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 1vz0_1_H DATA FIRST_RESID 23 DATA SEQUENCE VVRLPLASIR PNPRQPRKRF AEESLKELAD SIREKGLLQP LLVRPQGDGY DATA SEQUENCE ELVAGERRYR AALMAGLQEV PAVVKDLTDR EALELALVEN LQREDLSPVE DATA SEQUENCE EARGYQALLE MGLTQEEVAR RVGKARSTVA NALRLLQLPP EALEALERGE DATA SEQUENCE ITAGHARALL MLEPEDRLWG LKEILEKGLS VRQAEALR 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.092 176.094 -0.003 0.000 1.182 23 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 23 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 24 V N 1.417 121.329 119.914 -0.003 0.000 3.319 24 V HA 0.428 4.548 4.120 0.000 0.000 0.303 24 V C 0.725 176.818 176.094 -0.002 0.000 1.094 24 V CA -0.316 61.983 62.300 -0.002 0.000 1.106 24 V CB 0.776 32.598 31.823 -0.002 0.000 1.099 24 V HN 0.495 nan 8.190 nan 0.000 0.476 25 R N 2.867 123.366 120.500 -0.001 0.000 2.407 25 R HA 0.766 5.106 4.340 0.000 0.000 0.303 25 R C -0.812 175.487 176.300 -0.001 0.000 0.981 25 R CA -0.438 55.662 56.100 -0.001 0.000 0.905 25 R CB 1.005 31.305 30.300 0.000 0.000 1.099 25 R HN 0.734 nan 8.270 nan 0.000 0.459 26 L N -0.451 120.771 121.223 -0.002 0.000 2.465 26 L HA 0.637 4.977 4.340 0.000 0.000 0.257 26 L C -2.303 174.566 176.870 -0.002 0.000 0.988 26 L CA -2.352 52.487 54.840 -0.002 0.000 0.827 26 L CB 1.847 43.904 42.059 -0.002 0.000 1.397 26 L HN 0.359 nan 8.230 nan 0.000 0.410 27 P HA 0.014 nan 4.420 nan 0.000 0.261 27 P C 0.616 177.915 177.300 -0.002 0.000 1.203 27 P CA -0.271 62.828 63.100 -0.002 0.000 0.767 27 P CB 1.423 33.122 31.700 -0.002 0.000 0.785 28 L N 4.440 125.662 121.223 -0.002 0.000 2.129 28 L HA -0.181 4.159 4.340 0.000 0.000 0.212 28 L C 2.234 179.102 176.870 -0.003 0.000 1.087 28 L CA 2.265 57.103 54.840 -0.003 0.000 0.757 28 L CB -1.096 40.962 42.059 -0.002 0.000 0.896 28 L HN 0.502 nan 8.230 nan 0.000 0.434 29 A N -2.228 120.590 122.820 -0.003 0.000 2.209 29 A HA -0.091 4.229 4.320 0.000 0.000 0.212 29 A C 2.413 179.995 177.584 -0.003 0.000 1.158 29 A CA 1.233 53.268 52.037 -0.003 0.000 0.742 29 A CB -0.609 18.389 19.000 -0.002 0.000 0.790 29 A HN 0.486 nan 8.150 nan 0.000 0.472 30 S N -0.792 114.906 115.700 -0.003 0.000 2.548 30 S HA 0.247 4.717 4.470 0.000 0.000 0.215 30 S C 0.423 175.020 174.600 -0.004 0.000 0.976 30 S CA -0.305 57.893 58.200 -0.004 0.000 0.908 30 S CB -0.351 62.847 63.200 -0.003 0.000 0.781 30 S HN 0.399 nan 8.310 nan 0.000 0.519 31 I N 3.283 123.850 120.570 -0.005 0.000 2.307 31 I HA 0.355 4.526 4.170 0.000 0.000 0.289 31 I C 0.118 176.231 176.117 -0.006 0.000 1.021 31 I CA -0.628 60.668 61.300 -0.006 0.000 1.224 31 I CB 1.095 39.091 38.000 -0.006 0.000 1.376 31 I HN 0.004 nan 8.210 nan 0.000 0.470 32 R N 6.516 127.012 120.500 -0.007 0.000 2.582 32 R HA 0.374 4.714 4.340 0.000 0.000 0.271 32 R C -2.025 174.270 176.300 -0.009 0.000 1.078 32 R CA -1.371 54.724 56.100 -0.008 0.000 1.127 32 R CB 0.005 30.300 30.300 -0.008 0.000 1.038 32 R HN 0.424 nan 8.270 nan 0.000 0.500 33 P HA -0.067 nan 4.420 nan 0.000 0.269 33 P C -1.054 176.237 177.300 -0.014 0.000 1.215 33 P CA -0.179 62.914 63.100 -0.012 0.000 0.780 33 P CB 0.476 32.169 31.700 -0.012 0.000 0.898 34 N N 2.436 121.126 118.700 -0.016 0.000 2.420 34 N HA 0.055 4.795 4.740 0.000 0.000 0.262 34 N C -1.074 174.422 175.510 -0.025 0.000 1.144 34 N CA -1.335 51.703 53.050 -0.020 0.000 0.952 34 N CB 0.603 39.077 38.487 -0.021 0.000 1.081 34 N HN 0.276 nan 8.380 nan 0.000 0.480 35 P HA -0.038 nan 4.420 nan 0.000 0.236 35 P C -0.564 176.711 177.300 -0.041 0.000 1.177 35 P CA 0.605 63.687 63.100 -0.030 0.000 0.773 35 P CB 0.304 31.988 31.700 -0.025 0.000 0.878 36 R N 1.240 121.713 120.500 -0.044 0.000 2.220 36 R HA 0.255 4.595 4.340 0.000 0.000 0.340 36 R C 0.279 176.536 176.300 -0.073 0.000 1.076 36 R CA -0.038 56.025 56.100 -0.062 0.000 0.920 36 R CB 0.385 30.652 30.300 -0.054 0.000 1.062 36 R HN 0.049 nan 8.270 nan 0.000 0.469 37 Q N 3.757 123.499 119.800 -0.096 0.000 2.831 37 Q HA 0.139 4.480 4.340 0.000 0.000 0.366 37 Q C -1.820 174.074 176.000 -0.177 0.000 0.899 37 Q CA -1.709 54.033 55.803 -0.102 0.000 0.987 37 Q CB 1.363 30.057 28.738 -0.073 0.000 1.382 37 Q HN 0.454 nan 8.270 nan 0.000 0.403 38 P HA -0.266 nan 4.420 nan 0.000 0.216 38 P C 1.282 178.232 177.300 -0.584 0.000 1.154 38 P CA 1.305 64.088 63.100 -0.528 0.000 0.865 38 P CB 0.419 31.859 31.700 -0.434 0.000 0.789 39 R N 1.032 121.412 120.500 -0.199 0.000 2.080 39 R HA -0.142 4.198 4.340 0.000 0.000 0.236 39 R C 2.370 178.666 176.300 -0.007 0.000 1.137 39 R CA 2.044 58.146 56.100 0.003 0.000 0.943 39 R CB -0.717 29.604 30.300 0.034 0.000 0.846 39 R HN 0.099 nan 8.270 nan 0.000 0.431 40 K N -0.659 119.708 120.400 -0.055 0.000 2.097 40 K HA -0.117 4.203 4.320 0.000 0.000 0.206 40 K C 2.285 178.859 176.600 -0.043 0.000 1.049 40 K CA 1.288 57.556 56.287 -0.031 0.000 0.933 40 K CB -0.114 32.363 32.500 -0.038 0.000 0.717 40 K HN -0.011 nan 8.250 nan 0.000 0.442 41 R N 0.610 121.029 120.500 -0.135 0.000 2.075 41 R HA -0.005 4.335 4.340 0.000 0.000 0.232 41 R C 1.858 178.148 176.300 -0.018 0.000 1.126 41 R CA 1.428 57.447 56.100 -0.136 0.000 0.963 41 R CB -0.593 29.546 30.300 -0.268 0.000 0.858 41 R HN 0.219 nan 8.270 nan 0.000 0.435 42 F N -0.387 119.562 119.950 -0.001 0.000 2.134 42 F HA -0.164 4.363 4.527 0.000 0.000 0.299 42 F C 2.361 178.161 175.800 0.000 0.000 1.097 42 F CA 0.482 58.481 58.000 -0.000 0.000 1.264 42 F CB -0.271 38.729 39.000 -0.000 0.000 1.001 42 F HN 0.153 nan 8.300 nan 0.000 0.479 43 A N 0.471 123.402 122.820 0.186 0.000 1.877 43 A HA -0.215 4.105 4.320 0.000 0.000 0.216 43 A C 1.990 179.619 177.584 0.075 0.000 1.186 43 A CA 1.854 53.955 52.037 0.105 0.000 0.620 43 A CB -0.741 18.302 19.000 0.071 0.000 0.822 43 A HN 0.429 nan 8.150 nan 0.000 0.443 44 E N -0.183 120.053 120.200 0.061 0.000 2.077 44 E HA -0.207 4.143 4.350 0.000 0.000 0.193 44 E C 2.007 178.637 176.600 0.049 0.000 0.989 44 E CA 1.350 57.775 56.400 0.040 0.000 0.800 44 E CB -0.255 29.458 29.700 0.021 0.000 0.746 44 E HN 0.745 nan 8.360 nan 0.000 0.452 45 E N 0.822 121.069 120.200 0.078 0.000 2.051 45 E HA -0.173 4.177 4.350 0.000 0.000 0.192 45 E C 2.348 178.984 176.600 0.060 0.000 0.991 45 E CA 1.581 58.028 56.400 0.079 0.000 0.799 45 E CB -0.109 29.671 29.700 0.133 0.000 0.748 45 E HN 0.210 nan 8.360 nan 0.000 0.449 46 S N 1.144 116.884 115.700 0.066 0.000 2.402 46 S HA -0.109 4.361 4.470 0.000 0.000 0.229 46 S C 2.080 176.697 174.600 0.027 0.000 1.021 46 S CA 0.504 58.726 58.200 0.037 0.000 0.974 46 S CB -0.375 62.844 63.200 