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 1uw6_1_T DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.365 176.600 -0.392 0.000 1.382 0 E CA 0.000 56.236 56.400 -0.273 0.000 0.976 0 E CB 0.000 29.627 29.700 -0.123 0.000 0.812 1 F N 2.538 122.528 119.950 0.067 0.000 2.458 1 F HA 0.414 4.941 4.527 0.000 0.000 0.330 1 F C 0.725 176.518 175.800 -0.011 0.000 1.082 1 F CA -0.685 57.318 58.000 0.005 0.000 0.995 1 F CB 1.043 40.015 39.000 -0.046 0.000 1.170 1 F HN 0.347 nan 8.300 nan 0.000 0.478 2 D N 0.415 120.905 120.400 0.150 0.000 2.478 2 D HA 0.339 4.979 4.640 0.000 0.000 0.263 2 D C 0.944 177.248 176.300 0.006 0.000 1.153 2 D CA -0.671 53.369 54.000 0.067 0.000 1.038 2 D CB 0.613 41.433 40.800 0.033 0.000 1.120 2 D HN 0.426 nan 8.370 nan 0.000 0.564 3 R N -0.453 120.035 120.500 -0.019 0.000 2.091 3 R HA -0.112 4.228 4.340 0.000 0.000 0.238 3 R C 2.142 178.392 176.300 -0.084 0.000 1.136 3 R CA 1.886 57.944 56.100 -0.071 0.000 0.959 3 R CB -0.644 29.631 30.300 -0.040 0.000 0.856 3 R HN 0.597 nan 8.270 nan 0.000 0.437 4 A N 1.475 124.268 122.820 -0.045 0.000 1.892 4 A HA -0.239 4.081 4.320 0.000 0.000 0.218 4 A C 1.587 179.156 177.584 -0.025 0.000 1.188 4 A CA 2.047 54.062 52.037 -0.036 0.000 0.631 4 A CB -0.529 18.449 19.000 -0.036 0.000 0.822 4 A HN 0.231 nan 8.150 nan 0.000 0.447 5 D N 0.007 120.395 120.400 -0.020 0.000 2.097 5 D HA -0.137 4.503 4.640 0.000 0.000 0.195 5 D C 1.888 178.115 176.300 -0.123 0.000 0.989 5 D CA 1.425 55.430 54.000 0.007 0.000 0.827 5 D CB -0.442 40.427 40.800 0.114 0.000 0.966 5 D HN 0.546 nan 8.370 nan 0.000 0.456 6 I N 0.529 120.924 120.570 -0.292 0.000 2.163 6 I HA -0.250 3.920 4.170 0.000 0.000 0.243 6 I C 2.451 178.332 176.117 -0.394 0.000 1.085 6 I CA 0.834 61.777 61.300 -0.596 0.000 1.347 6 I CB -0.160 37.266 38.000 -0.957 0.000 1.044 6 I HN -0.047 nan 8.210 nan 0.000 0.408 7 L N -1.014 120.069 121.223 -0.233 0.000 2.109 7 L HA -0.208 4.132 4.340 0.000 0.000 0.207 7 L C 2.605 179.442 176.870 -0.054 0.000 1.086 7 L CA 1.043 55.802 54.840 -0.136 0.000 0.760 7 L CB -0.632 41.376 42.059 -0.085 0.000 0.910 7 L HN 0.223 nan 8.230 nan 0.000 0.437 8 Y N 1.410 121.629 120.300 -0.134 0.000 2.097 8 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 8 Y C 2.474 178.311 175.900 -0.104 0.000 1.152 8 Y CA 1.806 59.848 58.100 -0.097 0.000 1.136 8 Y CB -0.263 38.150 38.460 -0.078 0.000 0.975 8 Y HN 0.210 nan 8.280 nan 0.000 0.498 9 N N 0.556 119.171 118.700 -0.141 0.000 2.104 9 N HA -0.200 4.540 4.740 0.000 0.000 0.190 9 N C 1.991 177.371 175.510 -0.217 0.000 1.024 9 N CA 1.980 54.891 53.050 -0.231 0.000 0.853 9 N CB -0.543 37.818 38.487 -0.211 0.000 1.008 9 N HN 0.469 nan 8.380 nan 0.000 0.424 10 I N 0.658 121.120 120.570 -0.181 0.000 2.179 10 I HA -0.213 3.957 4.170 0.000 0.000 0.242 10 I C 2.636 178.686 176.117 -0.112 0.000 1.088 10 I CA 0.860 62.091 61.300 -0.115 0.000 1.357 10 I CB -0.129 37.818 38.000 -0.090 0.000 1.051 10 I HN 0.100 nan 8.210 nan 0.000 0.409 11 R N 0.432 120.848 120.500 -0.140 0.000 2.073 11 R HA -0.193 4.147 4.340 0.000 0.000 0.234 11 R C 2.367 178.568 176.300 -0.164 0.000 1.134 11 R CA 1.402 57.426 56.100 -0.126 0.000 0.952 11 R CB -0.051 30.187 30.300 -0.104 0.000 0.850 11 R HN 0.324 nan 8.270 nan 0.000 0.433 12 Q N -0.741 118.885 119.800 -0.290 0.000 2.170 12 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 12 Q C 1.730 177.631 176.000 -0.165 0.000 0.976 12 Q CA 2.041 57.673 55.803 -0.286 0.000 0.858 12 Q CB -0.014 28.425 28.738 -0.499 0.000 0.907 12 Q HN 0.524 nan 8.270 nan 0.000 0.433 13 T N -3.572 110.901 114.554 -0.135 0.000 3.040 13 T HA 0.171 4.521 4.350 0.000 0.000 0.266 13 T C 0.650 175.327 174.700 -0.038 0.000 1.005 13 T CA 0.037 62.090 62.100 -0.078 0.000 0.906 13 T CB 0.134 68.958 68.868 -0.072 0.000 1.082 13 T HN 0.124 nan 8.240 nan 0.000 0.531 14 S N 1.779 117.460 115.700 -0.031 0.000 2.565 14 S HA 0.617 5.088 4.470 0.000 0.000 0.274 14 S C -0.139 174.473 174.600 0.021 0.000 1.309 14 S CA -0.908 57.299 58.200 0.012 0.000 1.043 14 S CB 0.934 64.149 63.200 0.025 0.000 0.939 14 S HN 0.159 nan 8.310 nan 0.000 0.504 15 R N 2.545 123.073 120.500 0.046 0.000 2.396 15 R HA 0.327 4.667 4.340 0.000 0.000 0.292 15 R C -2.316 174.048 176.300 0.107 0.000 1.240 15 R CA -2.242 53.889 56.100 0.050 0.000 1.270 15 R CB 0.709 31.025 30.300 0.027 0.000 1.108 15 R HN 0.525 nan 8.270 nan 0.000 0.573 16 P HA -0.060 nan 4.420 nan 0.000 0.220 16 P C 0.187 177.629 177.300 0.237 0.000 1.148 16 P CA 0.956 64.149 63.100 0.155 0.000 0.803 16 P CB 0.494 32.236 31.700 0.071 0.000 0.782 17 D N -1.494 119.019 120.400 0.187 0.000 2.339 17 D HA 0.045 4.685 4.640 0.000 0.000 0.217 17 D C 0.080 176.517 176.300 0.229 0.000 1.050 17 D CA 0.355 54.487 54.000 0.219 0.000 0.856 17 D CB 0.256 41.128 40.800 0.119 0.000 0.922 17 D HN 0.037 nan 8.370 nan 0.000 0.518 18 V N 2.487 122.485 119.914 0.141 0.000 2.333 18 V HA 0.202 4.322 4.120 0.000 0.000 0.274 18 V C 0.532 176.364 176.094 -0.436 0.000 1.028 18 V CA -0.988 61.276 62.300 -0.060 0.000 0.851 18 V CB 1.803 33.594 31.823 -0.053 0.000 1.000 18 V HN 0.057 nan 8.190 nan 0.000 0.456 19 I N 8.318 128.503 120.570 -0.641 0.000 2.668 19 I HA 0.169 4.339 4.170 0.000 0.000 0.285 19 I C -1.360 174.230 176.117 -0.877 0.000 1.168 19 I CA -1.303 59.180 61.300 -1.361 0.000 1.424 19 I CB 1.391 38.850 38.000 -0.902 0.000 1.377 19 I HN 0.484 nan 8.210 nan 0.000 0.560 20 P HA 0.053 nan 4.420 nan 0.000 0.225 20 P C -0.180 176.943 177.300 -0.294 0.000 1.768 20 P CA -0.160 62.696 63.100 -0.406 0.000 0.943 20 P CB -0.518 31.049 31.700 -0.221 0.000 1.936 21 T N 2.186 116.564 114.554 -0.293 0.000 2.853 21 T HA 0.085 4.435 4.350 0.000 0.000 0.298 21 T C 0.438 175.070 174.700 -0.114 0.000 0.978 21 T CA 0.160 62.145 62.100 -0.191 0.000 1.152 21 T CB 0.169 68.931 68.868 -0.177 0.000 0.914 21 T HN 0.343 nan 8.240 nan 0.000 0.539 22 Q N 3.814 123.568 119.800 -0.077 0.000 2.322 22 Q HA 0.522 4.862 4.340 0.000 0.000 0.265 22 Q C -0.153 175.826 176.000 -0.035 0.000 0.985 22 Q CA -1.037 54.738 55.803 -0.047 0.000 0.849 22 Q CB 1.400 30.121 28.738 -0.030 0.000 1.274 22 Q HN 0.590 nan 8.270 nan 0.000 0.449 23 R N 1.789 122.272 120.500 -0.029 0.000 3.525 23 R HA -0.232 4.108 4.340 0.000 0.000 0.276 23 R C -0.537 175.752 176.300 -0.019 0.000 1.116 23 R CA 0.988 57.076 56.100 -0.020 0.000 0.745 23 R CB -1.431 28.860 30.300 -0.014 0.000 1.185 23 R HN 1.106 nan 8.270 nan 0.000 0.454 24 D N -0.791 119.593 120.400 -0.025 0.000 3.077 24 D HA -0.200 4.440 4.640 0.000 0.000 0.217 24 D C -0.369 175.921 176.300 -0.017 0.000 1.162 24 D CA 1.945 55.933 54.000 -0.020 0.000 0.943 24 D CB -0.159 40.635 40.800 -0.010 0.000 1.122 24 D HN 0.555 nan 8.370 nan 0.000 0.413 25 R N 0.450 120.937 120.500 -0.022 0.000 2.500 25 R HA 0.526 4.866 4.340 0.000 0.000 0.275 25 R C -2.069 174.214 176.300 -0.028 0.000 1.051 25 R CA -1.462 54.629 56.100 -0.016 0.000 1.088 25 R CB 0.449 30.742 30.300 -0.010 0.000 1.063 25 R HN 0.140 nan 8.270 nan 0.000 0.511 26 P HA -0.003 nan 4.420 nan 0.000 0.271 26 P C -0.266 177.020 177.300 -0.023 0.000 1.218 26 P CA -0.176 62.910 63.100 -0.023 0.000 0.780 26 P CB 0.553 32.258 