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 3kt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRSLL TQIGATLNFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRSLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.123 177.300 -0.296 0.000 1.155 1 P CA 0.000 62.887 63.100 -0.356 0.000 0.800 1 P CB 0.000 31.496 31.700 -0.340 0.000 0.726 2 Q N 0.442 120.163 119.800 -0.131 0.000 2.245 2 Q HA 0.677 5.004 4.340 -0.021 0.000 0.256 2 Q C -1.369 174.626 176.000 -0.008 0.000 0.942 2 Q CA -0.800 54.972 55.803 -0.051 0.000 0.896 2 Q CB 2.061 30.790 28.738 -0.015 0.000 1.272 2 Q HN 0.411 nan 8.270 nan 0.000 0.442 3 V N 3.078 123.014 119.914 0.037 0.000 2.623 3 V HA 0.560 4.667 4.120 -0.021 0.000 0.304 3 V C -0.423 175.715 176.094 0.072 0.000 1.054 3 V CA -0.026 62.313 62.300 0.065 0.000 0.882 3 V CB 1.687 33.564 31.823 0.090 0.000 1.002 3 V HN 1.031 nan 8.190 nan 0.000 0.424 4 T N 4.095 118.713 114.554 0.106 0.000 2.770 4 T HA 0.533 4.870 4.350 -0.021 0.000 0.281 4 T C 0.492 175.228 174.700 0.060 0.000 0.981 4 T CA -0.465 61.707 62.100 0.120 0.000 0.955 4 T CB 1.189 70.243 68.868 0.309 0.000 1.060 4 T HN 0.664 nan 8.240 nan 0.000 0.531 5 L N -0.506 120.655 121.223 -0.104 0.000 3.066 5 L HA 0.336 4.664 4.340 -0.021 0.000 0.265 5 L C 0.860 177.604 176.870 -0.209 0.000 1.232 5 L CA -0.537 54.208 54.840 -0.158 0.000 1.031 5 L CB -0.116 41.814 42.059 -0.214 0.000 1.379 5 L HN 0.744 nan 8.230 nan 0.000 0.563 6 W N 0.102 121.402 121.300 0.000 0.000 2.465 6 W HA -0.019 4.629 4.660 -0.021 0.000 0.268 6 W C 1.207 177.727 176.519 0.000 0.000 1.242 6 W CA 0.249 57.594 57.345 0.000 0.000 1.248 6 W CB 0.136 29.597 29.460 0.003 0.000 1.118 6 W HN 0.146 nan 8.180 nan 0.000 0.587 7 Q N -0.263 119.643 119.800 0.177 0.000 2.458 7 Q HA 0.352 4.679 4.340 -0.021 0.000 0.282 7 Q C -0.225 175.804 176.000 0.048 0.000 1.106 7 Q CA -1.204 54.660 55.803 0.101 0.000 0.814 7 Q CB 1.194 29.991 28.738 0.099 0.000 1.425 7 Q HN -0.002 nan 8.270 nan 0.000 0.437 8 R N 2.117 122.634 120.500 0.029 0.000 2.538 8 R HA 0.073 4.400 4.340 -0.021 0.000 0.282 8 R C -1.850 174.459 176.300 0.016 0.000 1.009 8 R CA -0.786 55.319 56.100 0.008 0.000 1.063 8 R CB -0.170 30.130 30.300 0.001 0.000 0.945 8 R HN 0.214 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.260 9 P C -0.734 176.574 177.300 0.013 0.000 1.651 9 P CA 0.261 63.373 63.100 0.021 0.000 1.139 9 P CB 0.248 31.954 31.700 0.010 0.000 1.756 10 L N 3.603 124.840 121.223 0.022 0.000 2.343 10 L HA 0.599 4.926 4.340 -0.021 0.000 0.275 10 L C 0.792 177.680 176.870 0.029 0.000 1.056 10 L CA -1.033 53.814 54.840 0.012 0.000 0.804 10 L CB 1.835 43.901 42.059 0.011 0.000 1.203 10 L HN 0.133 nan 8.230 nan 0.000 0.440 11 V N -1.315 