0.031 0.000 0.800 46 S HN 0.192 nan 8.310 nan 0.000 0.484 47 L N 1.033 122.274 121.223 0.031 0.000 2.046 47 L HA -0.089 4.251 4.340 0.000 0.000 0.208 47 L C 2.982 179.859 176.870 0.012 0.000 1.077 47 L CA 1.669 56.521 54.840 0.020 0.000 0.747 47 L CB -0.375 41.696 42.059 0.020 0.000 0.896 47 L HN 0.333 nan 8.230 nan 0.000 0.432 48 K N 0.514 120.923 120.400 0.014 0.000 2.097 48 K HA -0.214 4.106 4.320 0.000 0.000 0.206 48 K C 1.757 178.361 176.600 0.007 0.000 1.049 48 K CA 1.611 57.903 56.287 0.008 0.000 0.933 48 K CB -0.023 32.483 32.500 0.012 0.000 0.717 48 K HN 0.467 nan 8.250 nan 0.000 0.442 49 E N 0.703 120.909 120.200 0.011 0.000 2.106 49 E HA -0.130 4.220 4.350 0.000 0.000 0.192 49 E C 2.077 178.679 176.600 0.004 0.000 0.984 49 E CA 0.575 56.979 56.400 0.007 0.000 0.806 49 E CB -0.010 29.695 29.700 0.007 0.000 0.750 49 E HN 0.223 nan 8.360 nan 0.000 0.458 50 L N 0.501 121.727 121.223 0.005 0.000 2.027 50 L HA -0.140 4.200 4.340 0.000 0.000 0.206 50 L C 2.419 179.289 176.870 0.000 0.000 1.074 50 L CA 1.145 55.987 54.840 0.004 0.000 0.745 50 L CB -0.345 41.718 42.059 0.008 0.000 0.898 50 L HN 0.138 nan 8.230 nan 0.000 0.433 51 A N -0.163 122.655 122.820 -0.002 0.000 1.883 51 A HA -0.273 4.047 4.320 0.000 0.000 0.217 51 A C 1.811 179.391 177.584 -0.007 0.000 1.186 51 A CA 2.099 54.130 52.037 -0.009 0.000 0.624 51 A CB -0.672 18.320 19.000 -0.014 0.000 0.822 51 A HN 0.467 nan 8.150 nan 0.000 0.444 52 D N -0.700 119.698 120.400 -0.004 0.000 2.144 52 D HA -0.098 4.542 4.640 0.000 0.000 0.199 52 D C 2.206 178.504 176.300 -0.003 0.000 0.984 52 D CA 1.504 55.502 54.000 -0.004 0.000 0.834 52 D CB -0.322 40.477 40.800 -0.002 0.000 0.955 52 D HN 0.403 nan 8.370 nan 0.000 0.465 53 S N -0.342 115.356 115.700 -0.002 0.000 2.387 53 S HA -0.032 4.438 4.470 0.000 0.000 0.226 53 S C 2.074 176.673 174.600 -0.002 0.000 1.026 53 S CA 0.316 58.515 58.200 -0.002 0.000 0.972 53 S CB -0.145 63.054 63.200 -0.001 0.000 0.814 53 S HN 0.165 nan 8.310 nan 0.000 0.477 54 I N 1.045 121.613 120.570 -0.003 0.000 2.286 54 I HA -0.156 4.014 4.170 0.000 0.000 0.248 54 I C 2.710 178.823 176.117 -0.005 0.000 1.115 54 I CA 1.016 62.314 61.300 -0.003 0.000 1.392 54 I CB -0.269 37.729 38.000 -0.005 0.000 1.065 54 I HN 0.249 nan 8.210 nan 0.000 0.418 55 R N 0.311 120.807 120.500 -0.006 0.000 2.127 55 R HA -0.171 4.169 4.340 0.000 0.000 0.238 55 R C 2.026 178.323 176.300 -0.005 0.000 1.134 55 R CA 1.143 57.239 56.100 -0.007 0.000 0.975 55 R CB -0.048 30.248 30.300 -0.007 0.000 0.865 55 R HN 0.373 nan 8.270 nan 0.000 0.447 56 E N -0.058 120.140 120.200 -0.004 0.000 2.099 56 E HA -0.033 4.317 4.350 0.000 0.000 0.191 56 E C 1.349 177.947 176.600 -0.003 0.000 0.962 56 E CA 1.031 57.429 56.400 -0.003 0.000 0.826 56 E CB 0.239 29.937 29.700 -0.003 0.000 0.788 56 E HN 0.055 nan 8.360 nan 0.000 0.461 57 K N -0.243 120.155 120.400 -0.002 0.000 2.355 57 K HA 0.293 4.613 4.320 0.000 0.000 0.198 57 K C 0.438 177.037 176.600 -0.002 0.000 1.039 57 K CA 0.527 56.813 56.287 -0.002 0.000 1.075 57 K CB 1.276 33.775 32.500 -0.002 0.000 0.870 57 K HN 0.226 nan 8.250 nan 0.000 0.540 58 G N 0.832 109.631 108.800 -0.002 0.000 2.828 58 G HA2 -0.260 3.700 3.960 0.000 0.000 0.463 58 G HA3 -0.260 3.700 3.960 0.000 0.000 0.463 58 G C -0.721 174.180 174.900 0.001 0.000 1.394 58 G CA -0.834 44.265 45.100 -0.001 0.000 0.862 58 G HN 0.073 nan 8.290 nan 0.000 0.540 59 L N 0.393 121.618 121.223 0.003 0.000 2.426 59 L HA 0.270 4.610 4.340 0.000 0.000 0.271 59 L C 2.062 178.935 176.870 0.005 0.000 1.169 59 L CA -0.453 54.391 54.840 0.007 0.000 0.836 59 L CB 0.962 43.028 42.059 0.012 0.000 1.112 59 L HN 0.677 nan 8.230 nan 0.000 0.465 60 L N 2.456 123.682 121.223 0.005 0.000 2.027 60 L HA -0.069 4.271 4.340 0.000 0.000 0.206 60 L C 0.652 177.524 176.870 0.003 0.000 1.074 60 L CA 1.780 56.622 54.840 0.003 0.000 0.745 60 L CB 0.058 42.119 42.059 0.004 0.000 0.898 60 L HN 0.628 nan 8.230 nan 0.000 0.433 61 Q N -0.244 119.559 119.800 0.005 0.000 2.377 61 Q HA 0.429 4.769 4.340 0.000 0.000 0.271 61 Q C -2.390 173.612 176.000 0.004 0.000 1.077 61 Q CA -2.318 53.487 55.803 0.003 0.000 0.820 61 Q CB 1.475 30.215 28.738 0.004 0.000 1.347 61 Q HN 0.033 nan 8.270 nan 0.000 0.444 62 P HA 0.040 nan 4.420 nan 0.000 0.272 62 P C -0.755 176.543 177.300 -0.003 0.000 1.230 62 P CA -0.150 62.947 63.100 -0.005 0.000 0.788 62 P CB 0.570 32.260 31.700 -0.015 0.000 0.949 63 L N 1.113 122.334 121.223 -0.004 0.000 2.418 63 L HA 0.320 4.660 4.340 0.000 0.000 0.265 63 L C 0.545 177.398 176.870 -0.028 0.000 1.143 63 L CA -0.505 54.332 54.840 -0.006 0.000 0.809 63 L CB 0.144 42.207 42.059 0.007 0.000 1.124 63 L HN 0.258 nan 8.230 nan 0.000 0.456 64 L N 3.651 124.856 121.223 -0.031 0.000 2.287 64 L HA 0.611 4.951 4.340 0.000 0.000 0.287 64 L C -0.509 176.336 176.870 -0.041 0.000 1.022 64 L CA -0.506 54.316 54.840 -0.031 0.000 0.814 64 L CB 1.521 43.567 42.059 -0.020 0.000 1.217 64 L HN 0.502 nan 8.230 nan 0.000 0.420 65 V N 2.895 122.788 119.914 -0.035 0.000 3.160 65 V HA 0.760 4.880 4.120 0.000 0.000 0.310 65 V C -1.036 175.083 176.094 0.043 0.000 1.181 65 V CA -0.956 61.338 62.300 -0.010 0.000 1.047 65 V CB 2.191 34.002 31.823 -0.019 0.000 1.068 65 V HN 0.949 nan 8.190 nan 0.000 0.441 66 R N 0.467 121.023 120.500 0.094 0.000 2.808 66 R HA 0.776 5.116 4.340 0.000 0.000 0.272 66 R C -3.222 173.178 176.300 0.166 0.000 0.995 66 R CA -1.989 54.179 56.100 0.114 0.000 0.917 66 R CB 1.756 32.085 30.300 0.049 0.000 1.217 66 R HN 0.480 nan 8.270 nan 0.000 0.471 67 P HA 0.038 nan 4.420 nan 0.000 0.268 67 P C -1.385 175.878 177.300 -0.062 0.000 1.204 67 P CA 0.039 63.119 63.100 -0.032 0.000 0.768 67 P CB 0.755 32.432 31.700 -0.038 0.000 0.842 68 Q N 2.390 122.111 119.800 -0.131 0.000 2.296 68 Q HA 0.509 4.849 4.340 0.000 0.000 0.254 68 Q C 0.323 176.260 176.000 -0.104 0.000 0.936 68 Q CA 0.294 56.048 55.803 -0.081 0.000 0.834 68 Q CB 1.038 29.752 28.738 -0.039 0.000 1.340 68 Q HN 0.635 nan 8.270 nan 0.000 0.428 69 G N 3.629 112.381 108.800 -0.080 0.000 2.611 69 G HA2 -0.333 3.627 3.960 0.000 0.000 0.301 69 G HA3 -0.333 3.627 3.960 0.000 0.000 0.301 69 G C 0.192 175.028 174.900 -0.108 0.000 1.233 69 G CA 0.404 45.460 45.100 -0.074 0.000 0.993 69 G HN 0.689 nan 8.290 nan 0.000 0.553 70 D N 2.033 122.374 120.400 -0.099 0.000 2.340 70 D HA 0.309 4.949 4.640 0.000 0.000 0.220 70 D C 1.357 177.547 176.300 -0.183 0.000 1.039 70 D CA 1.414 55.346 54.000 -0.113 0.000 0.866 70 D CB 0.377 41.139 40.800 -0.064 0.000 0.913 70 D HN 0.672 nan 8.370 nan 