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 2qxx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPSEH PYGSSRAGSK YQGQRGPTPS RSYQNFIRS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 L N 4.397 125.636 121.223 0.027 0.000 2.289 2 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 2 L C -0.803 176.081 176.870 0.023 0.000 1.049 2 L CA -0.255 54.602 54.840 0.028 0.000 0.804 2 L CB 0.960 43.034 42.059 0.024 0.000 1.195 2 L HN 0.605 nan 8.230 nan 0.000 0.428 3 L N 4.337 125.575 121.223 0.024 0.000 2.453 3 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 3 L C 0.805 177.689 176.870 0.022 0.000 1.182 3 L CA -0.104 54.749 54.840 0.022 0.000 0.858 3 L CB 0.670 42.742 42.059 0.023 0.000 1.120 3 L HN 0.856 nan 8.230 nan 0.000 0.474 4 S N 0.242 115.955 115.700 0.021 0.000 2.669 4 S HA 0.129 4.598 4.470 -0.000 0.000 0.270 4 S C 0.805 175.422 174.600 0.029 0.000 1.225 4 S CA -0.368 57.845 58.200 0.022 0.000 0.991 4 S CB 1.397 64.609 63.200 0.019 0.000 0.987 4 S HN 0.700 nan 8.310 nan 0.000 0.552 5 D N 1.792 122.212 120.400 0.033 0.000 2.154 5 D HA -0.336 4.304 4.640 -0.000 0.000 0.190 5 D C 1.878 178.205 176.300 0.045 0.000 1.003 5 D CA 2.174 56.201 54.000 0.045 0.000 0.849 5 D CB -0.604 40.221 40.800 0.043 0.000 0.942 5 D HN 0.812 nan 8.370 nan 0.000 0.446 6 R N 0.248 120.769 120.500 0.034 0.000 2.115 6 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 6 R C 1.167 177.480 176.300 0.021 0.000 1.111 6 R CA 1.486 57.603 56.100 0.029 0.000 0.976 6 R CB -0.412 29.901 30.300 0.023 0.000 0.870 6 R HN 0.068 nan 8.270 nan 0.000 0.445 7 D N 1.156 121.568 120.400 0.019 0.000 2.162 7 D HA -0.017 4.622 4.640 -0.000 0.000 0.203 7 D C 2.104 178.409 176.300 0.009 0.000 0.967 7 D CA 0.811 54.818 54.000 0.012 0.000 0.840 7 D CB -0.067 40.741 40.800 0.013 0.000 0.972 7 D HN 0.193 nan 8.370 nan 0.000 0.482 8 L N 0.503 121.738 121.223 0.020 0.000 2.012 8 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 8 L C 2.586 179.451 176.870 -0.009 0.000 1.073 8 L CA 1.238 56.090 54.840 0.020 0.000 0.748 8 L CB -0.271 41.820 42.059 0.053 0.000 0.891 8 L HN -0.063 nan 8.230 nan 0.000 0.431 9 R N -0.209 120.301 120.500 0.016 0.000 2.103 9 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 9 R C 2.379 178.647 176.300 -0.053 0.000 1.142 9 R CA 1.493 57.590 56.100 -0.005 0.000 0.960 9 R CB -0.563 29.771 30.300 0.057 0.000 0.858 9 R HN 0.405 nan 8.270 nan 0.000 0.439 10 A N 1.125 123.929 122.820 -0.027 0.000 1.898 10 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 10 A C 1.909 179.464 177.584 -0.048 0.000 1.181 10 A CA 1.114 53.132 52.037 -0.031 0.000 0.620 10 A CB -0.192 18.800 19.000 -0.013 0.000 0.819 10 A HN 0.153 nan 8.150 nan 0.000 0.442 11 E N -0.022 120.150 120.200 -0.046 0.000 2.153 11 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 11 E C 1.918 178.465 176.600 -0.088 0.000 0.988 11 E CA 1.072 57.443 56.400 -0.048 0.000 0.811 11 E CB -0.324 29.360 29.700 -0.027 0.000 0.746 11 E HN 0.749 nan 8.360 nan 0.000 0.466 12 I N 1.032 121.510 120.570 -0.153 0.000 2.277 12 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 12 I C 2.543 178.520 176.117 -0.234 0.000 1.094 12 I CA 1.215 62.352 61.300 -0.272 0.000 1.393 12 I CB -0.250 37.403 38.000 -0.578 0.000 1.078 12 I HN 0.040 nan 8.210 nan 0.000 0.417 13 S N 0.163 115.755 115.700 -0.180 0.000 2.453 13 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 13 S C 1.947 176.505 174.600 -0.071 0.000 1.005 13 S CA 1.047 59.180 58.200 -0.112 0.000 0.949 13 S CB -0.551 62.610 63.200 -0.065 0.000 0.774 13 S HN 0.502 nan 8.310 nan 0.000 0.510 14 S N 0.134 115.795 115.700 -0.064 0.000 2.558 14 S HA 0.434 4.904 4.470 -0.000 0.000 0.217 14 S C 1.610 176.184 174.600 -0.042 0.000 0.975 14 S CA 0.376 58.550 58.200 -0.043 0.000 0.912 14 S CB -0.622 62.558 63.200 -0.033 0.000 0.776 14 S HN 1.496 nan 8.310 nan 0.000 0.526 15 G N 1.847 110.612 108.800 -0.059 0.000 2.143 15 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.248 15 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.248 15 G C 0.840 175.719 174.900 -0.036 0.000 0.991 15 G CA 0.389 45.458 45.100 -0.050 0.000 0.689 15 G HN 0.541 nan 8.290 nan 0.000 0.522 16 R N -1.329 119.150 120.500 -0.034 0.000 2.127 16 R HA 0.284 4.624 4.340 -0.000 0.000 0.217 16 R C 0.905 177.200 176.300 -0.009 0.000 1.074 16 R CA 0.938 57.028 56.100 -0.017 0.000 0.991 16 R CB 0.209 30.502 30.300 -0.013 0.000 0.895 16 R HN 0.468 nan 8.270 nan 0.000 0.450 17 L N 0.276 121.486 121.223 -0.022 0.000 2.349 17 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 17 L C -0.613 176.242 176.870 -0.025 0.000 0.996 17 L CA -0.524 54.316 54.840 -0.000 0.000 0.825 17 L CB 1.862 43.926 42.059 0.009 0.000 1.243 17 L HN -0.021 nan 8.230 nan 0.000 0.412 18 G N 6.108 114.910 108.800 0.002 0.000 2.332 18 G HA2 0.620 4.580 3.960 -0.000 0.000 0.310 18 G HA3 0.620 4.580 3.960 -0.000 0.000 0.310 18 G C -0.827 174.065 174.900 -0.014 0.000 1.123 18 G CA -0.390 44.693 45.100 -0.029 0.000 0.873 18 G HN 0.612 nan 8.290 nan 0.000 0.460 19 I N 2.039 122.571 120.570 -0.063 0.000 2.468 19 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 19 I C -1.488 174.567 176.117 -0.104 0.000 1.039 19 I CA -0.687 60.545 61.300 -0.114 0.000 1.074 19 I CB 2.434 40.470 38.000 0.060 0.000 1.228 19 I HN 0.353 nan 8.210 nan 0.000 0.436 20 D N 9.009 129.272 120.400 -0.228 0.000 2.620 20 D HA 0.414 5.053 4.640 -0.000 0.000 0.252 20 D C -2.679 173.512 176.300 -0.182 0.000 1.207 20 D CA -1.680 52.234 54.000 -0.142 0.000 0.884 20 D CB 2.581 43.308 40.800 -0.122 0.000 1.262 20 D HN 0.095 nan 8.370 nan 0.000 0.552 21 P HA 0.247 nan 4.420 nan 0.000 0.278 21 P C -0.853 176.462 177.300 0.026 0.000 1.238 21 P CA -0.554 62.530 63.100 -0.026 0.000 0.794 21 P CB 0.663 32.346 31.700 -0.028 0.000 0.955 22 F N 2.354 122.262 119.950 -0.071 0.000 2.415 22 F HA 0.425 4.952 4.527 -0.000 0.000 0.348 22 F C -0.509 175.276 175.800 -0.025 0.000 1.119 22 F CA -0.615 57.356 58.000 -0.047 0.000 1.069 22 F CB 0.983 39.963 39.000 -0.034 0.000 1.124 22 F HN 0.119 nan 8.300 nan 0.000 0.472 23 D N 4.623 124.499 120.400 -0.873 0.000 2.505 23 D HA 0.130 4.769 4.640 -0.000 0.000 0.250 23 D C 0.273 175.968 176.300 -1.009 0.000 1.164 23 D CA -0.233 53.322 54.000 -0.743 0.000 0.870 23 D CB 1.465 42.067 40.800 -0.330 0.000 1.160 23 D HN 0.741 nan 8.370 nan 0.000 0.549 24 D N 1.611 121.479 120.400 -0.887 0.000 2.263 24 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 24 D C 1.708 177.884 176.300 -0.207 0.000 0.971 24 D CA 1.845 55.562 54.000 -0.470 0.000 0.867 24 D CB 0.437 41.182 40.800 -0.092 0.000 0.929 24 D HN 0.481 nan 8.370 nan 0.000 0.492 25 T N -2.138 112.296 114.554 -0.199 0.000 3.113 25 T HA -0.061 4.288 4.350 -0.000 0.000 0.263 25 T C 1.505 176.156 174.700 -0.081 0.000 1.143 25 T CA 0.199 62.237 62.100 -0.104 0.000 1.090 25 T CB -0.086 68.729 68.868 -0.088 0.000 0.922 25 T HN 0.025 nan 8.240 nan 0.000 0.521 26 L N 1.197 122.353 121.223 -0.112 0.000 2.567 26 L HA 0.415 4.755 4.340 -0.000 0.000 0.225 26 L C 0.645 177.519 176.870 0.007 0.000 1.119 26 L CA -0.114 54.696 54.840 -0.051 0.000 0.871 26 L CB -0.123 41.899 42.059 -0.061 0.000 1.036 26 L HN 0.183 nan 8.230 nan 0.000 0.459 27 V N 0.818 120.745 119.914 0.023 0.000 2.614 27 V HA 0.179 4.299 4.120 -0.000 0.000 0.291 27 V C 0.458 176.582 176.094 0.050 0.000 1.049 27 V CA -0.372 61.977 62.300 0.081 0.000 1.038 27 V CB 1.098 33.000 31.823 0.131 0.000 0.980 27 V HN 0.258 nan 8.190 nan 0.000 0.481 28 Q N 4.203 124.033 119.800 0.050 0.000 2.633 28 Q HA 0.399 4.738 4.340 -0.000 0.000 0.292 28 Q C -1.908 174.111 176.000 0.032 0.000 1.089 28 Q CA -1.956 53.866 55.803 0.032 0.000 0.811 28 Q CB 1.394 30.146 28.738 0.025 0.000 1.472 28 Q HN 0.271 nan 8.270 nan 0.000 0.464 29 P HA -0.092 nan 4.420 nan 0.000 0.217 29 P C 0.801 178.113 177.300 0.021 0.000 1.148 29 P CA 1.577 64.689 63.100 0.020 0.000 0.828 29 P CB 0.386 32.095 31.700 0.014 0.000 0.783 30 S N -2.666 113.046 115.700 0.020 0.000 2.893 30 S HA 0.272 4.741 4.470 -0.000 0.000 0.258 30 S C -0.030 174.580 174.600 0.018 0.000 1.034 30 S CA -0.012 58.198 58.200 0.017 0.000 1.167 30 S CB -0.014 63.191 63.200 0.009 0.000 1.137 30 S HN 0.236 nan 8.310 nan 0.000 0.650 31 S N 0.417 116.133 115.700 0.027 0.000 2.655 31 S HA 0.651 5.121 4.470 -0.000 0.000 0.266 31 S C -1.536 173.096 174.600 0.054 0.000 1.149 31 S CA -0.873 57.344 58.200 0.028 0.000 0.818 31 S CB 1.398 64.603 63.200 0.009 0.000 1.130 31 S HN 0.297 nan 8.310 nan 0.000 0.476 32 I N 0.950 121.560 120.570 0.066 0.000 2.499 32 I HA 0.498 4.667 4.170 -0.000 0.000 0.288 32 I C -1.576 174.594 176.117 0.088 0.000 1.048 32 I CA -0.543 60.817 61.300 0.101 0.000 1.062 32 I CB 1.594 39.701 38.000 0.179 0.000 1.238 32 I HN 0.652 nan 8.210 nan 0.000 0.426 33 D N 6.890 127.330 120.400 0.068 0.000 2.414 33 D HA 0.297 4.937 4.640 -0.000 0.000 0.242 33 D C -0.098 176.259 176.300 0.095 0.000 1.129 33 D CA 0.328 54.363 54.000 0.058 0.000 0.885 33 D CB 1.644 42.465 40.800 0.034 0.000 1.198 33 D HN 0.383 nan 8.370 nan 0.000 0.437 34 V N -0.151 119.826 119.914 0.106 0.000 3.046 34 V HA 0.730 4.849 4.120 -0.000 0.000 0.316 34 V C -0.199 175.961 176.094 0.110 0.000 1.104 34 V CA -1.024 61.375 62.300 0.165 0.000 1.006 34 V CB 2.189 34.170 31.823 0.263 0.000 1.058 34 V HN 0.375 nan 8.190 nan 0.000 0.440 35 R N 1.144 121.710 120.500 0.110 0.000 2.854 35 R HA 0.700 5.039 4.340 -0.000 0.000 0.271 35 R C -1.287 175.059 176.300 0.077 0.000 0.996 35 R CA -0.937 55.210 56.100 0.079 0.000 0.961 35 R CB 2.031 32.365 30.300 0.056 0.000 1.182 35 R HN 0.761 nan 8.270 nan 0.000 0.479 36 L N 1.709 122.975 121.223 0.071 0.000 2.331 36 L HA 0.177 4.516 4.340 -0.000 0.000 0.278 36 L C -0.029 176.845 176.870 0.008 0.000 1.106 36 L CA 0.293 55.156 54.840 0.039 0.000 0.824 36 L CB 0.527 42.643 42.059 0.095 0.000 1.142 36 L HN 0.497 nan 8.230 nan 0.000 0.443 37 D N 2.306 122.657 120.400 -0.083 0.000 2.398 37 D HA 0.095 4.734 4.640 -0.000 0.000 0.264 37 D C 0.565 176.737 176.300 -0.212 0.000 1.263 37 D CA 0.035 53.965 54.000 -0.117 0.000 1.037 37 D CB 0.994 41.708 40.800 -0.144 0.000 1.101 37 D HN 0.774 nan 8.370 nan 0.000 0.551 38 C N -0.095 119.107 119.300 -0.163 0.000 2.780 38 C HA 0.540 5.000 4.460 -0.000 0.000 0.287 38 C C 0.355 175.243 174.990 -0.169 0.000 1.288 38 C CA -0.805 58.182 59.018 -0.051 0.000 1.713 38 C CB -1.549 26.224 27.740 0.056 0.000 1.955 38 C HN 0.208 nan 8.230 nan 0.000 0.613 39 L N 1.538 122.450 121.223 -0.517 0.000 2.325 39 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 39 L C -0.925 175.486 176.870 -0.765 0.000 1.004 39 L CA -0.253 54.338 54.840 -0.415 0.000 0.823 39 L CB 1.308 43.203 42.059 -0.273 0.000 1.236 39 L HN 0.109 nan 8.230 nan 0.000 0.415 40 F N 1.577 121.376 119.950 -0.252 0.000 2.563 40 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 40 F C 0.077 175.720 175.800 -0.261 0.000 1.076 40 F CA -0.782 56.978 58.000 -0.400 0.000 0.921 40 F CB 1.910 40.354 39.000 -0.927 0.000 1.209 40 F HN 0.249 nan 8.300 nan 0.000 0.462 41 R N 1.869 122.329 120.500 -0.067 0.000 2.343 41 R HA 0.687 5.027 4.340 -0.000 0.000 0.320 41 R C -1.291 174.997 176.300 -0.019 0.000 0.956 41 R CA -0.914 55.148 56.100 -0.062 0.000 0.836 41 R CB 2.074 32.304 30.300 -0.118 0.000 1.151 41 R HN 0.554 nan 8.270 nan 0.000 0.450 42 V N 0.307 120.243 119.914 0.036 0.000 2.547 42 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 42 V C -0.380 175.768 176.094 0.091 0.000 1.040 42 V CA -0.873 61.533 62.300 0.178 0.000 0.913 42 V CB 1.269 33.251 31.823 0.264 0.000 0.992 42 V HN 0.511 nan 8.190 nan 0.000 0.449 43 F N 5.362 125.401 119.950 0.148 0.000 2.619 43 F HA 0.380 4.907 4.527 -0.001 0.000 0.350 43 F C 1.040 176.908 175.800 0.113 0.000 1.259 43 F CA -0.474 57.611 58.000 0.142 0.000 1.204 43 F CB -0.057 39.046 39.000 0.172 0.000 1.556 43 F HN 0.828 nan 8.300 nan 0.000 0.650 44 N N 0.490 119.290 118.700 0.167 0.000 2.433 44 N HA 0.001 4.741 4.740 -0.000 0.000 0.270 44 N C -0.537 175.016 175.510 0.072 0.000 1.354 44 N CA -0.388 52.732 53.050 0.118 0.000 0.889 44 N CB -0.223 38.317 38.487 0.089 0.000 1.285 44 N HN 0.305 nan 8.380 nan 0.000 0.503 45 N N 0.688 119.439 118.700 0.086 0.000 2.529 45 N HA 0.081 4.821 4.740 -0.000 0.000 0.278 45 N C -0.185 175.343 175.510 0.030 0.000 1.146 45 N CA 0.384 53.453 53.050 0.032 0.000 0.980 45 N CB 1.074 39.595 38.487 0.057 0.000 1.124 45 N HN 0.321 nan 8.380 nan 0.000 0.458 46 T N 0.351 114.890 114.554 -0.025 0.000 3.288 46 T HA 0.307 4.657 4.350 -0.000 0.000 0.293 46 T C 1.069 175.746 174.700 -0.038 0.000 1.008 46 T CA -0.440 61.653 62.100 -0.010 0.000 0.929 46 T CB 0.334 69.197 68.868 -0.009 0.000 1.152 46 T HN 0.583 nan 8.240 nan 0.000 0.517 47 R N -0.785 119.657 120.500 -0.097 0.000 2.215 47 R HA 0.350 4.690 4.340 -0.000 0.000 0.190 47 R C -0.489 175.764 176.300 -0.078 0.000 0.968 47 R CA -0.177 55.837 56.100 -0.143 0.000 1.122 47 R CB 0.410 30.537 30.300 -0.288 0.000 1.151 47 R HN 0.294 nan 8.270 nan 0.000 0.582 48 Y N 1.098 121.394 120.300 -0.007 0.000 2.480 48 Y HA -0.034 4.515 4.550 -0.000 0.000 0.338 