31.700 0.007 0.000 0.901 27 V N 2.515 122.397 119.914 -0.053 0.000 2.446 27 V HA 0.164 4.284 4.120 0.000 0.000 0.276 27 V C 1.075 177.210 176.094 0.069 0.000 1.030 27 V CA -0.023 62.267 62.300 -0.015 0.000 1.033 27 V CB -0.146 31.610 31.823 -0.111 0.000 0.993 27 V HN 0.681 nan 8.190 nan 0.000 0.477 28 A N 6.326 129.209 122.820 0.104 0.000 2.350 28 A HA 0.589 4.909 4.320 0.000 0.000 0.293 28 A C -0.301 177.401 177.584 0.198 0.000 1.231 28 A CA -0.257 51.854 52.037 0.124 0.000 0.883 28 A CB 0.215 19.273 19.000 0.098 0.000 1.133 28 A HN 0.653 nan 8.150 nan 0.000 0.533 29 V N 3.016 123.046 119.914 0.193 0.000 2.459 29 V HA 0.432 4.552 4.120 0.000 0.000 0.295 29 V C 0.278 176.489 176.094 0.196 0.000 1.029 29 V CA -0.393 62.055 62.300 0.248 0.000 0.874 29 V CB 1.793 33.736 31.823 0.200 0.000 0.985 29 V HN 0.869 nan 8.190 nan 0.000 0.438 30 S N 3.480 119.308 115.700 0.213 0.000 2.475 30 S HA 0.790 5.260 4.470 0.000 0.000 0.298 30 S C -0.459 174.238 174.600 0.162 0.000 1.119 30 S CA -0.603 57.690 58.200 0.155 0.000 1.085 30 S CB 1.754 65.030 63.200 0.127 0.000 1.028 30 S HN 0.516 nan 8.310 nan 0.000 0.489 31 V N 1.620 121.607 119.914 0.122 0.000 2.709 31 V HA 0.854 4.974 4.120 0.000 0.000 0.308 31 V C -0.336 175.801 176.094 0.070 0.000 1.062 31 V CA -0.679 61.685 62.300 0.108 0.000 0.901 31 V CB 1.843 33.725 31.823 0.097 0.000 1.003 31 V HN 0.811 nan 8.190 nan 0.000 0.425 32 S N 4.046 119.782 115.700 0.060 0.000 2.566 32 S HA 0.701 5.171 4.470 0.000 0.000 0.273 32 S C -1.366 173.230 174.600 -0.007 0.000 1.157 32 S CA -0.582 57.635 58.200 0.027 0.000 0.938 32 S CB 1.133 64.366 63.200 0.056 0.000 1.087 32 S HN 0.655 nan 8.310 nan 0.000 0.474 33 L N 4.806 125.950 121.223 -0.131 0.000 2.275 33 L HA 0.575 4.915 4.340 0.000 0.000 0.288 33 L C -0.091 176.561 176.870 -0.363 0.000 1.046 33 L CA -0.804 53.842 54.840 -0.324 0.000 0.805 33 L CB 1.177 42.761 42.059 -0.792 0.000 1.193 33 L HN 0.489 nan 8.230 nan 0.000 0.426 34 K N 4.498 124.790 120.400 -0.180 0.000 2.334 34 K HA 0.380 4.700 4.320 0.000 0.000 0.265 34 K C -0.726 175.738 176.600 -0.227 0.000 1.039 34 K CA -0.472 55.751 56.287 -0.106 0.000 0.920 34 K CB 0.946 33.523 32.500 0.130 0.000 1.160 34 K HN 0.220 nan 8.250 nan 0.000 0.451 35 F N 2.906 122.881 119.950 0.042 0.000 2.538 35 F HA 0.014 4.541 4.527 0.000 0.000 0.371 35 F C 1.743 177.632 175.800 0.148 0.000 1.087 35 F CA -0.148 57.921 58.000 0.114 0.000 1.250 35 F CB 0.368 39.401 39.000 0.055 0.000 1.110 35 F HN 0.354 nan 8.300 nan 0.000 0.570 36 I N 1.024 121.723 120.570 0.216 0.000 3.300 36 I HA 0.115 4.285 4.170 0.000 0.000 0.279 36 I C 0.469 176.450 176.117 -0.227 0.000 1.172 36 I CA 0.704 61.961 61.300 -0.072 0.000 1.431 36 I CB -0.447 37.397 38.000 -0.259 0.000 1.240 36 I HN 0.474 nan 8.210 nan 0.000 0.453 37 N N 0.168 118.863 118.700 -0.008 0.000 2.598 37 N HA 0.451 5.191 4.740 0.000 0.000 0.263 37 N C -1.556 174.066 175.510 0.186 0.000 1.254 37 N CA -0.341 52.631 53.050 -0.130 0.000 0.863 37 N CB 2.983 41.400 38.487 -0.116 0.000 1.586 37 N HN -0.142 nan 8.380 nan 0.000 0.491 38 I N 3.085 123.776 120.570 0.201 0.000 2.382 38 I HA 0.290 4.460 4.170 0.000 0.000 0.285 38 I C 1.131 177.300 176.117 0.088 0.000 1.007 38 I CA -0.322 60.990 61.300 0.021 0.000 1.142 38 I CB 1.648 39.464 38.000 -0.307 0.000 1.289 38 I HN 0.446 nan 8.210 nan 0.000 0.453 39 L N 4.389 125.654 121.223 0.071 0.000 2.408 39 L HA 0.349 4.689 4.340 0.000 0.000 0.215 39 L C 0.678 177.661 176.870 0.188 0.000 1.081 39 L CA 0.534 55.461 54.840 0.145 0.000 0.840 39 L CB 0.191 42.305 42.059 0.092 0.000 1.002 39 L HN 0.580 nan 8.230 nan 0.000 0.468 40 E N -0.237 120.027 120.200 0.107 0.000 2.363 40 E HA 0.497 4.847 4.350 0.000 0.000 0.281 40 E C -1.837 174.805 176.600 0.069 0.000 0.953 40 E CA -0.364 56.122 56.400 0.143 0.000 0.778 40 E CB 2.967 32.731 29.700 0.107 0.000 1.220 40 E HN -0.255 nan 8.360 nan 0.000 0.431 41 V N 3.533 123.543 119.914 0.159 0.000 2.841 41 V HA 0.496 4.616 4.120 0.000 0.000 0.310 41 V C -1.005 175.186 176.094 0.162 0.000 1.090 41 V CA -0.844 61.539 62.300 0.138 0.000 0.930 41 V CB 2.222 34.152 31.823 0.178 0.000 1.014 41 V HN 0.646 nan 8.190 nan 0.000 0.425 42 N N 2.706 121.480 118.700 0.123 0.000 2.549 42 N HA 0.275 5.015 4.740 0.000 0.000 0.281 42 N C 0.413 175.975 175.510 0.087 0.000 1.084 42 N CA -0.304 52.806 53.050 0.100 0.000 0.862 42 N CB 2.264 40.798 38.487 0.078 0.000 1.333 42 N HN 0.811 nan 8.380 nan 0.000 0.523 43 E N 3.169 123.417 120.200 0.080 0.000 2.274 43 E HA -0.032 4.318 4.350 0.000 0.000 0.194 43 E C 1.348 177.976 176.600 0.045 0.000 0.996 43 E CA 0.617 57.052 56.400 0.059 0.000 0.840 43 E CB 0.363 30.091 29.700 0.047 0.000 0.772 43 E HN 0.578 nan 8.360 nan 0.000 0.491 44 I N 0.729 121.326 120.570 0.045 0.000 2.233 44 I HA -0.178 3.992 4.170 0.000 0.000 0.243 44 I C 2.634 178.773 176.117 0.038 0.000 1.093 44 I CA 1.613 62.935 61.300 0.036 0.000 1.380 44 I CB -1.579 36.441 38.000 0.033 0.000 1.067 44 I HN 0.197 nan 8.210 nan 0.000 0.413 45 T N -2.384 112.196 114.554 0.043 0.000 3.081 45 T HA 0.045 4.395 4.350 0.000 0.000 0.255 45 T C 0.797 175.527 174.700 0.050 0.000 1.113 45 T CA 0.002 62.127 62.100 0.043 0.000 1.082 45 T CB -0.264 68.629 68.868 0.041 0.000 0.939 45 T HN 0.244 nan 8.240 nan 0.000 0.506 46 N N 2.036 120.770 118.700 0.057 0.000 2.746 46 N HA -0.120 4.620 4.740 0.000 0.000 0.250 46 N C -1.047 174.511 175.510 0.081 0.000 1.055 46 N CA 0.752 53.842 53.050 0.067 0.000 0.699 46 N CB -1.196 37.325 38.487 0.057 0.000 0.919 46 N HN 0.764 nan 8.380 nan 0.000 0.548 47 E N -0.653 119.598 120.200 0.084 0.000 2.293 47 E HA 0.684 5.034 4.350 0.000 0.000 0.270 47 E C -0.299 176.359 176.600 0.095 0.000 0.879 47 E CA -1.021 55.432 56.400 0.090 0.000 0.756 47 E CB 2.486 32.225 29.700 0.065 0.000 1.208 47 E HN 0.130 nan 8.360 nan 0.000 0.428 48 V N -0.990 118.991 119.914 0.111 0.000 2.841 48 V HA 0.612 4.732 4.120 0.000 0.000 0.310 48 V C -1.202 174.958 176.094 0.110 0.000 1.090 48 V CA -0.888 61.458 62.300 0.077 0.000 0.930 48 V CB 2.153 33.984 31.823 0.014 0.000 1.014 48 V HN 0.606 nan 8.190 nan 0.000 0.425 49 D N 2.129 122.565 120.400 0.061 0.000 2.344 49 D HA 0.741 5.381 4.640 0.000 0.000 0.239 49 D C -0.958 175.405 176.300 0.105 0.000 1.064 49 D CA -0.048 53.998 54.000 0.078 0.000 0.829 49 D CB 1.922 42.751 40.800 0.048 0.000 1.129 49 D HN 0.631 nan 8.370 nan 0.000 0.506 50 V N 2.945 122.993 119.914 0.224 0.000 3.007 50 V HA 0.501 4.621 4.120 0.000 0.000 0.311 50 V C -0.378 175.910 176.094 0.324 0.000 1.120 50 V CA -0.876 61.609 62.300 0.308 0.000 0.980 50 V CB 2.389 34.499 31.823 0.477 0.000 1.033 50 V HN 0.359 nan 8.190 nan 0.000 0.429 51 V N 4.315 124.392 119.914 0.272 0.000 2.448 51 V HA 0.705 4.825 4.120 0.000 0.000 0.295 51 V C -0.776 175.438 176.094 0.200 0.000 1.025 51 V CA -0.464 61.904 62.300 0.112 0.000 0.859 51 V CB 1.229 33.076 31.823 0.041 0.000 0.988 51 V HN 0.799 nan 8.190 nan 0.000 0.431 52 F N 1.677 121.666 119.950 0.065 0.000 2.626 52 F HA 0.804 5.331 4.527 0.000 0.000 0.311 52 F C -1.583 174.272 175.800 0.092 0.000 1.088 52 F CA -1.491 56.456 58.000 -0.088 0.000 0.949 52 F CB 1.325 40.125 39.000 -0.332 0.000 1.322 52 F HN 0.310 nan 8.300 nan 0.000 0.461 53 W N 2.497 123.825 121.300 0.046 0.000 2.332 53 W HA 0.421 5.081 4.660 0.000 0.000 0.306 53 W C -0.182 176.385 176.519 0.081 0.000 1.149 53 W CA -0.977 56.355 57.345 -0.020 0.000 1.271 53 W CB 1.196 30.639 29.460 -0.029 0.000 1.243 53 W HN 0.701 nan 8.180 nan 0.000 0.459 54 Q N 3.022 122.985 119.800 0.272 0.000 2.566 54 Q HA 0.064 4.404 4.340 0.000 0.000 0.221 54 Q C 0.202 176.258 176.000 0.093 0.000 1.195 54 Q CA -0.167 55.774 55.803 0.229 0.000 0.967 54 Q CB 0.421 29.319 28.738 0.266 0.000 1.337 54 Q HN 0.463 nan 8.270 nan 0.000 0.553 55 Q N 2.541 122.412 119.800 0.119 0.000 2.286 55 Q HA 0.104 4.444 4.340 0.000 0.000 0.265 55 Q C -1.158 174.914 176.000 0.120 0.000 1.080 55 Q CA 0.444 56.304 55.803 0.095 0.000 0.906 55 Q CB 0.610 29.420 28.738 0.121 0.000 1.227 55 Q HN 0.431 nan 8.270 nan 0.000 0.409 56 T N 3.264 117.909 114.554 0.153 0.000 2.848 56 T HA 0.459 4.809 4.350 0.000 0.000 0.285 56 T C -0.812 174.089 174.700 0.336 0.000 0.995 56 T CA -0.574 61.699 62.100 0.288 0.000 0.970 56 T CB 1.902 71.004 68.868 0.390 0.000 0.976 56 T HN 0.435 nan 8.240 nan 0.000 0.441 57 T N 3.252 118.032 114.554 0.376 0.000 2.952 57 T HA 0.729 5.079 4.350 0.000 0.000 0.305 57 T C -1.737 173.206 174.700 0.405 0.000 1.064 57 T CA -0.726 61.495 62.100 0.201 0.000 1.008 57 T CB 0.888 69.818 68.868 0.103 0.000 1.078 57 T HN 0.774 nan 8.240 nan 0.000 0.459 58 W N 1.557 122.923 121.300 0.110 0.000 2.926 58 W HA 0.738 5.398 4.660 0.000 0.000 0.361 58 W C -1.470 175.110 176.519 0.101 0.000 1.195 58 W CA -0.965 56.454 57.345 0.123 0.000 1.177 58 W CB 0.482 30.064 29.460 0.204 0.000 1.453 58 W HN 0.595 nan 8.180 nan 0.000 0.571 59 S N 1.258 117.114 115.700 0.260 0.000 2.482 59 S HA 0.501 4.971 4.470 0.000 0.000 0.303 59 S C -1.708 173.035 174.600 0.237 0.000 1.091 59 S CA -0.382 57.881 58.200 0.106 0.000 1.057 59 S CB 1.318 64.558 63.200 0.067 0.000 1.031 59 S HN 0.559 nan 8.310 nan 0.000 0.485 60 D N 2.705 123.188 120.400 0.138 0.000 2.358 60 D HA 0.372 5.012 4.640 0.000 0.000 0.253 60 D C 0.716 177.056 176.300 0.067 0.000 1.288 60 D CA -0.527 53.569 54.000 0.159 0.000 0.950 60 D CB 0.905 41.881 40.800 0.293 0.000 1.197 60 D HN 0.425 nan 8.370 nan 0.000 0.550 61 R N 0.924 121.444 120.500 0.034 0.000 2.235 61 R HA -0.018 4.322 4.340 0.000 0.000 0.213 61 R C 1.759 178.072 176.300 0.022 0.000 1.059 61 R CA 0.907 57.013 56.100 0.010 0.000 0.997 61 R CB -0.968 29.330 30.300 -0.004 0.000 0.884 61 R HN 0.539 nan 8.270 nan 0.000 0.462 62 T N -1.864 112.709 114.554 0.031 0.000 3.051 62 T HA 0.016 4.366 4.350 0.000 0.000 0.269 62 T C 1.785 176.522 174.700 0.061 0.000 1.127 62 T CA 0.661 62.782 62.100 0.035 0.000 1.107 62 T CB -0.149 68.734 68.868 0.024 0.000 0.898 62 T HN 0.146 nan 8.240 nan 0.000 0.517 63 L N 0.453 121.728 121.223 0.087 0.000 2.529 63 L HA 0.427 4.767 4.340 0.000 0.000 0.223 63 L C 1.745 178.745 176.870 0.218 0.000 1.113 63 L CA -0.305 54.620 54.840 0.142 0.000 0.861 63 L CB -0.555 41.597 42.059 0.155 0.000 1.012 63 L HN 0.281 nan 8.230 nan 0.000 0.461 64 A N 0.761 123.642 122.820 0.100 0.000 2.483 64 A HA 0.235 4.555 4.320 0.000 0.000 0.238 64 A C -0.788 176.889 177.584 0.156 0.000 1.070 64 A CA 0.040 52.083 52.037 0.009 0.000 0.770 64 A CB -0.159 18.806 19.000 -0.059 0.000 1.008 64 A HN 0.412 nan 8.150 nan 0.000 0.497 65 W N 1.518 122.797 121.300 -0.034 0.000 3.083 65 W HA 0.553 5.213 4.660 0.000 0.000 0.333 65 W C -0.759 175.803 176.519 0.071 0.000 1.217 65 W CA -1.159 56.166 57.345 -0.032 0.000 1.170 65 W CB 0.922 30.278 29.460 -0.173 0.000 1.437 65 W HN 0.534 nan 8.180 nan 0.000 0.557 66 N N 1.523 120.441 118.700 0.363 0.000 2.416 66 N HA 0.088 4.828 4.740 0.000 0.000 0.265 66 N C 0.305 176.055 175.510 0.399 0.000 1.195 66 N CA 0.605 53.819 53.050 0.273 0.000 0.943 66 N CB 1.084 39.757 38.487 0.309 0.000 1.115 66 N HN 0.572 nan 8.380 nan 0.000 0.481 67 S N 0.896 116.675 115.700 0.132 0.000 2.574 67 S HA 0.009 4.479 4.470 0.000 0.000 0.242 67 S C 1.555 176.192 174.600 0.062 0.000 0.982 67 S CA -0.081 58.241 58.200 0.203 0.000 0.977 67 S CB -0.356 62.899 63.200 0.092 0.000 0.814 67 S HN 0.502 nan 8.310 nan 0.000 0.464 68 S N 1.764 117.454 115.700 -0.016 0.000 2.383 68 S HA -0.183 4.287 4.470 0.000 0.000 0.229 68 S C 0.978 175.282 174.600 -0.494 0.000 1.030 68 S CA 0.886 58.938 58.200 -0.246 0.000 1.002 68 S CB -0.762 62.281 63.200 -0.263 0.000 0.829 68 S HN 0.789 nan 8.310 nan 0.000 0.467 69 H N 0.389 119.491 119.070 0.053 0.000 2.549 69 H HA 0.566 5.122 4.556 0.000 0.000 0.253 69 H C -0.553 174.816 175.328 0.068 0.000 1.170 69 H CA -0.237 55.832 56.048 0.034 0.000 0.943 69 H CB 0.396 30.150 29.762 -0.013 0.000 1.849 69 H HN 0.297 nan 8.280 nan 0.000 0.603 70 S N 1.134 116.953 115.700 0.199 0.000 2.627 70 S HA 0.414 4.884 4.470 0.000 0.000 0.283 70 S C -2.631 172.125 174.600 0.260 0.000 1.127 70 S CA -1.307 57.051 58.200 0.262 0.000 0.863 70 S CB 2.598 66.065 63.200 0.444 0.000 1.121 70 S HN 0.007 nan 8.310 nan 0.000 0.479 71 P HA 0.059 nan 4.420 nan 0.000 0.265 71 P C -0.033 177.508 177.300 0.400 0.000 1.187 71 P CA 0.268 63.509 63.100 0.235 0.000 0.766 71 P CB 0.305 32.108 31.700 0.172 0.000 0.820 72 D N 1.564 122.131 120.400 0.278 0.000 2.398 72 D HA 0.002 4.642 4.640 0.000 0.000 0.210 72 D C -0.109 176.324 176.300 0.222 0.000 1.094 72 D CA 0.392 54.519 54.000 0.213 0.000 0.839 72 D CB 0.495 41.312 40.800 0.027 0.000 0.963 72 D HN 0.407 nan 8.370 nan 0.000 0.506 73 Q N 0.101 120.095 119.800 0.323 0.000 2.340 73 Q HA 0.519 4.859 4.340 0.000 0.000 0.276 73 Q C -1.139 175.010 176.000 0.249 0.000 1.048 73 Q CA -1.035 54.935 55.803 0.278 0.000 0.832 73 Q CB 3.323 32.132 28.738 0.118 0.000 1.373 73 Q HN 0.099 nan 8.270 nan 0.000 0.409 74 V N -1.867 118.178 119.914 0.218 0.000 3.078 74 V HA 0.717 4.837 4.120 0.000 0.000 0.311 74 V C -0.552 175.572 176.094 0.050 0.000 1.138 74 V CA -0.837 61.509 62.300 0.076 0.000 1.007 74 V CB 2.134 33.936 31.823 -0.034 0.000 1.045 74 V HN 0.679 nan 8.190 nan 0.000 0.432 75 S N 1.333 117.043 115.700 0.016 0.000 2.499 75 S HA 0.779 5.249 4.470 0.000 0.000 0.279 75 S C -0.371 174.227 174.600 -0.005 0.000 1.219 75 S CA -0.484 57.721 58.200 0.007 0.000 1.062 75 S CB 1.272 64.472 63.200 -0.000 0.000 0.978 75 S HN 0.837 nan 8.310 nan 0.000 0.489 76 V N 4.913 124.825 119.914 -0.003 0.000 2.638 76 V HA 0.392 4.512 4.120 0.000 0.000 0.306 76 V C -2.549 173.531 176.094 -0.023 0.000 1.052 76 V CA -2.402 59.889 62.300 -0.014 0.000 0.885 76 V CB 1.715 33.535 31.823 -0.005 0.000 0.999 76 V HN 0.588 nan 8.190 nan 0.000 0.424 77 P HA 0.128 nan 4.420 nan 0.000 0.264 77 P C 1.190 178.448 177.300 -0.071 0.000 1.193 77 P CA 0.091 63.166 63.100 -0.043 0.000 0.763 77 P CB 0.391 32.071 31.700 -0.033 0.000 0.810 78 I N 1.278 121.767 120.570 -0.136 0.000 2.567 78 I HA -0.228 3.942 4.170 0.000 0.000 0.257 78 I C 1.657 177.701 176.117 -0.122 0.000 1.184 78 I CA 1.775 62.955 61.300 -0.201 0.000 1.451 78 I CB -0.869 36.863 38.000 -0.448 0.000 1.089 78 I HN 0.231 nan 8.210 nan 0.000 0.441 79 S N 0.354 116.002 115.700 -0.086 0.000 2.442 79 S HA -0.080 4.390 4.470 0.000 0.000 0.236 79 S