118.605 119.914 0.011 0.000 3.040 11 V HA 0.601 4.708 4.120 -0.021 0.000 0.312 11 V C -0.238 175.864 176.094 0.013 0.000 1.115 11 V CA -0.609 61.708 62.300 0.029 0.000 0.998 11 V CB 1.840 33.667 31.823 0.007 0.000 1.042 11 V HN 0.666 nan 8.190 nan 0.000 0.433 12 T N 4.412 118.984 114.554 0.031 0.000 2.806 12 T HA 0.719 5.056 4.350 -0.021 0.000 0.290 12 T C -0.087 174.620 174.700 0.012 0.000 0.966 12 T CA -0.001 62.110 62.100 0.018 0.000 1.060 12 T CB 0.596 69.481 68.868 0.027 0.000 0.927 12 T HN 0.948 nan 8.240 nan 0.000 0.485 13 I N -0.094 120.473 120.570 -0.005 0.000 2.892 13 I HA 0.762 4.920 4.170 -0.021 0.000 0.306 13 I C -0.790 175.320 176.117 -0.012 0.000 1.078 13 I CA -1.246 60.047 61.300 -0.012 0.000 1.032 13 I CB 2.317 40.297 38.000 -0.033 0.000 1.229 13 I HN 0.366 nan 8.210 nan 0.000 0.435 14 K N 5.567 125.961 120.400 -0.010 0.000 2.413 14 K HA 0.692 4.999 4.320 -0.021 0.000 0.257 14 K C -1.860 174.727 176.600 -0.023 0.000 0.946 14 K CA -0.678 55.600 56.287 -0.014 0.000 0.823 14 K CB 2.098 34.596 32.500 -0.004 0.000 1.109 14 K HN 0.839 nan 8.250 nan 0.000 0.427 15 I N 2.413 122.962 120.570 -0.034 0.000 2.656 15 I HA 0.371 4.528 4.170 -0.021 0.000 0.292 15 I C 0.279 176.363 176.117 -0.055 0.000 1.144 15 I CA 0.014 61.285 61.300 -0.048 0.000 1.038 15 I CB 1.889 39.850 38.000 -0.065 0.000 1.244 15 I HN 0.874 nan 8.210 nan 0.000 0.420 16 G N 4.595 113.362 108.800 -0.055 0.000 2.283 16 G HA2 -0.141 3.807 3.960 -0.021 0.000 0.280 16 G HA3 -0.141 3.807 3.960 -0.021 0.000 0.280 16 G C 1.046 175.924 174.900 -0.037 0.000 1.029 16 G CA 0.549 45.616 45.100 -0.055 0.000 0.840 16 G HN 2.138 nan 8.290 nan 0.000 0.505 17 G N -2.151 106.634 108.800 -0.026 0.000 2.168 17 G HA2 -0.247 3.701 3.960 -0.021 0.000 0.263 17 G HA3 -0.247 3.701 3.960 -0.021 0.000 0.263 17 G C 0.227 175.116 174.900 -0.019 0.000 0.977 17 G CA 1.372 46.462 45.100 -0.018 0.000 0.659 17 G HN 1.209 nan 8.290 nan 0.000 0.533 18 Q N -0.826 118.958 119.800 -0.026 0.000 2.348 18 Q HA 0.761 5.088 4.340 -0.021 0.000 0.271 18 Q C 0.067 176.053 176.000 -0.023 0.000 1.067 18 Q CA -0.861 54.927 55.803 -0.025 0.000 0.839 18 Q CB 1.880 30.597 28.738 -0.034 0.000 1.354 18 Q HN 0.322 nan 8.270 nan 0.000 0.447 19 L N 1.513 122.725 121.223 -0.018 0.000 2.309 19 L HA 0.609 4.936 4.340 -0.021 0.000 0.282 19 L C -0.288 176.572 176.870 -0.018 0.000 1.036 19 L CA -0.532 54.300 54.840 -0.014 0.000 0.806 19 L CB 0.912 42.967 42.059 -0.007 0.000 1.220 19 L HN 0.437 nan 8.230 nan 0.000 0.429 20 K N 1.821 122.210 120.400 -0.019 0.000 2.533 20 K HA 0.497 4.805 4.320 -0.021 0.000 0.272 20 K C -1.291 175.298 176.600 -0.018 0.000 0.985 20 K CA -0.953 55.321 56.287 -0.022 0.000 0.876 20 K CB 2.806 35.286 32.500 -0.033 