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 1zhj_1_A DATA FIRST_RESID 58 DATA SEQUENCE AIGEFMVSLP RMVYPQPKVL TPCRKDVLVV TPWLAPIVWE GTFNIDILNE DATA SEQUENCE QFRLQNTTIG LTVFAIKKYV AFLKLFLETA EKHFMVGHRV HYYVFTDQPA DATA SEQUENCE AVPRVTLGTG RQLSVLEVXX XXXXXXXXXX XXXXISDFCE RRFLSEVDYL DATA SEQUENCE VCVDVDMEFR DHVGVEILTP LFGTLHPGFY GSSREAFTYE RRPQSQAYIP DATA SEQUENCE KDEGDFYYLG GFFGGSVQEV QRLTRACHQA MMVDQANGIE AVWHDESHLN DATA SEQUENCE KYLLRHKPTK VLSPEYLWDQ QLLGWPAVLR KLRFTAVP 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 58 A HA 0.000 nan 4.320 nan 0.000 0.244 58 A C 0.000 177.603 177.584 0.031 0.000 1.274 58 A CA 0.000 52.065 52.037 0.046 0.000 0.836 58 A CB 0.000 19.027 19.000 0.045 0.000 0.831 59 I N 0.247 120.812 120.570 -0.008 0.000 2.722 59 I HA 0.616 4.786 4.170 -0.000 0.000 0.295 59 I C 0.570 176.679 176.117 -0.013 0.000 1.161 59 I CA 0.592 61.875 61.300 -0.028 0.000 1.032 59 I CB 2.055 39.967 38.000 -0.147 0.000 1.244 59 I HN 2.308 nan 8.210 nan 0.000 0.421 60 G N 5.445 114.244 108.800 -0.001 0.000 2.392 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.290 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.290 60 G C -0.527 174.387 174.900 0.023 0.000 1.032 60 G CA 0.459 45.565 45.100 0.009 0.000 1.269 60 G HN 0.775 nan 8.290 nan 0.000 0.511 61 E N -1.420 118.797 120.200 0.028 0.000 2.421 61 E HA 0.548 4.898 4.350 -0.000 0.000 0.265 61 E C -0.645 176.013 176.600 0.097 0.000 0.990 61 E CA -1.309 55.133 56.400 0.070 0.000 0.874 61 E CB 0.974 30.717 29.700 0.072 0.000 1.646 61 E HN 0.244 nan 8.360 nan 0.000 0.451 62 F N 2.264 122.212 119.950 -0.003 0.000 2.571 62 F HA 0.190 4.717 4.527 0.000 0.000 0.384 62 F C -0.177 175.619 175.800 -0.007 0.000 1.058 62 F CA -0.029 57.969 58.000 -0.003 0.000 1.200 62 F CB 0.347 39.347 39.000 0.000 0.000 1.077 62 F HN 0.244 nan 8.300 nan 0.000 0.558 63 M N 9.174 128.389 119.600 -0.643 0.000 2.129 63 M HA 0.423 4.903 4.480 -0.000 0.000 0.348 63 M C -1.162 174.693 176.300 -0.743 0.000 1.116 63 M CA -0.832 54.156 55.300 -0.520 0.000 1.022 63 M CB 0.579 32.996 32.600 -0.305 0.000 1.599 63 M HN 0.405 nan 8.290 nan 0.000 0.449 64 V N 2.673 122.301 119.914 -0.476 0.000 3.185 64 V HA 0.549 4.668 4.120 -0.000 0.000 0.305 64 V C 0.371 176.351 176.094 -0.191 0.000 1.090 64 V CA -0.702 61.411 62.300 -0.311 0.000 1.107 64 V CB 0.479 32.245 31.823 -0.096 0.000 1.061 64 V HN 0.891 nan 8.190 nan 0.000 0.480 65 S N 2.535 118.170 115.700 -0.108 0.000 2.568 65 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 65 S C 0.009 174.588 174.600 -0.036 0.000 1.338 65 S CA -0.391 57.773 58.200 -0.060 0.000 1.045 65 S CB 0.177 63.365 63.200 -0.019 0.000 0.873 65 S HN 0.599 nan 8.310 nan 0.000 0.516 66 L N 3.974 125.184 121.223 -0.021 0.000 2.453 66 L HA 0.366 4.706 4.340 -0.000 0.000 0.261 66 L C -1.406 175.475 176.870 0.018 0.000 1.179 66 L CA -1.519 53.322 54.840 0.001 0.000 0.813 66 L CB -0.034 42.035 42.059 0.017 0.000 1.110 66 L HN 0.477 nan 8.230 nan 0.000 0.466 67 P HA 0.171 nan 4.420 nan 0.000 0.281 67 P C -1.071 176.254 177.300 0.042 0.000 1.281 67 P CA -0.898 62.219 63.100 0.030 0.000 0.811 67 P CB 0.698 32.415 31.700 0.028 0.000 1.154 68 R N 0.984 121.504 120.500 0.032 0.000 2.570 68 R HA 0.272 4.612 4.340 -0.000 0.000 0.277 68 R C -0.530 175.800 176.300 0.049 0.000 1.039 68 R CA 0.427 56.545 56.100 0.030 0.000 1.065 68 R CB -0.094 30.212 30.300 0.011 0.000 0.964 68 R HN 0.454 nan 8.270 nan 0.000 0.428 69 M N 4.077 123.716 119.600 0.066 0.000 2.446 69 M HA 0.295 4.775 4.480 -0.000 0.000 0.294 69 M C -1.330 174.971 176.300 0.003 0.000 1.158 69 M CA -1.083 54.291 55.300 0.122 0.000 0.899 69 M CB 2.714 35.495 32.600 0.303 0.000 1.687 69 M HN 0.281 nan 8.290 nan 0.000 0.455 70 V N 3.743 123.666 119.914 0.015 0.000 2.357 70 V HA 0.604 4.724 4.120 -0.000 0.000 0.284 70 V C -1.231 174.857 176.094 -0.010 0.000 1.018 70 V CA -0.439 61.797 62.300 -0.107 0.000 0.841 70 V CB 0.574 32.366 31.823 -0.051 0.000 0.991 70 V HN 0.820 nan 8.190 nan 0.000 0.437 71 Y N 3.470 123.770 120.300 0.000 0.000 2.638 71 Y HA 0.811 5.361 4.550 -0.000 0.000 0.335 71 Y C -2.913 172.985 175.900 -0.004 0.000 1.155 71 Y CA -3.087 55.012 58.100 -0.002 0.000 1.046 71 Y CB 0.297 38.758 38.460 0.002 0.000 1.303 71 Y HN 0.412 nan 8.280 nan 0.000 0.460 72 P HA 0.048 nan 4.420 nan 0.000 0.265 72 P C -0.924 176.468 177.300 0.154 0.000 1.193 72 P CA -0.196 62.967 63.100 0.105 0.000 0.765 72 P CB 0.644 32.396 31.700 0.087 0.000 0.823 73 Q N 4.651 124.484 119.800 0.054 0.000 2.311 73 Q HA 0.119 4.459 4.340 -0.000 0.000 0.272 73 Q C -1.893 174.157 176.000 0.083 0.000 1.012 73 Q CA -1.577 54.264 55.803 0.064 0.000 0.891 73 Q CB 0.285 29.029 28.738 0.010 0.000 1.201 73 Q HN 0.331 nan 8.270 nan 0.000 0.391 74 P HA 0.106 nan 4.420 nan 0.000 0.271 74 P C -1.258 176.068 177.300 0.043 0.000 1.216 74 P CA -0.082 63.060 63.100 0.070 0.000 0.776 74 P CB 0.659 32.404 31.700 0.075 0.000 0.881 75 K N 2.579 122.996 120.400 0.028 0.000 2.292 75 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 75 K C 1.291 177.900 176.600 0.015 0.000 1.062 75 K CA -0.765 55.532 56.287 0.018 0.000 0.916 75 K CB 1.114 33.620 32.500 0.010 0.000 1.166 75 K HN 0.112 nan 8.250 nan 0.000 0.458 76 V N 2.628 122.552 119.914 0.016 0.000 2.380 76 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 76 V C 1.669 177.769 176.094 0.009 0.000 1.063 76 V CA 1.694 64.003 62.300 0.015 0.000 1.055 76 V CB -0.355 31.476 31.823 0.015 0.000 0.657 76 V HN 0.587 nan 8.190 nan 0.000 0.455 77 L N -0.532 120.695 121.223 0.007 0.000 2.685 77 L HA 0.174 4.513 4.340 -0.000 0.000 0.233 77 L C 0.221 177.091 176.870 -0.000 0.000 1.173 77 L CA 0.183 55.025 54.840 0.003 0.000 0.961 77 L CB -0.125 41.935 42.059 0.002 0.000 1.217 77 L HN 0.216 nan 8.230 nan 0.000 0.478 78 T N 1.919 116.473 114.554 -0.000 0.000 2.934 78 T HA 0.308 4.658 4.350 -0.000 0.000 0.328 78 T C -2.278 172.418 174.700 -0.007 0.000 1.068 78 T CA -1.057 61.040 62.100 -0.005 0.000 1.018 78 T CB 1.580 70.445 68.868 -0.005 0.000 1.009 78 T HN -0.037 nan 8.240 nan 0.000 0.471 79 P HA 0.060 nan 4.420 nan 0.000 0.267 79 P C 1.124 178.411 177.300 -0.022 0.000 1.200 79 P CA -0.335 62.756 63.100 -0.015 0.000 0.772 79 P CB 0.768 32.456 31.700 -0.021 0.000 0.855 80 C N 4.095 123.384 119.300 -0.019 0.000 2.491 80 C HA -0.025 4.435 4.460 -0.000 0.000 0.283 80 C C 1.049 176.009 174.990 -0.049 0.000 1.238 80 C CA 0.767 59.771 59.018 -0.023 0.000 1.735 80 C CB -0.757 26.981 27.740 -0.003 0.000 2.080 80 C HN 0.504 nan 8.230 nan 0.000 0.463 81 R N 0.281 120.738 120.500 -0.071 0.000 2.621 81 R HA 0.325 4.665 4.340 -0.000 0.000 0.292 81 R C 0.088 176.319 176.300 -0.116 0.000 0.969 81 R CA -0.354 55.673 56.100 -0.123 0.000 0.887 81 R CB 1.166 31.337 30.300 -0.214 0.000 1.180 81 R HN 0.519 nan 8.270 nan 0.000 0.450 82 K N 0.572 120.906 120.400 -0.110 0.000 2.358 82 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 82 K C 0.310 176.850 176.600 -0.102 0.000 1.030 82 K CA 0.274 56.510 56.287 -0.086 0.000 1.097 82 K CB 0.657 33.121 32.500 -0.060 0.000 0.862 82 K HN 0.496 nan 8.250 nan 0.000 0.534 83 D N 0.542 120.850 120.400 -0.153 0.000 2.379 83 D HA -0.026 4.613 4.640 -0.000 0.000 0.208 83 D C 0.701 176.865 176.300 -0.226 0.000 1.065 83 D CA 0.087 53.991 54.000 -0.160 0.000 0.848 83 D CB 0.199 40.902 40.800 -0.162 0.000 0.949 83 D HN 0.004 nan 8.370 nan 0.000 0.509 84 V N -2.593 117.127 119.914 -0.323 0.000 3.159 84 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 84 V C -0.938 175.027 176.094 -0.214 0.000 1.190 84 V CA -1.517 60.543 62.300 -0.399 0.000 1.037 84 V CB 2.089 33.227 31.823 -1.142 0.000 1.060 84 V HN -0.021 nan 8.190 nan 0.000 0.437 85 L N 3.074 124.283 121.223 -0.024 0.000 2.313 85 L HA 0.577 4.917 4.340 -0.000 0.000 0.282 85 L C 0.845 177.821 176.870 0.178 0.000 1.092 85 L CA 0.680 55.575 54.840 0.093 0.000 0.831 85 L CB 1.486 43.658 42.059 0.188 0.000 1.159 85 L HN 0.906 nan 8.230 nan 0.000 0.442 86 V N 3.505 123.489 119.914 0.116 0.000 3.578 86 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 86 V C 0.157 176.321 176.094 0.116 0.000 1.376 86 V CA 0.189 62.601 62.300 0.186 0.000 1.083 86 V CB 0.269 32.167 31.823 0.125 0.000 0.911 86 V HN 0.491 nan 8.190 nan 0.000 0.433 87 V N 1.185 121.135 119.914 0.061 0.000 2.891 87 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 87 V C 0.166 176.212 176.094 -0.080 0.000 1.171 87 V CA 0.475 62.764 62.300 -0.017 0.000 0.943 87 V CB 2.407 34.221 31.823 -0.015 0.000 1.037 87 V HN 0.670 nan 8.190 nan 0.000 0.427 88 T N 3.760 118.161 114.554 -0.255 0.000 2.816 88 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 88 T C -1.945 172.493 174.700 -0.436 0.000 0.993 88 T CA -1.174 60.633 62.100 -0.489 0.000 0.994 88 T CB 1.232 69.299 68.868 -1.335 0.000 1.025 88 T HN 0.522 nan 8.240 nan 0.000 0.529 89 P HA 0.089 nan 4.420 nan 0.000 0.230 89 P C 0.288 177.642 177.300 0.090 0.000 1.158 89 P CA 0.566 63.640 63.100 -0.044 0.000 0.769 89 P CB -0.167 31.590 31.700 0.095 0.000 0.807 90 W N -1.771 119.588 121.300 0.098 0.000 3.067 90 W HA 0.505 5.165 4.660 -0.000 0.000 0.417 90 W C -0.330 176.237 176.519 0.080 0.000 1.029 90 W CA -0.576 56.816 57.345 0.078 0.000 1.992 90 W CB -0.976 28.528 29.460 0.075 0.000 1.122 90 W HN -0.330 nan 8.180 nan 0.000 0.681 91 L N 0.611 121.797 121.223 -0.061 0.000 3.717 91 L HA -0.250 4.090 4.340 -0.000 0.000 0.411 91 L C 0.509 177.362 176.870 -0.028 0.000 1.233 91 L CA 0.603 55.424 54.840 -0.032 0.000 0.917 91 L CB -2.149 39.943 42.059 0.054 0.000 1.902 91 L HN 0.403 nan 8.230 nan 0.000 0.894 92 A N 0.553 123.268 122.820 -0.176 0.000 2.292 92 