C 1.811 176.393 174.600 -0.029 0.000 1.007 79 S CA 1.239 59.406 58.200 -0.055 0.000 0.965 79 S CB -0.652 62.523 63.200 -0.042 0.000 0.773 79 S HN 0.536 nan 8.310 nan 0.000 0.504 80 S N 0.793 116.478 115.700 -0.025 0.000 2.593 80 S HA 0.444 4.914 4.470 0.000 0.000 0.217 80 S C 0.230 174.847 174.600 0.030 0.000 0.966 80 S CA -0.175 58.021 58.200 -0.006 0.000 0.914 80 S CB -0.227 62.963 63.200 -0.017 0.000 0.776 80 S HN 0.434 nan 8.310 nan 0.000 0.523 81 L N -0.142 121.106 121.223 0.043 0.000 2.354 81 L HA 0.520 4.860 4.340 0.000 0.000 0.264 81 L C -0.799 176.167 176.870 0.159 0.000 1.008 81 L CA -0.997 53.920 54.840 0.128 0.000 0.819 81 L CB 1.514 43.658 42.059 0.143 0.000 1.339 81 L HN 0.325 nan 8.230 nan 0.000 0.420 82 W N 2.704 124.046 121.300 0.070 0.000 2.238 82 W HA 0.510 5.170 4.660 0.000 0.000 0.321 82 W C -1.129 175.374 176.519 -0.026 0.000 1.293 82 W CA -0.017 57.330 57.345 0.004 0.000 1.204 82 W CB 0.840 30.290 29.460 -0.016 0.000 1.167 82 W HN 0.078 nan 8.180 nan 0.000 0.553 83 V N 8.262 127.549 119.914 -1.044 0.000 2.789 83 V HA 0.375 4.495 4.120 0.000 0.000 0.311 83 V C -1.856 173.063 176.094 -1.958 0.000 1.073 83 V CA -2.193 59.351 62.300 -1.260 0.000 0.921 83 V CB 1.996 33.466 31.823 -0.588 0.000 1.009 83 V HN 0.468 nan 8.190 nan 0.000 0.426 84 P HA 0.120 nan 4.420 nan 0.000 0.268 84 P C -0.542 176.439 177.300 -0.531 0.000 1.204 84 P CA -0.075 62.312 63.100 -1.190 0.000 0.768 84 P CB 0.344 31.642 31.700 -0.670 0.000 0.842 85 D N 3.533 123.803 120.400 -0.217 0.000 2.994 85 D HA 0.054 4.694 4.640 0.000 0.000 0.240 85 D C -0.001 176.341 176.300 0.070 0.000 1.195 85 D CA -0.066 53.913 54.000 -0.035 0.000 0.957 85 D CB -0.625 40.253 40.800 0.130 0.000 1.105 85 D HN 0.260 nan 8.370 nan 0.000 0.477 86 L N 0.419 121.657 121.223 0.025 0.000 2.426 86 L HA 0.482 4.822 4.340 0.000 0.000 0.271 86 L C 0.608 177.537 176.870 0.099 0.000 1.169 86 L CA -0.407 54.499 54.840 0.110 0.000 0.836 86 L CB 0.912 43.034 42.059 0.104 0.000 1.112 86 L HN 0.273 nan 8.230 nan 0.000 0.465 87 A N 2.224 125.138 122.820 0.158 0.000 2.475 87 A HA 0.816 5.136 4.320 0.000 0.000 0.301 87 A C -0.760 176.939 177.584 0.192 0.000 1.059 87 A CA -0.567 51.507 52.037 0.062 0.000 0.710 87 A CB 1.662 20.561 19.000 -0.167 0.000 1.288 87 A HN 0.727 nan 8.150 nan 0.000 0.408 88 A N 0.666 123.590 122.820 0.173 0.000 2.269 88 A HA 0.558 4.878 4.320 0.000 0.000 0.302 88 A C 0.012 177.763 177.584 0.279 0.000 1.266 88 A CA -0.331 51.892 52.037 0.310 0.000 0.894 88 A CB -0.303 18.979 19.000 0.469 0.000 1.147 88 A HN 0.832 nan 8.150 nan 0.000 0.537 89 Y N 1.974 122.388 120.300 0.190 0.000 2.352 89 Y HA -0.152 4.398 4.550 0.000 0.000 0.292 89 Y C 1.997 177.992 175.900 0.160 0.000 1.136 89 Y CA 2.014 60.231 58.100 0.196 0.000 1.227 89 Y CB 0.049 38.623 38.460 0.191 0.000 0.991 89 Y HN 0.826 nan 8.280 nan 0.000 0.545 90 N N -0.114 118.791 118.700 0.341 0.000 2.238 90 N HA 0.213 4.953 4.740 0.000 0.000 0.222 90 N C 0.056 175.741 175.510 0.291 0.000 1.133 90 N CA 0.314 53.529 53.050 0.275 0.000 0.854 90 N CB -0.199 38.436 38.487 0.246 0.000 1.041 90 N HN 0.038 nan 8.380 nan 0.000 0.510 91 A N 1.237 124.193 122.820 0.226 0.000 2.425 91 A HA 0.412 4.732 4.320 0.000 0.000 0.249 91 A C 1.117 178.646 177.584 -0.091 0.000 1.084 91 A CA -0.518 51.486 52.037 -0.054 0.000 0.781 91 A CB -0.092 18.822 19.000 -0.143 0.000 1.019 91 A HN 0.499 nan 8.150 nan 0.000 0.490 92 I N -0.045 120.432 120.570 -0.156 0.000 4.147 92 I HA 0.296 4.466 4.170 0.000 0.000 0.329 92 I C 0.351 176.391 176.117 -0.129 0.000 1.424 92 I CA 0.195 61.436 61.300 -0.099 0.000 1.127 92 I CB -0.110 37.863 38.000 -0.045 0.000 1.128 92 I HN 0.458 nan 8.210 nan 0.000 0.417 93 S N 0.117 115.703 115.700 -0.191 0.000 2.618 93 S HA 0.507 4.977 4.470 0.000 0.000 0.277 93 S C -0.720 173.778 174.600 -0.171 0.000 1.138 93 S CA -0.858 57.246 58.200 -0.159 0.000 0.844 93 S CB 2.183 65.294 63.200 -0.149 0.000 1.127 93 S HN 0.236 nan 8.310 nan 0.000 0.474 94 K N 1.576 121.895 120.400 -0.135 0.000 2.326 94 K HA 0.355 4.675 4.320 0.000 0.000 0.275 94 K C -2.368 174.162 176.600 -0.117 0.000 1.018 94 K CA -1.972 54.239 56.287 -0.127 0.000 0.962 94 K CB 0.285 32.723 32.500 -0.104 0.000 0.953 94 K HN 0.443 nan 8.250 nan 0.000 0.475 95 P HA -0.023 nan 4.420 nan 0.000 0.265 95 P C -1.188 176.066 177.300 -0.077 0.000 1.222 95 P CA 0.269 63.325 63.100 -0.074 0.000 0.767 95 P CB 0.576 32.262 31.700 -0.024 0.000 0.801 96 E N 3.162 123.308 120.200 -0.090 0.000 2.089 96 E HA 0.233 4.583 4.350 0.000 0.000 0.284 96 E C -0.678 175.868 176.600 -0.089 0.000 1.023 96 E CA -0.726 55.627 56.400 -0.078 0.000 0.819 96 E CB 0.564 30.221 29.700 -0.072 0.000 1.076 96 E HN 0.163 nan 8.360 nan 0.000 0.396 97 V N 7.227 127.102 119.914 -0.065 0.000 2.427 97 V HA 0.032 4.152 4.120 0.000 0.000 0.268 97 V C 1.163 177.225 176.094 -0.054 0.000 1.046 97 V CA 0.032 62.294 62.300 -0.063 0.000 0.970 97 V CB 0.913 32.726 31.823 -0.017 0.000 1.001 97 V HN 0.802 nan 8.190 nan 0.000 0.476 98 L N 3.893 125.076 121.223 -0.067 0.000 2.529 98 L HA 0.133 4.473 4.340 0.000 0.000 0.223 98 L C 1.083 177.926 176.870 -0.046 0.000 1.113 98 L CA 0.354 55.166 54.840 -0.047 0.000 0.861 98 L CB -0.191 41.847 42.059 -0.035 0.000 1.012 98 L HN 0.812 nan 8.230 nan 0.000 0.461 99 T N -3.370 111.149 114.554 -0.060 0.000 2.942 99 T HA 0.541 4.891 4.350 0.000 0.000 0.289 99 T C -2.617 172.063 174.700 -0.034 0.000 1.044 99 T CA -2.137 59.921 62.100 -0.070 0.000 1.023 99 T CB 1.252 70.038 68.868 -0.136 0.000 1.123 99 T HN -0.276 nan 8.240 nan 0.000 0.512 100 P HA 0.129 nan 4.420 nan 0.000 0.262 100 P C -0.560 176.768 177.300 0.046 0.000 1.182 100 P CA 0.006 63.105 63.100 -0.003 0.000 0.761 100 P CB 0.130 31.820 31.700 -0.017 0.000 0.795 101 Q N 2.378 122.216 119.800 0.063 0.000 3.006 101 Q HA 0.306 4.646 4.340 0.000 0.000 0.260 101 Q C -0.558 175.486 176.000 0.073 0.000 1.356 101 Q CA -0.026 55.857 55.803 0.133 0.000 1.070 101 Q CB -0.167 28.615 28.738 0.073 0.000 1.507 101 Q HN 0.405 nan 8.270 nan 0.000 0.568 102 L N 0.641 121.945 121.223 0.135 0.000 2.385 102 L HA 0.781 5.121 4.340 0.000 0.000 0.273 102 L C -0.395 176.562 176.870 0.146 0.000 0.990 102 L CA -1.013 53.866 54.840 0.065 0.000 0.821 102 L CB 1.781 43.859 42.059 0.032 0.000 1.279 102 L HN 0.305 nan 8.230 nan 0.000 0.412 103 A N 2.421 125.276 122.820 0.059 0.000 2.294 103 A HA 0.804 5.124 4.320 0.000 0.000 0.330 103 A C -0.590 177.013 177.584 0.033 0.000 1.133 103 A CA -0.546 51.548 52.037 0.096 0.000 0.836 103 A CB 1.271 20.280 19.000 0.016 0.000 1.190 103 A HN 0.697 nan 8.150 nan 0.000 0.492 104 R N 0.489 120.996 120.500 0.011 0.000 2.294 104 R HA 0.563 4.903 4.340 0.000 0.000 0.319 104 R C -1.512 174.770 176.300 -0.029 0.000 0.984 104 R CA -0.031 56.066 56.100 -0.005 0.000 0.861 104 R CB 0.980 31.272 30.300 -0.014 0.000 1.104 104 R HN 0.429 nan 8.270 nan 0.000 0.451 105 V N 5.559 125.493 119.914 0.033 0.000 2.487 105 V HA 0.428 4.548 4.120 0.000 0.000 0.298 105 V C -0.391 175.775 176.094 0.120 0.000 1.028 105 V CA -0.858 61.477 62.300 0.057 0.000 0.860 105 V CB 1.868 33.776 31.823 0.141 0.000 0.991 105 V HN 0.517 nan 8.190 nan 0.000 