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 1fo9_1_A DATA FIRST_RESID 104 DATA SEQUENCE ELAVIPILVI AcDRSTVRRC LDKLLHYRPS AELFPIIVSQ DcGHEETAQV DATA SEQUENCE IASYGSAVTH IRQPDLSNIA VQPDHRKFQG YYKIARHYRW ALGQIFHNFN DATA SEQUENCE YPAAVVVEDD LEVAPDFFEY FQATYPLLKA DPSLWcVSAW NDNGKEQMVD DATA SEQUENCE SSKPELLYRT DFFPGLGWLL LAELWAELEP KWPKAFWDDW MRRPEQRKGR DATA SEQUENCE AcVRPEISRT MTFGXXXXXX XXXXXXXLKF IKLNQQFVPF TQLDLSYLQQ DATA SEQUENCE EAYDRDFLAR VYGAPQLQVE KVRTNDRKEL GEVRVQYTGR DSFKAFAKAL DATA SEQUENCE GVMDDLKSGV PRAGYRGIVT FLFRGRRVHL APPQTWDGYD PSWT 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.630 176.600 0.049 0.000 1.382 104 E CA 0.000 56.422 56.400 0.036 0.000 0.976 104 E CB 0.000 29.714 29.700 0.024 0.000 0.812 105 L N 1.222 122.475 121.223 0.050 0.000 2.350 105 L HA 0.725 5.503 4.340 0.730 0.000 0.275 105 L C 0.372 177.264 176.870 0.037 0.000 1.099 105 L CA -0.539 54.334 54.840 0.053 0.000 0.808 105 L CB 1.025 43.112 42.059 0.046 0.000 1.149 105 L HN 0.656 nan 8.230 nan 0.000 0.442 106 A N 2.825 125.668 122.820 0.039 0.000 2.380 106 A HA 0.691 5.449 4.320 0.730 0.000 0.315 106 A C -0.695 176.816 177.584 -0.121 0.000 1.101 106 A CA -0.553 51.511 52.037 0.046 0.000 0.771 106 A CB 1.627 20.783 19.000 0.260 0.000 1.287 106 A HN 0.369 nan 8.150 nan 0.000 0.436 107 V N 2.259 122.108 119.914 -0.108 0.000 2.508 107 V HA 0.277 4.835 4.120 0.730 0.000 0.281 107 V C -0.270 175.631 176.094 -0.321 0.000 1.041 107 V CA 0.531 62.693 62.300 -0.231 0.000 1.016 107 V CB 0.239 32.017 31.823 -0.076 0.000 0.984 107 V HN 0.584 nan 8.190 nan 0.000 0.478 108 I N 7.844 128.096 120.570 -0.530 0.000 2.497 108 I HA 0.363 4.970 4.170 0.730 0.000 0.284 108 I C -2.439 173.432 176.117 -0.411 0.000 1.060 108 I CA -1.822 59.179 61.300 -0.498 0.000 1.071 108 I CB 2.589 40.315 38.000 -0.456 0.000 1.216 108 I HN 0.438 nan 8.210 nan 0.000 0.442 109 P HA 0.254 nan 4.420 nan 0.000 0.274 109 P C -0.917 176.143 177.300 -0.401 0.000 1.231 109 P CA -0.214 62.507 63.100 -0.631 0.000 0.790 109 P CB 1.503 32.468 31.700 -1.226 0.000 0.951 110 I N 2.879 123.290 120.570 -0.265 0.000 2.339 110 I HA 0.251 4.858 4.170 0.730 0.000 0.290 110 I C 0.242 176.164 176.117 -0.325 0.000 0.994 110 I CA -0.899 60.273 61.300 -0.213 0.000 1.191 110 I CB 0.885 38.878 38.000 -0.013 0.000 1.343 110 I HN 0.254 nan 8.210 nan 0.000 0.458 111 L N 8.708 129.689 121.223 -0.403 0.000 2.277 111 L HA 0.469 5.247 4.340 0.730 0.000 0.284 111 L C -0.591 176.062 176.870 -0.360 0.000 1.028 111 L CA -0.262 54.314 54.840 -0.441 0.000 0.835 111 L CB 1.251 42.960 42.059 -0.585 0.000 1.215 111 L HN 0.279 nan 8.230 nan 0.000 0.425 112 V N 6.436 126.184 119.914 -0.276 0.000 2.432 112 V HA 0.369 4.927 4.120 0.730 0.000 0.275 112 V C 0.240 176.210 176.094 -0.207 0.000 1.043 112 V CA -0.516 61.657 62.300 -0.211 0.000 0.925 112 V CB 1.387 33.113 31.823 -0.161 0.000 0.985 112 V HN 0.488 nan 8.190 nan 0.000 0.466 113 I N 4.951 125.396 120.570 -0.208 0.000 2.297 113 I HA 0.623 5.230 4.170 0.730 0.000 0.291 113 I C 0.464 176.571 176.117 -0.017 0.000 1.033 113 I CA 0.088 61.269 61.300 -0.199 0.000 1.253 113 I CB 0.778 38.562 38.000 -0.361 0.000 1.396 113 I HN 0.709 nan 8.210 nan 0.000 0.476 114 A N 5.023 127.899 122.820 0.093 0.000 2.386 114 A HA 0.776 5.534 4.320 0.730 0.000 0.308 114 A C 0.028 177.663 177.584 0.085 0.000 1.128 114 A CA -0.312 51.765 52.037 0.066 0.000 0.789 114 A CB 2.085 21.099 19.000 0.023 0.000 1.325 114 A HN 0.838 nan 8.150 nan 0.000 0.437 115 c N -0.986 117.624 118.600 0.015 0.000 3.337 115 c HA 0.419 5.427 4.570 0.730 0.000 0.136 115 c C -0.679 173.375 174.090 -0.061 0.000 2.675 115 c CA 0.971 57.286 56.329 -0.023 0.000 0.861 115 c CB -0.333 42.165 42.510 -0.021 0.000 1.366 115 c HN 0.909 nan 8.230 nan 0.000 0.677 116 D N 0.988 121.295 120.400 -0.155 0.000 2.804 116 D HA 0.305 5.382 4.640 0.730 0.000 0.308 116 D C -0.228 175.743 176.300 -0.549 0.000 1.371 116 D CA -0.013 53.711 54.000 -0.460 0.000 0.823 116 D CB -0.576 40.007 40.800 -0.361 0.000 1.126 116 D HN 0.538 nan 8.370 nan 0.000 0.467 117 R N 0.239 120.581 120.500 -0.264 0.000 2.409 117 R HA 0.340 5.118 4.340 0.730 0.000 0.313 117 R C 1.034 177.300 176.300 -0.057 0.000 0.953 117 R CA -0.387 55.623 56.100 -0.149 0.000 0.849 117 R CB 1.667 31.924 30.300 -0.071 0.000 1.171 117 R HN 0.081 nan 8.270 nan 0.000 0.458 118 S N 0.481 116.173 115.700 -0.013 0.000 2.469 118 S HA -0.159 4.749 4.470 0.730 0.000 0.238 118 S C 1.607 176.254 174.600 0.077 0.000 0.998 118 S CA 1.438 59.673 58.200 0.059 0.000 0.957 118 S CB -0.329 62.922 63.200 0.086 0.000 0.764 118 S HN 0.724 nan 8.310 nan 0.000 0.514 119 T N -0.725 113.887 114.554 0.096 0.000 3.227 119 T HA 0.153 4.941 4.350 0.730 0.000 0.257 119 T C 1.371 176.201 174.700 0.217 0.000 1.162 119 T CA 0.507 62.707 62.100 0.167 0.000 1.051 119 T CB -0.376 68.659 68.868 0.279 0.000 0.953 119 T HN 0.269 nan 8.240 nan 0.000 0.535 120 V N 1.318 121.306 119.914 0.124 0.000 2.867 120 V HA -0.101 4.457 4.120 0.730 0.000 0.260 120 V C 2.689 178.830 176.094 0.078 0.000 1.099 120 V CA 1.726 64.077 62.300 0.086 0.000 1.122 120 V CB -0.780 31.048 31.823 0.008 0.000 0.708 120 V HN 0.604 nan 8.190 nan 0.000 0.490 121 R N 0.239 120.805 120.500 0.110 0.000 2.083 121 R HA -0.234 4.543 4.340 0.730 0.000 0.237 121 R C 2.540 178.896 176.300 0.094 0.000 1.137 121 R CA 2.268 58.460 56.100 0.153 0.000 0.951 121 R CB -0.461 29.923 30.300 0.140 0.000 0.851 121 R HN 0.572 nan 8.270 nan 0.000 0.434 122 R N -0.054 120.464 120.500 0.029 0.000 2.092 122 R HA -0.153 4.624 4.340 0.730 0.000 0.231 122 R C 2.501 178.783 176.300 -0.030 0.000 1.119 122 R CA 1.717 57.750 56.100 -0.112 0.000 0.970 122 R CB -0.662 29.358 30.300 -0.467 0.000 0.864 122 R HN 0.427 nan 8.270 nan 0.000 0.440 123 C N 0.440 119.824 119.300 0.140 0.000 2.436 123 C HA -0.016 4.882 4.460 0.730 0.000 0.277 123 C C 2.515 177.510 174.990 0.008 0.000 1.241 123 C CA 0.729 59.835 59.018 0.147 0.000 1.721 123 C CB -1.035 26.802 27.740 0.162 0.000 2.043 123 C HN 0.608 nan 8.230 nan 0.000 0.472 124 L N 0.646 121.835 121.223 -0.056 0.000 2.093 124 L HA -0.089 4.689 4.340 0.730 0.000 0.208 124 L C 2.423 179.265 176.870 -0.046 0.000 1.085 124 L CA 1.764 56.504 54.840 -0.166 0.000 0.755 124 L CB -0.830 40.914 42.059 -0.526 0.000 0.904 124 L HN 0.348 nan 8.230 nan 0.000 0.435 125 D N 0.081 120.506 120.400 0.043 0.000 2.117 125 D HA -0.155 4.923 4.640 0.730 0.000 0.197 125 D C 2.237 178.557 176.300 0.033 0.000 0.987 125 D CA 1.038 55.087 54.000 0.080 0.000 0.829 125 D CB -0.020 40.807 40.800 0.044 0.000 0.961 125 D HN 0.133 nan 8.370 nan 0.000 0.460 126 K N 0.366 120.775 120.400 0.015 0.000 2.062 126 K HA 0.002 4.760 4.320 0.730 0.000 0.205 126 K C 2.429 179.123 176.600 0.157 0.000 1.051 126 K CA 0.209 56.527 56.287 0.050 0.000 0.941 126 K CB -0.529 32.018 32.500 0.078 0.000 0.719 126 K HN 0.237 nan 8.250 nan 0.000 0.440 127 L N 0.757 122.049 121.223 0.115 0.000 2.017 127 L HA -0.175 4.603 4.340 0.730 0.000 0.208 127 L C 2.443 179.454 176.870 0.235 0.000 1.073 127 L CA 1.071 56.051 54.840 0.233 0.000 0.745 127 L CB -0.432 41.692 42.059 0.109 0.000 0.894 127 L HN 0.081 nan 8.230 nan 0.000 0.432 128 L N -1.353 119.929 121.223 0.099 0.000 2.141 128 L HA -0.228 4.550 4.340 0.730 0.000 0.209 128 L C 2.603 179.482 176.870 0.015 0.000 1.094 128 L CA 0.951 55.818 54.840 0.044 0.000 0.763 128 L CB -0.587 41.514 42.059 0.069 0.000 0.908 128 L HN 0.319 nan 8.230 nan 0.000 0.437 129 H N -0.723 118.298 119.070 -0.083 0.000 2.357 129 H HA -0.178 4.805 4.556 0.712 0.000 0.301 129 H C 1.805 177.021 175.328 -0.186 0.000 1.082 129 H CA 1.845 57.771 56.048 -0.203 0.000 1.342 129 H CB -0.048 29.481 29.762 -0.389 0.000 1.389 129 H HN 0.327 nan 8.280 nan 0.000 0.511 130 Y N -0.094 120.228 120.300 0.037 0.000 2.500 130 Y HA 0.105 5.102 4.550 0.746 0.000 0.270 130 Y C 1.134 176.917 175.900 -0.195 0.000 1.134 130 Y CA -0.251 57.872 58.100 0.038 0.000 1.293 130 Y CB 0.284 38.957 38.460 0.355 0.000 1.063 130 Y HN -0.000 nan 8.280 nan 0.000 0.534 131 R N 3.349 123.614 120.500 -0.391 0.000 2.502 131 R HA -0.038 4.740 4.340 0.730 0.000 0.292 131 R C -1.750 174.268 176.300 -0.470 0.000 0.998 131 R CA -0.632 54.835 56.100 -1.055 0.000 1.056 131 R CB 0.404 30.288 30.300 -0.693 0.000 0.939 131 R HN 0.064 nan 8.270 nan 0.000 0.411 132 P HA 0.015 nan 4.420 nan 0.000 0.230 132 P C -0.388 176.901 177.300 -0.018 0.000 1.168 132 P CA 0.465 63.516 63.100 -0.081 0.000 0.793 132 P CB 0.563 32.298 31.700 0.059 0.000 0.851 133 S N -1.643 114.066 115.700 0.014 0.000 2.562 133 S HA 0.574 5.482 4.470 0.730 0.000 0.274 133 S C 0.609 175.236 174.600 0.045 0.000 1.160 133 S CA -0.073 58.152 58.200 0.041 0.000 0.933 133 S CB 1.138 64.382 63.200 0.074 0.000 1.100 133 S HN 0.026 nan 8.310 nan 0.000 0.468 134 A N 3.618 126.446 122.820 0.013 0.000 1.968 134 A HA 0.063 4.821 4.320 0.730 0.000 0.217 134 A C 1.638 179.233 177.584 0.020 0.000 1.169 134 A CA 1.490 53.538 52.037 0.017 0.000 0.638 134 A CB -0.583 18.424 19.000 0.011 0.000 0.812 134 A HN 0.903 nan 8.150 nan 0.000 0.446 135 E N -0.119 120.087 120.200 0.010 0.000 2.072 135 E HA -0.081 4.707 4.350 0.730 0.000 0.191 135 E C 1.822 178.391 176.600 -0.051 0.000 0.985 135 E CA 0.994 57.392 56.400 -0.004 0.000 0.801 135 E CB -0.219 29.481 29.700 -0.000 0.000 0.750 135 E HN 0.576 nan 8.360 nan 0.000 0.452 136 L N -0.434 120.739 121.223 -0.085 0.000 2.240 136 L HA -0.001 4.776 4.340 0.730 0.000 0.211 136 L C 0.454 176.982 176.870 -0.569 0.000 1.106 136 L CA 0.609 55.270 54.840 -0.298 0.000 0.793 136 L CB 0.230 42.108 42.059 -0.303 0.000 0.927 136 L HN 0.062 nan 8.230 nan 0.000 0.446 137 F N 0.403 120.323 119.950 -0.049 0.000 2.523 137 F HA 0.315 5.279 4.527 0.729 0.000 0.322 137 F C -2.150 173.598 175.800 -0.087 0.000 1.361 137 F CA -2.205 55.767 58.000 -0.046 0.000 1.151 137 F CB 0.470 39.505 39.000 0.059 0.000 1.391 137 F HN -0.162 nan 8.300 nan 0.000 0.566 138 P HA 0.116 nan 4.420 nan 0.000 0.268 138 P C -0.200 177.027 177.300 -0.123 0.000 1.205 138 P CA 0.299 63.354 63.100 -0.076 0.000 0.771 138 P CB 1.621 33.257 31.700 -0.107 0.000 0.858 139 I N 3.682 124.198 120.570 -0.091 0.000 2.354 139 I HA 0.293 4.901 4.170 0.730 0.000 0.292 139 I C 0.102 176.113 176.117 -0.176 0.000 0.989 139 I CA -0.806 60.421 61.300 -0.122 0.000 1.188 139 I CB 1.097 39.055 38.000 -0.069 0.000 1.342 139 I HN 0.122 nan 8.210 nan 0.000 0.457 140 I N 7.396 127.809 120.570 -0.262 0.000 2.389 140 I HA 0.264 4.872 4.170 0.730 0.000 0.288 140 I C -0.277 175.716 176.117 -0.206 0.000 0.999 140 I CA -0.480 60.652 61.300 -0.280 0.000 1.129 140 I CB 1.741 39.429 38.000 -0.520 0.000 1.288 140 I HN 0.123 nan 8.210 nan 0.000 0.444 141 V N 5.000 124.855 119.914 -0.098 0.000 2.333 141 V HA 0.373 4.931 4.120 0.730 0.000 0.274 141 V C 0.313 176.456 176.094 0.080 0.000 1.028 141 V CA -0.498 61.767 62.300 -0.058 0.000 0.851 141 V CB 1.210 32.978 31.823 -0.092 0.000 1.000 141 V HN 0.754 nan 8.190 nan 0.000 0.456 142 S N 4.915 120.651 115.700 0.061 0.000 2.422 142 S HA 0.362 5.270 4.470 0.730 0.000 0.298 142 S C -0.403 174.388 174.600 0.319 0.000 1.118 142 S CA -0.445 57.904 58.200 0.249 0.000 1.083 142 S CB 0.668 63.988 63.200 0.200 0.000 0.971 142 S HN 0.806 nan 8.310 nan 0.000 0.478 143 Q N 3.699 123.665 119.800 0.277 0.000 2.322 143 Q HA 0.327 5.105 4.340 0.730 0.000 0.265 143 Q C -1.185 174.747 176.000 -0.114 0.000 0.985 143 Q CA -0.679 55.206 55.803 0.138 0.000 0.849 143 Q CB 1.196 30.077 28.738 0.238 0.000 