0.000 0.523 71 G N -0.972 107.691 108.800 -0.228 0.000 3.291 71 G HA2 0.485 4.445 3.960 0.000 0.000 0.173 71 G HA3 0.485 4.445 3.960 0.000 0.000 0.173 71 G C -1.207 173.322 174.900 -0.619 0.000 1.099 71 G CA -0.405 44.490 45.100 -0.341 0.000 0.794 71 G HN 0.019 nan 8.290 nan 0.000 0.651 72 Y N -0.721 119.579 120.300 0.000 0.000 2.634 72 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 72 Y C -0.222 175.661 175.900 -0.028 0.000 1.058 72 Y CA -0.858 57.235 58.100 -0.012 0.000 1.081 72 Y CB 2.455 40.909 38.460 -0.010 0.000 1.295 72 Y HN 0.490 nan 8.280 nan 0.000 0.487 73 E N 1.376 121.649 120.200 0.120 0.000 2.275 73 E HA 0.328 4.678 4.350 0.000 0.000 0.270 73 E C -1.589 174.986 176.600 -0.041 0.000 0.882 73 E CA -0.712 55.694 56.400 0.011 0.000 0.758 73 E CB 1.639 31.337 29.700 -0.004 0.000 1.195 73 E HN 0.651 nan 8.360 nan 0.000 0.419 74 L N 5.044 126.172 121.223 -0.158 0.000 2.499 74 L HA 0.020 4.360 4.340 0.000 0.000 0.273 74 L C 0.322 177.118 176.870 -0.123 0.000 1.195 74 L CA 0.298 55.006 54.840 -0.220 0.000 0.882 74 L CB 1.028 42.808 42.059 -0.464 0.000 1.133 74 L HN 0.652 nan 8.230 nan 0.000 0.483 75 V N 4.114 123.978 119.914 -0.083 0.000 3.455 75 V HA 0.322 4.442 4.120 0.000 0.000 0.250 75 V C 0.380 176.450 176.094 -0.041 0.000 1.230 75 V CA 0.719 62.990 62.300 -0.048 0.000 1.105 75 V CB 0.840 32.648 31.823 -0.025 0.000 0.850 75 V HN 0.835 nan 8.190 nan 0.000 0.461 76 A N -1.059 121.733 122.820 -0.046 0.000 2.566 76 A HA 0.646 4.967 4.320 0.000 0.000 0.297 76 A C 0.306 177.877 177.584 -0.021 0.000 1.059 76 A CA 0.187 52.208 52.037 -0.026 0.000 0.691 76 A CB 1.240 20.233 19.000 -0.013 0.000 1.282 76 A HN 1.250 nan 8.150 nan 0.000 0.401 77 G N 1.220 110.020 108.800 -0.001 0.000 2.392 77 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 77 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 77 G C 0.350 175.285 174.900 0.058 0.000 1.097 77 G CA 0.747 45.862 45.100 0.025 0.000 0.840 77 G HN 1.118 nan 8.290 nan 0.000 0.492 78 E N 0.165 120.395 120.200 0.052 0.000 2.058 78 E HA -0.093 4.257 4.350 0.000 0.000 0.194 78 E C 2.682 179.376 176.600 0.157 0.000 0.997 78 E CA 1.752 58.215 56.400 0.106 0.000 0.801 78 E CB -0.082 29.659 29.700 0.069 0.000 0.746 78 E HN 0.551 nan 8.360 nan 0.000 0.450 79 R N -0.156 120.401 120.500 0.095 0.000 2.081 79 R HA -0.124 4.216 4.340 0.000 0.000 0.235 79 R C 2.570 178.916 176.300 0.076 0.000 1.131 79 R CA 1.515 57.660 56.100 0.075 0.000 0.960 79 R CB -0.509 29.820 30.300 0.048 0.000 0.856 79 R HN 0.155 nan 8.270 nan 0.000 0.436 80 R N -0.050 120.499 120.500 0.082 0.000 2.091 80 R HA -0.213 4.128 4.340 0.000 0.000 0.238 80 R C 2.289 178.651 176.300 0.104 0.000 1.136 80 R CA 1.696 57.840 56.100 0.073 0.000 0.959 80 R CB -0.472 29.868 30.300 0.066 0.000 0.856 80 R HN 0.221 nan 8.270 nan 0.000 0.437 81 Y N 0.968 121.270 120.300 0.003 0.000 2.097 81 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 81 Y C 1.982 177.885 175.900 0.006 0.000 1.152 81 Y CA 1.830 59.932 58.100 0.004 0.000 1.136 81 Y CB -0.141 38.324 38.460 0.007 0.000 0.975 81 Y HN -0.026 nan 8.280 nan 0.000 0.498 82 R N -0.011 120.451 120.500 -0.064 0.000 2.115 82 R HA -0.063 4.277 4.340 0.000 0.000 0.230 82 R C 2.454 178.681 176.300 -0.120 0.000 1.111 82 R CA 0.920 56.914 56.100 -0.175 0.000 0.976 82 R CB -0.556 29.731 30.300 -0.021 0.000 0.870 82 R HN 0.460 nan 8.270 nan 0.000 0.445 83 A N 1.429 124.218 122.820 -0.051 0.000 1.930 83 A HA -0.034 4.286 4.320 0.000 0.000 0.217 83 A C 2.382 179.933 177.584 -0.056 0.000 1.175 83 A CA 1.429 53.444 52.037 -0.037 0.000 0.627 83 A CB -0.451 18.545 19.000 -0.007 0.000 0.815 83 A HN 0.354 nan 8.150 nan 0.000 0.443 84 A N -0.115 122.665 122.820 -0.068 0.000 1.902 84 A HA -0.048 4.272 4.320 0.000 0.000 0.217 84 A C 2.159 179.681 177.584 -0.102 0.000 1.181 84 A CA 1.500 53.496 52.037 -0.067 0.000 0.623 84 A CB -0.587 18.386 19.000 -0.045 0.000 0.818 84 A HN 0.470 nan 8.150 nan 0.000 0.443 85 L N -1.382 119.733 121.223 -0.181 0.000 2.046 85 L HA -0.183 4.157 4.340 0.000 0.000 0.208 85 L C 2.890 179.698 176.870 -0.103 0.000 1.077 85 L CA 1.501 56.237 54.840 -0.174 0.000 0.747 85 L CB -0.433 41.465 42.059 -0.268 0.000 0.896 85 L HN 0.407 nan 8.230 nan 0.000 0.432 86 M N -0.706 118.840 119.600 -0.090 0.000 2.159 86 M HA -0.191 4.289 4.480 0.000 0.000 0.263 86 M C 2.348 178.623 176.300 -0.041 0.000 1.063 86 M CA 1.777 57.044 55.300 -0.055 0.000 1.110 86 M CB -0.363 32.211 32.600 -0.042 0.000 1.374 86 M HN 0.334 nan 8.290 nan 0.000 0.411 87 A N -0.373 122.422 122.820 -0.042 0.000 2.121 87 A HA 0.120 4.440 4.320 0.000 0.000 0.218 87 A C 1.695 179.263 177.584 -0.027 0.000 1.154 87 A CA 1.257 53.277 52.037 -0.029 0.000 0.679 87 A CB -0.976 18.009 19.000 -0.025 0.000 0.795 87 A HN 0.694 nan 8.150 nan 0.000 0.458 88 G N -1.578 107.201 108.800 -0.035 0.000 2.136 88 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 88 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 88 G C 0.113 174.999 174.900 -0.024 0.000 0.989 88 G CA 0.259 45.342 45.100 -0.028 0.000 0.682 88 G HN 0.461 nan 8.290 nan 0.000 0.522 89 L N -0.361 120.846 121.223 -0.026 0.000 2.467 89 L HA 0.238 4.578 4.340 0.000 0.000 0.270 89 L C 1.752 178.613 176.870 -0.015 0.000 1.205 89 L CA 0.066 54.896 54.840 -0.018 0.000 0.828 89 L CB 0.568 42.617 42.059 -0.016 0.000 1.101 89 L HN 0.237 nan 8.230 nan 0.000 0.479 90 Q N 0.558 120.354 119.800 -0.006 0.000 2.349 90 Q HA 0.133 4.474 4.340 0.000 0.000 0.209 90 Q C -0.271 175.733 176.000 0.007 0.000 0.920 90 Q CA 0.579 56.383 55.803 0.001 0.000 0.901 90 Q CB 0.766 29.506 28.738 0.003 0.000 1.021 90 Q HN 0.640 nan 8.270 nan 0.000 0.519 91 E N 0.092 120.295 120.200 0.004 0.000 2.369 91 E HA 0.507 4.857 4.350 0.000 0.000 0.270 91 E C -1.348 175.253 176.600 0.003 0.000 0.909 91 E CA -0.778 55.625 56.400 0.005 0.000 0.775 91 E CB 2.953 32.654 29.700 0.001 0.000 1.270 91 E HN -0.062 nan 8.360 nan 0.000 0.445 92 V N -1.489 118.426 119.914 0.002 0.000 3.087 92 V HA 0.603 4.723 4.120 0.000 0.000 0.306 92 V C -2.665 173.422 176.094 -0.011 0.000 1.187 92 V CA -1.999 60.303 62.300 0.003 0.000 0.999 92 V CB 1.329 33.167 31.823 0.025 0.000 1.049 92 V HN 0.600 nan 8.190 nan 0.000 0.431 93 P HA 0.719 nan 4.420 nan 0.000 0.271 93 P C -0.473 176.809 177.300 -0.031 0.000 1.218 93 P CA 0.111 63.197 63.100 -0.023 0.000 0.780 93 P CB 1.519 33.211 31.700 -0.014 0.000 0.901 94 A N 1.388 124.177 122.820 -0.052 0.000 2.608 94 A HA 0.551 4.871 4.320 0.000 0.000 0.292 94 A C -1.489 176.052 177.584 -0.072 0.000 1.066 