0.427 106 V N 3.681 123.576 119.914 -0.031 0.000 2.716 106 V HA 0.255 4.375 4.120 0.000 0.000 0.304 106 V C 1.507 177.313 176.094 -0.480 0.000 1.053 106 V CA 0.356 62.569 62.300 -0.146 0.000 0.984 106 V CB 1.852 33.587 31.823 -0.147 0.000 1.021 106 V HN 1.048 nan 8.190 nan 0.000 0.467 107 S N 1.257 116.416 115.700 -0.901 0.000 2.469 107 S HA -0.174 4.296 4.470 0.000 0.000 0.238 107 S C 1.140 175.222 174.600 -0.863 0.000 0.998 107 S CA 1.296 58.447 58.200 -1.748 0.000 0.957 107 S CB -0.502 61.697 63.200 -1.668 0.000 0.764 107 S HN 0.969 nan 8.310 nan 0.000 0.514 108 D N 0.206 120.321 120.400 -0.476 0.000 2.349 108 D HA 0.253 4.893 4.640 0.000 0.000 0.224 108 D C 1.409 177.594 176.300 -0.192 0.000 1.029 108 D CA 0.610 54.446 54.000 -0.274 0.000 0.879 108 D CB -0.669 40.020 40.800 -0.186 0.000 0.906 108 D HN 0.606 nan 8.370 nan 0.000 0.528 109 G N -0.342 108.336 108.800 -0.204 0.000 2.176 109 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 109 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 109 G C -0.116 174.716 174.900 -0.114 0.000 0.986 109 G CA -0.237 44.803 45.100 -0.099 0.000 0.643 109 G HN 0.305 nan 8.290 nan 0.000 0.522 110 E N 0.427 120.537 120.200 -0.150 0.000 2.344 110 E HA 0.460 4.810 4.350 0.000 0.000 0.270 110 E C 0.317 176.761 176.600 -0.260 0.000 1.021 110 E CA -0.054 56.236 56.400 -0.184 0.000 0.887 110 E CB 1.854 31.471 29.700 -0.140 0.000 0.997 110 E HN 0.287 nan 8.360 nan 0.000 0.429 111 V N 3.979 123.605 119.914 -0.481 0.000 2.555 111 V HA 0.344 4.464 4.120 0.000 0.000 0.302 111 V C -0.356 175.386 176.094 -0.586 0.000 1.038 111 V CA -1.002 60.912 62.300 -0.644 0.000 0.887 111 V CB 1.713 32.828 31.823 -1.180 0.000 0.991 111 V HN 0.434 nan 8.190 nan 0.000 0.434 112 L N 5.160 126.188 121.223 -0.325 0.000 2.343 112 L HA 0.627 4.967 4.340 0.000 0.000 0.278 112 L C -1.467 175.397 176.870 -0.010 0.000 0.996 112 L CA -0.352 54.392 54.840 -0.160 0.000 0.831 112 L CB 1.326 43.339 42.059 -0.078 0.000 1.232 112 L HN 0.658 nan 8.230 nan 0.000 0.413 113 Y N 6.051 126.313 120.300 -0.063 0.000 2.331 113 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 113 Y C -0.954 174.983 175.900 0.061 0.000 0.960 113 Y CA -1.276 56.850 58.100 0.044 0.000 1.130 113 Y CB 1.800 40.387 38.460 0.212 0.000 1.164 113 Y HN 0.742 nan 8.280 nan 0.000 0.458 114 M N 10.498 129.887 119.600 -0.353 0.000 2.067 114 M HA 0.391 4.871 4.480 0.000 0.000 0.214 114 M C -2.898 173.109 176.300 -0.487 0.000 0.891 114 M CA -1.733 53.355 55.300 -0.353 0.000 0.697 114 M CB 0.816 33.297 32.600 -0.198 0.000 1.616 114 M HN 0.363 nan 8.290 nan 0.000 0.354 115 P HA 0.144 nan 4.420 nan 0.000 0.275 115 P C -0.673 176.470 177.300 -0.261 0.000 1.228 115 P CA -0.074 62.752 63.100 -0.455 0.000 0.786 115 P CB 1.410 32.827 31.700 -0.472 0.000 0.927 116 S N 2.326 117.905 115.700 -0.202 0.000 2.513 116 S HA 0.461 4.931 4.470 0.000 0.000 0.276 116 S C -0.201 174.300 174.600 -0.164 0.000 1.254 116 S CA -0.638 57.549 58.200 -0.021 0.000 1.053 116 S CB -0.574 62.676 63.200 0.083 0.000 0.958 116 S HN 0.274 nan 8.310 nan 0.000 0.491 117 I N 4.576 124.922 120.570 -0.373 0.000 2.498 117 I HA 0.448 4.618 4.170 0.000 0.000 0.290 117 I C 0.047 175.835 176.117 -0.547 0.000 1.032 117 I CA -0.713 60.275 61.300 -0.520 0.000 1.073 117 I CB 2.025 39.583 38.000 -0.738 0.000 1.251 117 I HN 0.550 nan 8.210 nan 0.000 0.426 118 R N 5.846 126.189 120.500 -0.262 0.000 2.346 118 R HA 0.583 4.923 4.340 0.000 0.000 0.311 118 R C -1.078 175.163 176.300 -0.099 0.000 0.983 118 R CA -0.289 55.731 56.100 -0.134 0.000 0.880 118 R CB 1.580 31.840 30.300 -0.066 0.000 1.100 118 R HN 0.731 nan 8.270 nan 0.000 0.453 119 Q N 2.937 122.731 119.800 -0.011 0.000 2.472 119 Q HA 0.336 4.676 4.340 0.000 0.000 0.281 119 Q C -1.476 174.354 176.000 -0.283 0.000 0.997 119 Q CA -0.846 54.861 55.803 -0.159 0.000 0.828 119 Q CB 1.953 30.596 28.738 -0.158 0.000 1.443 119 Q HN 0.579 nan 8.270 nan 0.000 0.390 120 R N 1.516 121.746 120.500 -0.450 0.000 2.604 120 R HA 0.651 4.991 4.340 0.000 0.000 0.287 120 R C -1.139 174.794 176.300 -0.613 0.000 0.970 120 R CA -0.344 55.552 56.100 -0.340 0.000 0.946 120 R CB 1.103 31.314 30.300 -0.148 0.000 1.127 120 R HN 0.384 nan 8.270 nan 0.000 0.473 121 F N -0.671 119.306 119.950 0.045 0.000 2.588 121 F HA 0.257 4.784 4.527 0.000 0.000 0.310 121 F C 0.230 176.050 175.800 0.034 0.000 1.082 121 F CA -0.852 57.173 58.000 0.042 0.000 0.929 121 F CB 2.226 41.249 39.000 0.039 0.000 1.254 121 F HN 0.293 nan 8.300 nan 0.000 0.455 122 S N 2.379 118.218 115.700 0.232 0.000 2.438 122 S HA 0.784 5.254 4.470 0.000 0.000 0.293 122 S C -0.628 174.062 174.600 0.150 0.000 1.141 122 S CA -0.245 58.045 58.200 0.151 0.000 1.080 122 S CB -0.205 63.063 63.200 0.113 0.000 0.978 122 S HN 0.914 nan 8.310 nan 0.000 0.479 123 c N 2.463 121.133 118.600 0.117 0.000 3.259 123 c HA 0.572 5.142 4.570 0.000 0.000 0.344 123 c C -0.868 173.266 174.090 0.073 0.000 1.401 123 c CA -1.049 55.332 56.329 0.086 0.000 1.219 123 c CB 0.441 42.990 42.510 0.065 0.000 1.521 123 c HN 0.651 nan 8.230 nan 0.000 0.455 124 D N 0.707 121.140 120.400 0.055 0.000 2.342 124 D HA 0.353 4.993 4.640 0.000 0.000 0.260 124 D C 0.798 177.128 176.300 0.049 0.000 1.278 124 D CA 0.198 54.222 54.000 0.041 0.000 0.910 124 D CB 1.052 41.864 40.800 0.020 0.000 1.079 124 D HN 0.463 nan 8.370 nan 0.000 0.496 125 V N 2.742 122.686 119.914 0.050 0.000 3.647 125 V HA -0.015 4.105 4.120 0.000 0.000 0.279 125 V C 1.009 177.090 176.094 -0.021 0.000 1.314 125 V CA 0.261 62.589 62.300 0.046 0.000 1.125 125 V CB -0.550 31.329 31.823 0.093 0.000 0.907 125 V HN 0.626 nan 8.190 nan 0.000 0.434 126 S N 1.179 116.868 115.700 -0.018 0.000 2.549 126 S HA 0.395 4.865 4.470 0.000 0.000 0.286 126 S C 1.342 175.899 174.600 -0.071 0.000 1.314 126 S CA 0.508 58.688 58.200 -0.032 0.000 1.062 126 S CB 0.796 63.985 63.200 -0.018 0.000 0.865 126 S HN 1.303 nan 8.310 nan 0.000 0.498 127 G N 1.245 110.003 108.800 -0.070 0.000 2.179 127 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 127 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 127 G C 0.639 175.453 174.900 -0.143 0.000 0.977 127 G CA 0.209 45.254 45.100 -0.092 0.000 0.641 127 G HN 1.418 nan 8.290 nan 0.000 0.533 128 V N 1.669 121.477 119.914 -0.176 0.000 2.453 128 V HA -0.114 4.006 4.120 0.000 0.000 0.252 128 V C 2.228 178.245 176.094 -0.128 0.000 1.068 128 V CA 3.091 65.235 62.300 -0.259 0.000 1.070 128 V CB -0.113 31.586 31.823 -0.207 0.000 0.664 128 V HN 0.738 nan 8.190 nan 0.000 0.461 129 D N -0.828 119.532 120.400 -0.067 0.000 2.363 129 D HA 0.038 4.678 4.640 0.000 0.000 0.214 129 D C 0.857 177.129 176.300 -0.047 0.000 1.093 129 D CA 0.640 54.616 54.000 -0.040 0.000 0.837 129 D CB -0.172 40.617 40.800 -0.018 0.000 0.948 129 D HN 0.601 nan 8.370 nan 0.000 0.507 130 T N -2.804 111.712 114.554 -0.063 0.000 2.897 130 T HA 0.263 4.613 4.350 0.000 0.000 0.278 130 T C 1.112 175.775 174.700 -0.062 0.000 0.981 130 T CA -0.582 61.485 62.100 -0.055 0.000 0.973 130 T CB 2.502 71.337 68.868 -0.055 0.000 1.092 130 T HN -0.102 nan 8.240 nan 0.000 0.543 131 E N 0.156 120.326 120.200 -0.050 0.000 2.072 131 E HA -0.140 4.210 