0.000 1.452 20 K HN 0.467 nan 8.250 nan 0.000 0.439 21 E N 0.455 120.644 120.200 -0.018 0.000 2.191 21 E HA 0.636 4.973 4.350 -0.021 0.000 0.274 21 E C -1.379 175.205 176.600 -0.026 0.000 0.948 21 E CA -0.667 55.723 56.400 -0.016 0.000 0.802 21 E CB 2.034 31.729 29.700 -0.009 0.000 1.137 21 E HN 0.605 nan 8.360 nan 0.000 0.397 22 A N 2.572 125.374 122.820 -0.031 0.000 2.556 22 A HA 0.535 4.842 4.320 -0.021 0.000 0.294 22 A C -1.756 175.801 177.584 -0.046 0.000 1.091 22 A CA -0.702 51.309 52.037 -0.043 0.000 0.704 22 A CB 1.251 20.216 19.000 -0.057 0.000 1.300 22 A HN 0.458 nan 8.150 nan 0.000 0.406 23 L N 1.303 122.495 121.223 -0.051 0.000 2.275 23 L HA 0.552 4.879 4.340 -0.021 0.000 0.288 23 L C -0.697 176.130 176.870 -0.072 0.000 1.046 23 L CA -0.279 54.530 54.840 -0.051 0.000 0.805 23 L CB 0.695 42.725 42.059 -0.047 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.145 126.321 121.223 -0.077 0.000 2.456 24 L HA 0.223 4.550 4.340 -0.021 0.000 0.277 24 L C -0.304 176.513 176.870 -0.087 0.000 1.124 24 L CA 0.168 54.944 54.840 -0.107 0.000 0.880 24 L CB 0.107 42.098 42.059 -0.113 0.000 1.192 24 L HN 0.591 nan 8.230 nan 0.000 0.463 25 D N 1.994 122.337 120.400 -0.094 0.000 2.446 25 D HA 0.097 4.725 4.640 -0.021 0.000 0.251 25 D C 1.172 177.422 176.300 -0.083 0.000 1.137 25 D CA -0.388 53.563 54.000 -0.081 0.000 0.890 25 D CB 1.375 42.131 40.800 -0.074 0.000 1.071 25 D HN 0.578 nan 8.370 nan 0.000 0.528 26 T N -0.289 114.218 114.554 -0.079 0.000 3.007 26 T HA 0.002 4.340 4.350 -0.021 0.000 0.270 26 T C 1.683 176.343 174.700 -0.066 0.000 1.107 26 T CA 0.742 62.797 62.100 -0.075 0.000 1.118 26 T CB 0.046 68.875 68.868 -0.066 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.556 109.318 108.800 -0.064 0.000 2.985 27 G HA2 0.510 4.457 3.960 -0.021 0.000 0.209 27 G HA3 0.510 4.457 3.960 -0.021 0.000 0.209 27 G C 0.384 175.253 174.900 -0.051 0.000 1.165 27 G CA 0.026 45.092 45.100 -0.055 0.000 0.776 27 G HN 0.824 nan 8.290 nan 0.000 0.541 28 A N 0.204 122.990 122.820 -0.056 0.000 2.318 28 A HA 0.562 4.869 4.320 -0.021 0.000 0.324 28 A C 0.587 178.141 177.584 -0.050 0.000 1.170 28 A CA -0.511 51.496 52.037 -0.050 0.000 0.810 28 A CB 1.086 20.053 19.000 -0.056 0.000 1.198 28 A HN 0.020 nan 8.150 nan 0.000 0.484 29 D N 0.789 121.167 120.400 -0.036 0.000 2.117 29 D HA -0.029 4.598 4.640 -0.021 0.000 0.198 29 D C -0.002 176.275 176.300 -0.039 0.000 0.982 29 D CA 1.555 55.536 54.000 -0.032 0.000 0.828 29 D CB 0.294 41.085 40.800 -0.015 0.000 0.967 29 D HN 0.626 nan 8.370 nan 0.000 0.464 30 D N -0.629 119.751 120.400 -0.032 0.000 2.450 30 D HA 0.235 4.862 4.640 -0.021 0.000 0.238 30 D C -0.439 175.838 176.300 -0.037 0.000 1.020 30 D CA -0.335 53.648 