 0.000 0.444 183 E N 3.386 123.251 120.200 -0.558 0.000 2.222 183 E HA 0.578 4.928 4.350 -0.000 0.000 0.267 183 E C -1.411 174.767 176.600 -0.704 0.000 0.884 183 E CA -1.036 55.085 56.400 -0.465 0.000 0.764 183 E CB 2.219 31.832 29.700 -0.146 0.000 1.169 183 E HN 0.470 nan 8.360 nan 0.000 0.413 184 S N 1.335 116.752 115.700 -0.471 0.000 2.541 184 S HA 0.154 4.624 4.470 -0.000 0.000 0.271 184 S C -0.043 174.510 174.600 -0.079 0.000 1.133 184 S CA -0.621 57.406 58.200 -0.289 0.000 0.876 184 S CB 1.228 64.262 63.200 -0.276 0.000 1.105 184 S HN 0.469 nan 8.310 nan 0.000 0.470 185 E N 1.669 121.876 120.200 0.012 0.000 2.511 185 E HA 0.215 4.564 4.350 -0.000 0.000 0.196 185 E C 0.699 177.315 176.600 0.028 0.000 1.066 185 E CA 0.650 57.070 56.400 0.033 0.000 0.871 185 E CB 0.263 30.007 29.700 0.072 0.000 0.863 185 E HN 0.858 nan 8.360 nan 0.000 0.520 186 G N 1.688 110.509 108.800 0.035 0.000 1.968 186 G HA2 0.059 4.019 3.960 -0.000 0.000 0.183 186 G HA3 0.059 4.019 3.960 -0.000 0.000 0.183 186 G C -2.540 172.419 174.900 0.098 0.000 1.665 186 G CA -0.831 44.298 45.100 0.048 0.000 1.015 186 G HN -0.183 nan 8.290 nan 0.000 0.624 187 P HA -0.043 nan 4.420 nan 0.000 0.218 187 P C 0.998 178.475 177.300 0.295 0.000 1.148 187 P CA 0.706 63.928 63.100 0.203 0.000 0.822 187 P CB 0.107 31.930 31.700 0.204 0.000 0.784 188 F N -0.037 119.957 119.950 0.072 0.000 3.004 188 F HA -0.195 4.332 4.527 -0.000 0.000 0.264 188 F C -0.530 175.320 175.800 0.083 0.000 0.979 188 F CA 0.193 58.242 58.000 0.080 0.000 0.896 188 F CB -2.707 36.409 39.000 0.193 0.000 0.813 188 F HN -0.144 nan 8.300 nan 0.000 0.804 189 T N 2.167 116.738 114.554 0.028 0.000 2.853 189 T HA 0.258 4.607 4.350 -0.000 0.000 0.298 189 T C -0.025 174.450 174.700 -0.375 0.000 0.978 189 T CA 0.353 62.404 62.100 -0.083 0.000 1.152 189 T CB 0.442 69.264 68.868 -0.077 0.000 0.914 189 T HN 0.341 nan 8.240 nan 0.000 0.539 190 H N 1.610 120.472 119.070 -0.347 0.000 2.529 190 H HA 0.565 5.121 4.556 -0.000 0.000 0.348 190 H C -0.077 174.936 175.328 -0.525 0.000 1.152 190 H CA -0.829 54.883 56.048 -0.560 0.000 1.202 190 H CB 1.241 30.423 29.762 -0.968 0.000 1.562 190 H HN 0.303 nan 8.280 nan 0.000 0.515 191 M N 3.514 122.922 119.600 -0.318 0.000 2.093 191 M HA 0.304 4.784 4.480 -0.000 0.000 0.297 191 M C -2.043 174.280 176.300 0.039 0.000 0.938 191 M CA -0.645 54.557 55.300 -0.163 0.000 0.920 191 M CB 0.403 32.970 32.600 -0.055 0.000 1.517 191 M HN 0.452 nan 8.290 nan 0.000 0.427 192 F N 2.547 122.497 119.950 0.000 0.000 2.449 192 F HA 0.423 4.949 4.527 -0.001 0.000 0.342 192 F C 0.127 175.923 175.800 -0.007 0.000 1.127 192 F CA -1.322 56.675 58.000 -0.006 0.000 0.975 192 F CB 1.140 40.131 39.000 -0.016 0.000 1.146 192 F HN 0.382 nan 8.300 nan 0.000 0.444 193 D N 4.283 124.793 120.400 0.184 0.000 2.313 193 D HA 0.457 5.097 4.640 -0.000 0.000 0.239 193 D C 0.338 176.696 176.300 0.096 0.000 1.142 193 D CA 0.213 54.276 54.000 0.106 0.000 0.847 193 D CB 1.169 42.014 40.800 0.076 0.000 1.082 193 D HN 0.301 nan 8.370 nan 0.000 0.480 194 I N 0.000 120.629 120.570 0.098 0.000 2.984 194 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 194 I CA 0.000 61.370 61.300 0.117 0.000 1.566 194 I CB 0.000 38.066 38.000 0.111 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494