4.350 0.000 0.000 0.191 131 E C 2.191 178.757 176.600 -0.056 0.000 0.985 131 E CA 1.419 57.791 56.400 -0.046 0.000 0.801 131 E CB -0.282 29.397 29.700 -0.035 0.000 0.750 131 E HN 0.742 nan 8.360 nan 0.000 0.452 132 S N -0.381 115.283 115.700 -0.060 0.000 2.453 132 S HA 0.078 4.548 4.470 0.000 0.000 0.231 132 S C 1.061 175.605 174.600 -0.094 0.000 1.005 132 S CA 0.834 58.995 58.200 -0.065 0.000 0.949 132 S CB -0.553 62.613 63.200 -0.056 0.000 0.774 132 S HN 0.562 nan 8.310 nan 0.000 0.510 133 G N 0.577 109.305 108.800 -0.121 0.000 2.796 133 G HA2 0.195 4.155 3.960 0.000 0.000 0.226 133 G HA3 0.195 4.155 3.960 0.000 0.000 0.226 133 G C -0.079 174.678 174.900 -0.239 0.000 1.381 133 G CA -0.416 44.562 45.100 -0.202 0.000 0.867 133 G HN 1.405 nan 8.290 nan 0.000 0.552 134 A N -1.065 121.504 122.820 -0.419 0.000 2.282 134 A HA 0.896 5.216 4.320 0.000 0.000 0.319 134 A C 0.387 177.849 177.584 -0.204 0.000 1.121 134 A CA 0.630 52.461 52.037 -0.344 0.000 0.836 134 A CB 1.308 20.025 19.000 -0.473 0.000 1.146 134 A HN 1.616 nan 8.150 nan 0.000 0.494 135 T N 0.950 115.463 114.554 -0.067 0.000 2.892 135 T HA 0.354 4.704 4.350 0.000 0.000 0.311 135 T C -0.888 173.831 174.700 0.033 0.000 1.033 135 T CA -0.195 61.904 62.100 -0.001 0.000 0.991 135 T CB 0.483 69.335 68.868 -0.028 0.000 0.981 135 T HN 0.798 nan 8.240 nan 0.000 0.457 136 c N 5.159 123.800 118.600 0.069 0.000 2.273 136 c HA 0.651 5.221 4.570 0.000 0.000 0.328 136 c C 0.397 174.438 174.090 -0.082 0.000 1.275 136 c CA -0.761 55.576 56.329 0.014 0.000 1.704 136 c CB -0.645 41.872 42.510 0.012 0.000 2.326 136 c HN 0.906 nan 8.230 nan 0.000 0.517 137 R N 4.903 125.366 120.500 -0.062 0.000 2.265 137 R HA 0.677 5.017 4.340 0.000 0.000 0.319 137 R C -0.803 175.426 176.300 -0.118 0.000 1.006 137 R CA -0.177 55.878 56.100 -0.075 0.000 0.880 137 R CB 0.663 30.944 30.300 -0.032 0.000 1.077 137 R HN 0.788 nan 8.270 nan 0.000 0.454 138 I N 3.443 123.908 120.570 -0.175 0.000 2.378 138 I HA 0.287 4.457 4.170 0.000 0.000 0.291 138 I C -0.192 175.870 176.117 -0.093 0.000 0.992 138 I CA -0.635 60.523 61.300 -0.237 0.000 1.154 138 I CB 1.821 39.486 38.000 -0.558 0.000 1.315 138 I HN 0.370 nan 8.210 nan 0.000 0.448 139 K N 7.517 127.924 120.400 0.012 0.000 2.293 139 K HA 0.656 4.976 4.320 0.000 0.000 0.267 139 K C -1.325 175.376 176.600 0.167 0.000 1.010 139 K CA -0.435 55.883 56.287 0.052 0.000 0.875 139 K CB 1.015 33.535 32.500 0.033 0.000 1.106 139 K HN 0.531 nan 8.250 nan 0.000 0.450 140 I N 2.976 123.626 120.570 0.134 0.000 2.465 140 I HA 0.528 4.698 4.170 0.000 0.000 0.291 140 I C 0.128 176.390 176.117 0.242 0.000 1.014 140 I CA -0.634 60.799 61.300 0.223 0.000 1.093 140 I CB 2.265 40.344 38.000 0.131 0.000 1.267 140 I HN 0.779 nan 8.210 nan 0.000 0.431 141 G N 2.517 111.554 108.800 0.395 0.000 2.649 141 G HA2 0.426 4.386 3.960 0.000 0.000 0.290 141 G HA3 0.426 4.386 3.960 0.000 0.000 0.290 141 G C -1.423 173.729 174.900 0.419 0.000 1.426 141 G CA -0.587 44.742 45.100 0.382 0.000 0.794 141 G HN 0.491 nan 8.290 nan 0.000 0.483 142 S N -0.327 115.599 115.700 0.376 0.000 2.549 142 S HA 0.095 4.565 4.470 0.000 0.000 0.279 142 S C 0.949 175.806 174.600 0.427 0.000 1.321 142 S CA -0.225 58.200 58.200 0.375 0.000 1.054 142 S CB 0.348 63.778 63.200 0.384 0.000 0.899 142 S HN 0.624 nan 8.310 nan 0.000 0.497 143 W N 3.922 125.294 121.300 0.120 0.000 2.476 143 W HA -0.069 4.591 4.660 0.000 0.000 0.281 143 W C 1.454 177.958 176.519 -0.025 0.000 1.230 143 W CA 1.504 58.830 57.345 -0.031 0.000 1.287 143 W CB -0.174 29.216 29.460 -0.116 0.000 1.108 143 W HN 0.924 nan 8.180 nan 0.000 0.567 144 T N -3.943 110.684 114.554 0.122 0.000 3.058 144 T HA 0.158 4.508 4.350 0.000 0.000 0.278 144 T C -0.577 174.124 174.700 0.001 0.000 0.974 144 T CA -0.176 61.913 62.100 -0.019 0.000 0.893 144 T CB -0.293 68.506 68.868 -0.115 0.000 1.138 144 T HN -0.067 nan 8.240 nan 0.000 0.529 145 H N 3.133 122.371 119.070 0.280 0.000 2.519 145 H HA 0.443 4.999 4.556 0.000 0.000 0.316 145 H C 0.767 176.128 175.328 0.055 0.000 1.065 145 H CA -0.821 55.284 56.048 0.096 0.000 1.264 145 H CB 0.682 30.489 29.762 0.075 0.000 1.413 145 H HN 0.437 nan 8.280 nan 0.000 0.465 146 H N 0.251 119.253 119.070 -0.113 0.000 2.309 146 H HA 0.063 4.619 4.556 0.000 0.000 0.341 146 H C 0.961 176.181 175.328 -0.179 0.000 1.677 146 H CA 0.112 55.822 56.048 -0.563 0.000 1.440 146 H CB 0.584 29.854 29.762 -0.820 0.000 1.693 146 H HN 0.639 nan 8.280 nan 0.000 0.608 147 S N -0.179 115.550 115.700 0.049 0.000 2.447 147 S HA -0.096 4.374 4.470 0.000 0.000 0.233 147 S C 1.713 176.361 174.600 0.080 0.000 1.006 147 S CA 0.517 58.747 58.200 0.052 0.000 0.957 147 S CB -0.307 62.899 63.200 0.010 0.000 0.773 147 S HN 0.608 nan 8.310 nan 0.000 0.507 148 R N 0.733 121.343 120.500 0.184 0.000 2.276 148 R HA 0.198 4.538 4.340 0.000 0.000 0.203 148 R C 1.748 178.061 176.300 0.022 0.000 1.017 148 R CA 1.032 57.202 56.100 0.116 0.000 1.010 148 R CB -0.024 30.387 30.300 0.185 0.000 0.900 148 R HN 0.623 nan 8.270 nan 0.000 0.469 149 E N -0.375 119.799 120.200 -0.043 0.000 2.306 149 E HA 0.231 4.581 4.350 0.000 0.000 0.201 149 E C 0.118 176.676 176.600 -0.070 0.000 0.874 149 E CA 0.310 56.655 56.400 -0.092 0.000 0.972 149 E CB 0.918 30.542 29.700 -0.127 0.000 0.957 149 E HN 0.047 nan 8.360 nan 0.000 0.492 150 I N 1.731 122.302 120.570 0.003 0.000 2.534 150 I HA 0.169 4.339 4.170 0.000 0.000 0.288 150 I C -0.699 175.465 176.117 0.079 0.000 1.077 150 I CA -0.707 60.622 61.300 0.049 0.000 1.051 150 I CB 2.078 40.142 38.000 0.107 0.000 1.234 150 I HN -0.023 nan 8.210 nan 0.000 0.425 151 S N 5.836 121.582 115.700 0.076 0.000 2.525 151 S HA 0.786 5.256 4.470 0.000 0.000 0.290 151 S C -0.465 174.196 174.600 0.103 0.000 1.152 151 S CA -0.659 57.590 58.200 0.083 0.000 1.072 151 S CB 1.967 65.205 63.200 0.063 0.000 1.027 151 S HN 0.424 nan 8.310 nan 0.000 0.500 152 V N -0.358 119.618 119.914 0.103 0.000 2.495 152 V HA 0.769 4.889 4.120 0.000 0.000 0.298 152 V C -1.195 174.951 176.094 0.086 0.000 1.031 152 V CA -0.693 61.672 62.300 0.108 0.000 0.871 152 V CB 0.906 32.802 31.823 0.122 0.000 0.988 152 V HN 0.895 nan 8.190 nan 0.000 0.432 153 D N 4.807 125.258 120.400 0.085 0.000 2.601 153 D HA 0.658 5.298 4.640 0.000 0.000 0.230 153 D C -2.951 173.389 176.300 0.068 0.000 1.106 153 D CA -1.181 52.859 54.000 0.067 0.000 0.873 153 D CB 2.986 43.823 40.800 0.062 0.000 1.515 153 D HN 0.505 nan 8.370 nan 0.000 0.468 154 P HA 0.121 nan 4.420 nan 0.000 0.274 154 P C -0.538 176.794 177.300 0.054 0.000 1.231 154 P CA -0.427 62.703 63.100 0.049 0.000 0.790 154 P CB 0.361 32.082 31.700 0.035 0.000 0.951 155 T N 1.690 116.279 114.554 0.058 0.000 2.793 155 T HA 0.041 4.391 4.350 0.000 0.000 0.289 155 T C 0.629 175.356 174.700 0.046 0.000 0.956 155 T CA 0.609 62.744 62.100 0.058 0.000 1.177 155 T CB -0.893 68.015 68.868 0.066 0.000 0.897 155 T HN 0.292 nan 8.240 nan 0.000 0.533 156 T N 5.103 119.681 114.554 0.041 0.000 2.765 156 T HA 0.111 4.461 4.350 0.000 0.000 0.284 156 T C 0.243 174.962 174.700 0.032 0.000 0.946 156 T CA 0.474 62.593 62.100 0.032 0.000 1.185 156 T CB -0.181 68.704 68.868 0.028 0.000 0.887 