94 A CA -0.598 51.398 52.037 -0.067 0.000 0.676 94 A CB 1.384 20.319 19.000 -0.108 0.000 1.277 94 A HN 0.273 nan 8.150 nan 0.000 0.413 95 V N 1.325 121.202 119.914 -0.062 0.000 2.409 95 V HA 0.491 4.611 4.120 0.000 0.000 0.291 95 V C -0.325 175.738 176.094 -0.053 0.000 1.020 95 V CA -0.545 61.726 62.300 -0.048 0.000 0.848 95 V CB 1.474 33.281 31.823 -0.027 0.000 0.990 95 V HN 0.707 nan 8.190 nan 0.000 0.430 96 V N 5.954 125.838 119.914 -0.050 0.000 2.439 96 V HA 0.611 4.732 4.120 0.000 0.000 0.282 96 V C -0.013 176.089 176.094 0.014 0.000 1.039 96 V CA -0.614 61.673 62.300 -0.021 0.000 0.913 96 V CB 1.538 33.354 31.823 -0.011 0.000 0.983 96 V HN 0.733 nan 8.190 nan 0.000 0.460 97 K N 2.169 122.587 120.400 0.029 0.000 2.469 97 K HA 0.443 4.763 4.320 0.000 0.000 0.254 97 K C -1.499 175.122 176.600 0.035 0.000 0.939 97 K CA -0.832 55.470 56.287 0.026 0.000 0.812 97 K CB 2.268 34.776 32.500 0.013 0.000 1.301 97 K HN 0.523 nan 8.250 nan 0.000 0.433 98 D N 2.709 123.126 120.400 0.028 0.000 2.393 98 D HA 0.291 4.931 4.640 0.000 0.000 0.232 98 D C -0.250 176.060 176.300 0.016 0.000 1.192 98 D CA 0.008 54.023 54.000 0.024 0.000 0.882 98 D CB 0.289 41.101 40.800 0.020 0.000 1.038 98 D HN 0.194 nan 8.370 nan 0.000 0.499 99 L N 1.691 122.923 121.223 0.015 0.000 2.365 99 L HA 0.395 4.735 4.340 0.000 0.000 0.273 99 L C 0.997 177.871 176.870 0.007 0.000 1.000 99 L CA -0.941 53.905 54.840 0.010 0.000 0.819 99 L CB 2.001 44.065 42.059 0.008 0.000 1.284 99 L HN 0.245 nan 8.230 nan 0.000 0.418 100 T N -3.055 111.502 114.554 0.005 0.000 2.788 100 T HA 0.102 4.452 4.350 0.000 0.000 0.287 100 T C 0.668 175.369 174.700 0.002 0.000 1.007 100 T CA -0.612 61.490 62.100 0.003 0.000 1.005 100 T CB 1.040 69.909 68.868 0.002 0.000 1.012 100 T HN 0.507 nan 8.240 nan 0.000 0.530 101 D N 0.110 120.510 120.400 0.001 0.000 2.123 101 D HA -0.086 4.554 4.640 0.000 0.000 0.196 101 D C 2.296 178.597 176.300 0.002 0.000 0.992 101 D CA 1.244 55.244 54.000 0.000 0.000 0.833 101 D CB -0.175 40.625 40.800 -0.001 0.000 0.954 101 D HN 0.524 nan 8.370 nan 0.000 0.455 102 R N 0.536 121.038 120.500 0.003 0.000 2.083 102 R HA -0.114 4.226 4.340 0.000 0.000 0.237 102 R C 2.197 178.500 176.300 0.005 0.000 1.137 102 R CA 1.186 57.288 56.100 0.004 0.000 0.951 102 R CB -0.224 30.078 30.300 0.004 0.000 0.851 102 R HN 0.399 nan 8.270 nan 0.000 0.434 103 E N 0.342 120.545 120.200 0.005 0.000 2.110 103 E HA -0.154 4.196 4.350 0.000 0.000 0.193 103 E C 2.011 178.613 176.600 0.004 0.000 0.988 103 E CA 1.083 57.486 56.400 0.005 0.000 0.804 103 E CB -0.113 29.590 29.700 0.005 0.000 0.745 103 E HN 0.344 nan 8.360 nan 0.000 0.458 104 A N 1.582 124.403 122.820 0.003 0.000 1.898 104 A HA -0.127 4.193 4.320 0.000 0.000 0.216 104 A C 2.173 179.757 177.584 0.001 0.000 1.181 104 A CA 0.803 52.840 52.037 0.000 0.000 0.620 104 A CB -0.540 18.459 19.000 -0.003 0.000 0.819 104 A HN 0.209 nan 8.150 nan 0.000 0.442 105 L N -0.664 120.561 121.223 0.003 0.000 2.027 105 L HA -0.185 4.155 4.340 0.000 0.000 0.206 105 L C 2.646 179.522 176.870 0.010 0.000 1.074 105 L CA 2.177 57.020 54.840 0.005 0.000 0.745 105 L CB -0.404 41.659 42.059 0.006 0.000 0.898 105 L HN 0.677 nan 8.230 nan 0.000 0.433 106 E N 0.078 120.285 120.200 0.011 0.000 2.097 106 E HA -0.277 4.073 4.350 0.000 0.000 0.196 106 E C 2.323 178.933 176.600 0.016 0.000 1.000 106 E CA 1.490 57.900 56.400 0.016 0.000 0.804 106 E CB -0.118 29.590 29.700 0.014 0.000 0.740 106 E HN 0.514 nan 8.360 nan 0.000 0.454 107 L N 0.274 121.503 121.223 0.011 0.000 2.017 107 L HA -0.182 4.158 4.340 0.000 0.000 0.208 107 L C 2.731 179.607 176.870 0.010 0.000 1.073 107 L CA 1.081 55.926 54.840 0.009 0.000 0.745 107 L CB -0.565 41.496 42.059 0.004 0.000 0.894 107 L HN 0.261 nan 8.230 nan 0.000 0.432 108 A N 0.215 123.039 122.820 0.006 0.000 1.892 108 A HA -0.218 4.102 4.320 0.000 0.000 0.218 108 A C 2.232 179.822 177.584 0.011 0.000 1.188 108 A CA 1.708 53.748 52.037 0.005 0.000 0.631 108 A CB -0.800 18.200 19.000 0.001 0.000 0.822 108 A HN 0.372 nan 8.150 nan 0.000 0.447 109 L N -0.776 120.457 121.223 0.016 0.000 2.056 109 L HA -0.147 4.193 4.340 0.000 0.000 0.207 109 L C 2.521 179.412 176.870 0.035 0.000 1.078 109 L CA 1.035 55.889 54.840 0.024 0.000 0.749 109 L CB -0.495 41.584 42.059 0.033 0.000 0.901 109 L HN 0.251 nan 8.230 nan 0.000 0.433 110 V N 0.585 120.521 119.914 0.037 0.000 2.427 110 V HA -0.257 3.863 4.120 0.000 0.000 0.248 110 V C 2.506 178.621 176.094 0.034 0.000 1.051 110 V CA 2.044 64.370 62.300 0.044 0.000 1.048 110 V CB -0.611 31.234 31.823 0.035 0.000 0.666 110 V HN 0.648 nan 8.190 nan 0.000 0.456 111 E N 0.273 120.486 120.200 0.022 0.000 2.150 111 E HA -0.243 4.107 4.350 0.000 0.000 0.193 111 E C 2.067 178.676 176.600 0.016 0.000 0.985 111 E CA 1.531 57.941 56.400 0.017 0.000 0.814 111 E CB -0.463 29.244 29.700 0.011 0.000 0.752 111 E HN 0.592 nan 8.360 nan 0.000 0.466 112 N N 1.015 119.723 118.700 0.014 0.000 2.142 112 N HA -0.088 4.652 4.740 0.000 0.000 0.186 112 N C 1.883 177.395 175.510 0.004 0.000 1.023 112 N CA 0.946 54.000 53.050 0.006 0.000 0.852 112 N CB -0.051 38.436 38.487 0.001 0.000 0.998 112 N HN 0.270 nan 8.380 nan 0.000 0.424 113 L N 0.896 122.128 121.223 0.014 0.000 2.549 113 L HA -0.068 4.272 4.340 0.000 0.000 0.229 113 L C 1.889 178.781 176.870 0.036 0.000 1.158 113 L CA 0.615 55.467 54.840 0.020 0.000 0.842 113 L CB -0.056 42.050 42.059 0.079 0.000 0.952 113 L HN 0.183 nan 8.230 nan 0.000 0.452 114 Q N -0.574 119.244 119.800 0.030 0.000 2.384 114 Q HA 0.113 4.453 4.340 0.000 0.000 0.207 114 Q C 0.393 176.404 176.000 0.018 0.000 0.904 114 Q CA -0.123 55.698 55.803 0.029 0.000 0.933 114 Q CB 0.515 29.270 28.738 0.028 0.000 1.077 114 Q HN 0.467 nan 8.270 nan 0.000 0.522 115 R N 1.226 121.733 120.500 0.011 0.000 2.738 115 R HA 0.023 4.363 4.340 0.000 0.000 0.268 115 R C 0.813 177.116 176.300 0.005 0.000 1.062 115 R CA 0.053 56.158 56.100 0.007 0.000 1.158 115 R CB 0.429 30.732 30.300 0.005 0.000 1.046 115 R HN 0.062 nan 8.270 nan 0.000 0.493 116 E N 1.057 121.259 120.200 0.004 0.000 2.494 116 E HA -0.077 4.274 4.350 0.000 0.000 0.193 116 E C 0.058 176.658 176.600 0.000 0.000 1.074 116 E CA 0.512 56.913 56.400 0.002 0.000 0.867 116 E CB 0.186 29.887 29.700 0.000 0.000 0.924 116 E HN 0.452 nan 8.360 nan 0.000 0.502 117 D N -0.286 120.114 120.400 0.000 0.000 2.348 117 D HA 0.018 4.658 4.640 0.000 0.000 0.211 117 D C 0.024 176.320 176.300 -0.006 0.000 0.998 117 D CA 0.111 54.111 54.000 0.000 0.000 0.873 117 D CB 0.371 41.173 40.800 