1.274 143 Q HN 0.716 nan 8.270 nan 0.000 0.449 144 D N 1.062 121.251 120.400 -0.351 0.000 2.487 144 D HA 0.354 5.431 4.640 0.730 0.000 0.262 144 D C 0.279 176.450 176.300 -0.215 0.000 1.130 144 D CA -0.128 53.565 54.000 -0.511 0.000 1.038 144 D CB 1.112 41.371 40.800 -0.902 0.000 1.142 144 D HN 0.844 nan 8.370 nan 0.000 0.575 145 c N -0.495 117.999 118.600 -0.177 0.000 5.688 145 c HA -0.071 4.936 4.570 0.730 0.000 0.291 145 c C 1.540 175.615 174.090 -0.026 0.000 2.111 145 c CA 0.435 56.720 56.329 -0.074 0.000 1.870 145 c CB -2.145 40.343 42.510 -0.036 0.000 2.828 145 c HN 1.148 nan 8.230 nan 0.000 0.449 146 G N 0.436 109.219 108.800 -0.029 0.000 2.249 146 G HA2 -0.288 4.110 3.960 0.730 0.000 0.273 146 G HA3 -0.288 4.110 3.960 0.730 0.000 0.273 146 G C -0.100 174.824 174.900 0.041 0.000 1.036 146 G CA 0.842 45.938 45.100 -0.006 0.000 0.824 146 G HN 1.219 nan 8.290 nan 0.000 0.504 147 H N 0.427 119.488 119.070 -0.015 0.000 3.017 147 H HA 0.235 5.227 4.556 0.726 0.000 0.276 147 H C 1.447 176.784 175.328 0.014 0.000 1.062 147 H CA 0.463 56.511 56.048 -0.001 0.000 1.486 147 H CB 0.884 30.646 29.762 0.001 0.000 1.507 147 H HN 0.347 nan 8.280 nan 0.000 0.508 148 E N 4.130 124.212 120.200 -0.197 0.000 2.085 148 E HA -0.202 4.586 4.350 0.730 0.000 0.194 148 E C 1.343 177.905 176.600 -0.062 0.000 0.994 148 E CA 1.743 58.080 56.400 -0.104 0.000 0.801 148 E CB 0.306 29.937 29.700 -0.116 0.000 0.743 148 E HN 0.740 nan 8.360 nan 0.000 0.453 149 E N -0.651 119.454 120.200 -0.158 0.000 2.077 149 E HA -0.124 4.664 4.350 0.730 0.000 0.193 149 E C 2.166 178.852 176.600 0.142 0.000 0.989 149 E CA 1.799 58.202 56.400 0.005 0.000 0.800 149 E CB -0.736 28.980 29.700 0.028 0.000 0.746 149 E HN 0.227 nan 8.360 nan 0.000 0.452 150 T N 0.464 115.212 114.554 0.324 0.000 2.821 150 T HA -0.098 4.689 4.350 0.730 0.000 0.267 150 T C 1.914 176.690 174.700 0.126 0.000 1.046 150 T CA 1.261 63.496 62.100 0.225 0.000 1.139 150 T CB -0.349 68.655 68.868 0.226 0.000 0.871 150 T HN 0.300 nan 8.240 nan 0.000 0.454 151 A N 1.543 124.452 122.820 0.148 0.000 1.902 151 A HA -0.171 4.587 4.320 0.730 0.000 0.217 151 A C 2.290 179.952 177.584 0.129 0.000 1.181 151 A CA 1.421 53.569 52.037 0.185 0.000 0.623 151 A CB -0.579 18.543 19.000 0.204 0.000 0.818 151 A HN 0.546 nan 8.150 nan 0.000 0.443 152 Q N -0.500 119.354 119.800 0.090 0.000 2.079 152 Q HA -0.105 4.673 4.340 0.730 0.000 0.200 152 Q C 2.177 178.212 176.000 0.058 0.000 0.974 152 Q CA 1.543 57.386 55.803 0.066 0.000 0.840 152 Q CB -0.394 28.368 28.738 0.040 0.000 0.898 152 Q HN 0.506 nan 8.270 nan 0.000 0.430 153 V N 1.324 121.278 119.914 0.068 0.000 2.261 153 V HA -0.273 4.285 4.120 0.730 0.000 0.246 153 V C 2.195 178.385 176.094 0.161 0.000 1.047 153 V CA 1.703 64.059 62.300 0.094 0.000 1.015 153 V CB -0.478 31.412 31.823 0.112 0.000 0.642 153 V HN 0.323 nan 8.190 nan 0.000 0.446 154 I N 0.519 121.116 120.570 0.045 0.000 2.226 154 I HA -0.238 4.370 4.170 0.730 0.000 0.245 154 I C 2.634 178.769 176.117 0.030 0.000 1.100 154 I CA 1.530 62.791 61.300 -0.066 0.000 1.374 154 I CB -0.616 37.047 38.000 -0.560 0.000 1.057 154 I HN 0.283 nan 8.210 nan 0.000 0.413 155 A N 0.677 123.513 122.820 0.027 0.000 2.019 155 A HA -0.214 4.544 4.320 0.730 0.000 0.219 155 A C 2.443 180.090 177.584 0.105 0.000 1.164 155 A CA 1.958 54.069 52.037 0.123 0.000 0.644 155 A CB -0.792 18.299 19.000 0.152 0.000 0.805 155 A HN 0.543 nan 8.150 nan 0.000 0.449 156 S N -1.645 114.097 115.700 0.070 0.000 2.474 156 S HA -0.138 4.770 4.470 0.730 0.000 0.235 156 S C 1.518 176.067 174.600 -0.086 0.000 0.997 156 S CA 1.057 59.240 58.200 -0.029 0.000 0.949 156 S CB -0.770 62.368 63.200 -0.102 0.000 0.766 156 S HN 0.576 nan 8.310 nan 0.000 0.517 157 Y N 2.605 122.895 120.300 -0.015 0.000 2.583 157 Y HA 0.299 4.838 4.550 -0.018 0.000 0.293 157 Y C 2.118 178.018 175.900 0.001 0.000 1.157 157 Y CA -0.016 58.077 58.100 -0.012 0.000 1.315 157 Y CB -0.745 37.701 38.460 -0.023 0.000 1.021 157 Y HN 0.509 nan 8.280 nan 0.000 0.536 158 G N 0.519 109.402 108.800 0.139 0.000 2.596 158 G HA2 -0.424 3.974 3.960 0.730 0.000 0.295 158 G HA3 -0.424 3.974 3.960 0.730 0.000 0.295 158 G C 1.306 176.270 174.900 0.106 0.000 1.240 158 G CA 0.860 46.019 45.100 0.099 0.000 0.985 158 G HN 0.589 nan 8.290 nan 0.000 0.555 159 S N 0.459 116.207 115.700 0.080 0.000 2.603 159 S HA 0.362 5.270 4.470 0.730 0.000 0.229 159 S C 2.364 177.006 174.600 0.070 0.000 0.972 159 S CA 1.280 59.523 58.200 0.072 0.000 0.935 159 S CB -0.104 63.129 63.200 0.055 0.000 0.769 159 S HN 1.993 nan 8.310 nan 0.000 0.536 160 A N 1.173 124.045 122.820 0.087 0.000 2.067 160 A HA 0.375 5.133 4.320 0.730 0.000 0.219 160 A C 1.135 178.746 177.584 0.045 0.000 1.158 160 A CA 1.004 53.088 52.037 0.078 0.000 0.661 160 A CB -0.594 18.485 19.000 0.131 0.000 0.801 160 A HN 1.184 nan 8.150 nan 0.000 0.452 161 V N -5.378 114.563 119.914 0.045 0.000 3.181 161 V HA 0.728 5.286 4.120 0.730 0.000 0.308 161 V C -0.692 175.426 176.094 0.041 0.000 1.214 161 V CA -0.638 61.661 62.300 -0.003 0.000 1.053 161 V CB 1.573 33.347 31.823 -0.083 0.000 1.069 161 V HN -0.054 nan 8.190 nan 0.000 0.441 162 T N 1.663 116.235 114.554 0.030 0.000 2.770 162 T HA 0.444 5.232 4.350 0.730 0.000 0.283 162 T C -0.707 174.079 174.700 0.143 0.000 0.988 162 T CA -0.023 62.139 62.100 0.102 0.000 0.957 162 T CB 0.027 68.966 68.868 0.118 0.000 0.930 162 T HN 0.952 nan 8.240 nan 0.000 0.443 163 H N 4.762 123.872 119.070 0.066 0.000 2.594 163 H HA 0.595 5.599 4.556 0.746 0.000 0.304 163 H C -0.273 175.125 175.328 0.118 0.000 1.068 163 H CA -0.954 55.135 56.048 0.069 0.000 1.308 163 H CB 0.422 30.223 29.762 0.065 0.000 1.409 163 H HN 0.619 nan 8.280 nan 0.000 0.460 164 I N 2.091 122.807 120.570 0.244 0.000 2.846 164 I HA 0.583 5.190 4.170 0.730 0.000 0.307 164 I C -1.064 175.159 176.117 0.177 0.000 1.053 164 I CA -1.344 60.083 61.300 0.211 0.000 1.050 164 I CB 2.464 40.684 38.000 0.368 0.000 1.239 164 I HN 0.500 nan 8.210 nan 0.000 0.439 165 R N 2.920 123.479 120.500 0.099 0.000 2.476 165 R HA 0.303 5.081 4.340 0.730 0.000 0.305 165 R C -0.742 175.260 176.300 -0.496 0.000 0.965 165 R CA -0.795 55.231 56.100 -0.122 0.000 0.867 165 R CB 1.668 31.851 30.300 -0.195 0.000 1.176 165 R HN 0.577 nan 8.270 nan 0.000 0.447 166 Q N 5.381 124.745 119.800 -0.727 0.000 2.247 166 Q HA 0.014 4.792 4.340 0.730 0.000 0.288 166 Q C -1.420 174.081 176.000 -0.832 0.000 1.079 166 Q CA -0.867 54.153 55.803 -1.306 0.000 0.932 166 Q CB 1.071 29.354 28.738 -0.758 0.000 1.133 166 Q HN 0.443 nan 8.270 nan 0.000 0.377 167 P HA -0.058 nan 4.420 nan 0.000 0.222 167 P C -0.023 177.108 177.300 -0.281 0.000 1.153 167 P CA 0.609 63.452 63.100 -0.428 0.000 0.798 167 P CB 0.435 31.947 31.700 -0.314 0.000 0.796 168 D N 0.451 120.679 120.400 -0.287 0.000 2.467 168 D HA 0.178 5.255 4.640 0.730 0.000 0.220 168 D C 0.833 177.052 176.300 -0.136 0.000 1.103 168 D CA -0.364 53.541 54.000 -0.158 0.000 0.886 168 D CB 0.250 40.987 40.800 -0.104 0.000 1.025 168 D HN 0.008 nan 8.370 nan 0.000 0.514 169 L N 2.269 123.424 121.223 -0.113 0.000 2.629 169 L HA 0.082 4.860 4.340 0.730 0.000 0.230 169 L C 1.212 178.050 176.870 -0.053 0.000 1.151 169 L CA -0.220 54.566 54.840 -0.090 0.000 0.924 169 L CB -0.294 41.711 42.059 -0.089 0.000 1.137 169 L HN 0.241 nan 8.230 nan 0.000 0.457 170 S N -0.758 114.918 115.700 -0.041 0.000 2.600 170 S HA 0.180 5.087 4.470 0.730 0.000 0.265 170 S C 0.370 174.963 174.600 -0.012 0.000 1.325 170 S CA -0.736 57.450 58.200 -0.023 0.000 1.002 170 S CB 0.821 64.012 63.200 -0.015 0.000 0.921 170 S HN 0.169 nan 8.310 nan 0.000 0.554 171 N N 0.580 119.273 118.700 -0.011 0.000 2.525 171 N HA 0.348 5.526 4.740 0.730 0.000 0.271 171 N C -0.476 175.031 175.510 -0.005 0.000 1.194 171 N CA -0.100 52.944 53.050 -0.010 0.000 0.964 171 N CB 0.366 38.841 38.487 -0.019 0.000 1.126 171 N HN 0.607 nan 8.380 nan 0.000 0.452 172 I N 0.912 121.476 120.570 -0.010 0.000 2.392 172 I HA 0.289 4.897 4.170 0.730 0.000 0.295 172 I C 0.470 176.539 176.117 -0.079 0.000 0.985 172 I CA -1.002 60.297 61.300 -0.003 0.000 1.221 172 I CB 1.488 39.529 38.000 0.070 0.000 1.366 172 I HN 0.395 nan 8.210 nan 0.000 0.467 173 A N 6.567 129.361 122.820 -0.042 0.000 2.451 173 A HA 0.483 5.241 4.320 0.730 0.000 0.266 173 A C -0.004 177.495 177.584 -0.141 0.000 1.119 173 A CA -0.360 51.640 52.037 -0.062 0.000 0.786 173 A CB 0.016 19.015 19.000 -0.001 0.000 1.061 173 A HN 0.604 nan 8.150 nan 0.000 0.503 174 V N 1.070 120.834 119.914 -0.251 0.000 2.966 174 V HA 0.523 5.081 4.120 0.730 0.000 0.317 174 V C 0.078 176.163 176.094 -0.015 0.000 1.070 174 V CA -1.098 60.965 62.300 -0.395 0.000 1.008 174 V CB 1.146 32.624 31.823 -0.574 0.000 1.070 174 V HN 0.826 nan 8.190 nan 0.000 0.457 175 Q N 1.552 121.464 119.800 0.186 0.000 2.382 175 Q HA 0.328 5.106 4.340 0.730 0.000 0.229 175 Q C -1.732 174.303 176.000 0.058 0.000 1.006 175 Q CA -1.794 54.084 55.803 0.124 0.000 0.916 175 Q CB 0.824 29.638 28.738 0.126 0.000 1.235 175 Q HN 0.600 nan 8.270 nan 0.000 0.512 176 P HA -0.158 nan 4.420 nan 0.000 0.220 176 P C 0.303 177.613 177.300 0.017 0.000 1.144 176 P CA 1.337 64.446 63.100 0.014 0.000 0.800 176 P CB 0.186 31.889 31.700 0.006 0.000 0.772 177 D N -2.745 117.628 120.400 -0.046 0.000 2.339 177 D HA -0.083 4.995 4.640 0.730 0.000 0.217 177 D C 0.642 177.079 176.300 0.228 0.000 1.050 177 D CA 0.496 54.490 54.000 -0.009 0.000 0.856 177 D CB -1.113 39.606 40.800 -0.134 0.000 0.922 177 D HN 0.350 nan 8.370 nan 0.000 0.518 178 H N -0.633 118.612 119.070 0.291 0.000 2.510 178 H HA 0.362 5.356 4.556 0.730 0.000 0.266 178 H C 1.013 176.453 175.328 0.187 0.000 1.146 178 H CA -0.578 55.746 56.048 0.460 0.000 0.993 178 H CB 0.667 30.801 29.762 0.620 0.000 1.727 178 H HN -0.165 nan 8.280 nan 0.000 0.590 179 R N 1.000 121.585 120.500 0.142 0.000 2.117 179 R HA -0.101 4.676 4.340 0.730 0.000 0.243 179 R C 1.531 177.770 176.300 -0.102 0.000 1.143 179 R CA 1.254 57.356 56.100 0.004 0.000 0.968 179 R CB 0.028 30.319 30.300 -0.015 0.000 0.863 179 R HN 0.268 nan 8.270 nan 0.000 0.444 180 K N -0.853 119.357 120.400 -0.315 0.000 2.525 180 K HA 0.019 4.776 4.320 0.730 0.000 0.192 180 K C 0.064 176.319 176.600 -0.576 0.000 1.029 180 K CA 0.536 56.489 56.287 -0.555 0.000 1.029 180 K CB 0.312 32.261 32.500 -0.918 0.000 0.814 180 K HN 0.190 nan 8.250 nan 0.000 0.503 181 F N 0.194 120.277 119.950 0.223 0.000 2.791 181 F HA 0.138 5.102 4.527 0.729 0.000 0.308 181 F C 1.782 177.736 175.800 0.256 0.000 1.138 181 F CA -0.720 57.467 58.000 0.311 0.000 1.294 181 F CB 0.436 39.635 39.000 0.331 0.000 0.975 181 F HN -0.092 nan 8.300 nan 0.000 0.512 182 Q N 1.582 121.497 119.800 0.191 0.000 2.112 182 Q HA -0.155 4.623 4.340 0.730 0.000 0.206 182 Q C 2.379 178.473 176.000 0.157 0.000 0.987 182 Q CA 2.375 58.232 55.803 0.090 0.000 0.858 182 Q CB -0.677 28.064 28.738 0.006 0.000 0.905 182 Q HN 0.476 nan 8.270 nan 0.000 0.420 183 G N -1.231 107.638 108.800 0.115 0.000 2.442 183 G HA2 -0.273 4.124 3.960 0.730 0.000 0.219 183 G HA3 -0.273 4.124 3.960 0.730 0.000 0.219 183 G C 0.926 175.799 174.900 -0.045 0.000 1.141 183 G CA 1.022 46.121 45.100 -0.002 0.000 0.763 183 G HN 0.499 nan 8.290 nan 0.000 0.554 184 Y N -1.036 119.307 120.300 0.071 0.000 2.314 184 Y HA 0.036 5.024 4.550 0.731 0.000 0.293 184 Y C 2.539 178.370 175.900 -0.116 0.000 1.129 184 Y CA 0.781 58.800 58.100 -0.136 0.000 1.201 184 Y CB -0.172 37.912 38.460 -0.627 0.000 0.999 184 Y HN 0.184 nan 8.280 nan 0.000 