156 T HN 0.606 nan 8.240 nan 0.000 0.532 157 E N 2.846 123.063 120.200 0.029 0.000 2.287 157 E HA 0.197 4.547 4.350 0.000 0.000 0.274 157 E C 0.562 177.175 176.600 0.020 0.000 0.896 157 E CA -0.347 56.071 56.400 0.030 0.000 0.788 157 E CB 0.964 30.689 29.700 0.041 0.000 1.244 157 E HN 0.596 nan 8.360 nan 0.000 0.408 158 N N 1.579 120.290 118.700 0.019 0.000 2.513 158 N HA -0.101 4.639 4.740 0.000 0.000 0.187 158 N C 0.196 175.708 175.510 0.003 0.000 1.056 158 N CA 0.231 53.288 53.050 0.011 0.000 0.907 158 N CB 0.242 38.737 38.487 0.013 0.000 0.954 158 N HN 0.160 nan 8.380 nan 0.000 0.445 159 S N 1.099 116.804 115.700 0.008 0.000 2.506 159 S HA -0.085 4.385 4.470 0.000 0.000 0.291 159 S C -0.391 174.185 174.600 -0.039 0.000 1.230 159 S CA -0.429 57.766 58.200 -0.010 0.000 1.107 159 S CB -0.005 63.208 63.200 0.021 0.000 0.942 159 S HN 0.309 nan 8.310 nan 0.000 0.502 160 D N 4.086 124.444 120.400 -0.071 0.000 2.478 160 D HA -0.018 4.622 4.640 0.000 0.000 0.234 160 D C 0.908 177.149 176.300 -0.099 0.000 1.154 160 D CA 0.229 54.180 54.000 -0.082 0.000 0.874 160 D CB 0.641 41.385 40.800 -0.094 0.000 1.198 160 D HN 0.427 nan 8.370 nan 0.000 0.455 161 D N 0.876 121.235 120.400 -0.069 0.000 2.087 161 D HA -0.140 4.500 4.640 0.000 0.000 0.210 161 D C 1.337 177.606 176.300 -0.052 0.000 0.973 161 D CA 1.704 55.676 54.000 -0.047 0.000 0.882 161 D CB -0.907 39.865 40.800 -0.048 0.000 1.019 161 D HN 0.541 nan 8.370 nan 0.000 0.450 162 S N 0.853 116.509 115.700 -0.073 0.000 3.077 162 S HA -0.091 4.379 4.470 0.000 0.000 0.244 162 S C 1.244 175.835 174.600 -0.015 0.000 1.013 162 S CA 0.215 58.397 58.200 -0.031 0.000 1.121 162 S CB -0.398 62.766 63.200 -0.060 0.000 0.847 162 S HN 0.225 nan 8.310 nan 0.000 0.514 163 E N 0.395 120.496 120.200 -0.166 0.000 2.204 163 E HA -0.134 4.216 4.350 0.000 0.000 0.194 163 E C 0.131 176.424 176.600 -0.512 0.000 0.989 163 E CA 0.951 57.120 56.400 -0.385 0.000 0.824 163 E CB 0.042 29.388 29.700 -0.591 0.000 0.756 163 E HN 0.820 nan 8.360 nan 0.000 0.477 164 Y N -1.496 118.784 120.300 -0.032 0.000 2.531 164 Y HA 0.201 4.751 4.550 0.000 0.000 0.249 164 Y C -0.114 175.720 175.900 -0.110 0.000 1.168 164 Y CA -0.867 57.147 58.100 -0.142 0.000 1.226 164 Y CB -0.081 38.113 38.460 -0.444 0.000 1.177 164 Y HN -0.068 nan 8.280 nan 0.000 0.527 165 F N 1.325 121.244 119.950 -0.052 0.000 2.495 165 F HA 0.246 4.773 4.527 0.000 0.000 0.365 165 F C 1.043 176.828 175.800 -0.024 0.000 1.090 165 F CA -0.511 57.471 58.000 -0.030 0.000 1.235 165 F CB 0.691 39.687 39.000 -0.008 0.000 1.119 165 F HN -0.145 nan 8.300 nan 0.000 0.562 166 S N 4.882 120.198 115.700 -0.641 0.000 2.544 166 S HA -0.020 4.450 4.470 0.000 0.000 0.290 166 S C 1.123 175.517 174.600 -0.344 0.000 1.276 166 S CA -0.127 57.822 58.200 -0.419 0.000 1.075 166 S CB 0.385 63.363 63.200 -0.369 0.000 0.849 166 S HN 0.834 nan 8.310 nan 0.000 0.494 167 Q N 3.852 123.448 119.800 -0.340 0.000 2.488 167 Q HA -0.098 4.242 4.340 0.000 0.000 0.211 167 Q C 0.137 175.897 176.000 -0.401 0.000 0.967 167 Q CA 1.388 56.967 55.803 -0.373 0.000 0.926 167 Q CB -0.254 28.180 28.738 -0.506 0.000 0.992 167 Q HN 0.915 nan 8.270 nan 0.000 0.506 168 Y N 0.398 120.672 120.300 -0.042 0.000 2.449 168 Y HA 0.292 4.842 4.550 0.000 0.000 0.254 168 Y C 1.059 176.945 175.900 -0.024 0.000 1.140 168 Y CA -0.592 57.492 58.100 -0.027 0.000 1.272 168 Y CB 0.415 38.858 38.460 -0.028 0.000 1.114 168 Y HN 0.017 nan 8.280 nan 0.000 0.525 169 S N 0.775 116.502 115.700 0.044 0.000 2.558 169 S HA -0.026 4.444 4.470 0.000 0.000 0.287 169 S C 1.548 176.225 174.600 0.129 0.000 1.321 169 S CA -0.220 58.036 58.200 0.094 0.000 1.048 169 S CB 0.641 63.864 63.200 0.038 0.000 0.844 169 S HN 0.446 nan 8.310 nan 0.000 0.512 170 R N 1.328 121.875 120.500 0.078 0.000 2.276 170 R HA 0.103 4.443 4.340 0.000 0.000 0.203 170 R C -0.489 175.623 176.300 -0.314 0.000 1.017 170 R CA 0.572 56.556 56.100 -0.193 0.000 1.010 170 R CB 0.052 30.076 30.300 -0.459 0.000 0.900 170 R HN 0.524 nan 8.270 nan 0.000 0.469 171 F N 0.295 120.392 119.950 0.245 0.000 2.523 171 F HA 0.284 4.811 4.527 0.000 0.000 0.329 171 F C 0.143 176.144 175.800 0.335 0.000 1.061 171 F CA -1.275 56.901 58.000 0.294 0.000 0.967 171 F CB 1.182 40.421 39.000 0.399 0.000 1.218 171 F HN -0.090 nan 8.300 nan 0.000 0.480 172 E N 0.972 121.381 120.200 0.348 0.000 2.256 172 E HA 0.641 4.991 4.350 0.000 0.000 0.267 172 E C -1.428 175.141 176.600 -0.052 0.000 0.892 172 E CA -0.785 55.702 56.400 0.145 0.000 0.775 172 E CB 2.468 32.226 29.700 0.097 0.000 1.207 172 E HN 0.525 nan 8.360 nan 0.000 0.420 173 I N 3.353 123.739 120.570 -0.307 0.000 2.342 173 I HA 0.081 4.251 4.170 0.000 0.000 0.291 173 I C 0.847 176.873 176.117 -0.153 0.000 1.010 173 I CA -0.421 60.690 61.300 -0.315 0.000 1.308 173 I CB 0.931 38.596 38.000 -0.558 0.000 1.400 173 I HN 0.597 nan 8.210 nan 0.000 0.488 174 L N 4.044 125.207 121.223 -0.100 0.000 2.253 174 L HA 0.262 4.602 4.340 0.000 0.000 0.205 174 L C 0.135 176.961 176.870 -0.073 0.000 1.078 174 L CA 0.735 55.531 54.840 -0.072 0.000 0.805 174 L CB 0.017 42.040 42.059 -0.059 0.000 0.963 174 L HN 0.601 nan 8.230 nan 0.000 0.459 175 D N -1.582 118.767 120.400 -0.084 0.000 2.706 175 D HA 0.357 4.997 4.640 0.000 0.000 0.227 175 D C -1.536 174.717 176.300 -0.078 0.000 1.233 175 D CA -0.115 53.844 54.000 -0.069 0.000 0.768 175 D CB 2.800 43.569 40.800 -0.051 0.000 1.490 175 D HN -0.344 nan 8.370 nan 0.000 0.458 176 V N 2.137 122.022 119.914 -0.048 0.000 2.483 176 V HA 0.683 4.803 4.120 0.000 0.000 0.297 176 V C 0.165 176.257 176.094 -0.003 0.000 1.027 176 V CA -0.573 61.715 62.300 -0.019 0.000 0.855 176 V CB 1.555 33.408 31.823 0.050 0.000 0.995 176 V HN 0.720 nan 8.190 nan 0.000 0.424 177 T N 1.923 116.473 114.554 -0.007 0.000 2.930 177 T HA 0.846 5.196 4.350 0.000 0.000 0.290 177 T C -0.941 173.761 174.700 0.002 0.000 1.052 177 T CA -0.880 61.218 62.100 -0.003 0.000 1.017 177 T CB 2.390 71.251 68.868 -0.012 0.000 1.137 177 T HN 0.678 nan 8.240 nan 0.000 0.511 178 Q N 0.392 120.194 119.800 0.004 0.000 2.456 178 Q HA 0.649 4.989 4.340 0.000 0.000 0.283 178 Q C -1.566 174.435 176.000 0.002 0.000 1.084 178 Q CA -1.183 54.622 55.803 0.003 0.000 0.801 178 Q CB 2.920 31.664 28.738 0.010 0.000 1.434 178 Q HN 0.839 nan 8.270 nan 0.000 0.419 179 K N 1.151 121.551 120.400 0.000 0.000 2.513 179 K HA 0.356 4.676 4.320 0.000 0.000 0.251 179 K C -1.469 175.133 176.600 0.003 0.000 0.939 179 K CA -0.597 55.690 56.287 -0.001 0.000 0.793 179 K CB 1.878 34.373 32.500 -0.007 0.000 1.241 179 K HN 0.608 nan 8.250 nan 0.000 0.431 180 K N 2.701 123.106 120.400 0.008 0.000 2.144 180 K HA 0.409 4.729 4.320 0.000 0.000 0.270 180 K C -0.407 176.194 176.600 0.002 0.000 1.005 180 K CA -0.847 55.447 56.287 0.012 0.000 0.932 180 K CB 0.841 33.354 32.500 0.023 0.000 1.021 180 K HN 0.441 nan 8.250 nan 0.000 0.462 181 N N 0.409 119.109 118.700 -0.000 0.000 2.405 181 N HA 0.227 4.967 4.740 0.000 0.000 0.285 181 N C -1.359 174.148 175.510 -0.006 0.000 1.262 181 N CA -0.883 52.159 53.050 -0.014 0.000 0.773 181 N CB 2.204 40.671 38.487 -0.034 0.000 1.490 181 N HN 0.463 nan 8.380 nan 0.000 0.486 182 S N 