A HA 0.793 5.113 4.320 -0.000 0.000 0.319 92 A C -1.940 175.601 177.584 -0.072 0.000 1.206 92 A CA -1.333 50.682 52.037 -0.037 0.000 0.835 92 A CB 0.679 19.738 19.000 0.098 0.000 1.164 92 A HN 0.084 nan 8.150 nan 0.000 0.505 93 P HA 0.243 nan 4.420 nan 0.000 0.271 93 P C -0.747 176.532 177.300 -0.036 0.000 1.218 93 P CA 0.242 63.336 63.100 -0.010 0.000 0.780 93 P CB 0.747 32.452 31.700 0.007 0.000 0.901 94 I N 2.287 122.858 120.570 0.001 0.000 2.330 94 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 94 I C 0.180 176.280 176.117 -0.028 0.000 1.001 94 I CA -1.154 60.111 61.300 -0.059 0.000 1.193 94 I CB 1.675 39.700 38.000 0.043 0.000 1.345 94 I HN -0.012 nan 8.210 nan 0.000 0.461 95 V N 6.368 126.154 119.914 -0.213 0.000 2.387 95 V HA 0.104 4.224 4.120 -0.000 0.000 0.260 95 V C -0.593 175.460 176.094 -0.068 0.000 1.054 95 V CA -0.082 62.150 62.300 -0.113 0.000 0.967 95 V CB -0.606 31.021 31.823 -0.327 0.000 1.036 95 V HN 0.572 nan 8.190 nan 0.000 0.481 96 W N 1.976 123.394 121.300 0.196 0.000 2.882 96 W HA 0.580 5.240 4.660 -0.000 0.000 0.345 96 W C 0.150 176.781 176.519 0.187 0.000 1.125 96 W CA -0.999 56.444 57.345 0.165 0.000 1.167 96 W CB 1.132 30.624 29.460 0.055 0.000 1.431 96 W HN 0.423 nan 8.180 nan 0.000 0.543 97 E N 0.649 121.060 120.200 0.351 0.000 2.414 97 E HA 0.373 4.723 4.350 -0.000 0.000 0.263 97 E C 1.023 177.603 176.600 -0.033 0.000 1.000 97 E CA 1.876 58.316 56.400 0.065 0.000 0.914 97 E CB 0.468 30.193 29.700 0.042 0.000 0.948 97 E HN 0.678 nan 8.360 nan 0.000 0.444 98 G N 2.826 111.474 108.800 -0.255 0.000 2.232 98 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.226 98 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.226 98 G C 0.992 175.812 174.900 -0.133 0.000 0.996 98 G CA 0.742 45.733 45.100 -0.182 0.000 0.626 98 G HN 0.827 nan 8.290 nan 0.000 0.509 99 T N -1.153 113.371 114.554 -0.049 0.000 3.067 99 T HA 0.533 4.883 4.350 -0.000 0.000 0.257 99 T C 0.724 175.505 174.700 0.135 0.000 1.105 99 T CA 1.042 63.198 62.100 0.094 0.000 1.104 99 T CB -0.183 68.833 68.868 0.248 0.000 0.925 99 T HN 1.347 nan 8.240 nan 0.000 0.498 100 F N -0.077 119.880 119.950 0.012 0.000 2.588 100 F HA 0.700 5.227 4.527 -0.000 0.000 0.314 100 F C -0.799 174.972 175.800 -0.047 0.000 1.069 100 F CA -2.054 55.935 58.000 -0.019 0.000 0.931 100 F CB 1.055 40.046 39.000 -0.015 0.000 1.260 100 F HN -0.210 nan 8.300 nan 0.000 0.465 101 N N 2.967 121.719 118.700 0.087 0.000 2.485 101 N HA 0.144 4.883 4.740 -0.000 0.000 0.243 101 N C 0.396 175.964 175.510 0.098 0.000 0.987 101 N CA -0.278 52.756 53.050 -0.027 0.000 0.940 101 N CB 1.205 39.596 38.487 -0.159 0.000 1.122 101 N HN 0.927 nan 8.380 nan 0.000 0.509 102 I N 3.310 123.970 120.570 0.149 0.000 2.567 102 I HA -0.173 3.996 4.170 -0.000 0.000 0.257 102 I C 1.279 177.444 176.117 0.080 0.000 1.184 102 I CA 1.249 62.654 61.300 0.174 0.000 1.451 102 I CB 0.047 38.105 38.000 0.097 0.000 1.089 102 I HN 0.499 nan 8.210 nan 0.000 0.441 103 D N 0.315 120.730 120.400 0.025 0.000 2.117 103 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 103 D C 2.324 178.633 176.300 0.014 0.000 0.982 103 D CA 1.595 55.608 54.000 0.021 0.000 0.828 103 D CB -0.130 40.676 40.800 0.009 0.000 0.967 103 D HN 0.388 nan 8.370 nan 0.000 0.464 104 I N 0.838 121.379 120.570 -0.049 0.000 2.179 104 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 104 I C 2.517 178.655 176.117 0.034 0.000 1.088 104 I CA 0.727 61.992 61.300 -0.060 0.000 1.357 104 I CB -0.226 37.667 38.000 -0.178 0.000 1.051 104 I HN -0.052 nan 8.210 nan 0.000 0.409 105 L N 0.409 121.680 121.223 0.079 0.000 2.046 105 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 105 L C 2.349 179.380 176.870 0.267 0.000 1.077 105 L CA 1.218 56.165 54.840 0.178 0.000 0.747 105 L CB -0.824 41.310 42.059 0.126 0.000 0.896 105 L HN 0.324 nan 8.230 nan 0.000 0.432 106 N N -0.220 118.598 118.700 0.198 0.000 2.104 106 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 106 N C 1.810 177.467 175.510 0.245 0.000 1.024 106 N CA 1.083 54.297 53.050 0.274 0.000 0.853 106 N CB -0.132 38.472 38.487 0.194 0.000 1.008 106 N HN 0.310 nan 8.380 nan 0.000 0.424 107 E N 1.284 121.567 120.200 0.138 0.000 2.031 107 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 107 E C 1.952 178.599 176.600 0.078 0.000 0.994 107 E CA 0.905 57.357 56.400 0.087 0.000 0.800 107 E CB -0.242 29.488 29.700 0.050 0.000 0.752 107 E HN 0.515 nan 8.360 nan 0.000 0.447 108 Q N -0.629 119.206 119.800 0.058 0.000 2.061 108 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 108 Q C 2.124 178.051 176.000 -0.122 0.000 0.984 108 Q CA 1.476 57.239 55.803 -0.068 0.000 0.846 108 Q CB -0.235 28.413 28.738 -0.151 0.000 0.902 108 Q HN 0.245 nan 8.270 nan 0.000 0.421 109 F N -0.127 119.850 119.950 0.045 0.000 2.293 109 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 109 F C 2.367 178.253 175.800 0.144 0.000 1.089 109 F CA 0.524 58.563 58.000 0.065 0.000 1.377 109 F CB 0.125 39.096 39.000 -0.048 0.000 1.051 109 F HN -0.087 nan 8.300 nan 0.000 0.511 110 R N 0.378 121.070 120.500 0.321 0.000 2.090 110 R HA 0.002 4.341 4.340 -0.000 0.000 0.228 110 R C 2.146 178.506 176.300 0.098 0.000 1.110 110 R CA 0.827 57.037 56.100 0.184 0.000 0.973 110 R CB -1.047 29.290 30.300 0.062 0.000 0.869 110 R HN 0.334 nan 8.270 nan 0.000 0.440 111 L N 0.896 122.156 121.223 0.061 0.000 2.362 111 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 111 L C 1.792 178.671 176.870 0.014 0.000 1.134 111 L CA 0.928 55.779 54.840 0.018 0.000 0.807 111 L CB -0.147 41.901 42.059 -0.018 0.000 0.927 111 L HN 0.073 nan 8.230 nan 0.000 0.447 112 Q N -0.394 119.424 119.800 0.031 0.000 2.282 112 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 112 Q C -0.052 176.001 176.000 0.087 0.000 0.878 112 Q CA -0.060 55.764 55.803 0.035 0.000 0.944 112 Q CB 0.481 29.218 28.738 -0.001 0.000 1.100 112 Q HN 0.419 nan 8.270 nan 0.000 0.509 113 N N 1.579 120.343 118.700 0.107 0.000 2.725 113 N HA -0.120 4.620 4.740 -0.000 0.000 0.251 113 N C -0.833 174.769 175.510 0.154 0.000 1.031 113 N CA 0.891 54.009 53.050 0.114 0.000 0.720 113 N CB -1.490 37.045 38.487 0.080 0.000 0.930 113 N HN 0.150 nan 8.380 nan 0.000 0.543 114 T N 1.033 115.723 114.554 0.227 0.000 2.888 114 T HA 0.207 4.557 4.350 -0.000 0.000 0.301 114 T C 0.801 175.634 174.700 0.221 0.000 1.001 114 T CA 0.354 62.619 62.100 0.274 0.000 1.147 114 T CB 0.899 70.011 68.868 0.407 0.000 0.931 114 T HN 0.087 nan 8.240 nan 0.000 0.541 115 T N 3.999 118.677 114.554 0.208 0.000 2.792 115 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 115 T C -0.256 174.567 174.700 0.205 0.000 0.990 115 T CA -0.522 61.684 62.100 0.176 0.000 0.960 115 T CB 0.569 69.538 68.868 0.169 0.000 0.939 115 T HN 0.308 nan 8.240 nan 0.000 0.439 116 I N 2.443 123.105 120.570 0.153 0.000 2.378 116 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 116 I C 0.821 177.065 176.117 0.212 0.000 0.992 116 I CA -0.347 61.057 61.300 0.173 0.000 1.154 116 I CB 1.678 39.697 38.000 0.031 0.000 1.315 116 I HN 0.705 nan 8.210 nan 0.000 0.448 117 G N 5.669 114.623 108.800 0.256 0.000 2.348 117 G HA2 0.614 4.574 3.960 -0.000 0.000 0.312 117 G HA3 0.614 4.574 3.960 -0.000 0.000 0.312 117 G C -1.399 173.647 174.900 0.244 0.000 1.126 117 G CA -0.383 44.912 45.100 0.324 0.000 0.865 117 G HN 0.450 nan 8.290 nan 0.000 0.474 118 L N 2.654 124.013 121.223 0.226 0.000 2.343 118 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 118 L C 0.448 177.458 176.870 0.233 0.000 0.996 118 L CA -0.514 54.397 54.840 0.119 0.000 0.831 118 L CB 1.798 43.805 42.059 -0.087 0.000 1.232 118 L HN 0.622 nan 8.230 nan 0.000 0.413 119 T N 2.743 117.380 114.554 0.138 0.000 2.859 119 T HA 0.836 5.186 4.350 -0.000 0.000 0.281 119 T C -0.378 174.381 174.700 0.099 0.000 1.005 119 T CA -0.401 61.811 62.100 0.187 0.000 1.025 119 T CB 1.544 70.484 68.868 0.120 0.000 0.977 119 T HN 0.845 nan 8.240 nan 0.000 0.458 120 V N -0.275 119.695 119.914 0.093 0.000 3.012 120 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 120 V C -1.640 174.457 176.094 0.006 0.000 1.166 120 V CA -1.403 60.891 62.300 -0.010 0.000 0.974 120 V CB 1.593 33.226 31.823 -0.316 0.000 1.040 120 V HN 0.823 nan 8.190 nan 0.000 0.428 121 F N 2.399 122.297 119.950 -0.085 0.000 2.426 121 F HA 0.862 5.389 4.527 -0.000 0.000 0.348 121 F C 0.608 176.368 175.800 -0.067 0.000 1.124 121 F CA -0.375 57.608 58.000 -0.027 0.000 1.008 121 F CB 2.061 41.006 39.000 -0.092 0.000 1.139 121 F HN 0.912 nan 8.300 nan 0.000 0.452 122 A N 5.876 128.762 122.820 0.110 0.000 2.431 122 A HA 0.724 5.043 4.320 -0.000 0.000 0.318 122 A C -0.931 176.759 177.584 0.178 0.000 1.330 122 A CA -0.457 51.658 52.037 0.130 0.000 0.804 122 A CB -0.093 18.958 19.000 0.085 0.000 1.135 122 A HN 0.501 nan 8.150 nan 0.000 0.483 123 I N 1.704 122.420 120.570 0.242 0.000 2.562 123 I HA 0.418 4.588 4.170 -0.000 0.000 0.301 123 I C 0.845 177.105 176.117 0.239 0.000 1.003 123 I CA -0.357 61.074 61.300 0.219 0.000 1.127 123 I CB 1.226 39.347 38.000 0.202 0.000 1.304 123 I HN 0.912 nan 8.210 nan 0.000 0.446 124 K N 2.927 123.413 120.400 0.143 0.000 1.779 124 K HA -0.266 4.054 4.320 -0.000 0.000 0.128 124 K C 1.222 177.858 176.600 0.060 0.000 1.288 124 K CA 1.827 58.167 56.287 0.088 0.000 0.398 124 K CB -0.901 31.646 32.500 0.078 0.000 0.609 124 K HN 0.716 nan 8.250 nan 0.000 0.874 125 K N 1.491 121.879 120.400 -0.019 0.000 2.515 125 K HA -0.111 4.209 4.320 -0.000 0.000 0.196 125 K C 1.666 178.235 176.600 -0.052 0.000 1.038 125 K CA 1.749 57.985 56.287 -0.086 0.000 0.967 125 K CB -0.191 32.211 32.500 -0.162 0.000 0.780 125 K HN 