0.004 0.000 0.925 117 D HN 0.050 nan 8.370 nan 0.000 0.524 118 L N 0.852 122.067 121.223 -0.014 0.000 2.349 118 L HA 0.208 4.548 4.340 0.000 0.000 0.275 118 L C 0.832 177.685 176.870 -0.028 0.000 1.115 118 L CA -0.299 54.524 54.840 -0.028 0.000 0.820 118 L CB 1.358 43.387 42.059 -0.049 0.000 1.135 118 L HN -0.144 nan 8.230 nan 0.000 0.445 119 S N 3.803 119.483 115.700 -0.032 0.000 2.632 119 S HA 0.475 4.945 4.470 0.000 0.000 0.271 119 S C -1.738 172.835 174.600 -0.046 0.000 1.260 119 S CA -1.092 57.091 58.200 -0.027 0.000 1.010 119 S CB 1.075 64.263 63.200 -0.021 0.000 0.965 119 S HN 0.566 nan 8.310 nan 0.000 0.534 120 P HA -0.063 nan 4.420 nan 0.000 0.223 120 P C 1.338 178.598 177.300 -0.067 0.000 1.144 120 P CA 0.583 63.656 63.100 -0.045 0.000 0.783 120 P CB -0.160 31.532 31.700 -0.013 0.000 0.771 121 V N 0.696 120.578 119.914 -0.052 0.000 2.488 121 V HA -0.150 3.970 4.120 0.000 0.000 0.246 121 V C 2.524 178.568 176.094 -0.082 0.000 1.046 121 V CA 1.627 63.895 62.300 -0.053 0.000 1.053 121 V CB -1.082 30.723 31.823 -0.030 0.000 0.679 121 V HN 0.140 nan 8.190 nan 0.000 0.458 122 E N 0.071 120.218 120.200 -0.088 0.000 2.106 122 E HA -0.213 4.137 4.350 0.000 0.000 0.192 122 E C 2.197 178.685 176.600 -0.187 0.000 0.984 122 E CA 1.195 57.533 56.400 -0.102 0.000 0.806 122 E CB -0.106 29.549 29.700 -0.075 0.000 0.750 122 E HN 0.665 nan 8.360 nan 0.000 0.458 123 E N 0.874 120.921 120.200 -0.256 0.000 2.058 123 E HA -0.231 4.119 4.350 0.000 0.000 0.194 123 E C 2.155 178.290 176.600 -0.775 0.000 0.997 123 E CA 1.044 57.123 56.400 -0.534 0.000 0.801 123 E CB -0.161 29.258 29.700 -0.469 0.000 0.746 123 E HN 0.227 nan 8.360 nan 0.000 0.450 124 A N 1.544 124.121 122.820 -0.405 0.000 1.865 124 A HA -0.239 4.081 4.320 0.000 0.000 0.217 124 A C 2.077 179.587 177.584 -0.123 0.000 1.191 124 A CA 1.650 53.567 52.037 -0.201 0.000 0.623 124 A CB -0.528 18.436 19.000 -0.059 0.000 0.826 124 A HN 0.111 nan 8.150 nan 0.000 0.444 125 R N -0.964 119.469 120.500 -0.112 0.000 2.096 125 R HA -0.105 4.235 4.340 0.000 0.000 0.235 125 R C 2.349 178.621 176.300 -0.046 0.000 1.127 125 R CA 1.090 57.157 56.100 -0.055 0.000 0.968 125 R CB -0.606 29.665 30.300 -0.047 0.000 0.861 125 R HN 0.551 nan 8.270 nan 0.000 0.440 126 G N 0.060 108.792 108.800 -0.113 0.000 2.402 126 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 126 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 126 G C 1.200 176.149 174.900 0.082 0.000 1.162 126 G CA 0.434 45.503 45.100 -0.051 0.000 0.777 126 G HN 0.345 nan 8.290 nan 0.000 0.539 127 Y N 0.236 120.538 120.300 0.004 0.000 2.145 127 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 127 Y C 3.149 179.051 175.900 0.004 0.000 1.145 127 Y CA 1.182 59.285 58.100 0.004 0.000 1.148 127 Y CB -0.139 38.323 38.460 0.004 0.000 0.981 127 Y HN 0.237 nan 8.280 nan 0.000 0.507 128 Q N 0.687 120.587 119.800 0.167 0.000 2.096 128 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 128 Q C 2.392 178.432 176.000 0.066 0.000 0.982 128 Q CA 1.438 57.297 55.803 0.093 0.000 0.850 128 Q CB -0.217 28.556 28.738 0.059 0.000 0.901 128 Q HN 0.475 nan 8.270 nan 0.000 0.422 129 A N 0.648 123.503 122.820 0.058 0.000 1.902 129 A HA -0.156 4.164 4.320 0.000 0.000 0.217 129 A C 2.029 179.641 177.584 0.046 0.000 1.181 129 A CA 1.165 53.227 52.037 0.041 0.000 0.623 129 A CB -0.662 18.357 19.000 0.030 0.000 0.818 129 A HN 0.452 nan 8.150 nan 0.000 0.443 130 L N -0.625 120.638 121.223 0.067 0.000 2.093 130 L HA -0.158 4.182 4.340 0.000 0.000 0.208 130 L C 2.529 179.422 176.870 0.039 0.000 1.085 130 L CA 0.850 55.723 54.840 0.055 0.000 0.755 130 L CB -0.452 41.651 42.059 0.072 0.000 0.904 130 L HN 0.385 nan 8.230 nan 0.000 0.435 131 L N -0.526 120.724 121.223 0.045 0.000 2.046 131 L HA -0.217 4.123 4.340 0.000 0.000 0.208 131 L C 2.441 179.325 176.870 0.023 0.000 1.077 131 L CA 1.368 56.225 54.840 0.029 0.000 0.747 131 L CB -0.489 41.590 42.059 0.034 0.000 0.896 131 L HN 0.302 nan 8.230 nan 0.000 0.432 132 E N -0.264 119.952 120.200 0.026 0.000 2.204 132 E HA -0.203 4.147 4.350 0.000 0.000 0.195 132 E C 2.074 178.684 176.600 0.016 0.000 0.990 132 E CA 1.009 57.420 56.400 0.020 0.000 0.821 132 E CB -0.057 29.655 29.700 0.020 0.000 0.750 132 E HN 0.505 nan 8.360 nan 0.000 0.477 133 M N -0.953 118.657 119.600 0.017 0.000 2.618 133 M HA 0.066 4.546 4.480 0.000 0.000 0.240 133 M C 1.098 177.404 176.300 0.010 0.000 1.123 133 M CA 0.748 56.056 55.300 0.014 0.000 1.060 133 M CB 0.753 33.362 32.600 0.015 0.000 1.535 133 M HN 0.321 nan 8.290 nan 0.000 0.507 134 G N 0.282 109.088 108.800 0.010 0.000 2.192 134 G HA2 -0.164 3.796 3.960 0.000 0.000 0.193 134 G HA3 -0.164 3.796 3.960 0.000 0.000 0.193 134 G C -0.255 174.648 174.900 0.004 0.000 0.999 134 G CA -0.658 44.446 45.100 0.006 0.000 0.659 134 G HN 0.235 nan 8.290 nan 0.000 0.503 135 L N 1.443 122.669 121.223 0.005 0.000 2.375 135 L HA 0.716 5.056 4.340 0.000 0.000 0.271 135 L C 1.137 178.003 176.870 -0.006 0.000 1.107 135 L CA 0.175 55.014 54.840 -0.001 0.000 0.806 135 L CB 1.382 43.441 42.059 0.000 0.000 1.146 135 L HN 0.155 nan 8.230 nan 0.000 0.447 136 T N -0.190 114.356 114.554 -0.013 0.000 2.874 136 T HA 0.148 4.498 4.350 0.000 0.000 0.281 136 T C 1.029 175.707 174.700 -0.036 0.000 0.994 136 T CA -0.251 61.838 62.100 -0.019 0.000 1.015 136 T CB 0.798 69.655 68.868 -0.018 0.000 1.028 136 T HN 0.680 nan 8.240 nan 0.000 0.523 137 Q N 0.400 120.176 119.800 -0.041 0.000 2.096 137 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 137 Q C 1.969 177.917 176.000 -0.088 0.000 0.982 137 Q CA 1.916 57.676 55.803 -0.071 0.000 0.850 137 Q CB -0.089 28.614 28.738 -0.059 0.000 0.901 137 Q HN 0.720 nan 8.270 nan 0.000 0.422 138 E N 1.189 121.353 120.200 -0.060 0.000 2.077 138 E HA -0.200 4.150 4.350 0.000 0.000 0.193 138 E C 1.427 177.993 176.600 -0.056 0.000 0.989 138 E CA 1.485 57.852 56.400 -0.055 0.000 0.800 138 E CB 0.096 29.774 29.700 -0.037 0.000 0.746 138 E HN 0.361 nan 8.360 nan 0.000 0.452 139 E N -0.623 119.549 120.200 -0.046 0.000 2.107 139 E HA -0.099 4.252 4.350 0.000 0.000 0.191 139 E C 2.129 178.699 176.600 -0.050 0.000 0.982 139 E CA 1.013 57.390 56.400 -0.038 0.000 0.809 139 E CB 0.099 29.784 29.700 -0.024 0.000 0.756 139 E HN 0.115 nan 8.360 nan 0.000 0.459 140 V N 1.386 121.255 119.914 -0.074 0.000 2.307 140 V HA -0.271 3.849 4.120 0.000 0.000 0.245 140 V C 2.320 178.323 176.094 -0.152 0.000 1.045 140 V CA 1.900 64.137 62.300 -0.104 0.000 1.024 140 V CB -0.639 31.091 31.823 -0.155 0.000 0.651 140 V HN 0.329 nan 