48 Y C 1.769 177.674 175.900 0.009 0.000 1.220 48 Y CA 0.438 58.522 58.100 -0.027 0.000 1.430 48 Y CB 1.093 39.520 38.460 -0.056 0.000 1.311 48 Y HN 0.165 nan 8.280 nan 0.000 0.575 49 T N -1.918 112.764 114.554 0.212 0.000 3.054 49 T HA 0.064 4.414 4.350 -0.000 0.000 0.259 49 T C 0.092 174.955 174.700 0.272 0.000 1.092 49 T CA 1.038 63.271 62.100 0.221 0.000 1.121 49 T CB -0.266 68.759 68.868 0.262 0.000 0.912 49 T HN 0.798 nan 8.240 nan 0.000 0.489 50 H N -1.068 118.044 119.070 0.071 0.000 2.967 50 H HA 0.506 5.061 4.556 -0.001 0.000 0.318 50 H C -1.888 173.418 175.328 -0.036 0.000 1.375 50 H CA -1.515 54.548 56.048 0.025 0.000 1.132 50 H CB 0.429 30.194 29.762 0.004 0.000 1.848 50 H HN 0.127 nan 8.280 nan 0.000 0.524 51 I N 1.496 122.057 120.570 -0.015 0.000 2.353 51 I HA 0.147 4.316 4.170 -0.000 0.000 0.293 51 I C -0.366 175.726 176.117 -0.041 0.000 0.992 51 I CA -0.071 61.163 61.300 -0.110 0.000 1.268 51 I CB 1.139 39.144 38.000 0.008 0.000 1.387 51 I HN 0.409 nan 8.210 nan 0.000 0.478 52 D N 8.473 128.780 120.400 -0.155 0.000 2.505 52 D HA 0.330 4.969 4.640 -0.000 0.000 0.250 52 D C -2.026 174.184 176.300 -0.151 0.000 1.164 52 D CA -2.220 51.730 54.000 -0.083 0.000 0.870 52 D CB 2.324 43.080 40.800 -0.074 0.000 1.160 52 D HN 0.105 nan 8.370 nan 0.000 0.549 53 P HA -0.024 nan 4.420 nan 0.000 0.222 53 P C 0.853 177.858 177.300 -0.492 0.000 1.147 53 P CA 0.738 63.772 63.100 -0.110 0.000 0.790 53 P CB 0.321 32.086 31.700 0.109 0.000 0.780 54 A N -1.207 121.056 122.820 -0.930 0.000 2.167 54 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 54 A C 0.975 178.313 177.584 -0.410 0.000 1.151 54 A CA 0.930 52.225 52.037 -1.235 0.000 0.735 54 A CB -0.495 17.863 19.000 -1.070 0.000 0.802 54 A HN 0.174 nan 8.150 nan 0.000 0.467 55 K N -0.065 120.174 120.400 -0.269 0.000 2.259 55 K HA 0.376 4.695 4.320 -0.000 0.000 0.249 55 K C -0.454 175.999 176.600 -0.245 0.000 0.942 55 K CA -0.617 55.538 56.287 -0.219 0.000 0.816 55 K CB 1.670 34.032 32.500 -0.230 0.000 1.155 55 K HN 0.323 nan 8.250 nan 0.000 0.428 56 Q N 2.110 121.610 119.800 -0.500 0.000 2.296 56 Q HA 0.029 4.369 4.340 -0.000 0.000 0.262 56 Q C -0.854 174.954 176.000 -0.320 0.000 0.981 56 Q CA 0.303 55.709 55.803 -0.662 0.000 0.905 56 Q CB 0.637 28.644 28.738 -1.218 0.000 1.186 56 Q HN 0.453 nan 8.270 nan 0.000 0.399 57 Q N 3.778 123.462 119.800 -0.193 0.000 3.075 57 Q HA 0.107 4.447 4.340 -0.000 0.000 0.318 57 Q C -0.920 175.106 176.000 0.044 0.000 0.907 57 Q CA -0.276 55.431 55.803 -0.159 0.000 0.882 57 Q CB 0.998 29.432 28.738 -0.506 0.000 1.386 57 Q HN 0.761 nan 8.270 nan 0.000 0.408 58 D N 0.624 121.061 120.400 0.062 0.000 2.310 58 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 58 D C 0.829 177.178 176.300 0.081 0.000 0.965 58 D CA 1.016 55.056 54.000 0.068 0.000 0.879 58 D CB 0.508 41.336 40.800 0.047 0.000 0.921 58 D HN 0.281 nan 8.370 nan 0.000 0.510 59 E N -0.266 120.025 120.200 0.152 0.000 2.502 59 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 59 E C 1.520 178.197 176.600 0.129 0.000 1.062 59 E CA -0.131 56.316 56.400 0.079 0.000 0.867 59 E CB -0.028 29.640 29.700 -0.053 0.000 0.888 59 E HN 0.183 nan 8.360 nan 0.000 0.510 60 L N 0.370 121.743 121.223 0.250 0.000 2.079 60 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 60 L C 0.941 177.770 176.870 -0.069 0.000 1.081 60 L CA 1.481 56.431 54.840 0.184 0.000 0.752 60 L CB -0.473 41.646 42.059 0.100 0.000 0.896 60 L HN 0.170 nan 8.230 nan 0.000 0.433 61 T N -3.513 110.938 114.554 -0.171 0.000 2.942 61 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 61 T C -0.147 174.490 174.700 -0.105 0.000 1.044 61 T CA -0.605 61.338 62.100 -0.262 0.000 1.023 61 T CB 1.637 70.233 68.868 -0.454 0.000 1.123 61 T HN 0.104 nan 8.240 nan 0.000 0.512 62 S N 0.974 116.635 115.700 -0.065 0.000 2.503 62 S HA 0.603 5.073 4.470 -0.000 0.000 0.301 62 S C -0.822 173.776 174.600 -0.004 0.000 1.087 62 S CA -0.805 57.384 58.200 -0.018 0.000 1.042 62 S CB 1.261 64.468 63.200 0.012 0.000 1.043 62 S HN 0.768 nan 8.310 nan 0.000 0.489 63 L N 3.616 124.840 121.223 0.002 0.000 2.319 63 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 63 L C -0.960 175.940 176.870 0.051 0.000 1.099 63 L CA 0.170 55.016 54.840 0.009 0.000 0.828 63 L CB 0.618 42.674 42.059 -0.006 0.000 1.150 63 L HN 0.474 nan 8.230 nan 0.000 0.442 64 V N 5.194 125.163 119.914 0.092 0.000 2.656 64 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 64 V C -0.534 175.676 176.094 0.193 0.000 1.051 64 V CA -0.692 61.702 62.300 0.158 0.000 0.893 64 V CB 1.734 33.717 31.823 0.266 0.000 0.999 64 V HN 0.783 nan 8.190 nan 0.000 0.426 65 Q N 5.407 125.307 119.800 0.165 0.000 2.320 65 Q HA 0.462 4.801 4.340 -0.000 0.000 0.268 65 Q C -2.571 173.527 176.000 0.163 0.000 1.023 65 Q CA -1.669 54.238 55.803 0.173 0.000 0.744 65 Q CB 2.388 31.182 28.738 0.093 0.000 1.246 65 Q HN 0.580 nan 8.270 nan 0.000 0.462 66 P HA -0.033 nan 4.420 nan 0.000 0.267 66 P C -0.379 176.979 177.300 0.096 0.000 1.200 66 P CA -0.182 62.992 63.100 0.123 0.000 0.772 66 P CB 0.601 32.367 31.700 0.111 0.000 0.855 67 V N 3.166 123.118 119.914 0.065 0.000 2.617 67 V HA -0.080 4.040 4.120 -0.000 0.000 0.304 67 V C 0.718 176.860 176.094 0.080 0.000 1.040 67 V CA 0.325 62.662 62.300 0.061 0.000 1.149 67 V CB -0.578 31.272 31.823 0.044 0.000 0.914 67 V HN 0.543 nan 8.190 nan 0.000 0.487 68 D N 4.449 124.896 120.400 0.079 0.000 2.581 68 D HA 0.242 4.882 4.640 -0.000 0.000 0.238 68 D C 1.203 177.568 176.300 0.109 0.000 1.145 68 D CA 1.619 55.673 54.000 0.092 0.000 0.866 68 D CB 0.662 41.504 40.800 0.069 0.000 1.151 68 D HN 1.004 nan 8.370 nan 0.000 0.500 69 G N 2.556 111.448 108.800 0.153 0.000 2.195 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 69 G C 0.200 175.288 174.900 0.314 0.000 0.984 69 G CA -0.085 45.135 45.100 0.200 0.000 0.633 69 G HN 0.526 nan 8.290 nan 0.000 0.525 70 E N 1.457 121.786 120.200 0.215 0.000 2.212 70 E HA 0.546 4.896 4.350 -0.000 0.000 0.270 70 E C -2.372 174.193 176.600 -0.059 0.000 0.956 70 E CA -1.973 54.500 56.400 0.122 0.000 0.825 70 E CB 2.308 32.028 29.700 0.035 0.000 1.167 70 E HN 0.211 nan 8.360 nan 0.000 0.400 71 P HA 0.128 nan 4.420 nan 0.000 0.281 71 P C -1.120 175.930 177.300 -0.415 0.000 1.264 71 P CA -0.478 62.191 63.100 -0.718 0.000 0.824 71 P CB 0.610 31.424 31.700 -1.477 0.000 1.092 72 F N 1.735 121.335 119.950 -0.583 0.000 2.411 72 F HA 0.302 4.829 4.527 -0.000 0.000 0.350 72 F C -0.498 174.942 175.800 -0.600 0.000 1.114 72 F CA -0.490 57.112 58.000 -0.662 0.000 1.135 