0.493 nan 8.250 nan 0.000 0.483 126 Y N 1.911 122.319 120.300 0.180 0.000 2.571 126 Y HA -0.093 4.457 4.550 -0.000 0.000 0.294 126 Y C 2.309 178.363 175.900 0.256 0.000 1.141 126 Y CA 0.637 58.934 58.100 0.328 0.000 1.308 126 Y CB -0.329 38.246 38.460 0.192 0.000 1.002 126 Y HN 0.026 nan 8.280 nan 0.000 0.551 127 V N -2.727 117.324 119.914 0.229 0.000 2.720 127 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 127 V C 2.186 178.325 176.094 0.074 0.000 1.082 127 V CA 1.432 63.812 62.300 0.133 0.000 1.101 127 V CB -1.324 30.541 31.823 0.070 0.000 0.693 127 V HN 0.266 nan 8.190 nan 0.000 0.479 128 A N -0.321 122.492 122.820 -0.012 0.000 2.121 128 A HA 0.100 4.419 4.320 -0.000 0.000 0.218 128 A C 1.775 179.227 177.584 -0.220 0.000 1.154 128 A CA 1.399 53.331 52.037 -0.174 0.000 0.679 128 A CB -0.787 18.011 19.000 -0.337 0.000 0.795 128 A HN 0.591 nan 8.150 nan 0.000 0.458 129 F N -0.665 119.327 119.950 0.071 0.000 2.743 129 F HA 0.184 4.710 4.527 -0.000 0.000 0.297 129 F C 1.762 177.629 175.800 0.111 0.000 1.131 129 F CA 0.140 58.196 58.000 0.093 0.000 1.426 129 F CB -0.248 38.822 39.000 0.117 0.000 1.116 129 F HN 0.088 nan 8.300 nan 0.000 0.583 130 L N 0.208 121.565 121.223 0.222 0.000 2.042 130 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 130 L C 2.617 179.595 176.870 0.180 0.000 1.076 130 L CA 1.600 56.545 54.840 0.175 0.000 0.749 130 L CB -0.570 41.539 42.059 0.084 0.000 0.893 130 L HN 0.098 nan 8.230 nan 0.000 0.432 131 K N 0.263 120.729 120.400 0.111 0.000 2.001 131 K HA -0.266 4.053 4.320 -0.000 0.000 0.214 131 K C 2.161 178.828 176.600 0.112 0.000 1.050 131 K CA 1.839 58.172 56.287 0.077 0.000 0.934 131 K CB -0.243 32.279 32.500 0.038 0.000 0.718 131 K HN 0.067 nan 8.250 nan 0.000 0.443 132 L N 0.703 122.014 121.223 0.146 0.000 2.046 132 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 132 L C 2.068 179.069 176.870 0.218 0.000 1.077 132 L CA 1.543 56.480 54.840 0.162 0.000 0.747 132 L CB -0.696 41.465 42.059 0.170 0.000 0.896 132 L HN 0.289 nan 8.230 nan 0.000 0.432 133 F N -0.305 119.733 119.950 0.148 0.000 2.069 133 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 133 F C 2.072 177.978 175.800 0.176 0.000 1.113 133 F CA 2.094 60.211 58.000 0.196 0.000 1.214 133 F CB -0.308 38.789 39.000 0.161 0.000 0.978 133 F HN 0.043 nan 8.300 nan 0.000 0.474 134 L N -0.108 121.221 121.223 0.176 0.000 2.056 134 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 134 L C 2.405 179.212 176.870 -0.106 0.000 1.078 134 L CA 1.570 56.352 54.840 -0.097 0.000 0.749 134 L CB -0.823 41.149 42.059 -0.145 0.000 0.901 134 L HN 0.185 nan 8.230 nan 0.000 0.433 135 E N -0.188 120.003 120.200 -0.015 0.000 2.077 135 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 135 E C 2.157 178.761 176.600 0.007 0.000 0.989 135 E CA 1.974 58.371 56.400 -0.004 0.000 0.800 135 E CB -0.094 29.622 29.700 0.026 0.000 0.746 135 E HN 0.595 nan 8.360 nan 0.000 0.452 136 T N -1.194 113.399 114.554 0.064 0.000 2.951 136 T HA 0.074 4.424 4.350 -0.000 0.000 0.268 136 T C 2.041 176.776 174.700 0.058 0.000 1.073 136 T CA 0.762 62.954 62.100 0.154 0.000 1.134 136 T CB -0.038 69.016 68.868 0.311 0.000 0.884 136 T HN 0.135 nan 8.240 nan 0.000 0.479 137 A N 1.906 124.648 122.820 -0.130 0.000 1.933 137 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 137 A C 2.430 179.901 177.584 -0.188 0.000 1.175 137 A CA 1.237 52.962 52.037 -0.520 0.000 0.628 137 A CB -0.528 18.199 19.000 -0.455 0.000 0.814 137 A HN 0.402 nan 8.150 nan 0.000 0.444 138 E N 0.185 120.350 120.200 -0.058 0.000 2.204 138 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 138 E C 1.774 178.317 176.600 -0.095 0.000 0.990 138 E CA 1.170 57.562 56.400 -0.013 0.000 0.821 138 E CB -0.163 29.534 29.700 -0.006 0.000 0.750 138 E HN 0.675 nan 8.360 nan 0.000 0.477 139 K N -0.769 119.524 120.400 -0.178 0.000 2.262 139 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 139 K C 1.513 177.808 176.600 -0.508 0.000 1.049 139 K CA 0.614 56.688 56.287 -0.355 0.000 0.979 139 K CB 0.306 32.516 32.500 -0.483 0.000 0.773 139 K HN 0.186 nan 8.250 nan 0.000 0.474 140 H N -2.063 116.954 119.070 -0.088 0.000 3.255 140 H HA 0.096 4.652 4.556 -0.000 0.000 0.256 140 H C -0.530 174.653 175.328 -0.241 0.000 1.049 140 H CA -0.289 55.700 56.048 -0.098 0.000 1.202 140 H CB 0.425 30.202 29.762 0.026 0.000 1.497 140 H HN -0.029 nan 8.280 nan 0.000 0.503 141 F N 3.643 123.306 119.950 -0.478 0.000 2.390 141 F HA 0.243 4.770 4.527 -0.000 0.000 0.361 141 F C 0.729 176.330 175.800 -0.332 0.000 1.124 141 F CA -0.691 56.974 58.000 -0.558 0.000 1.149 141 F CB 0.406 38.860 39.000 -0.910 0.000 1.160 141 F HN -0.040 nan 8.300 nan 0.000 0.501 142 M N 4.739 123.836 119.600 -0.839 0.000 2.333 142 M HA -0.191 4.289 4.480 -0.000 0.000 0.199 142 M C -0.436 175.747 176.300 -0.195 0.000 0.376 142 M CA 0.344 55.274 55.300 -0.616 0.000 0.440 142 M CB -2.899 29.165 32.600 -0.893 0.000 1.506 142 M HN 0.161 nan 8.290 nan 0.000 0.889 143 V N 0.471 120.308 119.914 -0.129 0.000 2.557 143 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 143 V C 1.708 177.786 176.094 -0.026 0.000 1.026 143 V CA 1.598 63.865 62.300 -0.055 0.000 1.137 143 V CB 0.673 32.472 31.823 -0.040 0.000 0.917 143 V HN 0.943 nan 8.190 nan 0.000 0.484 144 G N 3.724 112.475 108.800 -0.082 0.000 2.232 144 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.226 144 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.226 144 G C -0.054 174.638 174.900 -0.347 0.000 0.996 144 G CA 0.127 45.108 45.100 -0.198 0.000 0.626 144 G HN 0.795 nan 8.290 nan 0.000 0.509 145 H N -0.018 119.001 119.070 -0.086 0.000 2.615 145 H HA 0.748 5.304 4.556 -0.000 0.000 0.346 145 H C 0.581 175.867 175.328 -0.071 0.000 1.200 145 H CA -0.749 55.255 56.048 -0.073 0.000 1.264 145 H CB 0.689 30.381 29.762 -0.117 0.000 1.699 145 H HN 0.181 nan 8.280 nan 0.000 0.567 146 R N 0.961 121.519 120.500 0.095 0.000 2.347 146 R HA 0.335 4.675 4.340 -0.000 0.000 0.304 146 R C -1.015 175.300 176.300 0.025 0.000 1.072 146 R CA -0.240 55.886 56.100 0.044 0.000 0.980 146 R CB 0.436 30.776 30.300 0.067 0.000 0.986 146 R HN 0.194 nan 8.270 nan 0.000 0.448 147 V N 3.114 123.007 119.914 -0.036 0.000 2.656 147 V HA 0.211 4.331 4.120 -0.000 0.000 0.307 147 V C -0.744 175.274 176.094 -0.126 0.000 1.051 147 V CA -0.766 61.476 62.300 -0.096 0.000 0.893 147 V CB 1.803 33.486 31.823 -0.233 0.000 0.999 147 V HN 0.778 nan 8.190 nan 0.000 0.426 148 H N 3.772 122.728 119.070 -0.189 0.000 2.708 148 H HA 0.536 5.091 4.556 -0.000 0.000 0.320 148 H C -1.389 173.725 175.328 -0.356 0.000 0.991 148 H CA -0.589 55.308 56.048 -0.252 0.000 1.243 148 H CB 0.861 30.527 29.762 -0.161 0.000 1.446 148 H HN 0.626 nan 8.280 nan 0.000 0.502 149 Y N 3.833 124.148 120.300 0.025 0.000 2.304 149 Y HA 0.142 4.692 4.550 -0.000 0.000 0.328 149 Y C -0.667 175.105 175.900 -0.212 0.000 1.123 149 Y CA -0.328 57.763 58.100 -0.015 0.000 1.218 149 Y CB 0.667 39.146 38.460 0.032 0.000 1.207 149 Y HN 0.573 nan 8.280 nan 0.000 0.495 150 Y N 1.588 122.012 120.300 0.207 0.000 2.376 150 Y HA 0.457 5.006 4.550 -0.001 0.000 0.326 150 Y C -0.747 175.071 175.900 -0.137 0.000 0.970 150 Y CA -1.084 56.989 58.100 -0.045 0.000 1.248 150 Y CB 1.196 39.646 38.460 -0.017 0.000 1.117 150 Y HN 0.249 nan 8.280 nan 0.000 0.476 151 V N 5.294 125.126 119.914 -0.136 0.000 2.333 151 V HA 0.286 4.405 4.120 -0.000 0.000 0.274 151 V C -0.560 175.320 176.094 -0.358 0.000 1.028 151 V CA -0.784 61.422 62.300 -0.156 0.000 0.851 151 V CB 0.030 31.799 31.823 -0.089 0.000 1.000 151 V HN 0.448 nan 8.190 nan 0.000 0.456 152 F N 3.401 123.121 119.950 -0.384 0.000 2.404 152 F HA 0.633 5.160 4.527 -0.000 0.000 0.358 152 F C 0.624 176.275 175.800 -0.249 0.000 1.120 152 F CA 0.045 57.773 58.000 -0.453 0.000 1.144 152 F CB 1.702 40.069 39.000 -1.055 0.000 1.133 152 F HN 0.459 nan 8.300 nan 0.000 0.495 153 T N 1.140 115.694 114.554 0.000 0.000 2.843 153 T HA 0.228 4.578 4.350 -0.000 0.000 0.302 153 T C -0.047 174.687 174.700 0.055 0.000 1.232 153 T CA -0.722 61.404 62.100 0.045 0.000 1.009 153 T CB 1.294 70.174 68.868 0.019 0.000 1.254 153 T HN 0.628 nan 8.240 nan 0.000 0.504 154 D N 1.191 121.633 120.400 0.071 0.000 2.349 154 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 154 D C 0.261 176.586 176.300 0.043 0.000 1.063 154 D CA 0.140 54.177 54.000 0.062 0.000 0.847 154 D CB 0.358 41.202 40.800 0.074 0.000 0.933 154 D HN 0.555 nan 8.370 nan 0.000 0.513 155 Q N 0.415 120.237 119.800 0.036 0.000 3.075 155 Q HA 0.255 4.595 4.340 -0.000 0.000 0.318 155 Q C -2.162 173.845 176.000 0.011 0.000 0.907 155 Q CA -1.585 54.233 55.803 0.024 0.000 0.882 155 Q CB 2.025 30.779 28.738 0.027 0.000 1.386 155 Q HN -0.038 nan 8.270 nan 0.000 0.408 156 P HA -0.260 nan 4.420 nan 0.000 0.216 156 P C 1.028 178.324 177.300 -0.007 0.000 1.157 156 P CA 1.547 64.642 63.100 -0.008 0.000 0.880 156 P CB 0.298 31.992 31.700 -0.008 0.000 0.791 157 A N -0.738 122.080 122.820 -0.003 0.000 2.172 157 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 157 A C 2.075 179.657 177.584 -0.004 0.000 1.154 157 A CA 1.484 53.519 52.037 -0.004 0.000 0.701 157 A CB -1.217 17.782 19.000 -0.002 0.000 0.789 157 A HN 0.217 nan 8.150 nan 0.000 0.465 158 A N -0.672 122.148 122.820 -0.001 0.000 2.238 158 A HA 0.425 4.744 4.320 -0.000 0.000 0.210 158 A C 0.715 178.298 177.584 -0.001 0.000 1.179 158 A CA 0.030 52.067 52.037 -0.001 0.000 0.827 158 A CB -0.214 18.789 19.000 0.005 0.000 0.856 158 A HN 0.204 nan 8.150 nan 0.000 0.488 159 V N 3.644 123.555 119.914 -0.005 0.000 2.529 159 V HA 0.140 4.260 4.120 -0.000 0.000 0.292 159 V C -1.718 174.370 176.094 -0.011 0.000 1.028 159 V CA -1.241 61.054 62.300 -0.008 0.000 1.074 159 V CB 0.345 32.156 31.823 -0.019 0.000 0.958 159 V HN 0.433 nan 8.190 nan 0.000 0.481 160 P HA 0.109 nan 4.420 nan 0.000 0.271 160 P C -0.390 176.899 177.300 -0.019 0.000 1.218 160 P CA -0.557 62.536 63.100 -0.010 0.000 0.780 160 P CB 0.738 32.436 31.700 -0.003 0.000 0.901 161 R N 2.593 123.082 120.500 -0.017 0.000 2.429 161 R HA 0.277 4.617 4.340 -0.000 0.000 0.302 161 R C -0.805 175.481 176.300 -0.023 0.000 1.268 161 R CA -0.318 55.770 56.100 -0.021 0.000 1.090 161 R CB -0.290 30.001 30.300 -0.016 0.000 1.102 161 R HN 0.280 nan 8.270 nan 0.000 0.522 162 V N 3.698 123.591 119.914 -0.035 0.000 2.481 162 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 162 V C 0.442 176.515 176.094 -0.035 0.000 1.042 162 V CA -0.501 61.774 62.300 -0.040 0.000 0.928 162 V CB 1.860 33.641 31.823 -0.070 0.000 0.986 162 V HN 0.653 nan 8.190 nan 0.000 0.462 163 T N 6.930 121.470 114.554 -0.024 0.000 2.779 163 T HA 0.470 4.819 4.350 -0.000 0.000 0.296 163 T C -0.149 174.546 174.700 -0.008 0.000 0.938 163 T CA -0.007 62.084 62.100 -0.014 0.000 1.119 163 T CB -0.011 68.851 68.868 -0.011 0.000 0.891 163 T HN 0.336 nan 8.240 nan 0.000 0.526 164 L N 2.393 123.619 121.223 0.005 0.000 2.331 164 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 164 L C 1.220 178.103 176.870 0.022 0.000 1.022 164 L CA -1.213 53.647 54.840 0.034 0.000 0.812 164 L CB 1.208 43.308 42.059 0.069 0.000 1.257 164 L HN 0.693 nan 8.230 nan 0.000 0.435 165 G N 0.092 108.908 108.800 0.027 0.000 2.634 165 G HA2 0.209 4.169 3.960 -0.000 0.000 0.255 165 G HA3 0.209 4.169 3.960 -0.000 0.000 0.255 165 G C -0.042 174.860 174.900 0.002 0.000 1.205 165 G CA -0.232 44.871 45.100 0.006 0.000 0.884 165 G HN 0.525 nan 8.290 nan 0.000 0.549 166 T N -1.110 113.438 114.554 -0.009 0.000 2.932 166 T HA 0.385 4.735 4.350 -0.000 0.000 0.312 166 T C 1.635 176.324 174.700 -0.018 0.000 1.071 166 T CA 1.742 63.834 62.100 -0.014 0.000 1.128 166 T CB -0.006 68.852 68.868 -0.016 0.000 0.984 166 T HN 2.060 nan 8.240 nan 0.000 0.549 167 G N 3.703 112.490 108.800 -0.021 0.000 2.148 167 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 167 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 167 G C 0.060 174.940 174.900 -0.033 0.000 0.981 167 G CA 0.407 45.492 45.100 -0.024 0.000 0.670 167 G HN 0.869 nan 8.290 nan 0.000 0.528 168 R N 0.041 120.524 120.500 -0.029 0.000 2.621 168 R HA 0.637 4.977 4.340 -0.000 0.000 0.292 168 R C 0.054 176.338 176.300 -0.028 0.000 0.969 168 R CA -0.642 55.440 56.100 -0.030 0.000 0.887 168 R CB 1.568 31.885 30.300 0.029 0.000 1.180 168 R HN 0.573 nan 8.270 nan 0.000 0.450 169 Q N 2.676 122.421 119.800 -0.092 0.000 2.495 169 Q HA 0.664 5.004 4.340 -0.000 0.000 0.287 169 Q C -1.571 174.405 176.000 -0.039 0.000 1.078 169 Q CA -1.090 54.633 55.803 -0.133 0.000 0.793 169 Q CB 2.479 31.016 28.738 -0.336 0.000 1.459 169 Q HN 0.532 nan 8.270 nan 0.000 0.422 170 L N 0.767 121.982 121.223 -0.013 0.000 2.408 170 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 170 L C -1.524 175.356 176.870 0.017 0.000 0.986 170 L CA -0.362 54.524 54.840 0.076 0.000 0.820 170 L CB 2.587 44.685 42.059 0.065 0.000 1.303 170 L HN 0.823 nan 8.230 nan 0.000 0.411 171 S N 3.039 118.760 115.700 0.035 0.000 2.473 171 S HA 0.603 5.073 4.470 -0.000 0.000 0.307 171 S C -0.806 173.761 174.600 -0.055 0.000 1.094 171 S CA -0.523 57.699 58.200 0.037 0.000 1.070 171 S CB 1.947 65.241 63.200 0.158 0.000 1.019 171 S HN 0.375 nan 8.310 nan 0.000 0.480 172 V N 4.833 124.709 119.914 -0.064 0.000 2.350 172 V HA 0.415 4.535 4.120 -0.000 0.000 0.276 172 V C -0.771 175.228 176.094 -0.158 0.000 1.028 172 V CA -0.664 61.563 62.300 -0.121 0.000 0.860 172 V CB 0.960 32.741 31.823 -0.070 0.000 0.990 172 V HN 0.631 nan 8.190 nan 0.000 0.453 173 L N 4.390 125.421 121.223 -0.321 0.000 2.305 173 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 173 L C 0.188 176.955 176.870 -0.173 0.000 1.013 173 L CA -0.186 54.469 54.840 -0.307 0.000 0.819 173 L CB 1.404 43.039 42.059 -0.706 0.000 1.227 173 L HN 0.729 nan 8.230 nan 0.000 0.417 174 E N 2.398 122.568 120.200 -0.049 0.000 2.354 174 E HA 0.475 4.825 4.350 -0.000 0.000 0.269 174 E C -0.601 176.036 176.600 0.062 0.000 1.036 174 E CA -0.390 56.014 56.400 0.007 0.000 0.876 174 E CB 1.526 31.235 29.700 0.014 0.000 1.009 174 E HN 0.464 nan 8.360 nan 0.000 0.416 193 S N -1.055 114.715 115.700 0.116 0.000 2.625 193 S HA 0.443 4.913 4.470 -0.000 0.000 0.271 193 S C -0.835 173.839 174.600 0.123 0.000 1.161 193 S CA -0.658 57.626 58.200 0.139 0.000 0.820 193 S CB 2.506 65.842 63.200 0.227 0.000 1.137 193 S HN 0.013 nan 8.310 nan 0.000 0.470 194 D N 0.289 120.757 120.400 0.114 0.000 2.395 194 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 194 D C -1.022 175.328 176.300 0.084 0.000 1.146 194 D CA 0.163 54.206 54.000 0.073 0.000 0.830 194 D CB -0.058 40.765 40.800 0.038 0.000 0.958 194 D HN 0.400 nan 8.370 nan 0.000 0.501 195 F N 2.319 122.260 119.950 -0.015 0.000 2.388 195 F HA 0.233 4.760 4.527 -0.000 0.000 0.358 195 F C 0.185 175.937 175.800 -0.080 0.000 1.122 195 F CA -1.570 56.390 58.000 -0.067 0.000 1.056 195 F CB 0.425 39.391 39.000 -0.058 0.000 1.155 195 F HN -0.020 nan 8.300 nan 0.000 0.461 196 C N 4.708 123.807 119.300 -0.336 0.000 2.347 196 C HA 0.377 4.837 4.460 -0.000 0.000 0.353 196 C C 1.394 176.231 174.990 -0.254 0.000 1.273 196 C CA -0.396 58.510 59.018 -0.187 0.000 1.861 196 C CB 0.317 27.941 27.740 -0.193 0.000 2.420 196 C HN 0.997 nan 8.230 nan 0.000 0.542 197 E N 1.706 121.930 120.200 0.039 0.000 2.333 197 E HA -0.315 4.035 4.350 -0.000 0.000 0.200 197 E C 1.762 178.392 176.600 0.051 0.000 1.010 197 E CA 1.273 57.773 56.400 0.167 0.000 0.841 197 E CB -0.236 29.600 29.700 0.226 0.000 0.757 197 E HN 0.789 nan 8.360 nan 0.000 0.508 198 R N 1.803 122.263 120.500 -0.068 0.000 2.152 198 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 198 R C 2.257 178.488 176.300 -0.116 0.000 1.117 198 R CA 1.698 57.758 56.100 -0.067 0.000 0.981 198 R CB -0.386 29.863 30.300 -0.086 0.000 0.870 198 R HN 0.291 nan 8.270 nan 0.000 0.451 199 R N -1.034 119.278 120.500 -0.313 0.000 2.092 199 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 199 R C 1.524 177.751 176.300 -0.122 0.000 1.119 199 R CA 1.475 57.357 56.100 -0.364 0.000 0.970 199 R CB -0.289 29.491 30.300 -0.866 0.000 0.864 199 R HN 0.193 nan 8.270 nan 0.000 0.440 200 F N 1.198 121.154 119.950 0.010 0.000 2.126 200 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 200 F C 2.097 177.912 175.800 0.024 0.000 1.096 200 F CA 1.092 59.112 58.000 0.033 0.000 1.255 200 F CB -0.583 38.426 39.000 0.014 0.000 0.997 200 F HN 0.010 nan 8.300 nan 0.000 0.479 201 L N -0.455 120.886 121.223 0.197 0.000 2.187 201 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 201 L C 2.294 179.211 176.870 0.079 0.000 1.100 201 L CA 1.691 56.594 54.840 0.104 0.000 0.765 201 L CB -0.724 41.372 42.059 0.061 0.000 0.904 201 L HN 0.247 nan 8.230 nan 0.000 0.437 202 S N -2.397 113.347 115.700 0.073 0.000 2.511 202 S HA 0.065 4.535 4.470 -0.000 0.000 0.214 202 S C 1.426 176.089 174.600 0.105 0.000 0.997 202 S CA -0.264 57.974 58.200 0.063 0.000 0.908 202 S CB 0.208 63.425 63.200 0.027 0.000 0.803 202 S HN 0.445 nan 8.310 nan 0.000 0.504 203 E N 0.941 121.239 120.200 0.164 0.000 2.290 203 E HA 0.207 4.557 4.350 -0.000 0.000 0.197 203 E C 0.490 177.251 176.600 0.269 0.000 0.948 203 E CA 0.482 57.026 56.400 0.240 0.000 0.895 203 E CB 1.125 31.025 29.700 0.332 0.000 0.865 203 E HN 0.543 nan 8.360 nan 0.000 0.486 204 V N -1.635 118.430 119.914 0.251 0.000 3.102 204 V HA 0.346 4.466 4.120 -0.000 0.000 0.312 204 V C -0.245 175.916 176.094 0.112 0.000 1.135 204 V CA -0.833 61.599 62.300 0.219 0.000 1.022 204 V CB 2.269 34.263 31.823 0.284 0.000 1.056 204 V HN -0.200 nan 8.190 nan 0.000 0.436 205 D N -0.184 120.261 120.400 0.075 0.000 2.262 205 D HA 0.177 4.817 4.640 -0.000 0.000 0.212 205 D C -0.392 175.706 176.300 -0.335 0.000 0.964 205 D CA 1.668 55.595 54.000 -0.122 0.000 0.875 205 D CB 0.359 41.104 40.800 -0.092 0.000 0.996 205 D HN 0.643 nan 8.370 nan 0.000 0.497 206 Y N -0.267 120.084 120.300 0.085 0.000 2.536 206 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 206 Y C -0.210 175.711 175.900 0.035 0.000 1.000 206 Y CA -0.813 57.327 58.100 0.066 0.000 1.051 206 Y CB 2.156 40.664 38.460 0.081 0.000 1.259 206 Y HN -0.326 nan 8.280 nan 0.000 0.468 207 L N 2.733 124.043 121.223 0.146 0.000 2.362 207 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 207 L C -1.300 175.579 176.870 0.015 0.000 0.998 207 L CA -1.050 53.778 54.840 -0.021 0.000 0.820 207 L CB 1.873 43.776 42.059 -0.260 0.000 1.270 207 L HN 0.348 nan 8.230 nan 0.000 0.415 208 V N 2.003 121.936 119.914 0.032 0.000 2.444 208 V HA 0.338 4.457 4.120 -0.000 0.000 0.294 208 V C -0.583 175.410 176.094 -0.168 0.000 1.022 208 V CA -0.587 61.749 62.300 0.059 0.000 0.850 208 V CB 1.671 33.669 31.823 0.293 0.000 0.992 208 V HN 0.812 nan 8.190 nan 0.000 0.426 209 C N 5.864 124.909 119.300 -0.426 0.000 2.271 209 C HA 0.819 5.279 4.460 -0.000 0.000 0.323 209 C C 0.282 175.003 174.990 -0.448 0.000 1.245 209 C CA -0.789 57.903 59.018 -0.543 0.000 1.548 209 C CB 0.150 27.255 27.740 -1.058 0.000 2.214 209 C HN 0.791 nan 8.230 nan 0.000 0.477 210 V N -0.108 119.654 119.914 -0.254 0.000 3.158 210 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 210 V C -0.998 175.042 176.094 -0.090 0.000 1.181 210 V CA -0.564 61.634 62.300 -0.170 0.000 1.054 210 V CB 1.729 33.402 31.823 -0.250 0.000 1.085 210 V HN 