54.000 -0.030 0.000 1.010 30 D CB 1.901 42.696 40.800 -0.008 0.000 1.342 30 D HN -0.236 nan 8.370 nan 0.000 0.530 31 T N 0.585 115.117 114.554 -0.037 0.000 2.832 31 T HA 0.389 4.726 4.350 -0.021 0.000 0.296 31 T C -0.065 174.618 174.700 -0.028 0.000 0.968 31 T CA -0.322 61.752 62.100 -0.043 0.000 1.107 31 T CB 0.722 69.561 68.868 -0.049 0.000 0.916 31 T HN 0.029 nan 8.240 nan 0.000 0.517 32 V N 5.464 125.357 119.914 -0.036 0.000 2.482 32 V HA 0.467 4.574 4.120 -0.021 0.000 0.295 32 V C -0.379 175.691 176.094 -0.040 0.000 1.026 32 V CA -0.837 61.445 62.300 -0.029 0.000 0.856 32 V CB 1.415 33.222 31.823 -0.028 0.000 1.001 32 V HN 0.717 nan 8.190 nan 0.000 0.424 33 L N 3.044 124.241 121.223 -0.042 0.000 2.334 33 L HA 0.606 4.933 4.340 -0.021 0.000 0.273 33 L C 0.516 177.355 176.870 -0.052 0.000 1.013 33 L CA -0.780 54.029 54.840 -0.052 0.000 0.816 33 L CB 2.049 44.069 42.059 -0.066 0.000 1.278 33 L HN 0.591 nan 8.230 nan 0.000 0.431 34 E N 0.715 120.885 120.200 -0.050 0.000 2.442 34 E HA -0.047 4.290 4.350 -0.021 0.000 0.260 34 E C -0.370 176.196 176.600 -0.056 0.000 1.148 34 E CA -0.249 56.123 56.400 -0.048 0.000 0.976 34 E CB 0.462 30.138 29.700 -0.040 0.000 0.967 34 E HN 0.362 nan 8.360 nan 0.000 0.454 35 E N 1.643 121.811 120.200 -0.054 0.000 2.708 35 E HA -0.072 4.265 4.350 -0.021 0.000 0.260 35 E C -0.595 175.967 176.600 -0.063 0.000 0.937 35 E CA 0.982 57.345 56.400 -0.062 0.000 0.953 35 E CB 0.046 29.715 29.700 -0.052 0.000 0.915 35 E HN 0.427 nan 8.360 nan 0.000 0.487 36 M N 1.166 120.718 119.600 -0.079 0.000 2.833 36 M HA 0.352 4.819 4.480 -0.021 0.000 0.270 36 M C -0.916 175.329 176.300 -0.091 0.000 1.209 36 M CA -0.931 54.322 55.300 -0.079 0.000 0.826 36 M CB 1.634 34.179 32.600 -0.091 0.000 1.657 36 M HN 0.184 nan 8.290 nan 0.000 0.492 37 S N 1.674 117.330 115.700 -0.074 0.000 2.422 37 S HA 0.630 5.087 4.470 -0.021 0.000 0.283 37 S C -0.944 173.595 174.600 -0.103 0.000 1.163 37 S CA -0.569 57.596 58.200 -0.059 0.000 1.054 37 S CB -0.275 62.908 63.200 -0.028 0.000 0.967 37 S HN 0.589 nan 8.310 nan 0.000 0.499 38 L N 5.776 126.911 121.223 -0.146 0.000 2.342 38 L HA 0.573 4.900 4.340 -0.021 0.000 0.271 38 L C -2.144 174.711 176.870 -0.026 0.000 1.008 38 L CA -2.352 52.346 54.840 -0.237 0.000 0.818 38 L CB 2.072 43.673 42.059 -0.764 0.000 1.296 38 L HN 0.503 nan 8.230 nan 0.000 0.427 39 P HA 0.495 nan 4.420 nan 0.000 0.281 39 P C -0.031 177.400 177.300 0.219 0.000 1.252 39 P CA 0.111 63.273 63.100 0.103 0.000 0.778 39 P CB 1.299 33.032 31.700 0.056 0.000 0.895 40 G N 1.311 110.256 108.800 0.241 0.000 2.526 40 G HA2 -0.116 3.831 3.960 -0.021 0.000 0.250 40 G HA3 -0.116 3.831 3.960 -0.021 0.000 0.250 40 G C -0.837 174.220 174.900 0.262 0.000 