8.190 nan 0.000 0.449 141 A N -0.189 122.524 122.820 -0.179 0.000 1.908 141 A HA -0.279 4.041 4.320 0.000 0.000 0.218 141 A C 2.398 179.928 177.584 -0.089 0.000 1.181 141 A CA 2.192 54.128 52.037 -0.167 0.000 0.627 141 A CB -0.589 18.327 19.000 -0.140 0.000 0.818 141 A HN 0.482 nan 8.150 nan 0.000 0.445 142 R N -0.755 119.707 120.500 -0.064 0.000 2.092 142 R HA -0.085 4.255 4.340 0.000 0.000 0.231 142 R C 2.303 178.588 176.300 -0.026 0.000 1.119 142 R CA 1.127 57.205 56.100 -0.038 0.000 0.970 142 R CB -0.155 30.127 30.300 -0.030 0.000 0.864 142 R HN 0.417 nan 8.270 nan 0.000 0.440 143 R N 0.076 120.560 120.500 -0.025 0.000 2.115 143 R HA -0.062 4.278 4.340 0.000 0.000 0.230 143 R C 2.064 178.367 176.300 0.006 0.000 1.111 143 R CA 1.519 57.615 56.100 -0.007 0.000 0.976 143 R CB -0.199 30.102 30.300 0.000 0.000 0.870 143 R HN 0.302 nan 8.270 nan 0.000 0.445 144 V N -3.020 116.895 119.914 0.002 0.000 3.647 144 V HA 0.395 4.515 4.120 0.000 0.000 0.279 144 V C 0.948 177.055 176.094 0.022 0.000 1.314 144 V CA 0.484 62.804 62.300 0.034 0.000 1.125 144 V CB -0.058 31.819 31.823 0.089 0.000 0.907 144 V HN 0.375 nan 8.190 nan 0.000 0.434 145 G N 0.619 109.419 108.800 -0.001 0.000 2.225 145 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 145 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 145 G C -0.098 174.800 174.900 -0.003 0.000 1.060 145 G CA 0.625 45.724 45.100 -0.001 0.000 0.833 145 G HN 0.687 nan 8.290 nan 0.000 0.498 146 K N -0.825 119.561 120.400 -0.024 0.000 2.433 146 K HA 0.814 5.134 4.320 0.000 0.000 0.252 146 K C 0.338 176.909 176.600 -0.049 0.000 1.015 146 K CA -0.461 55.809 56.287 -0.027 0.000 0.860 146 K CB 1.883 34.369 32.500 -0.022 0.000 1.359 146 K HN 0.603 nan 8.250 nan 0.000 0.452 147 A N 0.795 123.592 122.820 -0.038 0.000 2.351 147 A HA 0.161 4.481 4.320 0.000 0.000 0.257 147 A C 1.128 178.673 177.584 -0.066 0.000 1.087 147 A CA -0.053 51.959 52.037 -0.041 0.000 0.798 147 A CB 0.554 19.540 19.000 -0.023 0.000 1.033 147 A HN 0.901 nan 8.150 nan 0.000 0.488 148 R N 0.884 121.347 120.500 -0.061 0.000 2.091 148 R HA -0.163 4.177 4.340 0.000 0.000 0.238 148 R C 2.248 178.511 176.300 -0.061 0.000 1.136 148 R CA 2.261 58.316 56.100 -0.074 0.000 0.959 148 R CB -0.346 29.922 30.300 -0.053 0.000 0.856 148 R HN 0.938 nan 8.270 nan 0.000 0.437 149 S N -0.577 115.101 115.700 -0.036 0.000 2.383 149 S HA -0.137 4.333 4.470 0.000 0.000 0.229 149 S C 1.877 176.470 174.600 -0.012 0.000 1.030 149 S CA 1.801 59.990 58.200 -0.020 0.000 1.002 149 S CB -0.634 62.560 63.200 -0.010 0.000 0.829 149 S HN 0.366 nan 8.310 nan 0.000 0.467 150 T N 2.183 116.727 114.554 -0.016 0.000 2.746 150 T HA -0.017 4.333 4.350 0.000 0.000 0.267 150 T C 1.909 176.622 174.700 0.022 0.000 1.039 150 T CA 1.404 63.511 62.100 0.013 0.000 1.142 150 T CB -0.605 68.272 68.868 0.015 0.000 0.866 150 T HN 0.304 nan 8.240 nan 0.000 0.444 151 V N 1.686 121.542 119.914 -0.097 0.000 2.307 151 V HA -0.153 3.967 4.120 0.000 0.000 0.245 151 V C 2.916 179.005 176.094 -0.009 0.000 1.045 151 V CA 1.711 63.884 62.300 -0.211 0.000 1.024 151 V CB -1.237 30.324 31.823 -0.436 0.000 0.651 151 V HN 0.528 nan 8.190 nan 0.000 0.449 152 A N 0.245 123.052 122.820 -0.021 0.000 1.908 152 A HA -0.277 4.043 4.320 0.000 0.000 0.218 152 A C 2.029 179.638 177.584 0.042 0.000 1.181 152 A CA 2.426 54.470 52.037 0.012 0.000 0.627 152 A CB -0.834 18.165 19.000 -0.002 0.000 0.818 152 A HN 0.605 nan 8.150 nan 0.000 0.445 153 N N 0.146 118.871 118.700 0.042 0.000 2.120 153 N HA -0.066 4.675 4.740 0.000 0.000 0.188 153 N C 1.832 177.386 175.510 0.072 0.000 1.024 153 N CA 1.669 54.748 53.050 0.048 0.000 0.852 153 N CB -0.399 38.112 38.487 0.040 0.000 1.003 153 N HN 0.457 nan 8.380 nan 0.000 0.424 154 A N 0.510 123.403 122.820 0.121 0.000 1.933 154 A HA -0.080 4.241 4.320 0.000 0.000 0.218 154 A C 2.159 179.812 177.584 0.116 0.000 1.175 154 A CA 0.992 53.113 52.037 0.140 0.000 0.628 154 A CB -0.764 18.396 19.000 0.267 0.000 0.814 154 A HN 0.256 nan 8.150 nan 0.000 0.444 155 L N -1.181 120.126 121.223 0.140 0.000 2.083 155 L HA -0.201 4.140 4.340 0.000 0.000 0.209 155 L C 2.798 179.704 176.870 0.060 0.000 1.083 155 L CA 1.386 56.287 54.840 0.102 0.000 0.752 155 L CB -0.453 41.663 42.059 0.096 0.000 0.899 155 L HN 0.360 nan 8.230 nan 0.000 0.433 156 R N -0.014 120.517 120.500 0.052 0.000 2.127 156 R HA -0.165 4.175 4.340 0.000 0.000 0.238 156 R C 2.257 178.577 176.300 0.033 0.000 1.134 156 R CA 1.155 57.278 56.100 0.038 0.000 0.975 156 R CB -0.421 29.900 30.300 0.034 0.000 0.865 156 R HN 0.333 nan 8.270 nan 0.000 0.447 157 L N 0.658 121.902 121.223 0.034 0.000 2.189 157 L HA -0.214 4.126 4.340 0.000 0.000 0.214 157 L C 2.008 178.890 176.870 0.020 0.000 1.097 157 L CA 1.075 55.930 54.840 0.025 0.000 0.764 157 L CB -0.402 41.668 42.059 0.020 0.000 0.900 157 L HN 0.272 nan 8.230 nan 0.000 0.436 158 L N -0.074 121.162 121.223 0.022 0.000 2.551 158 L HA -0.157 4.183 4.340 0.000 0.000 0.228 158 L C 2.287 179.168 176.870 0.018 0.000 1.153 158 L CA 0.604 55.454 54.840 0.017 0.000 0.851 158 L CB -0.428 41.643 42.059 0.019 0.000 0.959 158 L HN 0.523 nan 8.230 nan 0.000 0.451 159 Q N -0.175 119.638 119.800 0.021 0.000 2.360 159 Q HA 0.154 4.494 4.340 0.000 0.000 0.202 159 Q C 0.559 176.572 176.000 0.021 0.000 0.915 159 Q CA 0.003 55.818 55.803 0.021 0.000 0.943 159 Q CB 0.181 28.933 28.738 0.022 0.000 1.064 159 Q HN 0.441 nan 8.270 nan 0.000 0.511 160 L N 3.314 124.549 121.223 0.021 0.000 2.395 160 L HA 0.355 4.695 4.340 0.000 0.000 0.269 160 L C -1.875 175.006 176.870 0.018 0.000 1.133 160 L CA -2.298 52.555 54.840 0.021 0.000 0.812 160 L CB 0.421 42.493 42.059 0.021 0.000 1.125 160 L HN 0.045 nan 8.230 nan 0.000 0.452 161 P HA 0.088 nan 4.420 nan 0.000 0.269 161 P C -2.371 174.936 177.300 0.011 0.000 1.209 161 P CA -1.268 61.842 63.100 0.017 0.000 0.776 161 P CB 0.305 32.017 31.700 0.021 0.000 0.876 162 P HA -0.235 nan 4.420 nan 0.000 0.216 162 P C 1.556 178.857 177.300 0.001 0.000 1.157 162 P CA 1.844 64.946 63.100 0.004 0.000 0.880 162 P CB -0.163 31.539 31.700 0.004 0.000 0.791 163 E N -0.259 119.942 120.200 0.001 0.000 2.204 163 E HA -0.153 4.197 4.350 0.000 0.000 0.195 163 E C 1.905 178.500 176.600 -0.008 0.000 0.990 163 E CA 1.590 57.988 56.400 -0.004 0.000 0.821 163 E CB -1.206 28.492 29.700 -0.004 0.000 0.750 163 E HN 0.218 nan 8.360 nan 0.000 0.477 164 A N 1.854 124.672 122.820 -0.003 0.000 1.897 164 A HA 0.009 4.329 4.320 0.000 0.000 0.215 164 A C 2.444 180.027 177.584 -0.002 0.000 1.181 164 A