0.541 185 Y N 0.288 120.580 120.300 -0.012 0.000 2.242 185 Y HA -0.184 4.803 4.550 0.729 0.000 0.291 185 Y C 2.186 178.131 175.900 0.075 0.000 1.137 185 Y CA 1.158 59.264 58.100 0.011 0.000 1.181 185 Y CB -0.344 38.138 38.460 0.037 0.000 0.989 185 Y HN -0.021 nan 8.280 nan 0.000 0.527 186 K N -0.056 120.481 120.400 0.228 0.000 2.057 186 K HA -0.144 4.614 4.320 0.730 0.000 0.206 186 K C 1.978 178.705 176.600 0.212 0.000 1.050 186 K CA 1.600 57.988 56.287 0.169 0.000 0.935 186 K CB -0.355 32.201 32.500 0.094 0.000 0.715 186 K HN 0.296 nan 8.250 nan 0.000 0.439 187 I N 1.081 121.777 120.570 0.211 0.000 2.226 187 I HA -0.292 4.316 4.170 0.730 0.000 0.245 187 I C 2.519 178.886 176.117 0.416 0.000 1.100 187 I CA 1.163 62.658 61.300 0.326 0.000 1.374 187 I CB -0.390 37.780 38.000 0.284 0.000 1.057 187 I HN 0.152 nan 8.210 nan 0.000 0.413 188 A N 0.733 123.755 122.820 0.338 0.000 1.902 188 A HA -0.250 4.507 4.320 0.730 0.000 0.217 188 A C 2.435 180.329 177.584 0.517 0.000 1.181 188 A CA 1.813 54.102 52.037 0.421 0.000 0.623 188 A CB -0.656 18.448 19.000 0.173 0.000 0.818 188 A HN 0.387 nan 8.150 nan 0.000 0.443 189 R N -1.229 119.490 120.500 0.364 0.000 2.081 189 R HA -0.199 4.579 4.340 0.730 0.000 0.235 189 R C 2.169 178.681 176.300 0.354 0.000 1.131 189 R CA 1.819 58.115 56.100 0.326 0.000 0.960 189 R CB -0.579 29.860 30.300 0.232 0.000 0.856 189 R HN 0.829 nan 8.270 nan 0.000 0.436 190 H N -1.163 118.040 119.070 0.222 0.000 2.321 190 H HA -0.178 4.814 4.556 0.726 0.000 0.300 190 H C 1.583 176.986 175.328 0.126 0.000 1.087 190 H CA 1.794 57.944 56.048 0.170 0.000 1.319 190 H CB -0.012 29.820 29.762 0.117 0.000 1.379 190 H HN 0.260 nan 8.280 nan 0.000 0.501 191 Y N 0.897 121.165 120.300 -0.054 0.000 2.165 191 Y HA -0.231 4.759 4.550 0.733 0.000 0.286 191 Y C 3.036 178.672 175.900 -0.440 0.000 1.155 191 Y CA 1.764 59.661 58.100 -0.338 0.000 1.164 191 Y CB -0.352 37.900 38.460 -0.348 0.000 0.978 191 Y HN 0.166 nan 8.280 nan 0.000 0.513 192 R N -0.946 119.476 120.500 -0.131 0.000 2.083 192 R HA -0.255 4.523 4.340 0.730 0.000 0.237 192 R C 2.187 178.480 176.300 -0.011 0.000 1.137 192 R CA 2.035 57.996 56.100 -0.231 0.000 0.951 192 R CB -0.814 29.455 30.300 -0.053 0.000 0.851 192 R HN 0.511 nan 8.270 nan 0.000 0.434 193 W N 0.651 121.917 121.300 -0.056 0.000 2.379 193 W HA -0.076 5.018 4.660 0.724 0.000 0.307 193 W C 2.086 178.530 176.519 -0.125 0.000 1.200 193 W CA 1.965 59.299 57.345 -0.019 0.000 1.297 193 W CB -0.380 29.114 29.460 0.058 0.000 1.140 193 W HN 0.206 nan 8.180 nan 0.000 0.507 194 A N 0.243 122.989 122.820 -0.124 0.000 1.902 194 A HA -0.173 4.585 4.320 0.730 0.000 0.217 194 A C 2.061 179.216 177.584 -0.714 0.000 1.181 194 A CA 1.822 53.581 52.037 -0.464 0.000 0.623 194 A CB -1.085 17.627 19.000 -0.481 0.000 0.818 194 A HN 0.387 nan 8.150 nan 0.000 0.443 195 L N -0.756 119.957 121.223 -0.850 0.000 2.141 195 L HA -0.088 4.690 4.340 0.730 0.000 0.209 195 L C 2.790 179.047 176.870 -1.022 0.000 1.094 195 L CA 0.895 55.024 54.840 -1.185 0.000 0.763 195 L CB -0.669 40.265 42.059 -1.876 0.000 0.908 195 L HN 0.496 nan 8.230 nan 0.000 0.437 196 G N -1.044 107.382 108.800 -0.623 0.000 2.422 196 G HA2 -0.230 4.168 3.960 0.730 0.000 0.218 196 G HA3 -0.230 4.168 3.960 0.730 0.000 0.218 196 G C 1.527 176.245 174.900 -0.303 0.000 1.146 196 G CA 0.216 45.211 45.100 -0.174 0.000 0.769 196 G HN 0.254 nan 8.290 nan 0.000 0.547 197 Q N 0.082 119.555 119.800 -0.545 0.000 2.046 197 Q HA -0.023 4.755 4.340 0.730 0.000 0.200 197 Q C 2.762 178.674 176.000 -0.145 0.000 0.975 197 Q CA 0.628 56.183 55.803 -0.414 0.000 0.836 197 Q CB -0.341 28.013 28.738 -0.639 0.000 0.896 197 Q HN 0.398 nan 8.270 nan 0.000 0.428 198 I N -0.141 120.177 120.570 -0.420 0.000 2.226 198 I HA -0.230 4.378 4.170 0.730 0.000 0.245 198 I C 2.087 177.948 176.117 -0.426 0.000 1.100 198 I CA 1.472 62.469 61.300 -0.505 0.000 1.374 198 I CB -0.970 36.408 38.000 -1.036 0.000 1.057 198 I HN 0.112 nan 8.210 nan 0.000 0.413 199 F N -0.808 118.963 119.950 -0.297 0.000 2.530 199 F HA -0.031 4.936 4.527 0.734 0.000 0.292 199 F C 2.556 178.228 175.800 -0.215 0.000 1.109 199 F CA 0.411 58.247 58.000 -0.273 0.000 1.450 199 F CB -0.111 38.660 39.000 -0.381 0.000 1.114 199 F HN 0.116 nan 8.300 nan 0.000 0.560 200 H N -1.121 118.021 119.070 0.120 0.000 2.368 200 H HA 0.037 5.031 4.556 0.730 0.000 0.311 200 H C 1.700 177.004 175.328 -0.040 0.000 1.042 200 H CA 0.988 57.069 56.048 0.055 0.000 1.377 200 H CB -0.898 28.892 29.762 0.047 0.000 1.473 200 H HN 0.198 nan 8.280 nan 0.000 0.593 201 N N 0.199 118.913 118.700 0.024 0.000 2.039 201 N HA -0.135 5.043 4.740 0.730 0.000 0.193 201 N C 1.274 176.623 175.510 -0.268 0.000 1.044 201 N CA 0.950 53.901 53.050 -0.164 0.000 0.847 201 N CB -0.008 38.308 38.487 -0.285 0.000 1.030 201 N HN 0.002 nan 8.380 nan 0.000 0.422 202 F N 0.456 120.276 119.950 -0.216 0.000 2.615 202 F HA 0.128 5.095 4.527 0.732 0.000 0.297 202 F C 0.986 176.494 175.800 -0.485 0.000 1.124 202 F CA 0.213 57.995 58.000 -0.363 0.000 1.451 202 F CB -0.323 38.462 39.000 -0.359 0.000 1.103 202 F HN 0.120 nan 8.300 nan 0.000 0.569 203 N N -0.296 118.345 118.700 -0.100 0.000 2.740 203 N HA -0.285 4.893 4.740 0.730 0.000 0.248 203 N C -0.769 174.697 175.510 -0.074 0.000 1.062 203 N CA 0.270 53.287 53.050 -0.055 0.000 0.704 203 N CB -1.805 36.643 38.487 -0.065 0.000 0.968 203 N HN 0.344 nan 8.380 nan 0.000 0.547 204 Y N -0.445 119.880 120.300 0.041 0.000 2.301 204 Y HA 0.273 5.262 4.550 0.731 0.000 0.328 204 Y C -0.817 175.179 175.900 0.160 0.000 1.242 204 Y CA -1.308 56.797 58.100 0.009 0.000 1.323 204 Y CB 0.642 39.001 38.460 -0.169 0.000 1.266 204 Y HN 0.087 nan 8.280 nan 0.000 0.527 205 P HA 0.179 nan 4.420 nan 0.000 0.245 205 P C -0.551 176.936 177.300 0.310 0.000 1.203 205 P CA 0.841 64.109 63.100 0.279 0.000 0.792 205 P CB 0.745 32.586 31.700 0.235 0.000 0.997 206 A N -0.979 122.020 122.820 0.297 0.000 2.540 206 A HA 0.737 5.495 4.320 0.730 0.000 0.291 206 A C -1.884 175.662 177.584 -0.064 0.000 1.083 206 A CA -0.104 52.053 52.037 0.199 0.000 0.650 206 A CB 0.971 19.920 19.000 -0.086 0.000 1.292 206 A HN 0.149 nan 8.150 nan 0.000 0.435 207 A N -0.596 122.111 122.820 -0.188 0.000 2.594 207 A HA 0.658 5.416 4.320 0.730 0.000 0.296 207 A C -1.556 175.721 177.584 -0.512 0.000 1.061 207 A CA -0.299 51.462 52.037 -0.460 0.000 0.689 207 A CB 1.074 19.665 19.000 -0.683 0.000 1.280 207 A HN 1.743 nan 8.150 nan 0.000 0.406 208 V N 1.936 121.506 119.914 -0.573 0.000 2.350 208 V HA 0.402 4.960 4.120 0.730 0.000 0.276 208 V C -0.077 175.660 176.094 -0.594 0.000 1.028 208 V CA -0.511 61.381 62.300 -0.681 0.000 0.860 208 V CB 1.286 32.613 31.823 -0.825 0.000 0.990 208 V HN 0.654 nan 8.190 nan 0.000 0.453 209 V N 6.252 125.720 119.914 -0.743 0.000 2.406 209 V HA 0.382 4.939 4.120 0.730 0.000 0.272 209 V C -0.019 175.886 176.094 -0.316 0.000 1.043 209 V CA -0.301 61.600 62.300 -0.666 0.000 0.915 209 V CB 1.516 32.711 31.823 -1.046 0.000 0.988 209 V HN 0.605 nan 8.190 nan 0.000 0.466 210 V N 4.633 124.425 119.914 -0.203 0.000 2.409 210 V HA 0.365 4.923 4.120 0.730 0.000 0.290 210 V C 0.097 176.156 176.094 -0.058 0.000 1.017 210 V CA -0.806 61.456 62.300 -0.062 0.000 0.841 210 V CB 1.642 33.414 31.823 -0.085 0.000 1.003 210 V HN 0.800 nan 8.190 nan 0.000 0.426 211 E N 3.075 123.291 120.200 0.026 0.000 2.398 211 E HA 0.020 4.807 4.350 0.730 0.000 0.263 211 E C 0.637 177.206 176.600 -0.051 0.000 1.046 211 E CA -0.028 56.381 56.400 0.015 0.000 0.908 211 E CB 1.062 30.804 29.700 0.070 0.000 0.963 211 E HN 0.863 nan 8.360 nan 0.000 0.431 212 D N 1.161 121.525 120.400 -0.060 0.000 2.384 212 D HA -0.180 4.897 4.640 0.730 0.000 0.222 212 D C 0.479 176.685 176.300 -0.156 0.000 0.976 212 D CA 0.620 54.580 54.000 -0.067 0.000 0.915 212 D CB -0.037 40.739 40.800 -0.039 0.000 0.896 212 D HN 0.338 nan 8.370 nan 0.000 0.523 213 D N 0.139 120.341 120.400 -0.330 0.000 2.463 213 D HA 0.077 5.154 4.640 0.730 0.000 0.224 213 D C 0.122 175.904 176.300 -0.864 0.000 1.174 213 D CA -0.461 53.002 54.000 -0.895 0.000 0.829 213 D CB -0.386 40.016 40.800 -0.663 0.000 0.993 213 D HN 0.216 nan 8.370 nan 0.000 0.497 214 L N 0.670 121.729 121.223 -0.274 0.000 2.307 214 L HA 0.421 5.198 4.340 0.730 0.000 0.284 214 L C 0.127 177.150 176.870 0.254 0.000 1.023 214 L CA -0.878 53.970 54.840 0.013 0.000 0.810 214 L CB 2.227 44.307 42.059 0.035 0.000 1.231 214 L HN -0.021 nan 8.230 nan 0.000 0.423 215 E N 2.970 123.381 120.200 0.352 0.000 2.156 215 E HA 0.457 5.244 4.350 0.730 0.000 0.279 215 E C -0.813 175.851 176.600 0.105 0.000 0.965 215 E CA -0.799 55.751 56.400 0.249 0.000 0.789 215 E CB 1.903 31.744 29.700 0.234 0.000 1.098 215 E HN 0.425 nan 8.360 nan 0.000 0.397 216 V N 1.704 121.604 119.914 -0.022 0.000 2.743 216 V HA 0.781 5.339 4.120 0.730 0.000 0.301 216 V C 0.328 176.450 176.094 0.047 0.000 1.057 216 V CA -0.464 61.753 62.300 -0.137 0.000 1.006 216 V CB 1.108 32.482 31.823 -0.748 0.000 1.024 216 V HN 0.799 nan 8.190 nan 0.000 0.473 217 A N 3.712 126.561 122.820 0.049 0.000 2.313 217 A HA 0.645 5.403 4.320 0.730 0.000 0.261 217 A C -1.292 176.155 177.584 -0.227 0.000 1.090 217 A CA -1.292 50.738 52.037 -0.013 0.000 0.807 217 A CB -0.023 18.982 19.000 0.008 0.000 1.055 217 A HN 0.795 nan 8.150 nan 0.000 0.492 218 P HA -0.115 nan 4.420 nan 0.000 0.219 218 P C 0.089 177.339 177.300 -0.083 0.000 1.146 218 P CA 1.656 64.236 63.100 -0.868 0.000 0.808 218 P CB 0.037 31.509 31.700 -0.382 0.000 0.779 219 D N -2.252 118.149 120.400 0.001 0.000 2.427 219 D HA -0.005 5.073 4.640 0.730 0.000 0.224 219 D C 1.265 177.632 176.300 0.113 0.000 1.157 219 D CA -0.683 53.308 54.000 -0.015 0.000 0.828 219 D CB -1.349 39.130 40.800 -0.535 0.000 0.974 219 D HN 0.103 nan 8.370 nan 0.000 0.498 220 F N 0.840 120.764 119.950 -0.044 0.000 2.095 220 F HA -0.144 4.827 4.527 0.740 0.000 0.298 220 F C 1.372 177.130 175.800 -0.069 0.000 1.104 220 F CA 1.560 59.498 58.000 -0.103 0.000 1.232 220 F CB -0.161 38.692 39.000 -0.244 0.000 0.987 220 F HN -0.091 nan 8.300 nan 0.000 0.475 221 F N 0.534 120.610 119.950 0.210 0.000 2.163 221 F HA -0.088 4.871 4.527 0.720 0.000 0.297 221 F C 2.475 178.318 175.800 0.072 0.000 1.094 221 F CA 1.382 59.304 58.000 -0.129 0.000 1.290 221 F CB -0.971 37.745 39.000 -0.474 0.000 1.017 221 F HN 0.010 nan 8.300 nan 0.000 0.483 222 E N -0.068 120.346 120.200 0.358 0.000 2.085 222 E HA -0.288 4.499 4.350 0.730 0.000 0.194 222 E C 2.098 178.830 176.600 0.220 0.000 0.994 222 E CA 1.442 58.047 56.400 0.340 0.000 0.801 222 E CB -0.663 29.235 29.700 0.329 0.000 0.743 222 E HN 0.467 nan 8.360 nan 0.000 0.453 223 Y N -0.106 120.124 120.300 -0.117 0.000 2.097 223 Y HA -0.210 4.776 4.550 0.727 0.000 0.282 223 Y C 1.730 177.297 175.900 -0.555 0.000 1.152 223 Y CA 2.059 59.792 58.100 -0.610 0.000 1.136 223 Y CB -0.658 37.269 38.460 -0.888 0.000 0.975 223 Y HN 0.124 nan 8.280 nan 0.000 0.498 224 F N -0.074 119.661 119.950 -0.358 0.000 2.234 224 F HA -0.168 4.796 4.527 0.728 0.000 0.299 224 F C 2.583 178.330 175.800 -0.088 0.000 1.087 224 F CA 1.324 59.105 58.000 -0.364 0.000 1.340 224 F CB -0.469 38.323 39.000 -0.347 0.000 1.031 224 F HN 0.114 nan 8.300 nan 0.000 0.500 225 Q N 0.898 120.854 119.800 0.260 0.000 2.084 225 Q HA -0.129 4.649 4.340 0.730 0.000 0.202 225 Q C 2.146 178.244 176.000 0.164 0.000 0.978 225 Q CA 1.869 57.843 55.803 0.285 0.000 0.844 225 Q CB -0.434 28.530 28.738 0.377 0.000 0.898 225 Q HN 0.315 nan 8.270 nan 0.000 0.426 226 