1.289 40 G CA -0.891 44.343 45.100 0.222 0.000 0.947 40 G HN 0.746 nan 8.290 nan 0.000 0.517 41 R N -0.237 120.330 120.500 0.112 0.000 2.577 41 R HA 0.681 5.008 4.340 -0.021 0.000 0.269 41 R C 0.132 176.372 176.300 -0.100 0.000 1.084 41 R CA 0.108 56.166 56.100 -0.071 0.000 1.163 41 R CB 0.479 30.699 30.300 -0.134 0.000 1.100 41 R HN 1.025 nan 8.270 nan 0.000 0.547 42 W N 0.912 122.020 121.300 -0.320 0.000 3.248 42 W HA 0.399 5.055 4.660 -0.007 0.000 0.311 42 W C -1.792 174.557 176.519 -0.284 0.000 1.258 42 W CA -0.990 56.039 57.345 -0.525 0.000 1.191 42 W CB 0.634 29.398 29.460 -1.161 0.000 1.389 42 W HN 0.380 nan 8.180 nan 0.000 0.561 43 K N 2.102 122.565 120.400 0.106 0.000 2.164 43 K HA 0.459 4.766 4.320 -0.021 0.000 0.258 43 K C -2.527 174.277 176.600 0.340 0.000 0.951 43 K CA -1.775 54.560 56.287 0.079 0.000 0.844 43 K CB 2.081 34.585 32.500 0.007 0.000 1.099 43 K HN -0.083 nan 8.250 nan 0.000 0.435 44 P HA 0.043 nan 4.420 nan 0.000 0.267 44 P C -1.056 176.332 177.300 0.147 0.000 1.205 44 P CA 0.075 63.362 63.100 0.312 0.000 0.765 44 P CB 0.568 32.409 31.700 0.235 0.000 0.828 45 K N 2.836 123.304 120.400 0.113 0.000 2.508 45 K HA 0.639 4.946 4.320 -0.021 0.000 0.260 45 K C -1.348 175.289 176.600 0.063 0.000 0.949 45 K CA -1.038 55.291 56.287 0.070 0.000 0.834 45 K CB 1.713 34.250 32.500 0.062 0.000 1.365 45 K HN 0.283 nan 8.250 nan 0.000 0.437 46 M N 4.726 124.353 119.600 0.044 0.000 2.311 46 M HA 0.490 4.957 4.480 -0.021 0.000 0.325 46 M C -0.961 175.374 176.300 0.058 0.000 1.061 46 M CA -0.627 54.710 55.300 0.060 0.000 0.957 46 M CB 1.178 33.765 32.600 -0.021 0.000 1.646 46 M HN 0.519 nan 8.290 nan 0.000 0.434 47 I N 0.799 121.427 120.570 0.098 0.000 2.689 47 I HA 1.010 5.167 4.170 -0.021 0.000 0.299 47 I C -0.163 176.023 176.117 0.114 0.000 1.059 47 I CA -0.920 60.425 61.300 0.075 0.000 1.055 47 I CB 2.073 40.101 38.000 0.046 0.000 1.243 47 I HN 0.668 nan 8.210 nan 0.000 0.425 48 G N 1.816 110.665 108.800 0.082 0.000 2.471 48 G HA2 0.809 4.756 3.960 -0.021 0.000 0.332 48 G HA3 0.809 4.756 3.960 -0.021 0.000 0.332 48 G C -0.582 174.343 174.900 0.041 0.000 1.176 48 G CA -0.518 44.639 45.100 0.094 0.000 0.949 48 G HN 1.158 nan 8.290 nan 0.000 0.488 49 G N -1.084 107.732 108.800 0.027 0.000 2.650 49 G HA2 0.442 4.390 3.960 -0.021 0.000 0.310 49 G HA3 0.442 4.390 3.960 -0.021 0.000 0.310 49 G C -0.900 173.988 174.900 -0.020 0.000 1.270 49 G CA -0.975 44.120 45.100 -0.010 0.000 0.810 49 G HN 0.676 nan 8.290 nan 0.000 0.493 50 I N 1.512 122.054 120.570 -0.046 0.000 2.683 50 I HA 0.299 4.456 4.170 -0.021 0.000 0.286 50 I C 1.568 177.642 176.117 -0.071 0.000 1.175 50 I CA 2.079 63.346 61.300 -0.056 0.000 1.429 50 I CB 0.853 38.806 38.000 -0.079 