CA 0.781 52.815 52.037 -0.005 0.000 0.620 164 A CB -0.621 18.382 19.000 0.005 0.000 0.821 164 A HN 0.199 nan 8.150 nan 0.000 0.443 165 L N -0.589 120.634 121.223 0.001 0.000 2.141 165 L HA -0.136 4.204 4.340 0.000 0.000 0.209 165 L C 2.543 179.411 176.870 -0.004 0.000 1.094 165 L CA 1.006 55.846 54.840 -0.000 0.000 0.763 165 L CB -0.470 41.589 42.059 -0.001 0.000 0.908 165 L HN 0.338 nan 8.230 nan 0.000 0.437 166 E N 0.328 120.524 120.200 -0.006 0.000 2.106 166 E HA -0.149 4.202 4.350 0.000 0.000 0.192 166 E C 2.313 178.907 176.600 -0.011 0.000 0.984 166 E CA 1.255 57.651 56.400 -0.008 0.000 0.806 166 E CB -0.084 29.611 29.700 -0.009 0.000 0.750 166 E HN 0.436 nan 8.360 nan 0.000 0.458 167 A N 1.403 124.214 122.820 -0.015 0.000 1.933 167 A HA -0.135 4.185 4.320 0.000 0.000 0.218 167 A C 2.297 179.873 177.584 -0.014 0.000 1.175 167 A CA 0.944 52.968 52.037 -0.023 0.000 0.628 167 A CB -0.642 18.335 19.000 -0.038 0.000 0.814 167 A HN 0.229 nan 8.150 nan 0.000 0.444 168 L N -0.504 120.716 121.223 -0.004 0.000 2.027 168 L HA -0.173 4.168 4.340 0.000 0.000 0.206 168 L C 2.625 179.498 176.870 0.005 0.000 1.074 168 L CA 1.766 56.611 54.840 0.008 0.000 0.745 168 L CB -0.441 41.626 42.059 0.013 0.000 0.898 168 L HN 0.504 nan 8.230 nan 0.000 0.433 169 E N -0.269 119.931 120.200 -0.001 0.000 2.110 169 E HA -0.248 4.102 4.350 0.000 0.000 0.193 169 E C 2.083 178.683 176.600 -0.000 0.000 0.988 169 E CA 0.967 57.365 56.400 -0.002 0.000 0.804 169 E CB -0.079 29.618 29.700 -0.005 0.000 0.745 169 E HN 0.503 nan 8.360 nan 0.000 0.458 170 R N -0.411 120.088 120.500 -0.003 0.000 2.307 170 R HA -0.004 4.336 4.340 0.000 0.000 0.199 170 R C 1.252 177.552 176.300 -0.001 0.000 1.000 170 R CA 0.550 56.648 56.100 -0.003 0.000 1.023 170 R CB 0.179 30.474 30.300 -0.008 0.000 0.908 170 R HN 0.280 nan 8.270 nan 0.000 0.473 171 G N 1.084 109.885 108.800 0.002 0.000 2.143 171 G HA2 -0.302 3.659 3.960 0.000 0.000 0.249 171 G HA3 -0.302 3.659 3.960 0.000 0.000 0.249 171 G C 0.473 175.374 174.900 0.002 0.000 0.981 171 G CA 0.428 45.533 45.100 0.008 0.000 0.665 171 G HN 0.441 nan 8.290 nan 0.000 0.528 172 E N -0.495 119.697 120.200 -0.013 0.000 2.285 172 E HA 0.228 4.578 4.350 0.000 0.000 0.194 172 E C 1.496 178.059 176.600 -0.061 0.000 0.997 172 E CA 1.112 57.491 56.400 -0.036 0.000 0.845 172 E CB 0.128 29.799 29.700 -0.048 0.000 0.782 172 E HN 0.914 nan 8.360 nan 0.000 0.491 173 I N -3.236 117.318 120.570 -0.026 0.000 3.191 173 I HA 0.429 4.599 4.170 0.000 0.000 0.313 173 I C -0.127 176.087 176.117 0.162 0.000 1.193 173 I CA -1.179 60.124 61.300 0.004 0.000 0.968 173 I CB 2.228 40.172 38.000 -0.092 0.000 1.262 173 I HN -0.259 nan 8.210 nan 0.000 0.456 174 T N -0.362 114.428 114.554 0.393 0.000 2.923 174 T HA 0.661 5.011 4.350 0.000 0.000 0.281 174 T C 1.024 175.778 174.700 0.091 0.000 0.995 174 T CA -0.145 62.052 62.100 0.162 0.000 0.985 174 T CB 1.641 70.542 68.868 0.056 0.000 1.114 174 T HN 0.889 nan 8.240 nan 0.000 0.548 175 A N 0.309 123.146 122.820 0.029 0.000 1.972 175 A HA 0.185 4.505 4.320 0.000 0.000 0.219 175 A C 2.349 179.930 177.584 -0.005 0.000 1.169 175 A CA 1.786 53.833 52.037 0.016 0.000 0.635 175 A CB -1.662 17.342 19.000 0.007 0.000 0.810 175 A HN 1.089 nan 8.150 nan 0.000 0.446 176 G N -1.200 107.561 108.800 -0.065 0.000 2.421 176 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 176 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 176 G C 1.493 176.326 174.900 -0.110 0.000 1.171 176 G CA 1.036 46.063 45.100 -0.121 0.000 0.775 176 G HN 0.651 nan 8.290 nan 0.000 0.543 177 H N 0.970 120.036 119.070 -0.007 0.000 2.352 177 H HA -0.046 4.510 4.556 0.000 0.000 0.299 177 H C 2.981 178.304 175.328 -0.008 0.000 1.097 177 H CA 1.351 57.392 56.048 -0.013 0.000 1.311 177 H CB -0.605 29.145 29.762 -0.020 0.000 1.377 177 H HN 0.379 nan 8.280 nan 0.000 0.504 178 A N 1.617 124.508 122.820 0.119 0.000 1.883 178 A HA -0.213 4.107 4.320 0.000 0.000 0.217 178 A C 2.535 180.146 177.584 0.046 0.000 1.186 178 A CA 1.639 53.716 52.037 0.067 0.000 0.624 178 A CB -0.454 18.575 19.000 0.048 0.000 0.822 178 A HN 0.349 nan 8.150 nan 0.000 0.444 179 R N -0.608 119.911 120.500 0.031 0.000 2.096 179 R HA -0.060 4.280 4.340 0.000 0.000 0.235 179 R C 2.473 178.789 176.300 0.026 0.000 1.127 179 R CA 1.103 57.216 56.100 0.022 0.000 0.968 179 R CB -0.489 29.816 30.300 0.008 0.000 0.861 179 R HN 0.528 nan 8.270 nan 0.000 0.440 180 A N 1.546 124.384 122.820 0.030 0.000 1.877 180 A HA -0.124 4.196 4.320 0.000 0.000 0.216 180 A C 2.191 179.805 177.584 0.049 0.000 1.186 180 A CA 1.134 53.194 52.037 0.038 0.000 0.620 180 A CB -0.573 18.456 19.000 0.048 0.000 0.822 180 A HN 0.176 nan 8.150 nan 0.000 0.443 181 L N -0.594 120.662 121.223 0.054 0.000 2.191 181 L HA -0.159 4.181 4.340 0.000 0.000 0.212 181 L C 2.378 179.278 176.870 0.050 0.000 1.103 181 L CA 0.719 55.591 54.840 0.053 0.000 0.769 181 L CB -0.484 41.601 42.059 0.044 0.000 0.908 181 L HN 0.377 nan 8.230 nan 0.000 0.438 182 L N -0.922 120.326 121.223 0.042 0.000 2.275 182 L HA -0.174 4.166 4.340 0.000 0.000 0.215 182 L C 2.480 179.373 176.870 0.038 0.000 1.119 182 L CA 0.991 55.853 54.840 0.037 0.000 0.790 182 L CB -0.224 41.853 42.059 0.031 0.000 0.919 182 L HN 0.361 nan 8.230 nan 0.000 0.443 183 M N -0.803 118.821 119.600 0.040 0.000 2.419 183 M HA -0.017 4.463 4.480 0.000 0.000 0.264 183 M C 0.715 177.044 176.300 0.048 0.000 1.082 183 M CA 0.778 56.102 55.300 0.039 0.000 1.119 183 M CB 0.009 32.632 32.600 0.037 0.000 1.398 183 M HN 0.124 nan 8.290 nan 0.000 0.453 184 L N 0.696 121.956 121.223 0.061 0.000 2.439 184 L HA 0.140 4.480 4.340 0.000 0.000 0.261 184 L C 0.756 177.662 176.870 0.061 0.000 1.153 184 L CA -0.618 54.268 54.840 0.076 0.000 0.808 184 L CB 0.358 42.484 42.059 0.112 0.000 1.126 184 L HN 0.054 nan 8.230 nan 0.000 0.460 185 E N 1.682 121.916 120.200 0.056 0.000 2.373 185 E HA 0.061 4.411 4.350 0.000 0.000 0.267 185 E C -1.635 174.993 176.600 0.048 0.000 1.032 185 E CA -1.614 54.810 56.400 0.041 0.000 0.889 185 E CB 0.705 30.421 29.700 0.026 0.000 0.984 185 E HN 0.316 nan 8.360 nan 0.000 0.425 186 P HA -0.250 nan 4.420 nan 0.000 0.219 186 P C 0.989 178.316 177.300 0.045 0.000 1.158 186 P CA 1.695 64.818 63.100 0.039 0.000 0.895 186 P CB 0.197 31.914 31.700 0.028 0.000 0.792 187 E N -1.216 119.007 120.200 0.038 0.000 2.516 187 E HA -0.120 4.230 4.350 0.000 0.000 0.199 187 E C 0.314 176.950 176.600 0.060 0.000 1.069 187 E CA 0.978 57.401 56.400 0.038 0.000 0.876 187 E CB -0.691 29.020 29.700 0.018 0.000 