A N -0.755 122.108 122.820 0.073 0.000 1.968 226 A HA -0.096 4.661 4.320 0.730 0.000 0.217 226 A C 2.142 179.690 177.584 -0.060 0.000 1.169 226 A CA 1.794 53.851 52.037 0.034 0.000 0.638 226 A CB -0.751 18.299 19.000 0.083 0.000 0.812 226 A HN 0.581 nan 8.150 nan 0.000 0.446 227 T N -4.605 109.831 114.554 -0.197 0.000 3.057 227 T HA -0.042 4.746 4.350 0.730 0.000 0.254 227 T C 1.717 176.403 174.700 -0.024 0.000 1.094 227 T CA 0.904 62.872 62.100 -0.219 0.000 1.088 227 T CB -0.435 68.118 68.868 -0.525 0.000 0.934 227 T HN 0.347 nan 8.240 nan 0.000 0.497 228 Y N 4.470 124.722 120.300 -0.080 0.000 2.151 228 Y HA -0.002 4.988 4.550 0.733 0.000 0.284 228 Y C -0.986 174.903 175.900 -0.017 0.000 1.166 228 Y CA 0.890 58.979 58.100 -0.018 0.000 1.163 228 Y CB -1.401 37.065 38.460 0.010 0.000 0.974 228 Y HN 0.201 nan 8.280 nan 0.000 0.511 229 P HA -0.156 nan 4.420 nan 0.000 0.218 229 P C 1.810 179.036 177.300 -0.124 0.000 1.149 229 P CA 1.327 64.308 63.100 -0.198 0.000 0.817 229 P CB -0.068 31.566 31.700 -0.110 0.000 0.785 230 L N -0.914 120.263 121.223 -0.077 0.000 2.017 230 L HA -0.135 4.642 4.340 0.730 0.000 0.208 230 L C 2.606 179.454 176.870 -0.036 0.000 1.073 230 L CA 1.495 56.296 54.840 -0.065 0.000 0.745 230 L CB -2.020 39.984 42.059 -0.091 0.000 0.894 230 L HN -0.056 nan 8.230 nan 0.000 0.432 231 L N -0.560 120.663 121.223 -0.001 0.000 2.046 231 L HA -0.197 4.581 4.340 0.730 0.000 0.208 231 L C 2.414 179.302 176.870 0.030 0.000 1.077 231 L CA 1.776 56.651 54.840 0.059 0.000 0.747 231 L CB -0.581 41.567 42.059 0.149 0.000 0.896 231 L HN 0.187 nan 8.230 nan 0.000 0.432 232 K N -0.804 119.561 120.400 -0.059 0.000 2.097 232 K HA -0.055 4.703 4.320 0.730 0.000 0.206 232 K C 1.937 178.504 176.600 -0.054 0.000 1.049 232 K CA 1.243 57.474 56.287 -0.094 0.000 0.933 232 K CB -0.244 32.097 32.500 -0.265 0.000 0.717 232 K HN 0.476 nan 8.250 nan 0.000 0.442 233 A N 0.791 123.578 122.820 -0.055 0.000 2.030 233 A HA -0.050 4.708 4.320 0.730 0.000 0.215 233 A C 0.542 178.122 177.584 -0.007 0.000 1.164 233 A CA 0.464 52.482 52.037 -0.032 0.000 0.697 233 A CB 0.215 19.192 19.000 -0.039 0.000 0.827 233 A HN 0.103 nan 8.150 nan 0.000 0.457 234 D N -0.125 120.276 120.400 0.003 0.000 2.454 234 D HA 0.281 5.359 4.640 0.730 0.000 0.225 234 D C -1.878 174.447 176.300 0.041 0.000 1.081 234 D CA -2.149 51.862 54.000 0.018 0.000 0.864 234 D CB 1.485 42.291 40.800 0.010 0.000 1.040 234 D HN 0.069 nan 8.370 nan 0.000 0.517 235 P HA -0.095 nan 4.420 nan 0.000 0.230 235 P C 0.916 178.249 177.300 0.054 0.000 1.158 235 P CA 0.482 63.612 63.100 0.050 0.000 0.769 235 P CB 0.192 31.913 31.700 0.034 0.000 0.807 236 S N -1.422 114.308 115.700 0.051 0.000 2.562 236 S HA 0.075 4.983 4.470 0.730 0.000 0.221 236 S C 0.824 175.469 174.600 0.075 0.000 0.975 236 S CA -0.161 58.069 58.200 0.050 0.000 0.918 236 S CB -0.780 62.457 63.200 0.061 0.000 0.772 236 S HN 0.054 nan 8.310 nan 0.000 0.531 237 L N 1.985 123.272 121.223 0.106 0.000 2.322 237 L HA 0.443 5.221 4.340 0.730 0.000 0.279 237 L C 0.716 177.767 176.870 0.302 0.000 1.036 237 L CA -0.917 54.030 54.840 0.178 0.000 0.807 237 L CB 1.331 43.466 42.059 0.127 0.000 1.226 237 L HN 0.528 nan 8.230 nan 0.000 0.433 238 W N 2.848 124.205 121.300 0.094 0.000 2.714 238 W HA 0.424 5.524 4.660 0.733 0.000 0.353 238 W C -0.372 176.261 176.519 0.190 0.000 0.999 238 W CA -1.299 56.113 57.345 0.112 0.000 1.629 238 W CB -0.762 28.740 29.460 0.069 0.000 1.106 238 W HN 0.538 nan 8.180 nan 0.000 0.545 239 c N 0.063 118.867 118.600 0.340 0.000 3.306 239 c HA 0.803 5.811 4.570 0.730 0.000 0.335 239 c C -1.139 173.129 174.090 0.296 0.000 1.382 239 c CA -0.703 55.794 56.329 0.280 0.000 1.254 239 c CB 1.492 44.163 42.510 0.269 0.000 1.555 239 c HN -0.060 nan 8.230 nan 0.000 0.463 240 V N 2.520 122.628 119.914 0.323 0.000 2.487 240 V HA 0.768 5.326 4.120 0.730 0.000 0.298 240 V C 0.085 176.465 176.094 0.477 0.000 1.028 240 V CA 0.068 62.533 62.300 0.275 0.000 0.860 240 V CB 1.585 33.482 31.823 0.123 0.000 0.991 240 V HN 1.127 nan 8.190 nan 0.000 0.427 241 S N 3.019 118.971 115.700 0.420 0.000 2.532 241 S HA 0.717 5.624 4.470 0.730 0.000 0.301 241 S C 0.868 175.748 174.600 0.468 0.000 1.083 241 S CA 0.159 58.654 58.200 0.491 0.000 1.025 241 S CB 2.004 65.404 63.200 0.334 0.000 1.056 241 S HN 0.999 nan 8.310 nan 0.000 0.494 242 A N 3.825 126.957 122.820 0.520 0.000 2.208 242 A HA 0.204 4.962 4.320 0.730 0.000 0.209 242 A C 0.440 178.173 177.584 0.249 0.000 1.161 242 A CA -0.237 51.966 52.037 0.277 0.000 0.782 242 A CB -0.078 19.192 19.000 0.450 0.000 0.816 242 A HN 0.797 nan 8.150 nan 0.000 0.477 243 W N 1.167 122.528 121.300 0.102 0.000 2.433 243 W HA 0.412 5.507 4.660 0.726 0.000 0.315 243 W C -1.042 175.498 176.519 0.035 0.000 1.087 243 W CA -0.871 56.510 57.345 0.059 0.000 1.205 243 W CB 0.911 30.409 29.460 0.063 0.000 1.288 243 W HN 0.188 nan 8.180 nan 0.000 0.504 244 N N 4.213 122.688 118.700 -0.375 0.000 2.485 244 N HA 0.035 5.213 4.740 0.730 0.000 0.243 244 N C 0.609 175.855 175.510 -0.440 0.000 0.987 244 N CA 0.076 52.961 53.050 -0.274 0.000 0.940 244 N CB 0.652 38.998 38.487 -0.235 0.000 1.122 244 N HN 0.384 nan 8.380 nan 0.000 0.509 245 D N 1.799 122.157 120.400 -0.070 0.000 2.221 245 D HA -0.123 4.955 4.640 0.730 0.000 0.204 245 D C -0.276 175.987 176.300 -0.062 0.000 0.982 245 D CA 1.067 55.103 54.000 0.060 0.000 0.857 245 D CB 0.343 41.171 40.800 0.047 0.000 0.934 245 D HN 0.530 nan 8.370 nan 0.000 0.475 246 N N 0.168 118.800 118.700 -0.113 0.000 2.635 246 N HA 0.130 5.308 4.740 0.730 0.000 0.307 246 N C 0.648 176.093 175.510 -0.108 0.000 1.433 246 N CA -0.018 52.971 53.050 -0.102 0.000 0.973 246 N CB 1.117 39.542 38.487 -0.103 0.000 1.304 246 N HN -0.010 nan 8.380 nan 0.000 0.507 247 G N 0.689 109.373 108.800 -0.193 0.000 3.518 247 G HA2 -0.034 4.364 3.960 0.730 0.000 0.273 247 G HA3 -0.034 4.364 3.960 0.730 0.000 0.273 247 G C 0.615 175.434 174.900 -0.135 0.000 1.199 247 G CA -0.351 44.628 45.100 -0.200 0.000 0.899 247 G HN 0.262 nan 8.290 nan 0.000 0.533 248 K N -0.427 119.934 120.400 -0.065 0.000 2.276 248 K HA 0.246 5.004 4.320 0.730 0.000 0.259 248 K C 0.848 177.436 176.600 -0.020 0.000 1.001 248 K CA -0.231 56.047 56.287 -0.014 0.000 0.927 248 K CB 1.554 34.058 32.500 0.007 0.000 0.969 248 K HN 0.057 nan 8.250 nan 0.000 0.490 249 E N 0.793 120.988 120.200 -0.008 0.000 2.097 249 E HA -0.254 4.534 4.350 0.730 0.000 0.196 249 E C 1.456 178.044 176.600 -0.021 0.000 1.000 249 E CA 1.589 57.981 56.400 -0.013 0.000 0.804 249 E CB 0.156 29.853 29.700 -0.005 0.000 0.740 249 E HN 0.570 nan 8.360 nan 0.000 0.454 250 Q N -0.839 118.941 119.800 -0.033 0.000 2.472 250 Q HA 0.005 4.783 4.340 0.730 0.000 0.208 250 Q C 1.300 177.287 176.000 -0.021 0.000 0.958 250 Q CA 0.706 56.480 55.803 -0.049 0.000 0.932 250 Q CB 0.276 28.961 28.738 -0.088 0.000 1.007 250 Q HN 0.457 nan 8.270 nan 0.000 0.508 251 M N 0.250 119.858 119.600 0.015 0.000 2.356 251 M HA 0.109 5.027 4.480 0.730 0.000 0.262 251 M C 0.070 176.419 176.300 0.081 0.000 1.097 251 M CA -0.078 55.273 55.300 0.085 0.000 0.991 251 M CB 1.039 33.700 32.600 0.101 0.000 1.450 251 M HN -0.140 nan 8.290 nan 0.000 0.495 252 V N -3.288 116.647 119.914 0.035 0.000 2.864 252 V HA 0.552 5.110 4.120 0.730 0.000 0.314 252 V C -0.938 175.172 176.094 0.027 0.000 1.073 252 V CA -0.986 61.335 62.300 0.036 0.000 0.956 252 V CB 2.163 33.992 31.823 0.009 0.000 1.023 252 V HN -0.033 nan 8.190 nan 0.000 0.435 253 D N 2.762 123.187 120.400 0.041 0.000 2.393 253 D HA 0.252 5.329 4.640 0.730 0.000 0.232 253 D C 1.405 177.715 176.300 0.017 0.000 1.192 253 D CA 0.622 54.638 54.000 0.026 0.000 0.882 253 D CB 1.540 42.362 40.800 0.037 0.000 1.038 253 D HN 0.890 nan 8.370 nan 0.000 0.499 254 S N 1.586 117.288 115.700 0.004 0.000 2.507 254 S HA -0.170 4.737 4.470 0.730 0.000 0.235 254 S C 1.664 176.261 174.600 -0.005 0.000 0.988 254 S CA 0.899 59.097 58.200 -0.002 0.000 0.944 254 S CB -0.256 62.941 63.200 -0.005 0.000 0.762 254 S HN 0.360 nan 8.310 nan 0.000 0.526 255 S N 0.281 115.978 115.700 -0.005 0.000 2.558 255 S HA 0.264 5.171 4.470 0.730 0.000 0.217 255 S C 0.721 175.313 174.600 -0.013 0.000 0.975 255 S CA -0.315 57.879 58.200 -0.010 0.000 0.912 255 S CB -0.079 63.115 63.200 -0.011 0.000 0.776 255 S HN 0.238 nan 8.310 nan 0.000 0.526 256 K N 2.071 122.468 120.400 -0.004 0.000 3.237 256 K HA 0.315 5.073 4.320 0.730 0.000 0.197 256 K C -2.336 174.265 176.600 0.002 0.000 1.133 256 K CA -1.791 54.493 56.287 -0.005 0.000 0.944 256 K CB 1.241 33.748 32.500 0.012 0.000 0.952 256 K HN 0.258 nan 8.250 nan 0.000 0.515 257 P HA -0.164 nan 4.420 nan 0.000 0.225 257 P C 0.779 178.062 177.300 -0.028 0.000 1.148 257 P CA 1.059 64.143 63.100 -0.027 0.000 0.779 257 P CB 0.429 32.092 31.700 -0.060 0.000 0.780 258 E N -0.271 119.888 120.200 -0.068 0.000 2.442 258 E HA -0.022 4.766 4.350 0.730 0.000 0.195 258 E C 0.715 177.417 176.600 0.170 0.000 1.030 258 E CA -0.232 56.120 56.400 -0.080 0.000 0.869 258 E CB -0.708 28.882 29.700 -0.183 0.000 0.857 258 E HN 0.179 nan 8.360 nan 0.000 0.505 259 L N 2.183 123.469 121.223 0.104 0.000 2.462 259 L HA 0.225 5.003 4.340 0.730 0.000 0.272 259 L C -0.501 176.443 176.870 0.124 0.000 1.166 259 L CA 0.094 54.980 54.840 0.077 0.000 0.880 259 L CB 0.299 42.350 42.059 -0.012 0.000 1.142 259 L HN 0.042 nan 8.230 nan 0.000 0.473 260 L N 5.244 126.550 121.223 0.139 0.000 2.301 260 L HA 0.587 5.364 4.340 0.730 0.000 0.264 260 L C -1.189 175.619 176.870 -0.105 0.000 1.016 260 L CA -0.913 53.995 54.840 0.114 0.000 0.821 260 L CB 1.821 43.958 42.059 0.131 0.000 1.346 260 L HN 0.481 nan 8.230 nan 0.000 0.429 261 Y N -0.719 119.586 120.300 0.009 0.000 2.644 261 Y HA 0.539 5.527 4.550 0.729 0.000 0.338 261 Y C -0.434 175.224 175.900 -0.403 0.000 1.119 261 Y CA -0.973 57.039 58.100 -0.145 0.000 1.060 261 Y CB 1.849 40.253 38.460 -0.093 0.000 1.294 261 Y HN 0.335 nan 8.280 nan 0.000 0.472 262 R N 0.180 120.283 120.500 -0.663 0.000 2.540 262 R HA 0.703 5.481 4.340 0.730 0.000 0.287 262 R C -0.866 175.211 176.300 -0.371 0.000 0.980 262 R CA -0.713 54.942 56.100 -0.743 0.000 0.966 262 R CB 1.864 31.275 30.300 -1.481 0.000 1.106 262 R HN 0.652 nan 8.270 nan 0.000 0.480 263 T N -0.345 114.199 114.554 -0.016 0.000 2.933 263 T HA 0.155 4.943 4.350 0.730 0.000 0.305 263 T C -0.327 174.597 174.700 0.374 0.000 1.092 263 T CA -0.758 61.496 62.100 0.257 0.000 1.008 263 T CB 1.366 70.372 68.868 0.229 0.000 1.102 263 T HN 0.471 nan 8.240 nan 0.000 0.469 264 D N 1.943 122.594 120.400 0.419 0.000 2.348 264 D HA 0.096 5.173 4.640 0.730 0.000 0.211 264 D C 0.126 176.549 176.300 0.205 0.000 0.998 264 D CA 0.448 54.617 54.000 0.282 0.000 0.873 264 D CB 0.168 41.109 40.800 0.234 0.000 0.925 264 D HN 0.458 nan 8.370 nan 0.000 0.524 265 F N 1.812 121.831 119.950 0.116 0.000 2.375 265 F HA 0.180 5.144 4.527 0.728 0.000 0.362 265 F C -0.143 175.761 175.800 0.174 0.000 1.129 265 F CA -1.198 56.854 58.000 0.087 0.000 1.154 265 F CB 0.288 39.309 39.000 0.035 0.000 1.205 265 F HN -0.287 nan 8.300 nan 0.000 0.513 266 F N 10.085 129.937 119.950 -0.163 0.000 2.538 266 F HA 0.253 5.217 4.527 0.729 0.000 0.382 266 F C -1.966 173.783 175.800 -0.085 0.000 1.069 266 F CA -2.390 55.570 58.000 -0.066 0.000 1.138 266 F CB 0.504 39.429 39.000 -0.124 0.000 1.068 266 F HN 0.380 nan 8.300 nan 0.000 0.556 267 P HA 0.202 nan 4.420 nan 0.000 0.234 267 P C 0.912 177.745 177.300 -0.779 0.000 1.175 267 P CA 1.071 63.968 63.100 -0.337 0.000 0.801 