72 F CB 0.742 38.971 39.000 -1.286 0.000 1.120 72 F HN -0.042 nan 8.300 nan 0.000 0.495 73 V N 8.064 127.316 119.914 -1.104 0.000 2.385 73 V HA 0.164 4.284 4.120 -0.000 0.000 0.269 73 V C -0.295 175.105 176.094 -1.158 0.000 1.043 73 V CA -0.643 61.110 62.300 -0.911 0.000 0.906 73 V CB 0.836 32.218 31.823 -0.733 0.000 0.995 73 V HN 0.602 nan 8.190 nan 0.000 0.467 74 L N 6.496 127.349 121.223 -0.617 0.000 2.265 74 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 74 L C 0.002 176.649 176.870 -0.371 0.000 1.058 74 L CA 0.235 54.870 54.840 -0.341 0.000 0.809 74 L CB 0.502 42.551 42.059 -0.015 0.000 1.179 74 L HN 0.650 nan 8.230 nan 0.000 0.429 75 H N 4.632 123.666 119.070 -0.060 0.000 2.488 75 H HA 0.437 4.993 4.556 -0.000 0.000 0.347 75 H C -2.199 173.128 175.328 -0.001 0.000 1.174 75 H CA -1.822 54.198 56.048 -0.048 0.000 1.307 75 H CB 0.212 29.944 29.762 -0.051 0.000 1.517 75 H HN 0.495 nan 8.280 nan 0.000 0.554 76 P HA 0.016 nan 4.420 nan 0.000 0.264 76 P C 0.834 178.186 177.300 0.087 0.000 1.193 76 P CA 1.150 64.296 63.100 0.077 0.000 0.763 76 P CB 0.571 32.304 31.700 0.055 0.000 0.810 77 G N 1.461 110.310 108.800 0.083 0.000 2.184 77 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.264 77 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.264 77 G C 0.178 175.146 174.900 0.112 0.000 0.975 77 G CA -0.010 45.139 45.100 0.082 0.000 0.642 77 G HN 0.616 nan 8.290 nan 0.000 0.536 78 E N -0.482 119.805 120.200 0.145 0.000 2.301 78 E HA 0.613 4.963 4.350 -0.000 0.000 0.275 78 E C -0.888 175.864 176.600 0.252 0.000 1.030 78 E CA -1.002 55.513 56.400 0.192 0.000 0.852 78 E CB 0.491 30.326 29.700 0.224 0.000 1.060 78 E HN 0.228 nan 8.360 nan 0.000 0.401 79 F N 5.357 125.357 119.950 0.084 0.000 2.482 79 F HA 0.467 4.993 4.527 -0.001 0.000 0.331 79 F C -1.063 174.858 175.800 0.202 0.000 1.115 79 F CA -0.568 57.483 58.000 0.085 0.000 0.955 79 F CB 1.152 40.115 39.000 -0.062 0.000 1.136 79 F HN 0.246 nan 8.300 nan 0.000 0.452 80 V N 4.252 123.894 119.914 -0.452 0.000 3.130 80 V HA 0.640 4.759 4.120 -0.000 0.000 0.310 80 V C -1.577 174.222 176.094 -0.492 0.000 1.158 80 V CA -1.205 60.956 62.300 -0.231 0.000 1.029 80 V CB 1.978 33.800 31.823 -0.003 0.000 1.057 80 V HN 0.776 nan 8.190 nan 0.000 0.436 81 L N 2.569 123.668 121.223 -0.207 0.000 2.282 81 L HA 0.827 5.167 4.340 -0.000 0.000 0.288 81 L C 0.832 177.599 176.870 -0.172 0.000 1.033 81 L CA 0.112 54.844 54.840 -0.179 0.000 0.807 81 L CB 1.119 43.129 42.059 -0.081 0.000 1.209 81 L HN 1.048 nan 8.230 nan 0.000 0.423 82 G N 1.278 109.964 108.800 -0.189 0.000 2.971 82 G HA2 0.649 4.609 3.960 -0.000 0.000 0.235 82 G HA3 0.649 4.609 3.960 -0.000 0.000 0.235 82 G C -1.173 173.571 174.900 -0.261 0.000 1.351 82 G CA -0.373 44.525 45.100 -0.337 0.000 1.039 82 G HN 0.479 nan 8.290 nan 0.000 0.563 83 S N -1.712 113.822 115.700 -0.277 0.000 2.547 83 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 83 S C -0.241 174.336 174.600 -0.039 0.000 1.150 83 S CA -0.100 58.027 58.200 -0.121 0.000 0.850 83 S CB 1.117 64.231 63.200 -0.142 0.000 1.118 83 S HN 1.238 nan 8.310 nan 0.000 0.461 84 T N 1.955 116.576 114.554 0.112 0.000 2.919 84 T HA 0.310 4.660 4.350 -0.000 0.000 0.302 84 T C 1.526 176.350 174.700 0.207 0.000 1.031 84 T CA -0.446 61.762 62.100 0.180 0.000 1.127 84 T CB 0.689 69.774 68.868 0.363 0.000 0.952 84 T HN 0.663 nan 8.240 nan 0.000 0.540 85 L N 0.471 121.765 121.223 0.118 0.000 2.083 85 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 85 L C 0.833 177.738 176.870 0.058 0.000 1.083 85 L CA 1.403 56.303 54.840 0.100 0.000 0.752 85 L CB -0.156 41.931 42.059 0.046 0.000 0.899 85 L HN 0.719 nan 8.230 nan 0.000 0.433 86 E N 0.414 120.546 120.200 -0.112 0.000 2.343 86 E HA 0.283 4.633 4.350 -0.000 0.000 0.269 86 E C -0.758 175.339 176.600 -0.839 0.000 1.047 86 E CA -0.142 55.974 56.400 -0.473 0.000 0.874 86 E CB 1.422 30.685 29.700 -0.729 0.000 1.033 86 E HN 0.168 nan 8.360 nan 0.000 0.409 87 L N 3.682 124.377 121.223 -0.880 0.000 2.275 87 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 87 L C -1.263 175.241 176.870 -0.610 0.000 1.046 87 L CA -0.366 53.988 54.840 -0.809 0.000 0.805 87 L CB 0.211 41.942 42.059 -0.546 0.000 1.193 87 L HN 0.467 nan 8.230 nan 0.000 0.426 88 F N 2.017 121.907 119.950 -0.100 0.000 2.443 88 F HA 0.460 4.987 4.527 -0.000 0.000 0.335 88 F C 0.309 176.094 175.800 -0.024 0.000 1.104 88 F CA -0.555 57.446 58.000 0.002 0.000 1.013 88 F CB 2.059 41.130 39.000 0.117 0.000 1.136 88 F HN 0.245 nan 8.300 nan 0.000 0.470 89 T N 4.854 119.493 114.554 0.143 0.000 2.892 89 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 89 T C -0.396 174.365 174.700 0.102 0.000 1.033 89 T CA -0.588 61.549 62.100 0.061 0.000 0.991 89 T CB 0.457 69.320 68.868 -0.007 0.000 0.981 89 T HN 0.272 nan 8.240 nan 0.000 0.457 90 L N 5.148 126.452 121.223 0.136 0.000 2.357 90 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 90 L C -1.821 175.101 176.870 0.087 0.000 1.080 90 L CA -2.266 52.649 54.840 0.124 0.000 0.803 90 L CB 0.852 43.004 42.059 0.154 0.000 1.174 90 L HN 0.304 nan 8.230 nan 0.000 0.443 91 P HA 0.058 nan 4.420 nan 0.000 0.277 91 P C -0.400 176.933 177.300 0.055 0.000 1.271 91 P CA -0.336 62.791 63.100 0.046 0.000 0.795 91 P CB 0.569 32.286 31.700 0.029 0.000 1.101 92 D N -0.718 119.707 120.400 0.041 0.000 2.363 92 D HA -0.101 4.538 4.640 -0.000 0.000 0.226 92 D C 0.521 176.837 176.300 0.026 0.000 1.020 92 D CA 0.521 54.545 54.000 0.040 0.000 0.892 92 D CB -0.983 39.832 40.800 0.025 0.000 0.900 92 D HN 0.316 nan 8.370 nan 0.000 0.531 93 N N -0.201 118.513 118.700 0.023 0.000 2.238 93 N HA 0.127 4.866 4.740 -0.000 0.000 0.235 93 N C -0.727 174.793 175.510 0.017 0.000 1.209 93 N CA -0.410 52.648 53.050 0.013 0.000 0.879 93 N CB 0.285 38.776 38.487 0.006 0.000 1.136 93 N HN 0.013 nan 8.380 nan 0.000 0.517 94 L N 0.885 122.126 121.223 0.030 0.000 2.388 94 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 94 L C -0.758 176.141 176.870 0.049 0.000 0.998 94 L CA -1.239 53.623 54.840 0.037 0.000 0.817 94 L CB 1.911 43.995 42.059 0.043 0.000 1.338 94 L HN 0.225 nan 8.230 nan 0.000 0.414 95 A N 1.099 123.953 122.820 0.058 0.000 2.374 95 A HA 0.927 5.246 4.320 -0.000 0.000 0.317 95 A C -0.250 177.417 177.584 0.138 0.000 1.094 95 A CA -0.094 52.000 52.037 0.095 0.000 0.765 95 A CB 1.528 20.564 19.000 0.061 0.000 1.268 95 A HN 0.758 nan 8.150 nan 0.000 0.438 96 G N 0.321 109.191 108.800 0.118 0.000 2.454 96 G HA2 0.615 4.575 3.960 -0.000 0.000 0.329 96 G HA3 0.615 4.575 3.960 -0.000 0.000 0.329 96 G C -0.723 174.154 174.900 -0.038 0.000 1.177 96 G CA -0.693 44.419 45.100 0.020 0.000 0.951 96 G HN 0.676 nan 8.290 nan 0.000 0.485 97 R N 0.893 121.288 120.500 -0.175 0.000 2.439 97 R HA 0.263 4.603 4.340 -0.000 0.000 0.310 97 R C -1.355 174.792 176.300 -0.256 0.000 0.955 97 R CA -0.879 55.014 56.100 -0.344 0.000 0.853 97 R CB 2.017 32.060 30.300 -0.427 0.000 1.171 97 R HN 0.297 nan 8.270 nan 0.000 0.449 98 L N 4.926 125.993 121.223 -0.261 0.000 2.259 98 L HA 0.330 4.670 4.340 -0.000 0.000 0.288 98 L C -0.227 176.546 176.870 -0.161 0.000 1.051 98 L CA 0.199 54.909 54.840 -0.217 0.000 0.824 98 L CB 0.817 42.729 42.059 -0.246 0.000 1.206 98 L HN 0.642 nan 8.230 nan 0.000 0.429 99 E N 2.681 122.805 120.200 -0.127 0.000 2.239 99 E HA 0.503 4.853 4.350 -0.000 0.000 0.261 99 E C 0.172 176.732 176.600 -0.067 0.000 1.016 99 E CA -0.621 55.721 56.400 -0.097 0.000 0.882 99 E CB 1.329 30.977 29.700 -0.087 0.000 1.190 99 E HN 0.663 nan 8.360 nan 0.000 0.415 100 G N 0.359 109.123 108.800 -0.059 0.000 2.516 100 G HA2 0.296 4.255 3.960 -0.000 0.000 0.276 100 G HA3 0.296 4.255 3.960 -0.000 0.000 0.276 100 G C -0.419 174.463 174.900 -0.030 0.000 1.390 100 G CA -0.388 44.685 45.100 -0.044 0.000 1.050 100 G HN 0.233 nan 8.290 nan 0.000 0.519 101 K N -0.552 119.836 120.400 -0.019 0.000 2.371 101 K HA 0.358 4.677 4.320 -0.000 0.000 0.251 101 K C 0.709 177.303 176.600 -0.010 0.000 0.934 101 K CA -0.618 55.663 56.287 -0.010 0.000 0.798 101 K CB 2.053 34.554 32.500 0.002 0.000 1.204 101 K HN 0.377 nan 8.250 nan 0.000 0.427 102 S N 1.408 117.103 115.700 -0.008 0.000 2.400 102 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 102 S C 1.538 176.138 174.600 -0.001 0.000 1.025 102 S CA 1.940 60.136 58.200 -0.007 0.000 0.993 102 S CB -0.071 63.126 63.200 -0.005 0.000 0.808 102 S HN 0.627 nan 8.310 nan 0.000 0.478 103 S N 1.138 116.840 115.700 0.003 0.000 2.383 103 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 103 S C 1.700 176.307 174.600 0.012 0.000 1.030 103 S CA 1.468 59.673 58.200 0.009 0.000 1.002 103 S CB -0.371 62.837 63.200 0.013 0.000 0.829 103 S HN 0.502 nan 8.310 nan 0.000 0.467 104 L N 0.391 121.620 121.223 0.011 0.000 2.127 104 L HA 0.083 4.423 4.340 -0.000 0.000 0.203 104 L C 2.784 179.655 176.870 0.002 0.000 1.080 104 L CA 0.939 55.787 54.840 0.013 0.000 0.768 104 L CB -1.088 40.980 42.059 0.015 0.000 0.924 104 L HN 0.389 nan 8.230 nan 0.000 0.444 105 G N 0.297 109.092 108.800 -0.008 0.000 2.450 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 105 G C 1.692 176.589 174.900 -0.004 0.000 1.130 105 G CA 0.425 45.517 45.100 -0.014 0.000 0.760 105 G HN 0.299 nan 8.290 nan 0.000 0.557 106 R N -0.380 120.120 120.500 0.001 0.000 2.237 106 R HA 0.166 4.506 4.340 -0.000 0.000 0.219 106 R C 1.898 178.203 176.300 0.008 0.000 1.080 106 R CA 0.363 56.466 56.100 0.005 0.000 0.995 106 R CB -0.162 30.142 30.300 0.006 0.000 0.875 106 R HN 0.355 nan 8.270 nan 0.000 0.462 107 L N -1.052 120.177 121.223 0.010 0.000 2.607 107 L HA 0.252 4.591 4.340 -0.000 0.000 0.228 107 L C 1.007 177.883 176.870 0.011 0.000 1.123 107 L CA 0.283 55.131 54.840 0.014 0.000 0.890 107 L CB 0.485 42.556 42.059 0.020 0.000 1.103 107 L HN 0.409 nan 8.230 nan 0.000 0.468 108 G N 1.178 109.983 108.800 0.008 0.000 2.141 108 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 108 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 108 G C -0.279 174.625 174.900 0.006 0.000 0.984 108 G CA -0.093 45.013 45.100 0.009 0.000 0.660 108 G HN 0.149 nan 8.290 nan 0.000 0.525 109 L N 1.577 122.800 121.223 -0.000 0.000 2.262 109 L HA 0.769 5.109 4.340 -0.000 0.000 0.288 109 L C -0.070 176.777 176.870 -0.038 0.000 1.035 109 L CA -0.927 53.909 54.840 -0.006 0.000 0.820 109 L CB 0.807 42.871 42.059 0.008 0.000 1.204 109 L HN 0.133 nan 8.230 nan 0.000 0.424 110 L N 4.855 126.030 121.223 -0.081 0.000 2.305 110 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 110 L C 0.024 176.740 176.870 -0.257 0.000 1.013 110 L CA -0.538 54.186 54.840 -0.193 0.000 0.819 110 L CB 1.708 43.580 42.059 -0.311 0.000 1.227 110 L HN 0.488 nan 8.230 nan 0.000 0.417 111 T N 1.980 116.421 114.554 -0.188 0.000 2.728 111 T HA 0.212 4.562 4.350 -0.000 0.000 0.296 111 T C 0.976 175.579 174.700 -0.163 0.000 0.940 111 T CA -0.345 61.673 62.100 -0.137 0.000 1.013 111 T CB 0.529 69.358 68.868 -0.066 0.000 0.912 111 T HN 0.433 nan 8.240 nan 0.000 0.484 112 H N 2.119 121.230 119.070 0.067 0.000 2.294 112 H HA 0.029 4.584 4.556 -0.000 0.000 0.306 112 H C 1.292 176.625 175.328 0.008 0.000 1.065 112 H CA 0.766 56.848 56.048 0.056 0.000 1.343 112 H CB -0.189 29.642 29.762 0.115 0.000 1.396 112 H HN 0.643 nan 8.280 nan 0.000 0.506 113 S N 0.518 116.294 115.700 0.126 0.000 3.477 113 S HA -0.206 4.264 4.470 -0.000 0.000 0.371 113 S C 1.560 176.169 174.600 0.016 0.000 0.965 113 S CA 0.775 58.987 58.200 0.021 0.000 1.239 113 S CB -1.386 61.776 63.200 -0.062 0.000 0.918 113 S HN 0.671 nan 8.310 nan 0.000 0.498 114 T N 0.727 115.318 114.554 0.060 0.000 2.721 114 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 114 T C 1.879 176.583 174.700 0.006 0.000 1.038 114 T CA 2.104 64.221 62.100 0.029 0.000 1.145 114 T CB -0.308 68.564 68.868 0.008 0.000 0.858 114 T HN 0.865 nan 8.240 nan 0.000 0.459 115 A N -0.567 122.253 122.820 0.000 0.000 2.067 115 A HA 0.427 4.747 4.320 -0.000 0.000 0.217 115 A C 2.334 179.915 177.584 -0.005 0.000 1.156 115 A CA 1.508 53.552 52.037 0.011 0.000 0.683 115 A CB -1.098 17.905 19.000 0.006 0.000 0.808 115 A HN 1.081 nan 8.150 nan 0.000 0.455 116 G N -1.048 107.694 108.800 -0.097 0.000 3.639 116 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.224 116 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.224 116 G C 0.219 174.885 174.900 -0.390 0.000 1.339 116 G CA 0.735 45.673 45.100 -0.269 0.000 0.933 116 G HN 0.520 nan 8.290 nan 0.000 0.568 117 F N 1.860 121.751 119.950 -0.099 0.000 2.404 117 F HA 0.629 5.156 4.527 -0.000 0.000 0.339 117 F C 0.558 176.232 175.800 -0.210 0.000 1.105 117 F CA -1.060 56.865 58.000 -0.125 0.000 1.087 117 F CB 1.285 40.237 39.000 -0.080 0.000 1.143 117 F HN -0.035 nan 8.300 nan 0.000 0.491 118 I N 3.443 123.985 120.570 -0.047 0.000 2.301 118 I HA 0.126 4.295 4.170 -0.000 0.000 0.292 118 I C 0.098 176.166 176.117 -0.082 0.000 1.046 118 I CA -0.896 60.259 61.300 -0.242 0.000 1.282 118 I CB -0.038 37.798 38.000 -0.272 0.000 1.409 118 I HN 0.492 nan 8.210 nan 0.000 0.484 119 D N 8.555 128.868 120.400 -0.146 0.000 2.399 119 D HA 0.116 4.756 4.640 -0.000 