0.565 nan 8.190 nan 0.000 0.446 211 D N 0.341 120.713 120.400 -0.046 0.000 2.304 211 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 211 D C 0.627 176.779 176.300 -0.248 0.000 1.089 211 D CA 0.001 53.906 54.000 -0.158 0.000 0.910 211 D CB 2.129 42.825 40.800 -0.173 0.000 1.199 211 D HN 0.473 nan 8.370 nan 0.000 0.426 212 V N 1.352 121.029 119.914 -0.395 0.000 2.788 212 V HA -0.102 4.018 4.120 -0.000 0.000 0.251 212 V C 0.449 176.372 176.094 -0.285 0.000 1.068 212 V CA 0.873 62.858 62.300 -0.524 0.000 1.090 212 V CB -0.183 31.407 31.823 -0.387 0.000 0.710 212 V HN 0.534 nan 8.190 nan 0.000 0.467 213 D N 1.092 121.210 120.400 -0.469 0.000 2.801 213 D HA 0.149 4.789 4.640 -0.000 0.000 0.232 213 D C 0.069 176.124 176.300 -0.409 0.000 1.128 213 D CA 0.175 53.693 54.000 -0.803 0.000 1.003 213 D CB 0.056 40.078 40.800 -1.298 0.000 1.110 213 D HN 0.289 nan 8.370 nan 0.000 0.477 214 M N 0.550 120.043 119.600 -0.179 0.000 2.755 214 M HA 0.398 4.877 4.480 -0.000 0.000 0.273 214 M C -0.721 175.518 176.300 -0.101 0.000 1.278 214 M CA -0.571 54.529 55.300 -0.333 0.000 0.819 214 M CB 2.370 34.455 32.600 -0.858 0.000 1.694 214 M HN 0.214 nan 8.290 nan 0.000 0.460 215 E N 0.257 120.276 120.200 -0.302 0.000 2.343 215 E HA 0.651 5.001 4.350 -0.000 0.000 0.278 215 E C -1.859 174.692 176.600 -0.082 0.000 0.910 215 E CA -0.666 55.703 56.400 -0.052 0.000 0.757 215 E CB 1.815 31.543 29.700 0.046 0.000 1.218 215 E HN 0.312 nan 8.360 nan 0.000 0.435 216 F N 1.374 121.425 119.950 0.168 0.000 2.396 216 F HA 0.409 4.936 4.527 -0.000 0.000 0.343 216 F C 1.484 177.285 175.800 0.001 0.000 1.104 216 F CA -0.379 57.734 58.000 0.188 0.000 1.161 216 F CB 1.261 40.378 39.000 0.194 0.000 1.146 216 F HN 0.480 nan 8.300 nan 0.000 0.522 217 R N 0.183 120.639 120.500 -0.073 0.000 2.469 217 R HA 0.176 4.516 4.340 -0.000 0.000 0.250 217 R C -0.584 175.348 176.300 -0.613 0.000 0.909 217 R CA -0.011 55.940 56.100 -0.249 0.000 1.050 217 R CB 0.583 30.804 30.300 -0.131 0.000 1.256 217 R HN 0.568 nan 8.270 nan 0.000 0.550 218 D N -1.211 118.768 120.400 -0.702 0.000 2.692 218 D HA 0.020 4.660 4.640 -0.000 0.000 0.303 218 D C -1.443 174.791 176.300 -0.109 0.000 1.278 218 D CA -0.810 52.927 54.000 -0.437 0.000 0.852 218 D CB 0.913 41.628 40.800 -0.141 0.000 1.375 218 D HN -0.026 nan 8.370 nan 0.000 0.453 219 H N -0.142 118.959 119.070 0.053 0.000 3.167 219 H HA 0.319 4.875 4.556 -0.000 0.000 0.306 219 H C -0.769 174.624 175.328 0.107 0.000 0.965 219 H CA 0.900 57.026 56.048 0.130 0.000 1.408 219 H CB 0.236 30.077 29.762 0.131 0.000 1.406 219 H HN -0.062 nan 8.280 nan 0.000 0.576 220 V N 6.281 125.961 119.914 -0.389 0.000 2.445 220 V HA 0.458 4.578 4.120 -0.000 0.000 0.283 220 V C 0.643 176.385 176.094 -0.586 0.000 1.014 220 V CA 0.162 62.373 62.300 -0.148 0.000 0.852 220 V CB 1.201 33.230 31.823 0.344 0.000 1.021 220 V HN 1.035 nan 8.190 nan 0.000 0.435 221 G N 1.989 110.370 108.800 -0.699 0.000 3.262 221 G HA2 0.518 4.478 3.960 -0.000 0.000 0.229 221 G HA3 0.518 4.478 3.960 -0.000 0.000 0.229 221 G C 0.997 175.544 174.900 -0.588 0.000 1.280 221 G CA 0.219 44.941 45.100 -0.630 0.000 0.951 221 G HN 0.812 nan 8.290 nan 0.000 0.589 222 V N -0.360 119.156 119.914 -0.665 0.000 3.026 222 V HA -0.072 4.048 4.120 -0.000 0.000 0.265 222 V C 2.199 177.754 176.094 -0.897 0.000 1.121 222 V CA 2.375 64.067 62.300 -1.013 0.000 1.142 222 V CB -0.731 30.294 31.823 -1.330 0.000 0.730 222 V HN 0.739 nan 8.190 nan 0.000 0.503 223 E N 2.673 122.479 120.200 -0.657 0.000 2.333 223 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 223 E C 1.987 178.171 176.600 -0.693 0.000 1.007 223 E CA 2.048 58.022 56.400 -0.711 0.000 0.845 223 E CB -0.612 28.334 29.700 -1.257 0.000 0.766 223 E HN 0.890 nan 8.360 nan 0.000 0.507 224 I N -1.576 118.538 120.570 -0.759 0.000 3.226 224 I HA 0.151 4.321 4.170 -0.000 0.000 0.277 224 I C 0.863 176.498 176.117 -0.804 0.000 1.243 224 I CA -0.289 60.461 61.300 -0.918 0.000 1.459 224 I CB -0.081 37.250 38.000 -1.114 0.000 1.093 224 I HN -0.169 nan 8.210 nan 0.000 0.453 225 L N 2.390 123.175 121.223 -0.730 0.000 2.455 225 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 225 L C 0.276 176.973 176.870 -0.288 0.000 1.174 225 L CA 0.566 54.990 54.840 -0.693 0.000 0.869 225 L CB 0.532 41.831 42.059 -1.265 0.000 1.130 225 L HN 0.296 nan 8.230 nan 0.000 0.474 226 T N 2.366 116.908 114.554 -0.021 0.000 2.722 226 T HA 0.251 4.600 4.350 -0.000 0.000 0.314 226 T C -2.347 172.575 174.700 0.370 0.000 1.675 226 T CA -0.737 61.488 62.100 0.208 0.000 1.003 226 T CB 1.529 70.477 68.868 0.133 0.000 1.602 226 T HN 0.172 nan 8.240 nan 0.000 0.496 227 P HA 0.129 nan 4.420 nan 0.000 0.215 227 P C -0.293 177.124 177.300 0.195 0.000 1.153 227 P CA 0.780 64.022 63.100 0.238 0.000 0.853 227 P CB 0.164 31.961 31.700 0.160 0.000 0.788 228 L N -1.376 119.958 121.223 0.186 0.000 2.543 228 L HA 0.497 4.837 4.340 -0.000 0.000 0.265 228 L C -1.533 175.431 176.870 0.157 0.000 0.945 228 L CA -1.175 53.731 54.840 0.110 0.000 0.869 228 L CB 1.005 43.110 42.059 0.076 0.000 1.294 228 L HN -0.149 nan 8.230 nan 0.000 0.405 229 F N 2.389 122.358 119.950 0.033 0.000 2.588 229 F HA 1.028 5.555 4.527 -0.001 0.000 0.314 229 F C -0.071 175.699 175.800 -0.050 0.000 1.069 229 F CA -0.567 57.414 58.000 -0.031 0.000 0.931 229 F CB 1.640 40.576 39.000 -0.107 0.000 1.260 229 F HN 0.624 nan 8.300 nan 0.000 0.465 230 G N 0.237 109.115 108.800 0.131 0.000 2.569 230 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 230 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 230 G C -1.780 173.254 174.900 0.223 0.000 1.269 230 G CA -1.098 44.013 45.100 0.019 0.000 0.959 230 G HN 0.772 nan 8.290 nan 0.000 0.478 231 T N 1.018 115.717 114.554 0.242 0.000 2.841 231 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 231 T C 0.132 174.932 174.700 0.168 0.000 1.000 231 T CA -0.356 61.797 62.100 0.087 0.000 0.977 231 T CB 1.357 70.201 68.868 -0.040 0.000 0.979 231 T HN 0.336 nan 8.240 nan 0.000 0.446 232 L N 3.872 125.114 121.223 0.032 0.000 2.477 232 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 232 L C 1.087 178.080 176.870 0.206 0.000 1.157 232 L CA -0.584 54.288 54.840 0.053 0.000 0.889 232 L CB 0.058 42.095 42.059 -0.037 0.000 1.158 232 L HN 0.626 nan 8.230 nan 0.000 0.473 233 H N 7.428 126.611 119.070 0.188 0.000 3.070 233 H HA 0.020 4.576 4.556 -0.000 0.000 0.313 233 H C -1.597 173.919 175.328 0.314 0.000 0.997 233 H CA -1.551 54.659 56.048 0.270 0.000 1.438 233 H CB 1.329 31.354 29.762 0.439 0.000 1.455 233 H HN 0.410 nan 8.280 nan 0.000 0.575 234 P HA -0.086 nan 4.420 nan 0.000 0.223 234 P C 1.064 178.537 177.300 0.288 0.000 1.144 234 P CA 1.368 64.643 63.100 0.292 0.000 0.783 234 P CB 0.067 31.625 31.700 -0.236 0.000 0.771 235 G N -2.120 106.921 108.800 0.403 0.000 2.939 235 G HA2 0.042 4.001 3.960 -0.000 0.000 0.210 235 G HA3 0.042 4.001 3.960 -0.000 0.000 0.210 235 G C 0.571 175.126 174.900 -0.576 0.000 1.160 235 G CA -0.008 44.991 45.100 -0.168 0.000 0.770 235 G HN 0.190 nan 8.290 nan 0.000 0.543 236 F N -0.770 119.201 119.950 0.035 0.000 2.838 236 F HA 0.196 4.722 4.527 -0.000 0.000 0.329 236 F C 1.641 177.534 175.800 0.155 0.000 1.116 236 F CA -1.339 56.657 58.000 -0.006 0.000 1.155 236 F CB -0.088 38.816 39.000 -0.161 0.000 1.106 236 F HN 0.221 nan 8.300 nan 0.000 0.538 237 Y N -0.618 119.891 120.300 0.347 0.000 2.403 237 Y HA 0.121 4.671 4.550 -0.000 0.000 0.291 237 Y C 1.772 177.885 175.900 0.355 0.000 1.143 237 Y CA 1.265 59.575 58.100 0.349 0.000 1.257 237 Y CB -1.018 37.637 38.460 0.325 0.000 0.984 237 Y HN 0.008 nan 8.280 nan 0.000 0.550 238 G N -0.183 108.485 108.800 -0.219 0.000 3.277 238 G HA2 0.208 4.168 3.960 -0.000 0.000 0.243 238 G HA3 0.208 4.168 3.960 -0.000 0.000 0.243 238 G C -0.181 174.727 174.900 0.014 0.000 1.107 238 G CA -0.141 44.911 45.100 -0.079 0.000 0.771 238 G HN 0.266 nan 8.290 nan 0.000 0.544 239 S N 0.503 116.274 115.700 0.119 0.000 2.610 239 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 239 S C 0.625 175.208 174.600 -0.028 0.000 1.274 239 S CA -0.520 57.737 58.200 0.096 0.000 1.023 239 S CB 1.505 64.850 63.200 0.241 0.000 0.962 239 S HN 0.484 nan 8.310 nan 0.000 0.523 240 S N 1.316 116.904 115.700 -0.186 0.000 2.592 240 S HA 0.195 4.665 4.470 -0.000 0.000 0.271 240 S C 1.248 175.360 174.600 -0.812 0.000 1.326 240 S CA -0.796 57.202 58.200 -0.337 0.000 1.024 240 S CB 0.535 63.611 63.200 -0.207 0.000 0.921 240 S HN 0.805 nan 8.310 nan 0.000 0.527 241 R N 1.369 121.309 120.500 -0.933 0.000 2.139 241 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 241 R C 1.441 177.314 176.300 -0.713 0.000 1.145 241 R CA 1.851 57.187 56.100 -1.274 0.000 0.976 241 R CB -0.736 29.277 30.300 -0.477 0.000 0.866 241 R HN 0.794 nan 8.270 nan 0.000 0.449 242 E N 0.891 120.854 120.200 -0.395 0.000 2.204 242 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 242 E C 1.914 178.409 176.600 -0.175 0.000 0.990 242 E CA 1.114 57.392 56.400 -0.203 0.000 0.821 242 E CB -0.033 29.590 29.700 -0.128 0.000 0.750 242 E HN 0.598 nan 8.360 nan 0.000 0.477 243 A N 0.819 123.504 122.820 -0.225 0.000 2.132 243 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 243 A C 0.659 178.240 177.584 -0.004 0.000 1.154 243 A CA -0.269 51.725 52.037 -0.071 0.000 0.753 243 A CB -0.265 18.725 19.000 -0.017 0.000 0.826 243 A HN 0.102 nan 8.150 nan 0.000 0.469 244 F N 1.357 121.109 119.950 -0.330 0.000 2.607 244 F HA 0.014 4.541 4.527 -0.000 0.000 0.374 244 F C 1.495 176.861 175.800 -0.722 0.000 1.104 244 F CA 0.425 57.954 58.000 -0.786 0.000 1.296 244 F CB 0.695 39.046 39.000 -1.082 0.000 1.085 