267 P CB 0.110 31.874 31.700 0.107 0.000 0.891 268 G N 0.988 108.894 108.800 -1.489 0.000 2.566 268 G HA2 -0.325 4.073 3.960 0.730 0.000 0.280 268 G HA3 -0.325 4.073 3.960 0.730 0.000 0.280 268 G C -0.235 174.561 174.900 -0.174 0.000 1.225 268 G CA -0.027 44.447 45.100 -1.043 0.000 0.966 268 G HN 0.322 nan 8.290 nan 0.000 0.560 269 L N -0.441 120.785 121.223 0.005 0.000 3.795 269 L HA 0.037 4.815 4.340 0.730 0.000 0.489 269 L C 1.181 178.230 176.870 0.299 0.000 1.259 269 L CA 1.085 55.921 54.840 -0.007 0.000 0.765 269 L CB -1.812 39.875 42.059 -0.619 0.000 1.519 269 L HN 2.834 nan 8.230 nan 0.000 0.842 270 G N 0.028 109.103 108.800 0.458 0.000 2.780 270 G HA2 -0.038 4.359 3.960 0.730 0.000 0.364 270 G HA3 -0.038 4.359 3.960 0.730 0.000 0.364 270 G C -0.756 174.483 174.900 0.566 0.000 1.045 270 G CA -0.274 45.110 45.100 0.474 0.000 1.202 270 G HN 0.930 nan 8.290 nan 0.000 0.534 271 W N 2.275 123.654 121.300 0.131 0.000 3.138 271 W HA 0.727 5.827 4.660 0.733 0.000 0.331 271 W C -1.457 175.032 176.519 -0.049 0.000 1.166 271 W CA -2.423 55.013 57.345 0.153 0.000 1.212 271 W CB 1.232 30.849 29.460 0.261 0.000 1.399 271 W HN 0.733 nan 8.180 nan 0.000 0.514 272 L N 5.754 127.029 121.223 0.086 0.000 2.289 272 L HA 0.727 5.505 4.340 0.730 0.000 0.285 272 L C -0.510 176.418 176.870 0.098 0.000 1.049 272 L CA -0.662 54.100 54.840 -0.130 0.000 0.804 272 L CB 1.154 43.173 42.059 -0.068 0.000 1.195 272 L HN 0.511 nan 8.230 nan 0.000 0.428 273 L N 3.014 124.231 121.223 -0.010 0.000 2.376 273 L HA 0.677 5.454 4.340 0.730 0.000 0.258 273 L C -1.482 175.448 176.870 0.100 0.000 1.013 273 L CA -1.005 53.904 54.840 0.116 0.000 0.822 273 L CB 1.864 44.028 42.059 0.175 0.000 1.388 273 L HN 0.531 nan 8.230 nan 0.000 0.413 274 L N 1.658 122.937 121.223 0.093 0.000 2.379 274 L HA 0.493 5.271 4.340 0.730 0.000 0.269 274 L C 1.591 178.322 176.870 -0.232 0.000 1.084 274 L CA -0.224 54.647 54.840 0.052 0.000 0.802 274 L CB 1.673 43.789 42.059 0.095 0.000 1.175 274 L HN 1.003 nan 8.230 nan 0.000 0.448 275 A N 1.393 124.003 122.820 -0.350 0.000 1.978 275 A HA -0.193 4.565 4.320 0.730 0.000 0.220 275 A C 1.937 179.304 177.584 -0.361 0.000 1.170 275 A CA 1.651 53.214 52.037 -0.791 0.000 0.636 275 A CB -0.406 18.445 19.000 -0.249 0.000 0.810 275 A HN 0.904 nan 8.150 nan 0.000 0.448 276 E N -0.714 119.406 120.200 -0.133 0.000 2.110 276 E HA -0.158 4.629 4.350 0.730 0.000 0.193 276 E C 1.839 178.431 176.600 -0.013 0.000 0.988 276 E CA 1.155 57.530 56.400 -0.041 0.000 0.804 276 E CB -0.288 29.420 29.700 0.012 0.000 0.745 276 E HN 0.551 nan 8.360 nan 0.000 0.458 277 L N -0.117 121.110 121.223 0.007 0.000 2.109 277 L HA -0.052 4.726 4.340 0.730 0.000 0.207 277 L C 1.890 178.828 176.870 0.113 0.000 1.086 277 L CA 1.581 56.481 54.840 0.100 0.000 0.760 277 L CB -0.500 41.653 42.059 0.158 0.000 0.910 277 L HN 0.356 nan 8.230 nan 0.000 0.437 278 W N 0.285 121.443 121.300 -0.237 0.000 2.363 278 W HA -0.246 4.855 4.660 0.735 0.000 0.296 278 W C 2.074 178.540 176.519 -0.088 0.000 1.212 278 W CA 1.352 58.568 57.345 -0.215 0.000 1.260 278 W CB 0.003 29.135 29.460 -0.546 0.000 1.131 278 W HN 0.368 nan 8.180 nan 0.000 0.530 279 A N 0.322 123.063 122.820 -0.131 0.000 1.972 279 A HA -0.275 4.483 4.320 0.730 0.000 0.219 279 A C 1.890 179.401 177.584 -0.121 0.000 1.169 279 A CA 1.966 53.923 52.037 -0.132 0.000 0.635 279 A CB -0.866 18.113 19.000 -0.035 0.000 0.810 279 A HN 0.549 nan 8.150 nan 0.000 0.446 280 E N -0.375 119.792 120.200 -0.054 0.000 2.122 280 E HA -0.025 4.763 4.350 0.730 0.000 0.190 280 E C 1.812 178.434 176.600 0.036 0.000 0.977 280 E CA 0.571 56.976 56.400 0.010 0.000 0.820 280 E CB -0.099 29.643 29.700 0.070 0.000 0.770 280 E HN 0.623 nan 8.360 nan 0.000 0.462 281 L N 0.505 121.746 121.223 0.030 0.000 2.202 281 L HA 0.014 4.791 4.340 0.730 0.000 0.205 281 L C 2.605 179.472 176.870 -0.004 0.000 1.083 281 L CA 0.715 55.685 54.840 0.217 0.000 0.790 281 L CB -0.366 41.993 42.059 0.500 0.000 0.942 281 L HN 0.202 nan 8.230 nan 0.000 0.452 282 E N 1.082 120.872 120.200 -0.683 0.000 2.070 282 E HA -0.238 4.550 4.350 0.730 0.000 0.197 282 E C -0.624 175.849 176.600 -0.211 0.000 1.004 282 E CA 1.680 57.584 56.400 -0.826 0.000 0.805 282 E CB -0.561 28.416 29.700 -1.205 0.000 0.744 282 E HN 0.312 nan 8.360 nan 0.000 0.451 283 P HA -0.155 nan 4.420 nan 0.000 0.222 283 P C 0.176 177.520 177.300 0.074 0.000 1.147 283 P CA 1.598 64.696 63.100 -0.003 0.000 0.790 283 P CB -0.022 31.678 31.700 0.000 0.000 0.780 284 K N -3.290 117.199 120.400 0.148 0.000 2.506 284 K HA 0.062 4.820 4.320 0.730 0.000 0.204 284 K C 0.069 176.744 176.600 0.125 0.000 1.045 284 K CA -0.523 55.889 56.287 0.208 0.000 1.074 284 K CB -0.226 32.471 32.500 0.329 0.000 0.842 284 K HN 0.002 nan 8.250 nan 0.000 0.514 285 W N 5.338 126.530 121.300 -0.181 0.000 2.343 285 W HA 0.019 5.117 4.660 0.730 0.000 0.337 285 W C -2.058 174.140 176.519 -0.534 0.000 1.320 285 W CA -0.704 56.364 57.345 -0.463 0.000 1.290 285 W CB 0.542 29.884 29.460 -0.197 0.000 1.206 285 W HN 0.120 nan 8.180 nan 0.000 0.565 286 P HA 0.098 nan 4.420 nan 0.000 0.276 286 P C 0.065 177.051 177.300 -0.523 0.000 1.252 286 P CA 0.088 62.622 63.100 -0.945 0.000 0.802 286 P CB 1.108 32.001 31.700 -1.347 0.000 1.035 287 K N -0.095 120.095 120.400 -0.350 0.000 2.217 287 K HA 0.193 4.951 4.320 0.730 0.000 0.202 287 K C 0.844 177.095 176.600 -0.582 0.000 1.051 287 K CA 0.992 57.100 56.287 -0.297 0.000 0.952 287 K CB 0.031 32.400 32.500 -0.218 0.000 0.736 287 K HN 0.607 nan 8.250 nan 0.000 0.453 288 A N -0.473 121.961 122.820 -0.644 0.000 2.601 288 A HA 0.533 5.291 4.320 0.730 0.000 0.291 288 A C -1.042 176.239 177.584 -0.506 0.000 1.075 288 A CA -0.887 50.688 52.037 -0.771 0.000 0.671 288 A CB 0.370 18.524 19.000 -1.410 0.000 1.277 288 A HN 0.247 nan 8.150 nan 0.000 0.417 289 F N 0.504 120.315 119.950 -0.233 0.000 2.983 289 F HA -0.234 4.731 4.527 0.730 0.000 0.288 289 F C 1.453 177.060 175.800 -0.323 0.000 0.980 289 F CA 1.252 59.070 58.000 -0.303 0.000 0.965 289 F CB -1.231 37.539 39.000 -0.384 0.000 0.967 289 F HN 0.898 nan 8.300 nan 0.000 0.800 290 W N 1.536 122.705 121.300 -0.220 0.000 2.363 290 W HA -0.183 4.915 4.660 0.730 0.000 0.296 290 W C 1.638 178.099 176.519 -0.097 0.000 1.212 290 W CA 1.749 58.871 57.345 -0.372 0.000 1.260 290 W CB -0.777 28.373 29.460 -0.516 0.000 1.131 290 W HN 0.458 nan 8.180 nan 0.000 0.530 291 D N 0.508 120.100 120.400 -1.347 0.000 2.149 291 D HA -0.204 4.873 4.640 0.730 0.000 0.201 291 D C 1.316 177.373 176.300 -0.404 0.000 0.972 291 D CA 1.395 54.741 54.000 -1.090 0.000 0.835 291 D CB -1.108 38.820 40.800 -1.453 0.000 0.966 291 D HN -0.003 nan 8.370 nan 0.000 0.476 292 D N -0.236 119.975 120.400 -0.315 0.000 2.224 292 D HA -0.077 5.000 4.640 0.730 0.000 0.205 292 D C 1.609 177.857 176.300 -0.087 0.000 0.965 292 D CA 0.409 54.294 54.000 -0.191 0.000 0.852 292 D CB -0.508 40.179 40.800 -0.188 0.000 0.947 292 D HN 0.388 nan 8.370 nan 0.000 0.494 293 W N 0.983 122.138 121.300 -0.241 0.000 2.381 293 W HA -0.084 5.013 4.660 0.729 0.000 0.301 293 W C 2.125 178.557 176.519 -0.145 0.000 1.205 293 W CA 1.085 58.317 57.345 -0.188 0.000 1.285 293 W CB -0.245 29.079 29.460 -0.227 0.000 1.133 293 W HN -0.162 nan 8.180 nan 0.000 0.521 294 M N 0.277 119.868 119.600 -0.014 0.000 2.279 294 M HA -0.149 4.769 4.480 0.730 0.000 0.264 294 M C 1.907 178.147 176.300 -0.101 0.000 1.062 294 M CA 1.575 56.779 55.300 -0.159 0.000 1.099 294 M CB -0.343 32.089 32.600 -0.279 0.000 1.394 294 M HN -0.065 nan 8.290 nan 0.000 0.426 295 R N -0.411 119.999 120.500 -0.149 0.000 2.276 295 R HA 0.056 4.833 4.340 0.730 0.000 0.203 295 R C 0.310 176.474 176.300 -0.227 0.000 1.017 295 R CA 0.222 56.212 56.100 -0.185 0.000 1.010 295 R CB -0.080 30.040 30.300 -0.299 0.000 0.900 295 R HN 0.338 nan 8.270 nan 0.000 0.469 296 R N 1.269 121.614 120.500 -0.258 0.000 2.594 296 R HA 0.040 4.818 4.340 0.730 0.000 0.272 296 R C -1.497 174.636 176.300 -0.279 0.000 1.074 296 R CA -1.422 54.524 56.100 -0.256 0.000 1.105 296 R CB 0.329 30.460 30.300 -0.282 0.000 1.008 296 R HN -0.043 nan 8.270 nan 0.000 0.472 297 P HA -0.157 nan 4.420 nan 0.000 0.218 297 P C 0.095 177.252 177.300 -0.239 0.000 1.148 297 P CA 1.339 64.310 63.100 -0.215 0.000 0.822 297 P CB 0.327 31.940 31.700 -0.145 0.000 0.784 298 E N -0.489 119.570 120.200 -0.235 0.000 2.265 298 E HA -0.164 4.624 4.350 0.730 0.000 0.196 298 E C 2.096 178.521 176.600 -0.291 0.000 0.996 298 E CA 1.149 57.416 56.400 -0.221 0.000 0.832 298 E CB -0.404 29.185 29.700 -0.185 0.000 0.756 298 E HN 0.287 nan 8.360 nan 0.000 0.491 299 Q N -0.690 118.863 119.800 -0.412 0.000 2.274 299 Q HA 0.188 4.965 4.340 0.730 0.000 0.198 299 Q C 1.994 177.743 176.000 -0.418 0.000 0.955 299 Q CA 0.769 56.316 55.803 -0.426 0.000 0.859 299 Q CB -0.037 28.289 28.738 -0.687 0.000 0.956 299 Q HN 0.068 nan 8.270 nan 0.000 0.516 300 R N 1.228 121.371 120.500 -0.594 0.000 2.096 300 R HA -0.087 4.690 4.340 0.730 0.000 0.235 300 R C -0.078 175.730 176.300 -0.821 0.000 1.127 300 R CA 1.136 56.556 56.100 -1.133 0.000 0.968 300 R CB 0.072 29.918 30.300 -0.757 0.000 0.861 300 R HN 0.063 nan 8.270 nan 0.000 0.440 301 K N -1.388 118.739 120.400 -0.454 0.000 3.077 301 K HA -0.194 4.564 4.320 0.730 0.000 0.264 301 K C 0.400 176.841 176.600 -0.265 0.000 1.008 301 K CA 0.345 56.454 56.287 -0.296 0.000 0.740 301 K CB -1.847 30.511 32.500 -0.236 0.000 1.273 301 K HN 0.705 nan 8.250 nan 0.000 0.477 302 G N -0.162 108.485 108.800 -0.256 0.000 2.168 302 G HA2 -0.380 4.018 3.960 0.730 0.000 0.263 302 G HA3 -0.380 4.018 3.960 0.730 0.000 0.263 302 G C 0.102 174.904 174.900 -0.162 0.000 0.977 302 G CA 0.744 45.758 45.100 -0.142 0.000 0.659 302 G HN 0.430 nan 8.290 nan 0.000 0.533 303 R N 0.294 120.571 120.500 -0.373 0.000 2.531 303 R HA 0.671 5.448 4.340 0.730 0.000 0.273 303 R C 0.607 176.772 176.300 -0.226 0.000 1.070 303 R CA 0.329 56.224 56.100 -0.341 0.000 1.112 303 R CB 0.981 30.969 30.300 -0.519 0.000 1.049 303 R HN 0.477 nan 8.270 nan 0.000 0.508 304 A N 1.325 124.178 122.820 0.056 0.000 2.309 304 A HA 0.647 5.405 4.320 0.730 0.000 0.317 304 A C -0.815 176.983 177.584 0.357 0.000 1.134 304 A CA -0.619 51.554 52.037 0.226 0.000 0.866 304 A CB 1.196 20.346 19.000 0.250 0.000 1.329 304 A HN 0.744 nan 8.150 nan 0.000 0.477 305 c N -0.647 118.152 118.600 0.332 0.000 2.667 305 c HA 0.675 5.683 4.570 0.730 0.000 0.323 305 c C 0.126 174.300 174.090 0.140 0.000 1.214 305 c CA -0.551 55.964 56.329 0.309 0.000 1.721 305 c CB 1.382 44.117 42.510 0.374 0.000 2.275 305 c HN 0.640 nan 8.230 nan 0.000 0.491 306 V N 2.902 122.876 119.914 0.100 0.000 2.607 306 V HA 0.648 5.205 4.120 0.730 0.000 0.289 306 V C 0.016 176.188 176.094 0.131 0.000 1.053 306 V CA -0.057 62.255 62.300 0.019 0.000 0.996 306 V CB 1.318 33.107 31.823 -0.056 0.000 0.995 306 V HN 1.035 nan 8.190 nan 0.000 0.476 307 R N 5.752 126.334 120.500 0.137 0.000 2.774 307 R HA 0.770 5.548 4.340 0.730 0.000 0.272 307 R C -3.181 173.223 176.300 0.174 0.000 1.000 307 R CA -1.816 54.389 56.100 0.176 0.000 0.906 307 R CB 1.749 32.147 30.300 0.163 0.000 1.227 307 R HN 0.411 nan 8.270 nan 0.000 0.468 308 P HA 0.226 nan 4.420 nan 0.000 0.285 308 P C -0.538 176.852 177.300 0.150 0.000 1.280 308 P CA -0.503 62.637 63.100 0.066 0.000 0.862 308 P CB 1.987 33.564 31.700 -0.205 0.000 1.153 309 E N 1.255 121.602 120.200 0.244 0.000 2.077 309 E HA -0.052 4.735 4.350 0.730 0.000 0.193 309 E C 0.201 176.837 176.600 0.059 0.000 0.989 