0.000 0.241 119 D C -2.208 174.160 176.300 0.112 0.000 1.133 119 D CA -0.844 53.161 54.000 0.009 0.000 0.890 119 D CB 0.659 41.489 40.800 0.050 0.000 1.201 119 D HN 0.198 nan 8.370 nan 0.000 0.432 120 P HA 0.014 nan 4.420 nan 0.000 0.260 120 P C 0.806 178.221 177.300 0.192 0.000 1.172 120 P CA 0.774 63.948 63.100 0.123 0.000 0.760 120 P CB 0.366 32.113 31.700 0.079 0.000 0.773 121 G N 2.588 111.498 108.800 0.183 0.000 2.176 121 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 121 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 121 G C 0.001 175.046 174.900 0.242 0.000 0.986 121 G CA -0.481 44.730 45.100 0.186 0.000 0.643 121 G HN 0.546 nan 8.290 nan 0.000 0.522 122 F N 2.471 122.501 119.950 0.133 0.000 2.538 122 F HA 0.628 5.155 4.527 -0.000 0.000 0.371 122 F C 0.380 176.248 175.800 0.113 0.000 1.087 122 F CA 0.157 58.219 58.000 0.103 0.000 1.250 122 F CB 1.424 40.349 39.000 -0.125 0.000 1.110 122 F HN 0.138 nan 8.300 nan 0.000 0.570 123 S N 4.158 119.353 115.700 -0.841 0.000 2.594 123 S HA 0.848 5.318 4.470 -0.000 0.000 0.296 123 S C -0.431 173.598 174.600 -0.953 0.000 1.124 123 S CA 0.234 58.020 58.200 -0.690 0.000 1.011 123 S CB 0.737 63.785 63.200 -0.254 0.000 1.016 123 S HN 1.482 nan 8.310 nan 0.000 0.485 124 G N 3.148 111.591 108.800 -0.596 0.000 2.368 124 G HA2 0.168 4.128 3.960 -0.000 0.000 0.302 124 G HA3 0.168 4.128 3.960 -0.000 0.000 0.302 124 G C -1.609 173.396 174.900 0.175 0.000 1.329 124 G CA -0.999 43.996 45.100 -0.175 0.000 0.935 124 G HN 0.751 nan 8.290 nan 0.000 0.590 125 H N -0.799 118.395 119.070 0.206 0.000 2.679 125 H HA 0.404 4.959 4.556 -0.000 0.000 0.369 125 H C 0.153 175.703 175.328 0.371 0.000 1.178 125 H CA 0.483 56.693 56.048 0.269 0.000 1.419 125 H CB 1.324 31.157 29.762 0.117 0.000 1.458 125 H HN 0.279 nan 8.280 nan 0.000 0.605 126 I N 1.620 122.435 120.570 0.408 0.000 2.359 126 I HA 0.053 4.223 4.170 -0.000 0.000 0.294 126 I C 0.372 176.527 176.117 0.063 0.000 0.987 126 I CA -0.357 61.037 61.300 0.157 0.000 1.225 126 I CB 1.497 39.495 38.000 -0.002 0.000 1.366 126 I HN 0.429 nan 8.210 nan 0.000 0.466 127 T N 7.465 122.002 114.554 -0.028 0.000 2.749 127 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 127 T C -0.043 174.616 174.700 -0.068 0.000 0.936 127 T CA -0.328 61.735 62.100 -0.062 0.000 1.060 127 T CB 0.237 69.040 68.868 -0.108 0.000 0.904 127 T HN 0.260 nan 8.240 nan 0.000 0.500 128 L N 3.939 125.122 121.223 -0.066 0.000 2.264 128 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 128 L C 0.558 177.397 176.870 -0.052 0.000 1.044 128 L CA -0.658 54.152 54.840 -0.051 0.000 0.807 128 L CB 0.913 42.942 42.059 -0.050 0.000 1.192 128 L HN 0.589 nan 8.230 nan 0.000 0.425 129 E N 5.267 125.484 120.200 0.028 0.000 2.105 129 E HA 0.430 4.780 4.350 -0.000 0.000 0.285 129 E C -1.042 175.615 176.600 0.094 0.000 1.055 129 E CA -0.147 56.308 56.400 0.091 0.000 0.843 129 E CB 0.900 30.870 29.700 0.449 0.000 1.067 129 E HN 0.408 nan 8.360 nan 0.000 0.398 130 L N 2.310 123.438 121.223 -0.159 0.000 2.362 130 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 130 L C -0.267 176.635 176.870 0.053 0.000 0.998 130 L CA -0.653 54.165 54.840 -0.037 0.000 0.820 130 L CB 1.926 43.958 42.059 -0.046 0.000 1.270 130 L HN 0.388 nan 8.230 nan 0.000 0.415 131 S N 1.553 117.358 115.700 0.175 0.000 2.536 131 S HA 0.457 4.927 4.470 -0.000 0.000 0.298 131 S C -0.861 173.813 174.600 0.123 0.000 1.083 131 S CA -0.711 57.651 58.200 0.270 0.000 0.995 131 S CB 1.903 65.390 63.200 0.478 0.000 1.058 131 S HN 0.582 nan 8.310 nan 0.000 0.488 132 N N 1.720 120.492 118.700 0.121 0.000 2.444 132 N HA 0.292 5.032 4.740 -0.000 0.000 0.262 132 N C 0.112 175.667 175.510 0.075 0.000 0.974 132 N CA -0.666 52.427 53.050 0.071 0.000 0.933 132 N CB 1.310 39.829 38.487 0.054 0.000 1.137 132 N HN 0.450 nan 8.380 nan 0.000 0.498 133 V N 1.044 120.991 119.914 0.055 0.000 3.427 133 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 133 V C 0.867 176.983 176.094 0.036 0.000 1.412 133 V CA -0.151 62.182 62.300 0.054 0.000 1.086 133 V CB -0.477 31.379 31.823 0.055 0.000 0.964 133 V HN 0.559 nan 8.190 nan 0.000 0.439 134 A N 2.562 125.400 122.820 0.030 0.000 2.257 134 A HA 0.513 4.833 4.320 -0.000 0.000 0.290 134 A C 1.277 178.875 177.584 0.023 0.000 1.201 134 A CA 0.115 52.165 52.037 0.022 0.000 0.863 134 A CB 0.174 19.183 19.000 0.016 0.000 1.256 134 A HN 0.525 nan 8.150 nan 0.000 0.506 135 N N -1.029 117.681 118.700 0.018 0.000 2.353 135 N HA 0.108 4.847 4.740 -0.000 0.000 0.185 135 N C -0.277 175.243 175.510 0.016 0.000 1.098 135 N CA 0.380 53.441 53.050 0.017 0.000 0.872 135 N CB -0.288 38.207 38.487 0.014 0.000 0.970 135 N HN 0.449 nan 8.380 nan 0.000 0.467 136 L N 0.656 121.886 121.223 0.012 0.000 2.341 136 L HA 0.554 4.893 4.340 -0.000 0.000 0.267 136 L C -2.403 174.463 176.870 -0.006 0.000 1.009 136 L CA -2.445 52.398 54.840 0.005 0.000 0.819 136 L CB 2.524 44.583 42.059 0.001 0.000 1.323 136 L HN -0.154 nan 8.230 nan 0.000 0.425 137 P HA 0.220 nan 4.420 nan 0.000 0.272 137 P C -1.033 176.207 177.300 -0.099 0.000 1.223 137 P CA 0.048 63.098 63.100 -0.082 0.000 0.784 137 P CB 0.906 32.536 31.700 -0.116 0.000 0.923 138 I N 1.148 121.634 120.570 -0.140 0.000 2.436 138 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 138 I C 0.540 176.538 176.117 -0.198 0.000 1.010 138 I CA -0.716 60.517 61.300 -0.112 0.000 1.098 138 I CB 1.905 39.871 38.000 -0.057 0.000 1.266 138 I HN 0.259 nan 8.210 nan 0.000 0.434 139 T N 5.338 119.766 114.554 -0.210 0.000 2.738 139 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 139 T C -0.196 174.226 174.700 -0.463 0.000 0.914 139 T CA -0.570 61.279 62.100 -0.418 0.000 1.052 139 T CB -0.049 68.528 68.868 -0.486 0.000 0.897 139 T HN 0.307 nan 8.240 nan 0.000 0.522 140 L N 4.061 125.051 121.223 -0.388 0.000 2.281 140 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 140 L C -0.368 176.342 176.870 -0.266 0.000 1.074 140 L CA -0.868 53.859 54.840 -0.188 0.000 0.817 140 L CB 0.373 42.413 42.059 -0.032 0.000 1.168 140 L HN 0.703 nan 8.230 nan 0.000 0.434 141 W N 5.211 126.567 121.300 0.094 0.000 2.316 141 W HA 0.362 5.021 4.660 -0.000 0.000 0.308 141 W C -1.960 174.644 176.519 0.142 0.000 1.106 141 W CA -1.993 55.410 57.345 0.098 0.000 1.262 141 W CB 0.474 29.968 29.460 0.058 0.000 1.233 141 W HN 0.266 nan 8.180 nan 0.000 0.447 142 P HA 0.014 nan 4.420 nan 0.000 0.265 142 P C 0.963 178.397 177.300 0.222 0.000 1.187 142 P CA 1.720 64.986 63.100 0.277 0.000 0.766 142 P CB 0.669 32.513 31.700 0.239 