0.739 116.426 115.700 -0.022 0.000 2.733 182 S HA 0.460 4.930 4.470 0.000 0.000 0.307 182 S C -0.965 173.593 174.600 -0.070 0.000 1.127 182 S CA -0.522 57.667 58.200 -0.019 0.000 1.097 182 S CB 0.225 63.414 63.200 -0.019 0.000 1.003 182 S HN 0.263 nan 8.310 nan 0.000 0.477 183 V N 4.212 124.063 119.914 -0.104 0.000 2.459 183 V HA 0.501 4.621 4.120 0.000 0.000 0.295 183 V C 0.239 176.098 176.094 -0.392 0.000 1.029 183 V CA -0.673 61.444 62.300 -0.306 0.000 0.874 183 V CB 1.958 33.492 31.823 -0.481 0.000 0.985 183 V HN 0.743 nan 8.190 nan 0.000 0.438 184 T N 5.024 119.364 114.554 -0.356 0.000 2.744 184 T HA 0.565 4.915 4.350 0.000 0.000 0.291 184 T C -0.677 173.798 174.700 -0.375 0.000 0.957 184 T CA 0.029 61.978 62.100 -0.252 0.000 1.002 184 T CB 0.162 68.965 68.868 -0.109 0.000 0.919 184 T HN 0.411 nan 8.240 nan 0.000 0.468 185 Y N 0.767 121.110 120.300 0.072 0.000 2.432 185 Y HA 0.329 4.879 4.550 0.000 0.000 0.322 185 Y C 1.958 177.866 175.900 0.012 0.000 1.246 185 Y CA -0.953 57.158 58.100 0.018 0.000 1.268 185 Y CB 0.900 39.336 38.460 -0.040 0.000 1.276 185 Y HN 0.560 nan 8.280 nan 0.000 0.499 186 S N 0.181 115.986 115.700 0.175 0.000 2.368 186 S HA -0.224 4.246 4.470 0.000 0.000 0.225 186 S C 2.101 176.744 174.600 0.071 0.000 1.030 186 S CA 1.615 59.870 58.200 0.090 0.000 0.999 186 S CB -0.629 62.613 63.200 0.070 0.000 0.844 186 S HN 0.951 nan 8.310 nan 0.000 0.459 187 C N 0.843 120.181 119.300 0.063 0.000 2.398 187 C HA 0.016 4.476 4.460 0.000 0.000 0.279 187 C C 1.153 176.171 174.990 0.046 0.000 1.250 187 C CA -1.193 57.841 59.018 0.026 0.000 1.786 187 C CB -1.977 25.743 27.740 -0.033 0.000 2.018 187 C HN 0.536 nan 8.230 nan 0.000 0.494 188 C N -0.629 118.725 119.300 0.091 0.000 2.994 188 C HA 0.556 5.016 4.460 0.000 0.000 0.305 188 C C -1.397 173.655 174.990 0.102 0.000 1.251 188 C CA -0.577 58.511 59.018 0.117 0.000 1.478 188 C CB 1.393 29.257 27.740 0.207 0.000 1.922 188 C HN 0.233 nan 8.230 nan 0.000 0.472 189 P HA 0.060 nan 4.420 nan 0.000 0.230 189 P C 0.219 177.495 177.300 -0.039 0.000 1.168 189 P CA 1.216 64.316 63.100 0.001 0.000 0.793 189 P CB 0.378 32.062 31.700 -0.027 0.000 0.851 190 E N -0.108 120.057 120.200 -0.058 0.000 2.254 190 E HA 0.530 4.880 4.350 0.000 0.000 0.261 190 E C -0.201 176.323 176.600 -0.127 0.000 1.051 190 E CA -0.849 55.419 56.400 -0.220 0.000 0.902 190 E CB 1.405 30.736 29.700 -0.615 0.000 1.168 190 E HN -0.058 nan 8.360 nan 0.000 0.423 191 A N 1.246 123.951 122.820 -0.193 0.000 2.310 191 A HA 0.499 4.819 4.320 0.000 0.000 0.299 191 A C -1.294 176.193 177.584 -0.163 0.000 1.147 191 A CA -0.317 51.663 52.037 -0.095 0.000 0.818 191 A CB 0.189 19.143 19.000 -0.077 0.000 1.096 191 A HN 0.480 nan 8.150 nan 0.000 0.495 192 Y N 0.785 121.132 120.300 0.079 0.000 2.364 192 Y HA 0.355 4.905 4.550 0.000 0.000 0.340 192 Y C 0.476 176.446 175.900 0.117 0.000 0.975 192 Y CA -0.377 57.827 58.100 0.174 0.000 1.089 192 Y CB 1.703 40.354 38.460 0.318 0.000 1.192 192 Y HN 0.708 nan 8.280 nan 0.000 0.454 193 E N 2.439 122.778 120.200 0.231 0.000 2.313 193 E HA 0.312 4.662 4.350 0.000 0.000 0.272 193 E C -1.176 175.520 176.600 0.160 0.000 1.038 193 E CA -0.525 55.963 56.400 0.147 0.000 0.863 193 E CB 1.082 30.847 29.700 0.108 0.000 1.060 193 E HN 0.680 nan 8.360 nan 0.000 0.402 194 D N -0.902 119.549 120.400 0.086 0.000 2.596 194 D HA 0.412 5.052 4.640 0.000 0.000 0.234 194 D C -1.338 174.988 176.300 0.043 0.000 1.181 194 D CA -0.774 53.265 54.000 0.064 0.000 0.856 194 D CB 1.191 41.968 40.800 -0.038 0.000 1.498 194 D HN 0.108 nan 8.370 nan 0.000 0.446 195 V N 0.556 120.499 119.914 0.048 0.000 2.417 195 V HA 0.368 4.488 4.120 0.000 0.000 0.291 195 V C -0.308 175.790 176.094 0.007 0.000 1.024 195 V CA -0.714 61.603 62.300 0.028 0.000 0.861 195 V CB 1.335 33.181 31.823 0.037 0.000 0.985 195 V HN 0.541 nan 8.190 nan 0.000 0.436 196 E N 3.133 123.329 120.200 -0.007 0.000 2.146 196 E HA 0.472 4.822 4.350 0.000 0.000 0.282 196 E C -1.134 175.452 176.600 -0.022 0.000 0.989 196 E CA -0.411 55.977 56.400 -0.020 0.000 0.799 196 E CB 2.046 31.732 29.700 -0.023 0.000 1.088 196 E HN 0.463 nan 8.360 nan 0.000 0.397 197 V N 3.124 123.015 119.914 -0.039 0.000 2.370 197 V HA 0.179 4.299 4.120 0.000 0.000 0.279 197 V C -0.165 175.904 176.094 -0.042 0.000 1.029 197 V CA -0.509 61.776 62.300 -0.024 0.000 0.870 197 V CB 1.548 33.359 31.823 -0.019 0.000 0.984 197 V HN 0.585 nan 8.190 nan 0.000 0.451 198 S N 5.676 121.355 115.700 -0.034 0.000 2.420 198 S HA 0.489 4.959 4.470 0.000 0.000 0.313 198 S C -0.446 174.099 174.600 -0.093 0.000 1.079 198 S CA -0.341 57.823 58.200 -0.060 0.000 1.104 198 S CB 0.865 64.041 63.200 -0.040 0.000 0.969 198 S HN 0.573 nan 8.310 nan 0.000 0.471 199 L N 5.299 126.416 121.223 -0.178 0.000 2.259 199 L HA 0.385 4.725 4.340 0.000 0.000 0.288 199 L C 0.006 176.828 176.870 -0.080 0.000 1.051 199 L CA -0.007 54.648 54.840 -0.309 0.000 0.824 199 L CB 0.246 41.854 42.059 -0.750 0.000 1.206 199 L HN 0.600 nan 8.230 nan 0.000 0.429 200 N N 5.405 124.069 118.700 -0.059 0.000 2.420 200 N HA 0.424 5.164 4.740 0.000 0.000 0.249 200 N C -1.301 174.233 175.510 0.040 0.000 1.033 200 N CA -0.390 52.657 53.050 -0.005 0.000 0.944 200 N CB 0.565 39.022 38.487 -0.051 0.000 1.113 200 N HN 0.500 nan 8.380 nan 0.000 0.502 201 F N 1.898 121.740 119.950 -0.180 0.000 2.685 201 F HA 0.645 5.172 4.527 0.000 0.000 0.315 201 F C -1.198 174.575 175.800 -0.044 0.000 1.126 201 F CA -1.258 56.646 58.000 -0.160 0.000 0.950 201 F CB 1.069 39.919 39.000 -0.250 0.000 1.360 201 F HN 0.403 nan 8.300 nan 0.000 0.469 202 R N 1.370 121.841 120.500 -0.048 0.000 2.734 202 R HA 0.502 4.842 4.340 0.000 0.000 0.271 202 R C -1.943 174.487 176.300 0.216 0.000 1.021 202 R CA -1.109 54.946 56.100 -0.075 0.000 0.893 202 R CB 1.999 32.246 30.300 -0.089 0.000 1.244 202 R HN 0.858 nan 8.270 nan 0.000 0.464 203 K N 2.047 122.528 120.400 0.135 0.000 2.276 203 K HA 0.185 4.505 4.320 0.000 0.000 0.283 203 K C -0.572 175.986 176.600 -0.070 0.000 1.044 203 K CA -0.310 55.960 56.287 -0.030 0.000 0.944 203 K CB 0.901 33.369 32.500 -0.054 0.000 1.012 203 K HN 0.433 nan 8.250 nan 0.000 0.472 204 K N 1.581 121.912 120.400 -0.115 0.000 2.202 204 K HA 0.118 4.438 4.320 0.000 0.000 0.264 204 K C 0.492 177.045 176.600 -0.078 0.000 1.010 204 K CA -0.450 55.799 56.287 -0.064 0.000 0.940 204 K CB 0.796 33.273 32.500 -0.038 0.000 0.983 204 K HN 0.752 nan 8.250 nan 0.000 0.475 205 G N 0.774 109.547 108.800 -0.045 0.000 2.544 205 G HA2 -0.059 3.901 3.960 0.000 0.000 0.242 205 G HA3 -0.059 3.901 3.960 0.000 0.000 0.242 205 G C 0.870 175.747 174.900 -0.040 0.000 1.247 205 G CA -0.391 44.685 45.100 -0.040 0.000 0.840 205 G HN 0.829 nan 8.290 nan 0.000 0.578 206 R N 0.058 120.536 120.500 -0.036 0.000 2.189 206 R HA -0.031 4.309 4.340 0.000 0.000 0.223 206 R C 1.522 177.814 176.300 -0.014 0.000 1.092 206 R CA 1.121 57.204 56.100 -0.029 0.000 0.989 206 R CB -0.589 29.696 30.300 -0.026 0.000 0.876 206 R HN 0.480 nan 8.270 nan 0.000 0.457 207 S N 0.000 115.694 115.700 -0.011 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 207 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517