244 F HN 0.179 nan 8.300 nan 0.000 0.584 245 T N 1.242 115.285 114.554 -0.851 0.000 3.467 245 T HA 0.190 4.539 4.350 -0.000 0.000 0.232 245 T C -0.123 174.646 174.700 0.116 0.000 0.876 245 T CA -0.359 61.559 62.100 -0.303 0.000 0.939 245 T CB -1.121 67.600 68.868 -0.244 0.000 1.165 245 T HN 0.356 nan 8.240 nan 0.000 0.615 246 Y N 0.843 121.240 120.300 0.161 0.000 2.385 246 Y HA 0.252 4.802 4.550 -0.000 0.000 0.346 246 Y C 1.151 177.135 175.900 0.141 0.000 1.270 246 Y CA -1.326 56.899 58.100 0.208 0.000 1.472 246 Y CB 0.488 39.035 38.460 0.144 0.000 1.354 246 Y HN 0.241 nan 8.280 nan 0.000 0.611 247 E N 1.356 121.716 120.200 0.266 0.000 2.299 247 E HA 0.040 4.390 4.350 -0.000 0.000 0.272 247 E C -0.081 176.658 176.600 0.232 0.000 1.043 247 E CA -0.125 56.370 56.400 0.159 0.000 0.895 247 E CB 0.552 30.282 29.700 0.049 0.000 1.011 247 E HN 0.377 nan 8.360 nan 0.000 0.432 248 R N 3.812 124.447 120.500 0.226 0.000 2.362 248 R HA 0.194 4.534 4.340 -0.000 0.000 0.227 248 R C -0.063 176.410 176.300 0.287 0.000 0.905 248 R CA -0.021 56.269 56.100 0.316 0.000 1.067 248 R CB 0.037 30.458 30.300 0.201 0.000 1.078 248 R HN 0.393 nan 8.270 nan 0.000 0.516 249 R N 1.332 121.913 120.500 0.135 0.000 2.221 249 R HA 0.178 4.518 4.340 -0.000 0.000 0.327 249 R C -1.728 174.383 176.300 -0.316 0.000 1.033 249 R CA -1.697 54.356 56.100 -0.078 0.000 0.887 249 R CB 0.899 31.170 30.300 -0.048 0.000 1.057 249 R HN -0.185 nan 8.270 nan 0.000 0.455 250 P HA -0.162 nan 4.420 nan 0.000 0.221 250 P C 0.427 177.514 177.300 -0.354 0.000 1.145 250 P CA 1.056 63.562 63.100 -0.991 0.000 0.795 250 P CB 0.369 31.610 31.700 -0.764 0.000 0.775 251 Q N -1.224 118.450 119.800 -0.211 0.000 2.436 251 Q HA 0.029 4.368 4.340 -0.000 0.000 0.209 251 Q C 0.924 176.900 176.000 -0.039 0.000 0.965 251 Q CA 0.544 56.288 55.803 -0.098 0.000 0.910 251 Q CB -0.413 28.280 28.738 -0.074 0.000 0.980 251 Q HN 0.110 nan 8.270 nan 0.000 0.491 252 S N -0.390 115.299 115.700 -0.019 0.000 2.541 252 S HA 0.117 4.587 4.470 -0.000 0.000 0.283 252 S C 0.758 175.406 174.600 0.081 0.000 1.196 252 S CA -0.681 57.542 58.200 0.039 0.000 1.062 252 S CB 0.902 64.121 63.200 0.032 0.000 1.009 252 S HN 0.064 nan 8.310 nan 0.000 0.502 253 Q N 2.610 122.473 119.800 0.104 0.000 2.364 253 Q HA 0.018 4.358 4.340 -0.000 0.000 0.207 253 Q C 1.705 177.758 176.000 0.087 0.000 0.970 253 Q CA 1.218 57.092 55.803 0.118 0.000 0.888 253 Q CB -0.466 28.365 28.738 0.155 0.000 0.951 253 Q HN 0.780 nan 8.270 nan 0.000 0.469 254 A N -0.261 122.544 122.820 -0.025 0.000 2.275 254 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 254 A C 0.326 177.877 177.584 -0.056 0.000 1.201 254 A CA -0.491 51.441 52.037 -0.175 0.000 0.843 254 A CB -0.411 18.229 19.000 -0.601 0.000 0.873 254 A HN 0.268 nan 8.150 nan 0.000 0.492 255 Y N 0.921 121.169 120.300 -0.085 0.000 2.810 255 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 255 Y C -0.337 175.522 175.900 -0.069 0.000 1.243 255 Y CA -0.069 57.999 58.100 -0.053 0.000 1.537 255 Y CB -0.044 38.399 38.460 -0.029 0.000 1.265 255 Y HN 0.220 nan 8.280 nan 0.000 0.572 256 I N 9.498 129.680 120.570 -0.646 0.000 2.534 256 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 256 I C -2.371 173.377 176.117 -0.616 0.000 1.094 256 I CA -2.172 58.730 61.300 -0.663 0.000 1.055 256 I CB 2.199 39.885 38.000 -0.524 0.000 1.225 256 I HN 0.501 nan 8.210 nan 0.000 0.435 257 P HA 0.090 nan 4.420 nan 0.000 0.272 257 P C 0.096 177.374 177.300 -0.036 0.000 1.240 257 P CA -0.374 62.573 63.100 -0.255 0.000 0.791 257 P CB 1.097 32.705 31.700 -0.155 0.000 0.978 258 K N 1.056 121.476 120.400 0.033 0.000 2.281 258 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 258 K C 0.956 177.561 176.600 0.008 0.000 1.046 258 K CA 1.507 57.814 56.287 0.033 0.000 0.938 258 K CB -0.686 31.829 32.500 0.026 0.000 0.737 258 K HN 0.608 nan 8.250 nan 0.000 0.458 259 D N -0.272 120.128 120.400 0.001 0.000 2.342 259 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 259 D C -0.028 176.269 176.300 -0.005 0.000 1.101 259 D CA -0.055 53.941 54.000 -0.008 0.000 0.837 259 D CB 0.084 40.880 40.800 -0.007 0.000 0.938 259 D HN 0.086 nan 8.370 nan 0.000 0.508 260 E N -0.428 119.777 120.200 0.009 0.000 2.299 260 E HA 0.643 4.993 4.350 -0.000 0.000 0.265 260 E C -0.381 176.296 176.600 0.128 0.000 0.911 260 E CA -1.215 55.191 56.400 0.011 0.000 0.789 260 E CB 2.231 31.889 29.700 -0.071 0.000 1.246 260 E HN 0.184 nan 8.360 nan 0.000 0.427 261 G N 1.568 110.441 108.800 0.122 0.000 2.841 261 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.684 261 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.684 261 G C -0.561 174.479 174.900 0.234 0.000 1.273 261 G CA -0.663 44.621 45.100 0.306 0.000 0.811 261 G HN 0.525 nan 8.290 nan 0.000 0.631 262 D N 0.228 120.738 120.400 0.185 0.000 2.468 262 D HA 0.278 4.918 4.640 -0.000 0.000 0.243 262 D C 0.741 176.819 176.300 -0.370 0.000 0.994 262 D CA 1.310 55.227 54.000 -0.139 0.000 0.932 262 D CB 0.334 41.125 40.800 -0.016 0.000 1.078 262 D HN 0.351 nan 8.370 nan 0.000 0.473 263 F N -1.339 118.734 119.950 0.206 0.000 2.692 263 F HA 0.345 4.872 4.527 -0.000 0.000 0.320 263 F C -0.962 174.426 175.800 -0.687 0.000 1.123 263 F CA -1.353 56.536 58.000 -0.185 0.000 0.961 263 F CB 1.634 40.361 39.000 -0.455 0.000 1.383 263 F HN -0.295 nan 8.300 nan 0.000 0.483 264 Y N 1.736 121.467 120.300 -0.947 0.000 2.417 264 Y HA 0.499 5.048 4.550 -0.000 0.000 0.336 264 Y C -1.263 174.410 175.900 -0.378 0.000 0.961 264 Y CA -0.990 56.591 58.100 -0.865 0.000 1.215 264 Y CB 0.273 37.898 38.460 -1.392 0.000 1.120 264 Y HN 0.386 nan 8.280 nan 0.000 0.499 265 Y N 4.983 125.049 120.300 -0.390 0.000 2.335 265 Y HA 0.407 4.956 4.550 -0.000 0.000 0.323 265 Y C -0.211 175.565 175.900 -0.206 0.000 1.224 265 Y CA -0.833 57.165 58.100 -0.169 0.000 1.241 265 Y CB 0.794 39.204 38.460 -0.084 0.000 1.235 265 Y HN 0.401 nan 8.280 nan 0.000 0.492 266 L N 1.271 122.605 121.223 0.185 0.000 2.350 266 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 266 L C 1.388 178.362 176.870 0.173 0.000 1.099 266 L CA 0.051 54.990 54.840 0.165 0.000 0.808 266 L CB 1.005 43.162 42.059 0.163 0.000 1.149 266 L HN 1.014 nan 8.230 nan 0.000 0.442 267 G N 1.363 110.250 108.800 0.145 0.000 2.623 267 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 267 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 267 G C 1.207 176.273 174.900 0.277 0.000 1.138 267 G CA 0.535 45.737 45.100 0.169 0.000 0.794 267 G HN 0.847 nan 8.290 nan 0.000 0.535 268 G N -0.657 108.271 108.800 0.213 0.000 2.920 268 G HA2 0.302 4.261 3.960 -0.000 0.000 0.208 268 G HA3 0.302 4.261 3.960 -0.000 0.000 0.208 268 G C -0.192 174.873 174.900 0.276 0.000 1.159 268 G CA -0.337 44.871 45.100 0.180 0.000 0.784 268 G HN 0.334 nan 8.290 nan 0.000 0.535 269 F N 1.037 121.095 119.950 0.179 0.000 3.395 269 F HA 0.452 4.978 4.527 -0.000 0.000 0.382 269 F C -1.476 174.448 175.800 0.206 0.000 1.264 269 F CA -1.684 56.405 58.000 0.148 0.000 1.277 269 F CB 0.770 39.908 39.000 0.230 0.000 1.780 269 F HN 0.038 nan 8.300 nan 0.000 0.691 270 F N 2.965 123.111 119.950 0.327 0.000 2.685 270 F HA 1.032 5.558 4.527 -0.000 0.000 0.315 270 F C -0.452 174.986 175.800 -0.603 0.000 1.126 270 F CA -0.642 57.218 58.000 -0.235 0.000 0.950 270 F CB 1.564 40.418 39.000 -0.243 0.000 1.360 270 F HN 0.496 nan 8.300 nan 0.000 0.469 271 G N -0.908 107.185 108.800 -1.179 0.000 2.348 271 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 271 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 271 G C -0.779 173.747 174.900 -0.623 0.000 1.258 271 G CA 0.085 44.675 45.100 -0.849 0.000 0.868 271 G HN 2.223 nan 8.290 nan 0.000 0.488 272 G N -1.273 107.493 108.800 -0.057 0.000 2.332 272 G HA2 0.573 4.533 3.960 -0.000 0.000 0.265 272 G HA3 0.573 4.533 3.960 -0.000 0.000 0.265 272 G C 0.145 175.228 174.900 0.305 0.000 1.329 272 G CA 0.755 45.983 45.100 0.213 0.000 0.949 272 G HN 2.205 nan 8.290 nan 0.000 0.476 273 S N -0.543 115.286 115.700 0.215 0.000 2.584 273 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 273 S C 1.642 176.227 174.600 -0.025 0.000 1.346 273 S CA 0.272 58.465 58.200 -0.012 0.000 1.018 273 S CB 1.484 64.645 63.200 -0.064 0.000 0.899 273 S HN 1.444 nan 8.310 nan 0.000 0.542 274 V N 1.907 121.779 119.914 -0.071 0.000 2.287 274 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 274 V C 2.930 179.008 176.094 -0.028 0.000 1.053 274 V CA 2.407 64.677 62.300 -0.051 0.000 1.027 274 V CB -1.358 30.460 31.823 -0.008 0.000 0.646 274 V HN 1.031 nan 8.190 nan 0.000 0.447 275 Q N -0.316 119.472 119.800 -0.019 0.000 2.061 275 Q HA -0.257 4.082 4.340 -0.000 0.000 0.204 275 Q C 2.279 178.273 176.000 -0.010 0.000 0.984 275 Q CA 1.962 57.760 55.803 -0.007 0.000 0.846 275 Q CB -0.083 28.654 28.738 -0.003 0.000 0.902 275 Q HN 0.609 nan 8.270 nan 0.000 0.421 276 E N -0.262 119.937 120.200 -0.003 0.000 2.106 276 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 276 E C 2.157 178.730 176.600 -0.045 0.000 0.984 276 E CA 0.943 57.343 56.400 0.001 0.000 0.806 276 E CB -0.105 29.617 29.700 0.037 0.000 0.750 276 E HN 0.262 nan 8.360 nan 0.000 0.458 277 V N 1.552 121.440 119.914 -0.044 0.000 2.358 277 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 277 V C 2.374 178.413 176.094 -0.091 0.000 1.047 277 V CA 1.663 63.930 62.300 -0.054 0.000 1.035 277 V CB -0.452 31.337 31.823 -0.055 0.000 0.658 277 V HN 0.254 nan 8.190 nan 0.000 0.452 278 Q N -0.561 119.196 119.800 -0.071 0.000 2.167 278 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 278 Q C 2.482 178.420 176.000 -0.104 0.000 0.970 278 Q