0.000 0.820 143 G N 1.671 110.561 108.800 0.149 0.000 2.241 143 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 143 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 143 G C 0.242 175.202 174.900 0.101 0.000 0.998 143 G CA 0.279 45.442 45.100 0.105 0.000 0.621 143 G HN 0.668 nan 8.290 nan 0.000 0.519 144 M N 0.612 120.301 119.600 0.148 0.000 2.240 144 M HA 0.609 5.088 4.480 -0.000 0.000 0.333 144 M C 0.318 176.674 176.300 0.092 0.000 1.110 144 M CA -0.139 55.236 55.300 0.126 0.000 1.173 144 M CB 0.322 33.039 32.600 0.194 0.000 1.458 144 M HN 0.072 nan 8.290 nan 0.000 0.458 145 K N 1.685 122.125 120.400 0.066 0.000 2.448 145 K HA 0.159 4.479 4.320 -0.000 0.000 0.278 145 K C -0.048 176.590 176.600 0.064 0.000 1.009 145 K CA -0.081 56.240 56.287 0.056 0.000 0.995 145 K CB 0.801 33.324 32.500 0.038 0.000 0.917 145 K HN 0.692 nan 8.250 nan 0.000 0.481 146 I N 0.468 121.073 120.570 0.058 0.000 4.655 146 I HA 0.220 4.390 4.170 -0.000 0.000 0.333 146 I C 0.225 176.358 176.117 0.027 0.000 1.312 146 I CA 0.269 61.599 61.300 0.052 0.000 1.270 146 I CB 1.176 39.212 38.000 0.060 0.000 1.318 146 I HN 0.796 nan 8.210 nan 0.000 0.456 147 G N 0.611 109.426 108.800 0.025 0.000 2.428 147 G HA2 0.492 4.451 3.960 -0.000 0.000 0.305 147 G HA3 0.492 4.451 3.960 -0.000 0.000 0.305 147 G C -1.965 172.939 174.900 0.006 0.000 1.260 147 G CA -0.344 44.757 45.100 0.002 0.000 0.853 147 G HN 0.239 nan 8.290 nan 0.000 0.480 148 Q N -1.049 118.739 119.800 -0.019 0.000 2.340 148 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 148 Q C -2.030 173.935 176.000 -0.057 0.000 1.048 148 Q CA -0.981 54.814 55.803 -0.014 0.000 0.832 148 Q CB 2.683 31.417 28.738 -0.007 0.000 1.373 148 Q HN 0.743 nan 8.270 nan 0.000 0.409 149 L N 1.924 123.116 121.223 -0.051 0.000 2.282 149 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 149 L C -1.416 175.421 176.870 -0.056 0.000 1.033 149 L CA -0.144 54.629 54.840 -0.112 0.000 0.807 149 L CB 1.307 43.270 42.059 -0.159 0.000 1.209 149 L HN 0.926 nan 8.230 nan 0.000 0.423 150 C N 5.862 125.118 119.300 -0.074 0.000 2.417 150 C HA 0.711 5.171 4.460 -0.000 0.000 0.324 150 C C -0.082 174.896 174.990 -0.020 0.000 1.240 150 C CA -1.128 57.869 59.018 -0.036 0.000 1.632 150 C CB 1.137 28.851 27.740 -0.044 0.000 2.241 150 C HN 0.672 nan 8.230 nan 0.000 0.499 151 M N 3.288 122.895 119.600 0.011 0.000 2.336 151 M HA 0.586 5.066 4.480 -0.000 0.000 0.342 151 M C -0.747 175.582 176.300 0.048 0.000 1.128 151 M CA -0.573 54.747 55.300 0.033 0.000 1.016 151 M CB 1.052 33.672 32.600 0.033 0.000 1.665 151 M HN 0.506 nan 8.290 nan 0.000 0.445 152 L N 2.728 123.995 121.223 0.074 0.000 2.346 152 L HA 0.555 4.895 4.340 -0.000 0.000 0.274 152 L C 0.464 177.362 176.870 0.046 0.000 1.007 152 L CA -0.543 54.339 54.840 0.070 0.000 0.818 152 L CB 1.512 43.640 42.059 0.114 0.000 1.284 152 L HN 0.544 nan 8.230 nan 0.000 0.424 153 R N 2.326 122.844 120.500 0.030 0.000 2.490 153 R HA 0.440 4.780 4.340 -0.000 0.000 0.280 153 R C -0.779 175.524 176.300 0.006 0.000 1.077 153 R CA -0.498 55.612 56.100 0.017 0.000 1.065 153 R CB 0.553 30.860 30.300 0.012 0.000 1.003 153 R HN 0.484 nan 8.270 nan 0.000 0.470 154 L N 1.462 122.684 121.223 -0.002 0.000 2.399 154 L HA 0.120 4.460 4.340 -0.000 0.000 0.266 154 L C 2.036 178.897 176.870 -0.014 0.000 1.114 154 L CA -0.296 54.534 54.840 -0.017 0.000 0.804 154 L CB 1.307 43.353 42.059 -0.020 0.000 1.146 154 L HN 0.809 nan 8.230 nan 0.000 0.451 155 T N -2.406 112.136 114.554 -0.020 0.000 2.849 155 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 155 T C 0.647 175.338 174.700 -0.015 0.000 1.066 155 T CA 0.917 63.007 62.100 -0.016 0.000 1.130 155 T CB -0.185 68.672 68.868 -0.019 0.000 0.864 155 T HN 0.711 nan 8.240 nan 0.000 0.481 156 S N -0.481 115.208 115.700 -0.018 0.000 2.595 156 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 156 S C -3.531 171.057 174.600 -0.019 0.000 1.145 156 S CA -1.634 56.555 58.200 -0.018 0.000 0.825 156 S CB 1.006 64.194 63.200 -0.020 0.000 1.107 156 S HN 0.031 nan 8.310 nan 0.000 0.461 157 P HA 0.239 nan 4.420 nan 0.000 0.266 157 P C -0.276 177.007 177.300 -0.028 0.000 1.195 157 P CA -0.001 63.088 63.100 -0.018 0.000 0.768 157 P CB 0.448 32.137 31.700 -0.018 0.000 0.838 158 S N 1.500 117.189 115.700 -0.019 0.000 2.525 158 S HA -0.050 4.419 4.470 -0.000 0.000 0.285 158 S C 1.373 175.933 174.600 -0.066 0.000 1.283 158 S CA -0.153 58.033 58.200 -0.023 0.000 1.072 158 S CB -0.135 63.074 63.200 0.015 0.000 0.867 158 S HN 0.503 nan 8.310 nan 0.000 0.492 159 E N 2.850 122.975 120.200 -0.124 0.000 2.077 159 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 159 E C -0.074 176.225 176.600 -0.502 0.000 0.989 159 E CA 0.957 57.168 56.400 -0.315 0.000 0.800 159 E CB 0.065 29.555 29.700 -0.349 0.000 0.746 159 E HN 0.759 nan 8.360 nan 0.000 0.452 160 H N 0.039 119.114 119.070 0.007 0.000 2.716 160 H HA 0.294 4.850 4.556 -0.000 0.000 0.260 160 H C -2.400 172.942 175.328 0.022 0.000 1.280 160 H CA -2.042 54.010 56.048 0.006 0.000 1.506 160 H CB 0.986 30.745 29.762 -0.006 0.000 1.514 160 H HN 0.147 nan 8.280 nan 0.000 0.502 161 P HA -0.045 nan 4.420 nan 0.000 0.273 161 P C 0.111 177.507 177.300 0.160 0.000 1.250 161 P CA -0.397 62.781 63.100 0.129 0.000 0.793 161 P CB 0.708 32.471 31.700 0.106 0.000 1.011 162 Y N 0.658 121.021 120.300 0.106 0.000 2.810 162 Y HA 0.194 4.744 4.550 -0.000 0.000 0.332 162 Y C 1.747 177.710 175.900 0.105 0.000 1.243 162 Y CA 2.390 60.570 58.100 0.133 0.000 1.537 162 Y CB -0.470 38.124 38.460 0.224 0.000 1.265 162 Y HN 0.751 nan 8.280 nan 0.000 0.572 163 G N 2.427 110.991 108.800 -0.393 0.000 2.259 163 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 163 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 163 G C 0.213 175.035 174.900 -0.131 0.000 1.001 163 G CA 0.044 45.019 45.100 -0.209 0.000 0.627 163 G HN 1.177 nan 8.290 nan 0.000 0.501 164 S N 0.841 116.491 115.700 -0.084 0.000 2.585 164 S HA 0.562 5.032 4.470 -0.000 0.000 0.273 164 S C 1.747 176.294 174.600 -0.089 0.000 1.339 164 S CA 0.895 59.070 58.200 -0.041 0.000 1.028 164 S CB 1.630 64.854 63.200 0.040 0.000 0.906 164 S HN 1.521 nan 8.310 nan 0.000 0.528 165 S N 1.658 117.311 115.700 -0.078 0.000 2.423 165 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 165 S C 1.748 176.275 174.600 -0.121 0.000 1.014 165 S CA 0.710 58.852 58.200 -0.096 0.000 0.965 165 S CB -0.555 62.600 63.200 -0.074 0.000 0.785 165 S HN 0.827 nan 8.310 nan 0.000 0.495 166 R N 2.138 122.543 120.500 -0.157 0.000 2.148 166 R HA 0.230 