309 E CA 1.436 57.985 56.400 0.248 0.000 0.800 309 E CB -0.333 29.527 29.700 0.267 0.000 0.746 309 E HN 0.425 nan 8.360 nan 0.000 0.452 310 I N 0.740 121.312 120.570 0.005 0.000 2.406 310 I HA 0.179 4.786 4.170 0.730 0.000 0.290 310 I C -0.169 175.875 176.117 -0.122 0.000 0.999 310 I CA -0.965 60.300 61.300 -0.058 0.000 1.124 310 I CB 1.845 39.824 38.000 -0.035 0.000 1.289 310 I HN -0.101 nan 8.210 nan 0.000 0.441 311 S N 3.766 119.361 115.700 -0.174 0.000 2.552 311 S HA 0.070 4.978 4.470 0.730 0.000 0.289 311 S C 0.968 175.504 174.600 -0.107 0.000 1.304 311 S CA 0.013 58.097 58.200 -0.193 0.000 1.063 311 S CB 0.267 63.251 63.200 -0.361 0.000 0.848 311 S HN 0.494 nan 8.310 nan 0.000 0.499 312 R N 1.749 122.206 120.500 -0.071 0.000 2.334 312 R HA 0.220 4.997 4.340 0.730 0.000 0.216 312 R C 0.278 176.709 176.300 0.219 0.000 0.905 312 R CA 0.284 56.392 56.100 0.014 0.000 1.064 312 R CB 0.315 30.531 30.300 -0.140 0.000 1.046 312 R HN 0.788 nan 8.270 nan 0.000 0.508 313 T N -3.257 111.447 114.554 0.250 0.000 2.896 313 T HA 0.638 5.426 4.350 0.730 0.000 0.297 313 T C -0.467 174.443 174.700 0.351 0.000 1.108 313 T CA -0.882 61.409 62.100 0.320 0.000 1.004 313 T CB 2.170 71.300 68.868 0.435 0.000 1.159 313 T HN 0.025 nan 8.240 nan 0.000 0.499 314 M N 2.036 121.848 119.600 0.353 0.000 2.470 314 M HA 0.533 5.451 4.480 0.730 0.000 0.285 314 M C -1.047 175.464 176.300 0.353 0.000 1.213 314 M CA -0.527 54.997 55.300 0.373 0.000 0.901 314 M CB 2.503 35.228 32.600 0.207 0.000 1.718 314 M HN 1.009 nan 8.290 nan 0.000 0.469 315 T N 0.959 115.707 114.554 0.324 0.000 2.899 315 T HA 0.753 5.540 4.350 0.730 0.000 0.284 315 T C -0.525 174.265 174.700 0.149 0.000 1.004 315 T CA -0.446 61.715 62.100 0.103 0.000 1.043 315 T CB 0.881 69.763 68.868 0.023 0.000 1.013 315 T HN 0.629 nan 8.240 nan 0.000 0.518 316 F N -1.772 118.201 119.950 0.038 0.000 2.643 316 F HA 0.831 5.794 4.527 0.727 0.000 0.314 316 F C 0.227 176.030 175.800 0.004 0.000 1.096 316 F CA -0.446 57.564 58.000 0.017 0.000 0.953 316 F CB 0.883 39.894 39.000 0.019 0.000 1.345 316 F HN 1.207 nan 8.300 nan 0.000 0.468 332 K N 0.946 121.286 120.400 -0.099 0.000 2.360 332 K HA -0.046 4.712 4.320 0.730 0.000 0.201 332 K C 1.268 177.680 176.600 -0.314 0.000 1.046 332 K CA 1.675 57.807 56.287 -0.260 0.000 0.945 332 K CB -0.312 31.896 32.500 -0.487 0.000 0.750 332 K HN 0.298 nan 8.250 nan 0.000 0.464 333 F N 0.993 120.994 119.950 0.084 0.000 2.765 333 F HA 0.209 5.175 4.527 0.732 0.000 0.302 333 F C 0.598 176.390 175.800 -0.014 0.000 1.111 333 F CA -0.994 57.026 58.000 0.034 0.000 1.359 333 F CB 0.107 39.119 39.000 0.020 0.000 1.097 333 F HN -0.138 nan 8.300 nan 0.000 0.577 334 I N 1.688 122.297 120.570 0.067 0.000 2.556 334 I HA -0.050 4.558 4.170 0.730 0.000 0.284 334 I C 0.594 176.656 176.117 -0.092 0.000 1.114 334 I CA -0.286 60.929 61.300 -0.142 0.000 1.418 334 I CB 0.369 38.026 38.000 -0.572 0.000 1.394 334 I HN -0.025 nan 8.210 nan 0.000 0.552 335 K N 6.722 127.065 120.400 -0.096 0.000 2.276 335 K HA 0.277 5.035 4.320 0.730 0.000 0.283 335 K C -0.856 175.705 176.600 -0.065 0.000 1.044 335 K CA -0.716 55.544 56.287 -0.045 0.000 0.944 335 K CB 0.685 33.166 32.500 -0.031 0.000 1.012 335 K HN 0.432 nan 8.250 nan 0.000 0.472 336 L N 4.500 125.715 121.223 -0.013 0.000 2.290 336 L HA 0.197 4.975 4.340 0.730 0.000 0.284 336 L C -0.271 176.597 176.870 -0.004 0.000 1.078 336 L CA 0.021 54.862 54.840 0.002 0.000 0.815 336 L CB 0.587 42.677 42.059 0.051 0.000 1.162 336 L HN 0.734 nan 8.230 nan 0.000 0.435 337 N N 3.001 121.688 118.700 -0.021 0.000 2.458 337 N HA 0.015 5.192 4.740 0.730 0.000 0.258 337 N C 0.181 175.690 175.510 -0.002 0.000 1.219 337 N CA 0.549 53.586 53.050 -0.021 0.000 0.902 337 N CB 0.658 39.119 38.487 -0.043 0.000 1.076 337 N HN 0.569 nan 8.380 nan 0.000 0.455 338 Q N 1.102 120.908 119.800 0.009 0.000 2.164 338 Q HA 0.066 4.844 4.340 0.730 0.000 0.226 338 Q C -0.646 175.380 176.000 0.044 0.000 0.813 338 Q CA 0.069 55.892 55.803 0.033 0.000 0.978 338 Q CB 0.357 29.125 28.738 0.049 0.000 1.149 338 Q HN 0.731 nan 8.270 nan 0.000 0.489 339 Q N 0.629 120.443 119.800 0.022 0.000 2.368 339 Q HA 0.229 5.007 4.340 0.730 0.000 0.256 339 Q C -1.060 174.955 176.000 0.025 0.000 0.980 339 Q CA -0.489 55.336 55.803 0.036 0.000 0.887 339 Q CB 0.488 29.229 28.738 0.006 0.000 1.221 339 Q HN 0.015 nan 8.270 nan 0.000 0.458 340 F N 4.541 124.470 119.950 -0.035 0.000 2.590 340 F HA 0.132 5.094 4.527 0.726 0.000 0.389 340 F C -0.920 174.829 175.800 -0.085 0.000 1.049 340 F CA 0.141 58.116 58.000 -0.041 0.000 1.199 340 F CB 0.519 39.510 39.000 -0.015 0.000 1.058 340 F HN 0.259 nan 8.300 nan 0.000 0.556 341 V N 9.004 128.440 119.914 -0.796 0.000 2.417 341 V HA 0.297 4.855 4.120 0.730 0.000 0.291 341 V C -1.898 173.660 176.094 -0.893 0.000 1.024 341 V CA -1.557 60.292 62.300 -0.752 0.000 0.861 341 V CB 1.642 32.840 31.823 -1.041 0.000 0.985 341 V HN 0.621 nan 8.190 nan 0.000 0.436 342 P HA 0.173 nan 4.420 nan 0.000 0.225 342 P C 0.765 178.032 177.300 -0.054 0.000 1.813 342 P CA -0.133 62.962 63.100 -0.008 0.000 1.013 342 P CB -0.131 31.671 31.700 0.170 0.000 1.961 343 F N 0.978 120.908 119.950 -0.033 0.000 2.192 343 F HA -0.213 4.751 4.527 0.727 0.000 0.301 343 F C 2.514 178.343 175.800 0.049 0.000 1.079 343 F CA 2.149 60.157 58.000 0.013 0.000 1.303 343 F CB -1.243 37.765 39.000 0.013 0.000 1.024 343 F HN 0.185 nan 8.300 nan 0.000 0.494 344 T N -2.669 112.037 114.554 0.254 0.000 3.072 344 T HA -0.138 4.650 4.350 0.730 0.000 0.266 344 T C 1.370 176.153 174.700 0.140 0.000 1.127 344 T CA 0.869 63.081 62.100 0.186 0.000 1.107 344 T CB -0.260 68.720 68.868 0.187 0.000 0.910 344 T HN 0.411 nan 8.240 nan 0.000 0.513 345 Q N 0.188 120.063 119.800 0.125 0.000 2.282 345 Q HA 0.397 5.175 4.340 0.730 0.000 0.206 345 Q C 0.113 176.160 176.000 0.079 0.000 0.878 345 Q CA -0.091 55.767 55.803 0.091 0.000 0.944 345 Q CB 0.360 29.147 28.738 0.080 0.000 1.100 345 Q HN 0.534 nan 8.270 nan 0.000 0.509 346 L N 0.323 121.605 121.223 0.098 0.000 2.352 346 L HA 0.373 5.151 4.340 0.730 0.000 0.269 346 L C -0.033 176.913 176.870 0.125 0.000 1.034 346 L CA -0.978 53.924 54.840 0.103 0.000 0.806 346 L CB 0.863 42.993 42.059 0.118 0.000 1.244 346 L HN -0.103 nan 8.230 nan 0.000 0.447 347 D N 1.747 122.227 120.400 0.132 0.000 2.380 347 D HA 0.227 5.305 4.640 0.730 0.000 0.230 347 D C 0.225 176.657 176.300 0.221 0.000 1.154 347 D CA -0.042 54.041 54.000 0.139 0.000 0.859 347 D CB 0.980 41.851 40.800 0.119 0.000 1.045 347 D HN 0.375 nan 8.370 nan 0.000 0.495 348 L N 2.939 124.244 121.223 0.137 0.000 2.685 348 L HA 0.033 4.810 4.340 0.730 0.000 0.233 348 L C 2.088 178.896 176.870 -0.104 0.000 1.173 348 L CA -0.112 54.736 54.840 0.012 0.000 0.961 348 L CB -0.123 41.899 42.059 -0.061 0.000 1.217 348 L HN 0.309 nan 8.230 nan 0.000 0.478 349 S N -0.294 115.438 115.700 0.054 0.000 2.442 349 S HA -0.253 4.655 4.470 0.730 0.000 0.236 349 S C 1.942 176.585 174.600 0.072 0.000 1.007 349 S CA 0.972 59.198 58.200 0.043 0.000 0.965 349 S CB -0.668 62.579 63.200 0.078 0.000 0.773 349 S HN 0.680 nan 8.310 nan 0.000 0.504 350 Y N 1.075 121.416 120.300 0.068 0.000 2.483 350 Y HA 0.252 5.239 4.550 0.729 0.000 0.291 350 Y C 1.653 177.656 175.900 0.171 0.000 1.143 350 Y CA 0.321 58.483 58.100 0.103 0.000 1.289 350 Y CB -0.622 37.890 38.460 0.087 0.000 0.983 350 Y HN 0.210 nan 8.280 nan 0.000 0.556 351 L N 0.630 121.628 121.223 -0.375 0.000 2.492 351 L HA 0.024 4.802 4.340 0.730 0.000 0.223 351 L C 0.814 177.594 176.870 -0.150 0.000 1.132 351 L CA 0.144 54.781 54.840 -0.338 0.000 0.850 351 L CB -0.382 41.359 42.059 -0.530 0.000 0.966 351 L HN 0.260 nan 8.230 nan 0.000 0.454 352 Q N 0.501 120.274 119.800 -0.046 0.000 2.315 352 Q HA -0.133 4.645 4.340 0.730 0.000 0.289 352 Q C 0.911 176.954 176.000 0.072 0.000 1.044 352 Q CA 0.184 55.991 55.803 0.006 0.000 0.920 352 Q CB 0.710 29.467 28.738 0.031 0.000 1.214 352 Q HN 0.223 nan 8.270 nan 0.000 0.392 353 Q N 2.282 122.123 119.800 0.068 0.000 2.077 353 Q HA -0.285 4.493 4.340 0.730 0.000 0.206 353 Q C 1.770 177.877 176.000 0.179 0.000 0.989 353 Q CA 2.042 57.926 55.803 0.135 0.000 0.853 353 Q CB 0.143 28.952 28.738 0.118 0.000 0.907 353 Q HN 0.746 nan 8.270 nan 0.000 0.418 354 E N -0.013 120.264 120.200 0.129 0.000 2.058 354 E HA -0.216 4.572 4.350 0.730 0.000 0.194 354 E C 1.818 178.502 176.600 0.141 0.000 0.997 354 E CA 1.403 57.876 56.400 0.121 0.000 0.801 354 E CB -0.500 29.251 29.700 0.084 0.000 0.746 354 E HN 0.417 nan 8.360 nan 0.000 0.450 355 A N 0.642 123.550 122.820 0.147 0.000 1.873 355 A HA -0.146 4.611 4.320 0.730 0.000 0.215 355 A C 2.178 179.885 177.584 0.205 0.000 1.186 355 A CA 1.326 53.456 52.037 0.156 0.000 0.616 355 A CB -1.036 18.056 19.000 0.155 0.000 0.823 355 A HN 0.359 nan 8.150 nan 0.000 0.442 356 Y N 0.998 121.371 120.300 0.121 0.000 2.145 356 Y HA -0.222 4.766 4.550 0.730 0.000 0.286 356 Y C 1.785 177.823 175.900 0.231 0.000 1.145 356 Y CA 2.192 60.383 58.100 0.151 0.000 1.148 356 Y CB -0.116 38.369 38.460 0.042 0.000 0.981 356 Y HN 0.343 nan 8.280 nan 0.000 0.507 357 D N -0.674 119.965 120.400 0.398 0.000 2.264 357 D HA -0.124 4.953 4.640 0.730 0.000 0.208 357 D C 2.128 178.551 176.300 0.204 0.000 0.966 357 D CA 0.875 55.084 54.000 0.349 0.000 0.864 357 D CB -0.193 40.795 40.800 0.313 0.000 0.933 357 D HN 0.386 nan 8.370 nan 0.000 0.499 358 R N 0.446 121.036 120.500 0.151 0.000 2.055 358 R HA -0.060 4.717 4.340 0.730 0.000 0.221 358 R C 1.149 177.486 176.300 0.060 0.000 1.154 358 R CA 0.921 57.078 56.100 0.095 0.000 0.975 358 R CB 0.154 30.502 30.300 0.080 0.000 0.869 358 R HN -0.078 nan 8.270 nan 0.000 0.437 359 D N 0.191 120.621 120.400 0.049 0.000 2.097 359 D HA -0.150 4.928 4.640 0.730 0.000 0.197 359 D C 1.643 177.915 176.300 -0.046 0.000 0.984 359 D CA 1.026 55.029 54.000 0.006 0.000 0.826 359 D CB -0.312 40.503 40.800 0.024 0.000 0.973 359 D HN 0.161 nan 8.370 nan 0.000 0.460 360 F N 1.280 121.061 119.950 -0.282 0.000 2.186 360 F HA -0.100 4.865 4.527 0.730 0.000 0.299 360 F C 2.085 177.767 175.800 -0.196 0.000 1.090 360 F CA 0.754 58.532 58.000 -0.370 0.000 1.307 360 F CB -0.036 38.447 39.000 -0.861 0.000 1.019 360 F HN -0.134 nan 8.300 nan 0.000 0.489 361 L N -0.174 121.042 121.223 -0.013 0.000 2.093 361 L HA -0.148 4.630 4.340 0.730 0.000 0.208 361 L C 2.683 179.548 176.870 -0.008 0.000 1.085 361 L CA 1.732 56.590 54.840 0.029 0.000 0.755 361 L CB -2.045 40.125 42.059 0.186 0.000 0.904 361 L HN 0.257 nan 8.230 nan 0.000 0.435 362 A N -0.232 122.570 122.820 -0.029 0.000 1.969 362 A HA -0.229 4.529 4.320 0.730 0.000 0.218 362 A C 2.499 180.015 177.584 -0.114 0.000 1.169 362 A CA 1.523 53.544 52.037 -0.026 0.000 0.635 362 A CB -0.505 18.484 19.000 -0.019 0.000 0.810 362 A HN 0.356 nan 8.150 nan 0.000 0.445 363 R N -0.363 119.996 120.500 -0.235 0.000 2.066 363 R HA -0.082 4.696 4.340 0.730 0.000 0.232 363 R C 1.901 177.936 176.300 -0.442 0.000 1.131 363 R CA 1.801 57.712 56.100 -0.315 0.000 0.955 363 R CB -0.414 29.645 30.300 -0.401 0.000 0.851 363 R HN 0.272 nan 8.270 nan 0.000 0.432 364 V N 0.165 119.652 119.914 -0.712 0.000 2.295 364 V HA -0.239 4.319 4.120 0.730 0.000 0.246 364 V C 1.716 177.427 176.094 -0.638 0.000 1.049 364 V CA 1.731 63.494 62.300 -0.896 0.000 1.024 364 V CB -0.544 30.617 31.823 -1.103 0.000 0.648 364 V HN 0.386 nan 8.190 nan 0.000 0.447 365 Y N 0.474 120.648 120.300 -0.209 0.000 2.544 365 Y HA 0.173 5.160 4.550 0.730 0.000 0.286 365 Y C 2.315 