CA 1.236 57.003 55.803 -0.061 0.000 0.855 278 Q CB -0.157 28.578 28.738 -0.005 0.000 0.911 278 Q HN 0.576 nan 8.270 nan 0.000 0.438 279 R N 0.421 120.854 120.500 -0.111 0.000 2.075 279 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 279 R C 2.362 178.458 176.300 -0.341 0.000 1.126 279 R CA 0.979 57.001 56.100 -0.131 0.000 0.963 279 R CB -0.318 29.954 30.300 -0.046 0.000 0.858 279 R HN 0.249 nan 8.270 nan 0.000 0.435 280 L N 0.839 121.736 121.223 -0.542 0.000 2.017 280 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 280 L C 2.412 178.865 176.870 -0.696 0.000 1.073 280 L CA 2.081 56.253 54.840 -1.112 0.000 0.745 280 L CB -0.535 40.963 42.059 -0.936 0.000 0.894 280 L HN 0.321 nan 8.230 nan 0.000 0.432 281 T N -2.779 111.539 114.554 -0.393 0.000 2.867 281 T HA -0.258 4.091 4.350 -0.000 0.000 0.268 281 T C 1.998 176.589 174.700 -0.181 0.000 1.057 281 T CA 1.327 63.273 62.100 -0.256 0.000 1.136 281 T CB -0.467 68.316 68.868 -0.141 0.000 0.874 281 T HN 0.392 nan 8.240 nan 0.000 0.466 282 R N 1.239 121.643 120.500 -0.160 0.000 2.075 282 R HA 0.104 4.444 4.340 -0.000 0.000 0.232 282 R C 2.756 179.017 176.300 -0.066 0.000 1.126 282 R CA 1.263 57.322 56.100 -0.068 0.000 0.963 282 R CB -0.747 29.520 30.300 -0.054 0.000 0.858 282 R HN 0.475 nan 8.270 nan 0.000 0.435 283 A N 0.363 123.090 122.820 -0.155 0.000 1.902 283 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 283 A C 2.439 179.963 177.584 -0.100 0.000 1.181 283 A CA 1.605 53.583 52.037 -0.098 0.000 0.623 283 A CB -0.885 18.065 19.000 -0.084 0.000 0.818 283 A HN 0.594 nan 8.150 nan 0.000 0.443 284 C N -1.814 117.377 119.300 -0.183 0.000 2.440 284 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 284 C C 2.607 177.486 174.990 -0.186 0.000 1.295 284 C CA 1.123 60.035 59.018 -0.178 0.000 1.738 284 C CB -1.503 26.111 27.740 -0.210 0.000 1.987 284 C HN 0.829 nan 8.230 nan 0.000 0.492 285 H N 1.231 120.178 119.070 -0.204 0.000 2.321 285 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 285 H C 2.228 177.470 175.328 -0.144 0.000 1.087 285 H CA 1.946 57.893 56.048 -0.169 0.000 1.319 285 H CB -0.295 29.391 29.762 -0.126 0.000 1.379 285 H HN 0.526 nan 8.280 nan 0.000 0.501 286 Q N -0.480 119.202 119.800 -0.197 0.000 2.119 286 Q HA -0.057 4.282 4.340 -0.000 0.000 0.201 286 Q C 2.550 178.443 176.000 -0.179 0.000 0.972 286 Q CA 1.038 56.713 55.803 -0.214 0.000 0.847 286 Q CB -0.097 28.589 28.738 -0.086 0.000 0.903 286 Q HN 0.596 nan 8.270 nan 0.000 0.433 287 A N 0.958 123.690 122.820 -0.146 0.000 1.933 287 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 287 A C 2.054 179.526 177.584 -0.186 0.000 1.175 287 A CA 1.287 53.269 52.037 -0.091 0.000 0.628 287 A CB -0.434 18.582 19.000 0.028 0.000 0.814 287 A HN 0.275 nan 8.150 nan 0.000 0.444 288 M N -1.277 118.080 119.600 -0.404 0.000 2.254 288 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 288 M C 2.251 178.436 176.300 -0.192 0.000 1.066 288 M CA 1.226 56.305 55.300 -0.369 0.000 1.123 288 M CB -0.419 31.937 32.600 -0.407 0.000 1.388 288 M HN 0.426 nan 8.290 nan 0.000 0.425 289 M N -0.559 118.897 119.600 -0.239 0.000 2.175 289 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 289 M C 2.142 178.376 176.300 -0.110 0.000 1.063 289 M CA 1.110 56.292 55.300 -0.195 0.000 1.119 289 M CB -0.405 32.026 32.600 -0.282 0.000 1.377 289 M HN 0.093 nan 8.290 nan 0.000 0.415 290 V N 0.426 120.286 119.914 -0.091 0.000 2.343 290 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 290 V C 1.677 177.761 176.094 -0.016 0.000 1.051 290 V CA 1.934 64.209 62.300 -0.043 0.000 1.036 290 V CB -0.717 31.092 31.823 -0.023 0.000 0.654 290 V HN 0.366 nan 8.190 nan 0.000 0.451 291 D N -0.516 119.886 120.400 0.004 0.000 2.117 291 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 291 D C 2.209 178.517 176.300 0.013 0.000 0.987 291 D CA 1.488 55.510 54.000 0.035 0.000 0.829 291 D CB -0.217 40.644 40.800 0.103 0.000 0.961 291 D HN 0.524 nan 8.370 nan 0.000 0.460 292 Q N 0.061 119.857 119.800 -0.007 0.000 2.061 292 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 292 Q C 1.984 177.976 176.000 -0.013 0.000 0.984 292 Q CA 1.730 57.527 55.803 -0.011 0.000 0.846 292 Q CB -0.119 28.602 28.738 -0.028 0.000 0.902 292 Q HN 0.235 nan 8.270 nan 0.000 0.421 293 A N 0.688 123.495 122.820 -0.021 0.000 2.019 293 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 293 A C 1.391 178.967 177.584 -0.012 0.000 1.164 293 A CA 1.547 53.573 52.037 -0.018 0.000 0.644 293 A CB -0.537 18.449 19.000 -0.024 0.000 0.805 293 A HN 0.591 nan 8.150 nan 0.000 0.449 294 N N -0.777 117.917 118.700 -0.009 0.000 2.383 294 N HA 0.264 5.003 4.740 -0.000 0.000 0.192 294 N C 0.757 176.264 175.510 -0.005 0.000 1.141 294 N CA 0.256 53.301 53.050 -0.007 0.000 0.851 294 N CB 0.115 38.600 38.487 -0.005 0.000 0.976 294 N HN 0.567 nan 8.380 nan 0.000 0.465 295 G N 1.911 110.709 108.800 -0.003 0.000 2.246 295 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.273 295 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.273 295 G C -0.210 174.691 174.900 0.002 0.000 1.055 295 G CA 0.199 45.298 45.100 -0.002 0.000 0.851 295 G HN 0.414 nan 8.290 nan 0.000 0.500 296 I N -1.110 119.466 120.570 0.010 0.000 2.686 296 I HA 0.717 4.887 4.170 -0.000 0.000 0.295 296 I C -1.209 174.931 176.117 0.039 0.000 1.114 296 I CA -1.340 59.969 61.300 0.015 0.000 1.038 296 I CB 2.115 40.121 38.000 0.009 0.000 1.238 296 I HN 0.057 nan 8.210 nan 0.000 0.420 297 E N 5.788 126.012 120.200 0.039 0.000 2.218 297 E HA 0.628 4.978 4.350 -0.000 0.000 0.263 297 E C -0.788 175.831 176.600 0.032 0.000 0.879 297 E CA -0.553 55.894 56.400 0.078 0.000 0.762 297 E CB 1.846 31.604 29.700 0.098 0.000 1.166 297 E HN 0.692 nan 8.360 nan 0.000 0.415 298 A N 3.863 126.723 122.820 0.066 0.000 2.561 298 A HA 0.018 4.338 4.320 -0.000 0.000 0.234 298 A C 1.514 178.970 177.584 -0.213 0.000 1.055 298 A CA 0.491 52.499 52.037 -0.048 0.000 0.756 298 A CB 0.383 19.334 19.000 -0.081 0.000 0.986 298 A HN 0.874 nan 8.150 nan 0.000 0.505 299 V N 2.204 121.984 119.914 -0.224 0.000 2.317 299 V HA -0.231 3.888 4.120 -0.000 0.000 0.251 299 V C 1.151 176.761 176.094 -0.806 0.000 1.065 299 V CA 2.363 64.400 62.300 -0.437 0.000 1.049 299 V CB -0.374 31.280 31.823 -0.282 0.000 0.651 299 V HN 0.880 nan 8.190 nan 0.000 0.450 300 W N -0.178 120.977 121.300 -0.242 0.000 2.570 300 W HA 0.407 5.067 4.660 -0.000 0.000 0.410 300 W C 1.124 177.558 176.519 -0.142 0.000 0.889 300 W CA -0.124 57.094 57.345 -0.212 0.000 2.386 300 W CB -0.004 29.479 29.460 0.039 0.000 1.228 300 W HN 0.447 nan 8.180 nan 0.000 0.692 301 H N -0.809 118.380 119.070 0.198 0.000 1.452 301 H HA -0.322 4.234 4.556 -0.000 0.000 0.090 301 H C 0.982 176.474 175.328 0.274 0.000 0.968 301 H CA 1.611 57.779 56.048 0.200 0.000 1.901 301 H CB -1.402 28.446 29.762 0.142 0.000 2.257 301 H HN 0.071 nan 8.280 nan 0.000 0.961 302 D N 1.235 121.847 120.400 0.353 0.000 2.158 302 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 302 D C 2.094 178.491 176.300 0.162 0.000 0.995 302 D CA 1.832 55.955 54.000 0.206 0.000 0.846 302 D CB -0.327 40.518 40.800 0.074 0.000 0.941 302 D HN 0.574 nan 8.370 nan 0.000 0.456 303 E N 0.169 120.479 120.200 0.184 0.000 2.110 303 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 303 E C 1.692 178.338 176.600 0.077 0.000 0.988 303 E CA 1.116 57.585 56.400 0.115 0.000 0.804 303 E CB 0.097 29.905 29.700 0.179 0.000 0.745 303 E HN 0.090 nan 8.360 nan 0.000 0.458 304 S N -0.346 115.436 115.700 0.137 0.000 2.368 304 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 304 S C 1.592 176.125 174.600 -0.111 0.000 1.029 304 S CA 1.382 59.603 58.200 0.036 0.000 0.988 304 S CB -0.360 62.824 63.200 -0.027 0.000 0.838 304 S HN 0.469 nan 8.310 nan 0.000 0.462 305 H N 0.828 119.908 119.070 0.017 0.000 2.395 305 H HA 0.128 4.684 4.556 -0.000 0.000 0.299 305 H C 2.058 177.352 175.328 -0.057 0.000 1.070 305 H CA 1.065 57.102 56.048 -0.018 0.000 1.356 305 H CB -0.213 29.532 29.762 -0.028 0.000 1.401 305 H HN 0.210 nan 8.280 nan 0.000 0.524 306 L N 0.324 121.543 121.223 -0.007 0.000 2.083 306 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 306 L C 1.861 178.686 176.870 -0.075 0.000 1.083 306 L CA 1.348 56.108 54.840 -0.133 0.000 0.752 306 L CB -0.160 41.748 42.059 -0.250 0.000 0.899 306 L HN 0.307 nan 8.230 nan 0.000 0.433 307 N N 0.039 118.700 118.700 -0.065 0.000 2.188 307 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 307 N C 1.808 177.253 175.510 -0.109 0.000 1.018 307 N CA 1.203 54.227 53.050 -0.043 0.000 0.858 307 N CB -0.012 38.417 38.487 -0.097 0.000 0.989 307 N HN 0.238 nan 8.380 nan 0.000 0.426 308 K N 0.763 121.090 120.400 -0.122 0.000 2.057 308 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 308 K C 1.971 178.554 176.600 -0.028 0.000 1.050 308 K CA 1.011 57.223 56.287 -0.125 0.000 0.935 308 K CB -0.715 31.735 32.500 -0.083 0.000 0.715 308 K HN 0.159 nan 8.250 nan 0.000 0.439 309 Y N 0.675 120.928 120.300 -0.078 0.000 2.145 309 Y HA -0.087 4.462 4.550 -0.000 0.000 0.286 309 Y C 1.573 177.469 175.900 -0.007 0.000 1.145 309 Y CA 1.828 59.912 58.100 -0.028 0.000 1.148 309 Y CB -0.064 38.302 38.460 -0.158 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.373 120.836 121.223 -0.022 0.000 2.376 310 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 310 L C 2.152 178.941 176.870 -0.136 0.000 1.133 310 L CA 0.459 55.204 54.840 -0.159 0.000 0.816 310 L CB -0.451 41.357 42.059 -0.419 0.000 0.933 310 L HN 0.337 nan 8.230 nan 0.000 0.449 311 L N -0.298 120.862 121.223 -0.105 0.000 2.072 311 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 