0.843 187 E HN 0.302 nan 8.360 nan 0.000 0.530 188 D N 0.565 121.017 120.400 0.087 0.000 2.474 188 D HA 0.133 4.773 4.640 0.000 0.000 0.213 188 D C 1.585 178.022 176.300 0.228 0.000 1.120 188 D CA -0.131 53.964 54.000 0.158 0.000 0.836 188 D CB 0.156 41.034 40.800 0.130 0.000 1.019 188 D HN 0.120 nan 8.370 nan 0.000 0.507 189 R N 0.340 120.924 120.500 0.140 0.000 2.096 189 R HA 0.033 4.373 4.340 0.000 0.000 0.235 189 R C 2.168 178.524 176.300 0.092 0.000 1.127 189 R CA 0.750 56.914 56.100 0.108 0.000 0.968 189 R CB -0.101 30.240 30.300 0.068 0.000 0.861 189 R HN 0.164 nan 8.270 nan 0.000 0.440 190 L N -1.031 120.253 121.223 0.102 0.000 2.056 190 L HA -0.187 4.154 4.340 0.000 0.000 0.207 190 L C 2.338 179.260 176.870 0.087 0.000 1.078 190 L CA 1.168 56.053 54.840 0.075 0.000 0.749 190 L CB -0.471 41.634 42.059 0.076 0.000 0.901 190 L HN 0.357 nan 8.230 nan 0.000 0.433 191 W N 1.116 122.416 121.300 -0.001 0.000 2.335 191 W HA -0.152 4.509 4.660 0.000 0.000 0.311 191 W C 2.294 178.812 176.519 -0.002 0.000 1.213 191 W CA 1.751 59.095 57.345 -0.002 0.000 1.274 191 W CB -0.650 28.810 29.460 0.000 0.000 1.148 191 W HN 0.065 nan 8.180 nan 0.000 0.498 192 G N 1.089 109.846 108.800 -0.072 0.000 2.440 192 G HA2 -0.307 3.654 3.960 0.000 0.000 0.218 192 G HA3 -0.307 3.654 3.960 0.000 0.000 0.218 192 G C 1.621 176.352 174.900 -0.283 0.000 1.154 192 G CA 1.084 46.014 45.100 -0.283 0.000 0.767 192 G HN 0.383 nan 8.290 nan 0.000 0.552 193 L N -0.017 121.112 121.223 -0.156 0.000 2.017 193 L HA -0.073 4.267 4.340 0.000 0.000 0.208 193 L C 2.963 179.716 176.870 -0.195 0.000 1.073 193 L CA 1.726 56.482 54.840 -0.139 0.000 0.745 193 L CB -0.310 41.705 42.059 -0.073 0.000 0.894 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 K N -0.548 119.719 120.400 -0.220 0.000 2.063 194 K HA -0.193 4.127 4.320 0.000 0.000 0.208 194 K C 1.927 178.353 176.600 -0.290 0.000 1.048 194 K CA 1.298 57.453 56.287 -0.220 0.000 0.928 194 K CB -0.070 32.316 32.500 -0.189 0.000 0.713 194 K HN 0.337 nan 8.250 nan 0.000 0.442 195 E N 0.913 120.830 120.200 -0.472 0.000 2.051 195 E HA -0.170 4.180 4.350 0.000 0.000 0.192 195 E C 2.100 178.531 176.600 -0.282 0.000 0.991 195 E CA 1.100 57.230 56.400 -0.451 0.000 0.799 195 E CB -0.210 29.057 29.700 -0.722 0.000 0.748 195 E HN 0.363 nan 8.360 nan 0.000 0.449 196 I N 0.816 121.224 120.570 -0.269 0.000 2.226 196 I HA -0.270 3.901 4.170 0.000 0.000 0.245 196 I C 2.494 178.481 176.117 -0.218 0.000 1.100 196 I CA 0.891 62.052 61.300 -0.232 0.000 1.374 196 I CB -0.270 37.563 38.000 -0.279 0.000 1.057 196 I HN 0.042 nan 8.210 nan 0.000 0.413 197 L N 0.010 121.114 121.223 -0.198 0.000 2.007 197 L HA -0.137 4.203 4.340 0.000 0.000 0.205 197 L C 2.571 179.370 176.870 -0.118 0.000 1.073 197 L CA 1.129 55.878 54.840 -0.153 0.000 0.744 197 L CB -0.671 41.312 42.059 -0.127 0.000 0.898 197 L HN 0.167 nan 8.230 nan 0.000 0.435 198 E N 1.086 121.215 120.200 -0.118 0.000 2.333 198 E HA -0.173 4.177 4.350 0.000 0.000 0.198 198 E C 0.832 177.386 176.600 -0.077 0.000 1.007 198 E CA 0.968 57.315 56.400 -0.089 0.000 0.845 198 E CB -0.044 29.604 29.700 -0.087 0.000 0.766 198 E HN 0.574 nan 8.360 nan 0.000 0.507 199 K N -1.514 118.832 120.400 -0.091 0.000 3.278 199 K HA 0.318 4.638 4.320 0.000 0.000 0.200 199 K C 0.470 177.033 176.600 -0.062 0.000 1.107 199 K CA 0.111 56.358 56.287 -0.066 0.000 0.923 199 K CB 0.154 32.618 32.500 -0.060 0.000 0.787 199 K HN -0.056 nan 8.250 nan 0.000 0.481 200 G N 2.246 111.006 108.800 -0.067 0.000 2.410 200 G HA2 -0.252 3.708 3.960 0.000 0.000 0.286 200 G HA3 -0.252 3.708 3.960 0.000 0.000 0.286 200 G C 0.159 175.037 174.900 -0.038 0.000 0.884 200 G CA -0.059 45.008 45.100 -0.055 0.000 1.130 200 G HN 0.476 nan 8.290 nan 0.000 0.492 201 L N 0.349 121.536 121.223 -0.061 0.000 2.485 201 L HA 0.197 4.537 4.340 0.000 0.000 0.275 201 L C 1.085 177.999 176.870 0.074 0.000 1.207 201 L CA 0.578 55.407 54.840 -0.018 0.000 0.855 201 L CB 0.714 42.740 42.059 -0.054 0.000 1.114 201 L HN 0.316 nan 8.230 nan 0.000 0.485 202 S N 2.499 118.253 115.700 0.089 0.000 2.645 202 S HA 0.243 4.713 4.470 0.000 0.000 0.266 202 S C 1.482 176.171 174.600 0.148 0.000 1.258 202 S CA -0.908 57.366 58.200 0.122 0.000 0.990 202 S CB 1.775 65.005 63.200 0.049 0.000 0.967 202 S HN 0.460 nan 8.310 nan 0.000 0.556 203 V N 2.043 121.961 119.914 0.007 0.000 2.220 203 V HA -0.191 3.929 4.120 0.000 0.000 0.246 203 V C 2.492 178.542 176.094 -0.073 0.000 1.049 203 V CA 2.016 64.190 62.300 -0.209 0.000 1.003 203 V CB -0.754 30.902 31.823 -0.278 0.000 0.634 203 V HN 0.812 nan 8.190 nan 0.000 0.444 204 R N -0.345 120.128 120.500 -0.044 0.000 2.159 204 R HA -0.192 4.149 4.340 0.000 0.000 0.237 204 R C 2.339 178.643 176.300 0.005 0.000 1.131 204 R CA 1.506 57.595 56.100 -0.019 0.000 0.982 204 R CB -0.170 30.122 30.300 -0.014 0.000 0.868 204 R HN 0.652 nan 8.270 nan 0.000 0.453 205 Q N -0.939 118.872 119.800 0.018 0.000 2.230 205 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 205 Q C 1.899 177.922 176.000 0.038 0.000 0.963 205 Q CA 1.259 57.080 55.803 0.029 0.000 0.866 205 Q CB 0.147 28.904 28.738 0.031 0.000 0.931 205 Q HN 0.406 nan 8.270 nan 0.000 0.452 206 A N 0.994 123.846 122.820 0.053 0.000 1.975 206 A HA -0.120 4.200 4.320 0.000 0.000 0.215 206 A C 1.691 179.304 177.584 0.049 0.000 1.170 206 A CA 0.683 52.758 52.037 0.063 0.000 0.656 206 A CB -0.077 19.006 19.000 0.140 0.000 0.821 206 A HN 0.257 nan 8.150 nan 0.000 0.449 207 E N 0.277 120.496 120.200 0.031 0.000 2.153 207 E HA -0.038 4.313 4.350 0.000 0.000 0.194 207 E C 0.988 177.608 176.600 0.033 0.000 0.988 207 E CA 0.732 57.146 56.400 0.024 0.000 0.811 207 E CB -0.195 29.509 29.700 0.007 0.000 0.746 207 E HN 0.520 nan 8.360 nan 0.000 0.466 208 A N 1.315 124.156 122.820 0.035 0.000 3.004 208 A HA 0.299 4.619 4.320 0.000 0.000 0.286 208 A C -0.394 177.225 177.584 0.059 0.000 1.632 208 A CA -0.021 52.041 52.037 0.040 0.000 1.339 208 A CB -0.226 18.794 19.000 0.033 0.000 1.136 208 A HN 0.058 nan 8.150 nan 0.000 0.577 209 L N 1.511 122.777 121.223 0.072 0.000 2.574 209 L HA 0.613 4.953 4.340 0.000 0.000 0.258 209 L C 0.314 177.243 176.870 0.097 0.000 1.520 209 L CA 0.865 55.770 54.840 0.109 0.000 0.775 209 L CB 0.502 42.647 42.059 0.143 0.000 1.028 209 L HN 0.836 nan 8.230 nan 0.000 0.516 210 R N 0.000 120.542 120.500 0.070 0.000 2.786 210 R HA 0.000 4.340 4.340 0.000 0.000 0.208 210 R CA 0.000 nan 56.100 nan 0.000 0.921 210 R CB 0.000 nan 30.300 nan 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535