178.161 175.900 -0.090 0.000 1.141 365 Y CA 0.690 58.719 58.100 -0.118 0.000 1.299 365 Y CB -0.275 38.131 38.460 -0.089 0.000 1.030 365 Y HN 0.285 nan 8.280 nan 0.000 0.543 366 G N -0.152 108.631 108.800 -0.027 0.000 2.683 366 G HA2 0.190 4.588 3.960 0.730 0.000 0.213 366 G HA3 0.190 4.588 3.960 0.730 0.000 0.213 366 G C 0.684 175.558 174.900 -0.043 0.000 1.142 366 G CA 0.325 45.410 45.100 -0.025 0.000 0.793 366 G HN 0.302 nan 8.290 nan 0.000 0.534 367 A N 1.346 124.119 122.820 -0.078 0.000 2.407 367 A HA 0.579 5.336 4.320 0.730 0.000 0.248 367 A C -1.866 175.698 177.584 -0.034 0.000 1.082 367 A CA -1.061 50.943 52.037 -0.055 0.000 0.785 367 A CB 0.335 19.308 19.000 -0.046 0.000 1.020 367 A HN 0.181 nan 8.150 nan 0.000 0.489 368 P HA 0.070 nan 4.420 nan 0.000 0.271 368 P C -0.756 176.532 177.300 -0.020 0.000 1.218 368 P CA -0.071 63.018 63.100 -0.018 0.000 0.780 368 P CB 0.588 32.276 31.700 -0.019 0.000 0.901 369 Q N 2.026 121.820 119.800 -0.010 0.000 2.261 369 Q HA 0.479 5.257 4.340 0.730 0.000 0.252 369 Q C -1.081 174.905 176.000 -0.023 0.000 0.915 369 Q CA -0.508 55.289 55.803 -0.010 0.000 0.915 369 Q CB 0.525 29.270 28.738 0.012 0.000 1.204 369 Q HN 0.457 nan 8.270 nan 0.000 0.421 370 L N 2.916 124.114 121.223 -0.042 0.000 2.401 370 L HA 0.374 5.152 4.340 0.730 0.000 0.266 370 L C -0.527 176.286 176.870 -0.095 0.000 0.991 370 L CA -1.177 53.627 54.840 -0.060 0.000 0.818 370 L CB 2.218 44.236 42.059 -0.068 0.000 1.321 370 L HN 0.615 nan 8.230 nan 0.000 0.413 371 Q N 0.993 120.732 119.800 -0.102 0.000 2.392 371 Q HA 0.024 4.802 4.340 0.730 0.000 0.262 371 Q C 0.975 176.833 176.000 -0.236 0.000 1.003 371 Q CA 0.115 55.822 55.803 -0.160 0.000 0.888 371 Q CB 1.817 30.488 28.738 -0.112 0.000 1.260 371 Q HN 0.552 nan 8.270 nan 0.000 0.435 372 V N 3.206 122.869 119.914 -0.418 0.000 2.392 372 V HA -0.317 4.240 4.120 0.730 0.000 0.249 372 V C 1.540 177.466 176.094 -0.280 0.000 1.059 372 V CA 2.310 64.339 62.300 -0.450 0.000 1.051 372 V CB -0.030 31.306 31.823 -0.812 0.000 0.658 372 V HN 0.783 nan 8.190 nan 0.000 0.455 373 E N -0.455 119.619 120.200 -0.209 0.000 2.153 373 E HA -0.196 4.591 4.350 0.730 0.000 0.194 373 E C 2.272 178.820 176.600 -0.085 0.000 0.988 373 E CA 1.263 57.592 56.400 -0.119 0.000 0.811 373 E CB -0.119 29.534 29.700 -0.078 0.000 0.746 373 E HN 0.586 nan 8.360 nan 0.000 0.466 374 K N 0.060 120.405 120.400 -0.091 0.000 2.155 374 K HA -0.050 4.708 4.320 0.730 0.000 0.203 374 K C 2.062 178.633 176.600 -0.048 0.000 1.052 374 K CA 0.856 57.109 56.287 -0.057 0.000 0.948 374 K CB 0.097 32.565 32.500 -0.055 0.000 0.728 374 K HN 0.012 nan 8.250 nan 0.000 0.448 375 V N 1.236 121.093 119.914 -0.096 0.000 2.358 375 V HA -0.201 4.356 4.120 0.730 0.000 0.246 375 V C 2.350 178.424 176.094 -0.034 0.000 1.047 375 V CA 1.487 63.734 62.300 -0.089 0.000 1.035 375 V CB -0.435 31.266 31.823 -0.204 0.000 0.658 375 V HN 0.270 nan 8.190 nan 0.000 0.452 376 R N 0.521 120.947 120.500 -0.124 0.000 2.103 376 R HA -0.180 4.598 4.340 0.730 0.000 0.242 376 R C 2.182 178.593 176.300 0.186 0.000 1.142 376 R CA 2.091 58.191 56.100 0.000 0.000 0.960 376 R CB -0.414 29.849 30.300 -0.062 0.000 0.858 376 R HN 0.702 nan 8.270 nan 0.000 0.439 377 T N -2.231 112.372 114.554 0.082 0.000 3.169 377 T HA 0.081 4.868 4.350 0.730 0.000 0.250 377 T C 0.302 175.043 174.700 0.069 0.000 1.111 377 T CA 0.132 62.274 62.100 0.071 0.000 1.010 377 T CB -0.044 68.841 68.868 0.029 0.000 0.984 377 T HN 0.276 nan 8.240 nan 0.000 0.537 378 N N 1.834 120.595 118.700 0.101 0.000 2.758 378 N HA -0.120 5.057 4.740 0.730 0.000 0.248 378 N C -1.286 174.242 175.510 0.031 0.000 1.076 378 N CA 0.582 53.676 53.050 0.074 0.000 0.696 378 N CB -1.460 37.058 38.487 0.052 0.000 0.979 378 N HN 0.627 nan 8.380 nan 0.000 0.550 379 D N 0.714 121.125 120.400 0.019 0.000 2.312 379 D HA 0.264 5.342 4.640 0.730 0.000 0.248 379 D C 0.681 176.980 176.300 -0.002 0.000 1.086 379 D CA -0.148 53.854 54.000 0.003 0.000 0.948 379 D CB 0.527 41.324 40.800 -0.006 0.000 1.162 379 D HN 0.115 nan 8.370 nan 0.000 0.446 380 R N 1.274 121.771 120.500 -0.006 0.000 3.264 380 R HA -0.198 4.580 4.340 0.730 0.000 0.251 380 R C 0.602 176.896 176.300 -0.009 0.000 0.971 380 R CA 0.321 56.415 56.100 -0.010 0.000 0.658 380 R CB -1.828 28.463 30.300 -0.014 0.000 1.095 380 R HN 0.572 nan 8.270 nan 0.000 0.443 381 K N 1.128 121.524 120.400 -0.006 0.000 2.360 381 K HA -0.143 4.614 4.320 0.730 0.000 0.201 381 K C 1.837 178.429 176.600 -0.012 0.000 1.046 381 K CA 1.349 57.632 56.287 -0.007 0.000 0.945 381 K CB 0.093 32.590 32.500 -0.006 0.000 0.750 381 K HN 0.503 nan 8.250 nan 0.000 0.464 382 E N 1.262 121.455 120.200 -0.012 0.000 2.265 382 E HA -0.174 4.613 4.350 0.730 0.000 0.196 382 E C 0.214 176.804 176.600 -0.017 0.000 0.996 382 E CA 0.727 57.118 56.400 -0.014 0.000 0.832 382 E CB -0.226 29.466 29.700 -0.012 0.000 0.756 382 E HN 0.312 nan 8.360 nan 0.000 0.491 383 L N 1.915 123.127 121.223 -0.019 0.000 2.302 383 L HA 0.304 5.082 4.340 0.730 0.000 0.285 383 L C 1.402 178.255 176.870 -0.029 0.000 1.090 383 L CA -0.139 54.687 54.840 -0.024 0.000 0.866 383 L CB 1.141 43.185 42.059 -0.026 0.000 1.244 383 L HN 0.052 nan 8.230 nan 0.000 0.435 384 G N 2.419 111.201 108.800 -0.030 0.000 2.744 384 G HA2 -0.083 4.315 3.960 0.730 0.000 0.211 384 G HA3 -0.083 4.315 3.960 0.730 0.000 0.211 384 G C 0.441 175.309 174.900 -0.053 0.000 1.143 384 G CA 0.143 45.222 45.100 -0.036 0.000 0.788 384 G HN 0.625 nan 8.290 nan 0.000 0.534 385 E N -0.241 119.927 120.200 -0.054 0.000 2.287 385 E HA 0.444 5.232 4.350 0.730 0.000 0.274 385 E C -0.948 175.616 176.600 -0.060 0.000 0.896 385 E CA -0.742 55.614 56.400 -0.073 0.000 0.788 385 E CB 2.152 31.832 29.700 -0.033 0.000 1.244 385 E HN 0.088 nan 8.360 nan 0.000 0.408 386 V N 1.104 120.962 119.914 -0.093 0.000 3.160 386 V HA 0.739 5.297 4.120 0.730 0.000 0.310 386 V C -1.028 175.032 176.094 -0.056 0.000 1.181 386 V CA -1.132 61.128 62.300 -0.066 0.000 1.047 386 V CB 1.981 33.759 31.823 -0.076 0.000 1.068 386 V HN 0.715 nan 8.190 nan 0.000 0.441 387 R N 0.751 121.229 120.500 -0.037 0.000 2.534 387 R HA 0.818 5.596 4.340 0.730 0.000 0.301 387 R C -1.935 174.356 176.300 -0.015 0.000 0.961 387 R CA -0.525 55.563 56.100 -0.019 0.000 0.871 387 R CB 2.173 32.439 30.300 -0.057 0.000 1.170 387 R HN 0.761 nan 8.270 nan 0.000 0.446 388 V N 4.772 124.701 119.914 0.025 0.000 2.357 388 V HA 0.247 4.805 4.120 0.730 0.000 0.284 388 V C -0.299 175.897 176.094 0.170 0.000 1.018 388 V CA -0.594 61.727 62.300 0.035 0.000 0.841 388 V CB 1.402 33.223 31.823 -0.003 0.000 0.991 388 V HN 0.759 nan 8.190 nan 0.000 0.437 389 Q N 4.594 124.497 119.800 0.171 0.000 2.256 389 Q HA 0.502 5.279 4.340 0.730 0.000 0.254 389 Q C -1.374 174.895 176.000 0.448 0.000 0.916 389 Q CA -0.611 55.326 55.803 0.223 0.000 0.932 389 Q CB 1.375 30.198 28.738 0.143 0.000 1.207 389 Q HN 0.796 nan 8.270 nan 0.000 0.426 390 Y N 0.388 120.932 120.300 0.407 0.000 2.487 390 Y HA 0.612 5.600 4.550 0.730 0.000 0.337 390 Y C 0.333 176.404 175.900 0.286 0.000 1.076 390 Y CA -0.501 57.811 58.100 0.353 0.000 1.115 390 Y CB 1.593 40.254 38.460 0.336 0.000 1.235 390 Y HN 0.575 nan 8.280 nan 0.000 0.468 391 T N -1.741 113.030 114.554 0.361 0.000 3.004 391 T HA 0.626 5.413 4.350 0.730 0.000 0.266 391 T C 0.436 175.332 174.700 0.328 0.000 0.986 391 T CA 0.209 62.472 62.100 0.272 0.000 0.902 391 T CB 0.025 68.994 68.868 0.168 0.000 1.118 391 T HN 1.166 nan 8.240 nan 0.000 0.522 392 G N 1.111 110.087 108.800 0.293 0.000 2.645 392 G HA2 0.466 4.864 3.960 0.730 0.000 0.292 392 G HA3 0.466 4.864 3.960 0.730 0.000 0.292 392 G C 0.347 174.938 174.900 -0.514 0.000 1.415 392 G CA -0.520 44.580 45.100 -0.001 0.000 0.785 392 G HN 0.179 nan 8.290 nan 0.000 0.483 393 R N -0.503 119.205 120.500 -1.319 0.000 2.081 393 R HA -0.053 4.725 4.340 0.730 0.000 0.235 393 R C 0.964 176.962 176.300 -0.503 0.000 1.131 393 R CA 1.875 57.156 56.100 -1.365 0.000 0.960 393 R CB -0.381 29.062 30.300 -1.428 0.000 0.856 393 R HN 0.365 nan 8.270 nan 0.000 0.436 394 D N 1.451 121.616 120.400 -0.391 0.000 2.117 394 D HA -0.117 4.961 4.640 0.730 0.000 0.198 394 D C 2.217 178.333 176.300 -0.307 0.000 0.982 394 D CA 2.016 55.857 54.000 -0.266 0.000 0.828 394 D CB -0.131 40.546 40.800 -0.205 0.000 0.967 394 D HN 0.453 nan 8.370 nan 0.000 0.464 395 S N 0.033 115.517 115.700 -0.360 0.000 2.406 395 S HA -0.136 4.772 4.470 0.730 0.000 0.228 395 S C 2.011 176.169 174.600 -0.738 0.000 1.020 395 S CA 0.219 58.000 58.200 -0.697 0.000 0.965 395 S CB -0.745 62.076 63.200 -0.631 0.000 0.798 395 S HN 0.251 nan 8.310 nan 0.000 0.488 396 F N 2.990 122.665 119.950 -0.458 0.000 2.102 396 F HA 0.031 4.996 4.527 0.729 0.000 0.298 396 F C 2.197 177.818 175.800 -0.298 0.000 1.105 396 F CA 1.527 59.244 58.000 -0.471 0.000 1.239 396 F CB -0.365 38.311 39.000 -0.540 0.000 0.991 396 F HN 0.051 nan 8.300 nan 0.000 0.474 397 K N 0.273 120.447 120.400 -0.377 0.000 2.057 397 K HA -0.123 4.635 4.320 0.730 0.000 0.207 397 K C 2.333 178.738 176.600 -0.325 0.000 1.049 397 K CA 1.211 57.288 56.287 -0.351 0.000 0.931 397 K CB -0.623 31.801 32.500 -0.128 0.000 0.714 397 K HN 0.377 nan 8.250 nan 0.000 0.440 398 A N 1.167 123.817 122.820 -0.283 0.000 1.877 398 A HA -0.120 4.638 4.320 0.730 0.000 0.216 398 A C 2.018 179.612 177.584 0.016 0.000 1.186 398 A CA 1.225 53.178 52.037 -0.141 0.000 0.620 398 A CB -0.807 18.115 19.000 -0.131 0.000 0.822 398 A HN 0.242 nan 8.150 nan 0.000 0.443 399 F N -0.208 119.621 119.950 -0.202 0.000 2.163 399 F HA -0.106 4.858 4.527 0.729 0.000 0.297 399 F C 2.941 178.576 175.800 -0.274 0.000 1.094 399 F CA 0.301 58.192 58.000 -0.181 0.000 1.290 399 F CB -0.202 38.746 39.000 -0.088 0.000 1.017 399 F HN 0.324 nan 8.300 nan 0.000 0.483 400 A N 0.638 123.281 122.820 -0.294 0.000 1.883 400 A HA -0.262 4.496 4.320 0.730 0.000 0.217 400 A C 2.142 179.566 177.584 -0.266 0.000 1.186 400 A CA 2.003 53.790 52.037 -0.416 0.000 0.624 400 A CB -0.777 17.759 19.000 -0.774 0.000 0.822 400 A HN 0.327 nan 8.150 nan 0.000 0.444 401 K N -0.325 119.948 120.400 -0.210 0.000 2.026 401 K HA -0.100 4.658 4.320 0.730 0.000 0.208 401 K C 2.115 178.663 176.600 -0.085 0.000 1.048 401 K CA 1.327 57.537 56.287 -0.128 0.000 0.929 401 K CB -0.372 32.069 32.500 -0.099 0.000 0.713 401 K HN 0.349 nan 8.250 nan 0.000 0.439 402 A N 0.968 123.750 122.820 -0.064 0.000 1.978 402 A HA -0.098 4.660 4.320 0.730 0.000 0.220 402 A C 1.836 179.358 177.584 -0.103 0.000 1.170 402 A CA 1.268 53.271 52.037 -0.057 0.000 0.636 402 A CB -0.362 18.612 19.000 -0.044 0.000 0.810 402 A HN 0.369 nan 8.150 nan 0.000 0.448 403 L N -1.448 119.675 121.223 -0.166 0.000 2.667 403 L HA 0.265 5.043 4.340 0.730 0.000 0.232 403 L C 1.436 178.287 176.870 -0.032 0.000 1.138 403 L CA 0.365 55.056 54.840 -0.249 0.000 0.921 403 L CB -0.128 41.738 42.059 -0.322 0.000 1.180 403 L HN 0.544 nan 8.230 nan 0.000 0.487 404 G N 0.882 109.647 108.800 -0.058 0.000 2.176 404 G HA2 -0.238 4.160 3.960 0.730 0.000 0.252 404 G HA3 -0.238 4.160 3.960 0.730 0.000 0.252 404 G C 0.079 174.880 174.900 -0.166 0.000 1.024 404 G CA 0.176 45.243 45.100 -0.054 0.000 0.755 404 G HN 0.143 nan 8.290 nan 0.000 0.507 405 V N 1.932 121.664 119.914 -0.303 0.000 2.716 405 V HA 0.568 5.125 4.120 0.730 0.000 0.304 405 V C 1.192 177.142 176.094 -0.240 0.000 1.053 405 V CA -1.060 61.000 62.300 -0.401 0.000 0.984 405 V CB 1.627 33.053 31.823 -0.661 0.000 1.021 405 V HN 0.329 nan 8.190 nan 0.000 0.467 406 M N 3.616 