311 L C 2.503 179.217 176.870 -0.261 0.000 1.079 311 L CA 1.633 56.387 54.840 -0.143 0.000 0.752 311 L CB -0.394 41.562 42.059 -0.173 0.000 0.906 311 L HN 0.059 nan 8.230 nan 0.000 0.436 312 R N -0.816 119.507 120.500 -0.295 0.000 2.276 312 R HA 0.152 4.492 4.340 -0.000 0.000 0.196 312 R C -0.161 175.686 176.300 -0.755 0.000 0.961 312 R CA 0.282 56.105 56.100 -0.462 0.000 1.024 312 R CB -0.633 29.403 30.300 -0.441 0.000 0.940 312 R HN 0.506 nan 8.270 nan 0.000 0.480 313 H N 0.437 119.197 119.070 -0.516 0.000 2.854 313 H HA 0.246 4.802 4.556 -0.000 0.000 0.275 313 H C -0.557 174.510 175.328 -0.434 0.000 1.198 313 H CA -0.743 54.998 56.048 -0.511 0.000 1.489 313 H CB 0.826 30.122 29.762 -0.777 0.000 1.519 313 H HN -0.358 nan 8.280 nan 0.000 0.503 314 K N 3.740 123.887 120.400 -0.421 0.000 2.484 314 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 314 K C -2.303 174.169 176.600 -0.215 0.000 1.013 314 K CA -1.416 54.502 56.287 -0.615 0.000 1.029 314 K CB 0.190 31.863 32.500 -1.378 0.000 0.902 314 K HN 0.456 nan 8.250 nan 0.000 0.481 315 P HA 0.038 nan 4.420 nan 0.000 0.274 315 P C 0.469 177.983 177.300 0.358 0.000 1.231 315 P CA -0.152 63.045 63.100 0.162 0.000 0.790 315 P CB 0.476 32.255 31.700 0.132 0.000 0.951 316 T N -1.362 113.348 114.554 0.259 0.000 3.113 316 T HA 0.135 4.485 4.350 -0.000 0.000 0.256 316 T C 0.559 175.387 174.700 0.213 0.000 1.131 316 T CA 0.568 62.824 62.100 0.259 0.000 1.074 316 T CB -0.037 68.945 68.868 0.190 0.000 0.944 316 T HN 0.379 nan 8.240 nan 0.000 0.516 317 K N 0.167 120.688 120.400 0.202 0.000 2.546 317 K HA 0.614 4.934 4.320 -0.000 0.000 0.264 317 K C -1.996 174.665 176.600 0.102 0.000 0.937 317 K CA -0.789 55.549 56.287 0.086 0.000 0.833 317 K CB 3.171 35.650 32.500 -0.036 0.000 1.378 317 K HN -0.101 nan 8.250 nan 0.000 0.432 318 V N 3.551 123.460 119.914 -0.008 0.000 2.531 318 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 318 V C -0.462 175.475 176.094 -0.261 0.000 1.034 318 V CA -0.933 61.347 62.300 -0.032 0.000 0.865 318 V CB 1.595 33.392 31.823 -0.044 0.000 0.995 318 V HN 0.561 nan 8.190 nan 0.000 0.424 319 L N 3.996 125.015 121.223 -0.340 0.000 2.326 319 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 319 L C 0.953 177.546 176.870 -0.462 0.000 1.092 319 L CA -0.131 54.361 54.840 -0.581 0.000 0.810 319 L CB 1.656 43.184 42.059 -0.886 0.000 1.153 319 L HN 0.837 nan 8.230 nan 0.000 0.439 320 S N 2.323 117.674 115.700 -0.581 0.000 2.608 320 S HA 0.228 4.698 4.470 -0.000 0.000 0.261 320 S C -1.928 172.434 174.600 -0.397 0.000 1.314 320 S CA -1.046 56.623 58.200 -0.884 0.000 0.992 320 S CB 0.652 62.726 63.200 -1.877 0.000 0.935 320 S HN 0.447 nan 8.310 nan 0.000 0.564 321 P HA -0.005 nan 4.420 nan 0.000 0.231 321 P C 0.726 178.029 177.300 0.005 0.000 1.158 321 P CA 0.825 63.913 63.100 -0.021 0.000 0.763 321 P CB -0.123 31.620 31.700 0.072 0.000 0.805 322 E N -1.516 118.567 120.200 -0.194 0.000 2.209 322 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 322 E C 0.992 177.445 176.600 -0.244 0.000 0.993 322 E CA 1.059 57.295 56.400 -0.275 0.000 0.819 322 E CB -0.522 28.983 29.700 -0.326 0.000 0.745 322 E HN 0.446 nan 8.360 nan 0.000 0.477 323 Y N -0.238 120.038 120.300 -0.039 0.000 2.546 323 Y HA 0.207 4.756 4.550 -0.000 0.000 0.287 323 Y C 0.685 176.809 175.900 0.374 0.000 1.158 323 Y CA 0.388 58.549 58.100 0.102 0.000 1.307 323 Y CB 0.570 38.919 38.460 -0.184 0.000 1.036 323 Y HN -0.062 nan 8.280 nan 0.000 0.532 324 L N 0.365 121.808 121.223 0.366 0.000 2.727 324 L HA 0.200 4.540 4.340 -0.000 0.000 0.255 324 L C -1.665 175.345 176.870 0.233 0.000 0.983 324 L CA -0.299 54.741 54.840 0.333 0.000 0.945 324 L CB 0.728 43.011 42.059 0.373 0.000 1.242 324 L HN 0.131 nan 8.230 nan 0.000 0.449 325 W N 4.154 125.400 121.300 -0.090 0.000 2.902 325 W HA 0.462 5.121 4.660 -0.000 0.000 0.346 325 W C -1.468 174.967 176.519 -0.141 0.000 1.139 325 W CA -0.389 56.886 57.345 -0.115 0.000 1.139 325 W CB 2.254 31.618 29.460 -0.160 0.000 1.439 325 W HN 0.379 nan 8.180 nan 0.000 0.558 326 D N 2.838 122.864 120.400 -0.624 0.000 2.389 326 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 326 D C 0.598 176.696 176.300 -0.337 0.000 1.239 326 D CA -0.111 53.664 54.000 -0.375 0.000 0.925 326 D CB 1.540 42.123 40.800 -0.361 0.000 1.145 326 D HN 0.524 nan 8.370 nan 0.000 0.542 327 Q N 2.262 122.075 119.800 0.021 0.000 2.224 327 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 327 Q C 1.411 177.465 176.000 0.090 0.000 0.970 327 Q CA 1.380 57.296 55.803 0.187 0.000 0.865 327 Q CB 0.397 29.241 28.738 0.177 0.000 0.922 327 Q HN 0.351 nan 8.270 nan 0.000 0.445 328 Q N -0.058 119.752 119.800 0.016 0.000 2.084 328 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 328 Q C 1.634 177.631 176.000 -0.005 0.000 0.978 328 Q CA 1.437 57.249 55.803 0.015 0.000 0.844 328 Q CB -0.042 28.696 28.738 -0.001 0.000 0.898 328 Q HN 0.386 nan 8.270 nan 0.000 0.426 329 L N -0.723 120.459 121.223 -0.067 0.000 2.375 329 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 329 L C 1.455 178.270 176.870 -0.090 0.000 1.108 329 L CA 0.845 55.633 54.840 -0.086 0.000 0.830 329 L CB -0.332 41.647 42.059 -0.133 0.000 0.959 329 L HN 0.305 nan 8.230 nan 0.000 0.457 330 L N -1.964 119.193 121.223 -0.110 0.000 2.966 330 L HA 0.372 4.712 4.340 -0.000 0.000 0.262 330 L C 1.244 178.302 176.870 0.313 0.000 1.165 330 L CA 0.295 55.126 54.840 -0.015 0.000 0.978 330 L CB 0.547 42.348 42.059 -0.430 0.000 1.337 330 L HN 0.297 nan 8.230 nan 0.000 0.563 331 G N 0.743 109.730 108.800 0.312 0.000 2.552 331 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 331 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 331 G C -1.075 174.175 174.900 0.583 0.000 1.234 331 G CA 0.165 45.496 45.100 0.385 0.000 0.944 331 G HN 0.189 nan 8.290 nan 0.000 0.568 332 W N 2.514 123.944 121.300 0.218 0.000 2.387 332 W HA 0.586 5.245 4.660 -0.000 0.000 0.285 332 W C -2.309 174.221 176.519 0.019 0.000 1.011 332 W CA -2.397 54.983 57.345 0.059 0.000 1.576 332 W CB -0.217 29.249 29.460 0.009 0.000 1.540 332 W HN 0.542 nan 8.180 nan 0.000 0.383 333 P HA 0.210 nan 4.420 nan 0.000 0.269 333 P C 0.837 178.235 177.300 0.163 0.000 1.215 333 P CA 0.357 63.599 63.100 0.235 0.000 0.780 333 P CB 0.985 32.845 31.700 0.268 0.000 0.898 334 A N 2.075 124.942 122.820 0.078 0.000 1.978 334 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 334 A C 2.027 179.623 177.584 0.020 0.000 1.170 334 A CA 1.656 53.700 52.037 0.012 0.000 0.636 334 A CB -1.296 17.697 19.000 -0.012 0.000 0.810 334 A HN 0.469 nan 8.150 nan 0.000 0.448 335 V N -0.220 119.716 119.914 0.036 0.000 2.913 335 V HA 0.027 4.147 4.120 -0.000 0.000 0.260 335 V C 0.609 176.719 176.094 0.026 0.000 1.098 335 V CA 0.927 63.220 62.300 -0.011 0.000 1.121 335 V CB -0.426 31.402 31.823 0.008 0.000 0.714 335 V HN 0.444 nan 8.190 nan 0.000 0.487 336 L N 0.986 122.236 121.223 0.044 0.000 2.272 336 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 336 L C 1.366 178.358 176.870 0.204 0.000 1.045 336 L CA -0.203 54.651 54.840 0.023 0.000 0.842 336 L CB 0.931 42.794 42.059 -0.328 0.000 1.224 336 L HN 0.133 nan 8.230 nan 0.000 0.430 337 R N 1.513 122.102 120.500 0.149 0.000 2.193 337 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 337 R C -0.045 176.394 176.300 0.231 0.000 1.055 337 R CA 0.798 56.994 56.100 0.160 0.000 0.995 337 R CB 0.206 30.549 30.300 0.072 0.000 0.893 337 R HN 0.504 nan 8.270 nan 0.000 0.459 338 K N 0.500 120.967 120.400 0.111 0.000 2.502 338 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 338 K C -1.234 175.192 176.600 -0.290 0.000 0.938 338 K CA -0.593 55.694 56.287 -0.001 0.000 0.819 338 K CB 2.538 35.025 32.500 -0.023 0.000 1.333 338 K HN -0.121 nan 8.250 nan 0.000 0.434 339 L N 3.721 124.665 121.223 -0.464 0.000 2.324 339 L HA 0.429 4.769 4.340 -0.000 0.000 0.274 339 L C 0.901 177.578 176.870 -0.322 0.000 1.012 339 L CA -0.454 54.052 54.840 -0.557 0.000 0.859 339 L CB 1.037 42.577 42.059 -0.864 0.000 1.224 339 L HN 0.540 nan 8.230 nan 0.000 0.429 340 R N 2.366 122.716 120.500 -0.250 0.000 2.112 340 R HA 0.164 4.503 4.340 -0.000 0.000 0.216 340 R C -0.057 176.262 176.300 0.031 0.000 1.080 340 R CA 0.892 56.900 56.100 -0.153 0.000 0.996 340 R CB 0.452 30.578 30.300 -0.289 0.000 0.902 340 R HN 0.329 nan 8.270 nan 0.000 0.449 341 F N 1.685 121.533 119.950 -0.171 0.000 2.585 341 F HA 0.292 4.819 4.527 -0.000 0.000 0.319 341 F C -0.813 174.902 175.800 -0.140 0.000 1.165 341 F CA -0.741 57.110 58.000 -0.248 0.000 0.949 341 F CB 1.835 40.694 39.000 -0.234 0.000 1.218 341 F HN -0.109 nan 8.300 nan 0.000 0.453 342 T N 2.383 116.686 114.554 -0.419 0.000 2.901 342 T HA 0.830 5.180 4.350 -0.000 0.000 0.293 342 T C -0.385 174.071 174.700 -0.406 0.000 1.084 342 T CA -0.891 61.021 62.100 -0.313 0.000 1.008 342 T CB 1.632 70.418 68.868 -0.137 0.000 1.170 342 T HN 0.786 nan 8.240 nan 0.000 0.509 343 A N 1.222 123.874 122.820 -0.280 0.000 2.407 343 A HA 0.605 4.925 4.320 -0.000 0.000 0.248 343 A C 0.223 177.722 177.584 -0.142 0.000 1.082 343 A CA -0.619 51.272 52.037 -0.243 0.000 0.785 343 A CB -0.017 18.867 19.000 -0.193 0.000 1.020 343 A HN 0.883 nan 8.150 nan 0.000 0.489 344 V N 4.818 124.676 119.914 -0.094 0.000 2.465 344 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 344 V C -1.084 175.044 176.094 0.058 0.000 1.045 344 V CA -0.907 61.409 62.300 0.028 0.000 0.938 344 V CB 0.590 32.515 31.823 0.170 0.000 0.986 344 V HN 1.021 nan 8.190 nan 0.000 0.467 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.132 63.100 0.054 0.000 0.800 345 P CB 0.000 31.726 31.700 0.043 0.000 0.726