4.570 4.340 -0.000 0.000 0.227 166 R C 2.128 178.332 176.300 -0.159 0.000 1.103 166 R CA 1.247 57.209 56.100 -0.230 0.000 0.983 166 R CB -0.917 29.070 30.300 -0.523 0.000 0.874 166 R HN 0.451 nan 8.270 nan 0.000 0.451 167 A N -0.447 122.305 122.820 -0.112 0.000 2.016 167 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 167 A C 1.648 179.164 177.584 -0.113 0.000 1.162 167 A CA 0.804 52.792 52.037 -0.081 0.000 0.662 167 A CB -0.663 18.297 19.000 -0.067 0.000 0.812 167 A HN 0.561 nan 8.150 nan 0.000 0.450 168 G N -0.193 108.521 108.800 -0.143 0.000 2.198 168 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.260 168 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.260 168 G C 0.292 175.077 174.900 -0.191 0.000 1.025 168 G CA 0.404 45.419 45.100 -0.142 0.000 0.769 168 G HN 0.752 nan 8.290 nan 0.000 0.507 169 S N -0.664 114.852 115.700 -0.307 0.000 2.558 169 S HA 0.242 4.712 4.470 -0.000 0.000 0.291 169 S C 1.423 175.830 174.600 -0.323 0.000 1.306 169 S CA 0.693 58.612 58.200 -0.467 0.000 1.056 169 S CB 1.285 63.794 63.200 -1.151 0.000 0.836 169 S HN 0.576 nan 8.310 nan 0.000 0.504 170 K N 1.065 121.274 120.400 -0.319 0.000 2.335 170 K HA 0.122 4.442 4.320 -0.000 0.000 0.195 170 K C 0.192 176.484 176.600 -0.513 0.000 1.058 170 K CA 0.656 56.601 56.287 -0.571 0.000 0.988 170 K CB 0.219 32.098 32.500 -1.036 0.000 0.880 170 K HN 0.666 nan 8.250 nan 0.000 0.513 171 Y N 0.511 120.997 120.300 0.310 0.000 2.612 171 Y HA 0.206 4.756 4.550 -0.000 0.000 0.250 171 Y C 0.156 176.307 175.900 0.418 0.000 1.175 171 Y CA -1.002 57.305 58.100 0.345 0.000 1.205 171 Y CB 0.414 39.089 38.460 0.358 0.000 1.201 171 Y HN -0.092 nan 8.280 nan 0.000 0.532 172 Q N 1.402 121.495 119.800 0.489 0.000 2.263 172 Q HA 0.307 4.646 4.340 -0.000 0.000 0.289 172 Q C 1.259 177.337 176.000 0.130 0.000 1.061 172 Q CA 1.526 57.520 55.803 0.317 0.000 0.927 172 Q CB 0.431 29.262 28.738 0.155 0.000 1.154 172 Q HN 0.654 nan 8.270 nan 0.000 0.378 173 G N 2.709 111.513 108.800 0.006 0.000 2.176 173 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 173 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 173 G C -0.247 174.702 174.900 0.082 0.000 0.979 173 G CA 0.315 45.422 45.100 0.011 0.000 0.641 173 G HN 0.878 nan 8.290 nan 0.000 0.530 174 Q N 0.054 119.950 119.800 0.161 0.000 2.286 174 Q HA 0.491 4.831 4.340 -0.000 0.000 0.290 174 Q C 1.113 177.220 176.000 0.179 0.000 1.049 174 Q CA -0.052 55.866 55.803 0.192 0.000 0.923 174 Q CB 0.656 29.557 28.738 0.273 0.000 1.183 174 Q HN 0.247 nan 8.270 nan 0.000 0.383 175 R N 2.401 122.942 120.500 0.069 0.000 2.308 175 R HA 0.298 4.638 4.340 -0.000 0.000 0.202 175 R C 0.484 176.610 176.300 -0.289 0.000 0.898 175 R CA 0.741 56.783 56.100 -0.097 0.000 1.046 175 R CB 0.698 30.942 30.300 -0.093 0.000 1.026 175 R HN 0.777 nan 8.270 nan 0.000 0.512 176 G N 1.114 109.849 108.800 -0.108 0.000 3.022 176 G HA2 0.417 4.377 3.960 -0.000 0.000 0.284 176 G HA3 0.417 4.377 3.960 -0.000 0.000 0.284 176 G C -2.707 172.162 174.900 -0.053 0.000 1.375 176 G CA -1.178 43.846 45.100 -0.126 0.000 0.902 176 G HN -0.210 nan 8.290 nan 0.000 0.538 177 P HA 0.176 nan 4.420 nan 0.000 0.249 177 P C 0.117 177.398 177.300 -0.031 0.000 1.737 177 P CA 0.015 63.072 63.100 -0.072 0.000 1.128 177 P CB -0.586 31.042 31.700 -0.120 0.000 1.942 178 T N 4.607 119.170 114.554 0.015 0.000 2.905 178 T HA 0.074 4.424 4.350 -0.000 0.000 0.299 178 T C -1.938 172.813 174.700 0.085 0.000 1.024 178 T CA -0.410 61.745 62.100 0.091 0.000 1.151 178 T CB -0.759 68.253 68.868 0.240 0.000 0.987 178 T HN 0.261 nan 8.240 nan 0.000 0.535 179 P HA 0.061 nan 4.420 nan 0.000 0.267 179 P C 0.117 177.547 177.300 0.217 0.000 1.201 179 P CA -0.219 62.948 63.100 0.112 0.000 0.775 179 P CB 0.362 32.120 31.700 0.097 0.000 0.854 180 S N 1.678 117.504 115.700 0.210 0.000 2.573 180 S HA -0.061 4.409 4.470 -0.000 0.000 0.297 180 S C 0.596 175.393 174.600 0.327 0.000 1.280 180 S CA 0.224 58.593 58.200 0.282 0.000 1.061 180 S CB -0.281 63.058 63.200 0.232 0.000 0.812 180 S HN 0.273 nan 8.310 nan 0.000 0.500 181 R N 2.392 123.060 120.500 0.280 0.000 2.700 181 R HA 0.133 4.472 4.340 -0.000 0.000 0.377 181 R C 1.720 177.857 176.300 -0.272 0.000 1.130 181 R CA 0.350 56.358 56.100 -0.153 0.000 1.055 181 R CB 0.095 30.198 30.300 -0.329 0.000 1.387 181 R HN 0.801 nan 8.270 nan 0.000 0.580 182 S N 0.049 115.776 115.700 0.045 0.000 2.419 182 S HA -0.253 4.217 4.470 -0.000 0.000 0.235 182 S C 1.879 176.562 174.600 0.138 0.000 1.019 182 S CA 1.028 59.307 58.200 0.130 0.000 0.982 182 S CB -0.440 62.897 63.200 0.228 0.000 0.789 182 S HN 0.664 nan 8.310 nan 0.000 0.490 183 Y N 1.049 121.405 120.300 0.094 0.000 2.439 183 Y HA 0.282 4.832 4.550 -0.000 0.000 0.292 183 Y C 1.015 176.977 175.900 0.103 0.000 1.130 183 Y CA -0.327 57.793 58.100 0.033 0.000 1.254 183 Y CB -0.909 37.517 38.460 -0.056 0.000 1.000 183 Y HN 0.228 nan 8.280 nan 0.000 0.554 184 Q N 2.570 122.084 119.800 -0.477 0.000 2.286 184 Q HA 0.052 4.392 4.340 -0.000 0.000 0.267 184 Q C -0.041 175.924 176.000 -0.057 0.000 1.028 184 Q CA 0.088 55.739 55.803 -0.254 0.000 0.901 184 Q CB 0.182 28.683 28.738 -0.395 0.000 1.183 184 Q HN 0.476 nan 8.270 nan 0.000 0.392 185 N N 1.438 120.150 118.700 0.020 0.000 2.708 185 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 185 N C -0.535 175.010 175.510 0.059 0.000 1.123 185 N CA 0.726 53.792 53.050 0.027 0.000 0.739 185 N CB -1.346 37.124 38.487 -0.027 0.000 1.113 185 N HN 0.554 nan 8.380 nan 0.000 0.561 186 F N 1.894 121.837 119.950 -0.013 0.000 2.604 186 F HA 0.024 4.551 4.527 -0.000 0.000 0.393 186 F C 1.260 177.068 175.800 0.014 0.000 1.043 186 F CA 0.152 58.159 58.000 0.012 0.000 1.227 186 F CB 0.290 39.318 39.000 0.045 0.000 1.016 186 F HN 0.162 nan 8.300 nan 0.000 0.556 187 I N 4.356 124.592 120.570 -0.557 0.000 2.910 187 I HA 0.737 4.906 4.170 -0.000 0.000 0.310 187 I C -0.918 174.892 176.117 -0.512 0.000 1.043 187 I CA -1.157 59.936 61.300 -0.345 0.000 1.053 187 I CB 2.309 40.186 38.000 -0.205 0.000 1.242 187 I HN 0.604 nan 8.210 nan 0.000 0.452 188 R N 1.931 122.326 120.500 -0.174 0.000 2.629 188 R HA 0.469 4.809 4.340 -0.000 0.000 0.266 188 R C -1.010 175.279 176.300 -0.019 0.000 1.051 188 R CA -0.565 55.502 56.100 -0.055 0.000 0.895 188 R CB 2.682 33.067 30.300 0.141 0.000 1.246 188 R HN 0.926 nan 8.270 nan 0.000 0.459 189 S N 0.000 115.696 115.700 -0.006 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.202 58.200 0.003 0.000 1.107 189 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517