123.110 119.600 -0.176 0.000 2.269 406 M HA 0.082 5.000 4.480 0.730 0.000 0.350 406 M C 0.616 176.872 176.300 -0.074 0.000 1.429 406 M CA 0.216 55.454 55.300 -0.104 0.000 1.063 406 M CB -0.243 32.299 32.600 -0.097 0.000 1.841 406 M HN 0.915 nan 8.290 nan 0.000 0.455 407 D N 0.207 120.577 120.400 -0.049 0.000 2.398 407 D HA 0.002 5.080 4.640 0.730 0.000 0.210 407 D C 0.049 176.453 176.300 0.173 0.000 1.094 407 D CA -0.251 53.758 54.000 0.015 0.000 0.839 407 D CB 0.157 40.883 40.800 -0.123 0.000 0.963 407 D HN 0.544 nan 8.370 nan 0.000 0.506 408 D N 0.924 121.374 120.400 0.084 0.000 2.339 408 D HA 0.202 5.279 4.640 0.730 0.000 0.245 408 D C -0.216 176.152 176.300 0.113 0.000 1.115 408 D CA -0.272 53.782 54.000 0.090 0.000 0.917 408 D CB 1.656 42.485 40.800 0.047 0.000 1.192 408 D HN 0.102 nan 8.370 nan 0.000 0.428 409 L N 0.435 121.732 121.223 0.124 0.000 2.381 409 L HA 0.393 5.170 4.340 0.730 0.000 0.268 409 L C 0.009 176.960 176.870 0.134 0.000 0.997 409 L CA -0.896 54.023 54.840 0.131 0.000 0.818 409 L CB 2.162 44.291 42.059 0.116 0.000 1.310 409 L HN 0.145 nan 8.230 nan 0.000 0.416 410 K N 1.437 121.944 120.400 0.179 0.000 2.358 410 K HA 0.430 5.188 4.320 0.730 0.000 0.260 410 K C -0.027 176.545 176.600 -0.048 0.000 0.956 410 K CA -0.456 55.862 56.287 0.052 0.000 0.834 410 K CB 1.753 34.258 32.500 0.007 0.000 1.102 410 K HN 0.615 nan 8.250 nan 0.000 0.431 411 S N 1.511 117.175 115.700 -0.059 0.000 3.581 411 S HA -0.227 4.681 4.470 0.730 0.000 0.354 411 S C 0.976 175.531 174.600 -0.074 0.000 1.059 411 S CA 1.214 59.367 58.200 -0.078 0.000 1.060 411 S CB -1.411 61.711 63.200 -0.131 0.000 0.908 411 S HN 1.083 nan 8.310 nan 0.000 0.475 412 G N -1.902 106.888 108.800 -0.016 0.000 2.179 412 G HA2 -0.287 4.110 3.960 0.730 0.000 0.260 412 G HA3 -0.287 4.110 3.960 0.730 0.000 0.260 412 G C 0.066 174.898 174.900 -0.115 0.000 0.977 412 G CA 0.043 45.142 45.100 -0.002 0.000 0.641 412 G HN 1.267 nan 8.290 nan 0.000 0.533 413 V N 2.817 122.595 119.914 -0.226 0.000 2.394 413 V HA 0.543 5.101 4.120 0.730 0.000 0.282 413 V C -1.444 174.642 176.094 -0.013 0.000 1.031 413 V CA -1.607 60.461 62.300 -0.387 0.000 0.881 413 V CB 1.740 33.268 31.823 -0.493 0.000 0.982 413 V HN 0.188 nan 8.190 nan 0.000 0.451 414 P HA 0.271 nan 4.420 nan 0.000 0.276 414 P C -0.520 176.691 177.300 -0.148 0.000 1.244 414 P CA -0.725 62.325 63.100 -0.083 0.000 0.801 414 P CB 0.704 32.301 31.700 -0.173 0.000 1.006 415 R N 1.723 121.961 120.500 -0.437 0.000 2.538 415 R HA 0.160 4.938 4.340 0.730 0.000 0.282 415 R C 1.068 177.192 176.300 -0.294 0.000 1.009 415 R CA 0.770 56.356 56.100 -0.858 0.000 1.063 415 R CB -0.892 29.050 30.300 -0.597 0.000 0.945 415 R HN 0.773 nan 8.270 nan 0.000 0.414 416 A N 1.606 124.325 122.820 -0.170 0.000 2.829 416 A HA -0.187 4.571 4.320 0.730 0.000 0.267 416 A C 0.908 178.572 177.584 0.133 0.000 1.370 416 A CA 1.318 53.382 52.037 0.045 0.000 0.900 416 A CB -2.009 16.983 19.000 -0.013 0.000 1.044 416 A HN 0.899 nan 8.150 nan 0.000 0.691 417 G N -2.009 106.888 108.800 0.163 0.000 2.467 417 G HA2 0.467 4.865 3.960 0.730 0.000 0.257 417 G HA3 0.467 4.865 3.960 0.730 0.000 0.257 417 G C -0.673 174.420 174.900 0.322 0.000 1.227 417 G CA 0.309 45.543 45.100 0.223 0.000 0.835 417 G HN 1.248 nan 8.290 nan 0.000 0.556 418 Y N 1.249 121.645 120.300 0.160 0.000 2.331 418 Y HA 0.406 5.394 4.550 0.730 0.000 0.326 418 Y C 0.846 176.720 175.900 -0.043 0.000 1.020 418 Y CA -1.067 57.115 58.100 0.137 0.000 1.136 418 Y CB 1.096 39.669 38.460 0.190 0.000 1.157 418 Y HN 0.808 nan 8.280 nan 0.000 0.444 419 R N 4.124 124.139 120.500 -0.809 0.000 3.416 419 R HA -0.239 4.538 4.340 0.730 0.000 0.263 419 R C 1.044 176.363 176.300 -1.635 0.000 1.053 419 R CA 1.144 56.283 56.100 -1.601 0.000 0.705 419 R CB -1.762 27.960 30.300 -0.963 0.000 1.124 419 R HN 1.435 nan 8.270 nan 0.000 0.444 420 G N -0.468 107.804 108.800 -0.880 0.000 2.184 420 G HA2 -0.335 4.063 3.960 0.730 0.000 0.264 420 G HA3 -0.335 4.063 3.960 0.730 0.000 0.264 420 G C 0.294 175.236 174.900 0.069 0.000 0.975 420 G CA 0.493 45.406 45.100 -0.313 0.000 0.642 420 G HN 0.436 nan 8.290 nan 0.000 0.536 421 I N 1.181 121.785 120.570 0.056 0.000 2.315 421 I HA 0.457 5.064 4.170 0.730 0.000 0.291 421 I C 0.286 176.608 176.117 0.341 0.000 1.006 421 I CA -0.942 60.502 61.300 0.240 0.000 1.265 421 I CB 1.769 39.894 38.000 0.207 0.000 1.387 421 I HN -0.121 nan 8.210 nan 0.000 0.475 422 V N 5.488 125.648 119.914 0.411 0.000 2.370 422 V HA 0.357 4.915 4.120 0.730 0.000 0.283 422 V C 0.157 176.546 176.094 0.492 0.000 1.023 422 V CA -0.350 62.189 62.300 0.398 0.000 0.857 422 V CB 1.493 33.547 31.823 0.386 0.000 0.985 422 V HN 0.728 nan 8.190 nan 0.000 0.443 423 T N 6.666 121.455 114.554 0.391 0.000 2.797 423 T HA 0.841 5.629 4.350 0.730 0.000 0.279 423 T C -0.616 174.231 174.700 0.246 0.000 0.991 423 T CA -0.189 62.078 62.100 0.280 0.000 0.979 423 T CB 0.874 69.979 68.868 0.396 0.000 0.943 423 T HN 0.613 nan 8.240 nan 0.000 0.444 424 F N 0.868 120.797 119.950 -0.034 0.000 2.877 424 F HA 0.771 5.736 4.527 0.729 0.000 0.319 424 F C -2.305 173.495 175.800 -0.001 0.000 1.174 424 F CA -1.661 56.327 58.000 -0.020 0.000 0.903 424 F CB 0.735 39.736 39.000 0.001 0.000 1.357 424 F HN 0.351 nan 8.300 nan 0.000 0.472 425 L N 1.832 123.143 121.223 0.148 0.000 2.322 425 L HA 0.690 5.468 4.340 0.730 0.000 0.279 425 L C -1.524 175.494 176.870 0.247 0.000 1.036 425 L CA -0.593 54.282 54.840 0.058 0.000 0.807 425 L CB 1.602 43.689 42.059 0.047 0.000 1.226 425 L HN 0.655 nan 8.230 nan 0.000 0.433 426 F N 4.096 124.044 119.950 -0.003 0.000 2.579 426 F HA 0.455 5.420 4.527 0.729 0.000 0.325 426 F C 0.287 176.089 175.800 0.004 0.000 1.162 426 F CA -0.658 57.386 58.000 0.072 0.000 0.946 426 F CB 0.699 39.775 39.000 0.128 0.000 1.211 426 F HN 0.549 nan 8.300 nan 0.000 0.447 427 R N 4.097 124.311 120.500 -0.477 0.000 3.416 427 R HA -0.215 4.562 4.340 0.730 0.000 0.263 427 R C 1.039 177.266 176.300 -0.122 0.000 1.053 427 R CA 0.927 56.832 56.100 -0.325 0.000 0.705 427 R CB -1.904 28.184 30.300 -0.353 0.000 1.124 427 R HN 1.486 nan 8.270 nan 0.000 0.444 428 G N -0.143 108.606 108.800 -0.086 0.000 2.205 428 G HA2 -0.417 3.981 3.960 0.730 0.000 0.261 428 G HA3 -0.417 3.981 3.960 0.730 0.000 0.261 428 G C 0.142 175.023 174.900 -0.032 0.000 0.980 428 G CA 0.640 45.712 45.100 -0.048 0.000 0.632 428 G HN 0.579 nan 8.290 nan 0.000 0.533 429 R N -0.044 120.444 120.500 -0.020 0.000 2.474 429 R HA 0.702 5.480 4.340 0.730 0.000 0.295 429 R C 0.324 176.569 176.300 -0.092 0.000 0.980 429 R CA -0.937 55.142 56.100 -0.035 0.000 0.934 429 R CB 0.596 30.893 30.300 -0.004 0.000 1.101 429 R HN 0.128 nan 8.270 nan 0.000 0.469 430 R N 3.074 123.491 120.500 -0.139 0.000 2.298 430 R HA 0.279 5.057 4.340 0.730 0.000 0.310 430 R C -1.512 174.531 176.300 -0.427 0.000 1.068 430 R CA -0.101 55.846 56.100 -0.256 0.000 0.957 430 R CB 0.873 31.056 30.300 -0.195 0.000 1.003 430 R HN 0.402 nan 8.270 nan 0.000 0.454 431 V N 5.563 125.061 119.914 -0.693 0.000 2.656 431 V HA 0.367 4.924 4.120 0.730 0.000 0.307 431 V C -0.645 174.920 176.094 -0.882 0.000 1.051 431 V CA -0.851 60.982 62.300 -0.778 0.000 0.893 431 V CB 1.953 33.218 31.823 -0.931 0.000 0.999 431 V HN 0.775 nan 8.190 nan 0.000 0.426 432 H N 4.523 123.442 119.070 -0.252 0.000 2.638 432 H HA 0.380 5.373 4.556 0.729 0.000 0.317 432 H C -0.701 174.649 175.328 0.038 0.000 1.006 432 H CA -0.674 55.321 56.048 -0.088 0.000 1.222 432 H CB 2.035 31.709 29.762 -0.148 0.000 1.419 432 H HN 0.450 nan 8.280 nan 0.000 0.489 433 L N 3.715 125.149 121.223 0.352 0.000 2.295 433 L HA 0.509 5.287 4.340 0.730 0.000 0.288 433 L C -0.351 176.840 176.870 0.536 0.000 1.079 433 L CA -0.195 54.931 54.840 0.477 0.000 0.830 433 L CB -0.193 42.215 42.059 0.582 0.000 1.200 433 L HN 0.683 nan 8.230 nan 0.000 0.438 434 A N 7.388 130.432 122.820 0.374 0.000 2.454 434 A HA 0.973 5.731 4.320 0.730 0.000 0.302 434 A C -2.898 174.491 177.584 -0.326 0.000 1.079 434 A CA -1.337 50.765 52.037 0.109 0.000 0.731 434 A CB 1.666 20.621 19.000 -0.075 0.000 1.299 434 A HN 0.544 nan 8.150 nan 0.000 0.413 435 P HA 0.495 nan 4.420 nan 0.000 0.284 435 P C -2.822 174.461 177.300 -0.028 0.000 1.292 435 P CA -1.790 60.980 63.100 -0.550 0.000 0.800 435 P CB -0.183 31.369 31.700 -0.246 0.000 1.188 436 P HA 0.138 nan 4.420 nan 0.000 0.272 436 P C 0.913 178.185 177.300 -0.048 0.000 1.223 436 P CA 0.079 63.204 63.100 0.041 0.000 0.784 436 P CB 0.145 31.857 31.700 0.021 0.000 0.923 437 Q N 0.789 120.372 119.800 -0.361 0.000 2.500 437 Q HA -0.106 4.672 4.340 0.730 0.000 0.213 437 Q C 0.909 176.758 176.000 -0.252 0.000 0.974 437 Q CA 1.268 56.655 55.803 -0.693 0.000 0.918 437 Q CB -0.447 27.612 28.738 -1.131 0.000 0.980 437 Q HN 0.537 nan 8.270 nan 0.000 0.505 438 T N -2.877 111.604 114.554 -0.122 0.000 3.160 438 T HA -0.082 4.706 4.350 0.730 0.000 0.257 438 T C 0.109 174.794 174.700 -0.025 0.000 1.147 438 T CA -0.485 61.572 62.100 -0.071 0.000 1.064 438 T CB -0.390 68.441 68.868 -0.061 0.000 0.949 438 T HN 0.370 nan 8.240 nan 0.000 0.526 439 W N 2.774 123.972 121.300 -0.170 0.000 2.391 439 W HA 0.223 5.321 4.660 0.730 0.000 0.339 439 W C -0.201 176.201 176.519 -0.195 0.000 1.252 439 W CA 0.360 57.596 57.345 -0.181 0.000 1.304 439 W CB 0.261 29.612 29.460 -0.182 0.000 1.179 439 W HN 0.123 nan 8.180 nan 0.000 0.567 440 D N 4.449 124.288 120.400 -0.935 0.000 3.118 440 D HA 0.363 5.441 4.640 0.730 0.000 0.286 440 D C -0.218 175.358 176.300 -1.207 0.000 1.255 440 D CA 0.664 54.155 54.000 -0.849 0.000 0.748 440 D CB -0.175 40.373 40.800 -0.419 0.000 1.332 440 D HN 0.758 nan 8.370 nan 0.000 0.575 441 G N 0.647 108.074 108.800 -2.289 0.000 2.539 441 G HA2 -0.051 4.346 3.960 0.730 0.000 0.686 441 G HA3 -0.051 4.346 3.960 0.730 0.000 0.686 441 G C -1.163 173.007 174.900 -1.216 0.000 1.258 441 G CA -1.143 43.094 45.100 -1.438 0.000 0.846 441 G HN 0.090 nan 8.290 nan 0.000 0.647 442 Y N 0.455 120.535 120.300 -0.366 0.000 2.301 442 Y HA 0.519 5.507 4.550 0.730 0.000 0.325 442 Y C 0.589 176.313 175.900 -0.294 0.000 1.203 442 Y CA -0.057 57.906 58.100 -0.230 0.000 1.255 442 Y CB 1.603 40.027 38.460 -0.059 0.000 1.232 442 Y HN 0.527 nan 8.280 nan 0.000 0.501 443 D N 4.398 124.677 120.400 -0.202 0.000 2.414 443 D HA 0.195 5.273 4.640 0.730 0.000 0.232 443 D C -1.881 174.394 176.300 -0.040 0.000 1.070 443 D CA -2.681 51.226 54.000 -0.154 0.000 0.839 443 D CB 1.649 42.327 40.800 -0.204 0.000 1.079 443 D HN 0.223 nan 8.370 nan 0.000 0.521 444 P HA -0.136 nan 4.420 nan 0.000 0.225 444 P C 0.956 178.309 177.300 0.089 0.000 1.148 444 P CA 0.609 63.725 63.100 0.026 0.000 0.779 444 P CB 0.173 31.867 31.700 -0.010 0.000 0.780 445 S N -3.013 112.771 115.700 0.141 0.000 2.561 445 S HA -0.065 4.842 4.470 0.730 0.000 0.225 445 S C 0.404 175.173 174.600 0.281 0.000 0.977 445 S CA -0.439 57.864 58.200 0.173 0.000 0.926 445 S CB -0.998 62.293 63.200 0.152 0.000 0.769 445 S HN 0.028 nan 8.310 nan 0.000 0.533 446 W N 4.321 125.627 121.300 0.010 0.000 2.497 446 W HA 0.437 5.534 4.660 0.729 0.000 0.354 446 W C 0.832 177.352 176.519 0.001 0.000 1.111 446 W CA -0.751 56.601 57.345 0.012 0.000 1.510 446 W CB -0.617 28.852 29.460 0.015 0.000 1.466 446 W HN 0.265 nan 8.180 nan 0.000 0.409 447 T N 0.000 114.647 114.554 0.155 0.000 3.816 447 T HA 0.000 4.788 4.350 0.730 0.000 0.228 447 T CA 0.000 62.153 62.100 0.089 0.000 1.349 447 T CB 0.000 68.895 68.868 0.045 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658