0.000 1.371 50 I HN 1.285 nan 8.210 nan 0.000 0.569 51 G N 3.679 112.450 108.800 -0.048 0.000 2.232 51 G HA2 -0.069 3.878 3.960 -0.021 0.000 0.226 51 G HA3 -0.069 3.878 3.960 -0.021 0.000 0.226 51 G C 0.491 175.364 174.900 -0.046 0.000 0.996 51 G CA -0.178 44.892 45.100 -0.049 0.000 0.626 51 G HN 1.483 nan 8.290 nan 0.000 0.509 52 G N -0.799 107.987 108.800 -0.023 0.000 2.250 52 G HA2 0.513 4.460 3.960 -0.021 0.000 0.196 52 G HA3 0.513 4.460 3.960 -0.021 0.000 0.196 52 G C -0.219 174.713 174.900 0.053 0.000 1.308 52 G CA 0.135 45.243 45.100 0.013 0.000 1.207 52 G HN 1.845 nan 8.290 nan 0.000 0.505 53 F N 0.402 120.347 119.950 -0.008 0.000 2.598 53 F HA 0.916 5.431 4.527 -0.021 0.000 0.327 53 F C 0.048 175.843 175.800 -0.009 0.000 1.057 53 F CA -1.251 56.743 58.000 -0.010 0.000 0.957 53 F CB 1.495 40.492 39.000 -0.005 0.000 1.278 53 F HN 0.871 nan 8.300 nan 0.000 0.484 54 I N -0.969 119.697 120.570 0.160 0.000 2.969 54 I HA 0.553 4.710 4.170 -0.021 0.000 0.307 54 I C -1.230 175.003 176.117 0.193 0.000 1.149 54 I CA -1.220 60.123 61.300 0.071 0.000 1.008 54 I CB 2.282 40.273 38.000 -0.015 0.000 1.232 54 I HN 0.554 nan 8.210 nan 0.000 0.435 55 K N 3.556 124.042 120.400 0.143 0.000 2.227 55 K HA 0.603 4.910 4.320 -0.021 0.000 0.280 55 K C -0.804 175.819 176.600 0.039 0.000 1.041 55 K CA -0.364 55.992 56.287 0.116 0.000 0.905 55 K CB 1.772 34.340 32.500 0.114 0.000 1.068 55 K HN 0.669 nan 8.250 nan 0.000 0.470 56 V N 1.093 121.023 119.914 0.028 0.000 3.074 56 V HA 0.622 4.730 4.120 -0.021 0.000 0.314 56 V C -0.618 175.444 176.094 -0.055 0.000 1.117 56 V CA -1.266 61.022 62.300 -0.021 0.000 1.014 56 V CB 1.883 33.709 31.823 0.006 0.000 1.057 56 V HN 0.685 nan 8.190 nan 0.000 0.438 57 R N 1.760 122.166 120.500 -0.156 0.000 2.312 57 R HA 0.473 4.800 4.340 -0.021 0.000 0.311 57 R C -0.590 175.702 176.300 -0.014 0.000 1.004 57 R CA -0.429 55.522 56.100 -0.250 0.000 0.902 57 R CB 1.570 31.333 30.300 -0.895 0.000 1.073 57 R HN 0.886 nan 8.270 nan 0.000 0.457 58 Q N 3.382 123.222 119.800 0.067 0.000 2.331 58 Q HA 0.201 4.529 4.340 -0.021 0.000 0.257 58 Q C -1.446 174.582 176.000 0.047 0.000 0.957 58 Q CA -0.471 55.390 55.803 0.097 0.000 0.923 58 Q CB 0.709 29.500 28.738 0.088 0.000 1.212 58 Q HN 0.500 nan 8.270 nan 0.000 0.443 59 Y N 2.296 122.664 120.300 0.114 0.000 2.341 59 Y HA 0.339 4.880 4.550 -0.015 0.000 0.337 59 Y C -0.116 175.827 175.900 0.071 0.000 1.014 59 Y CA -0.733 57.437 58.100 0.116 0.000 1.111 59 Y CB 1.455 39.968 38.460 0.089 0.000 1.194 59 Y HN 0.581 nan 8.280 nan 0.000 0.462 60 D N 1.623 122.139 120.400 0.193 0.000 2.326 60 D HA 0.240 4.868 4.640 -0.021 0.000 0.248 60 D C -0.372 175.996 176.300 0.113 0.000 1.001 60 D CA -0.514 53.559 54.000 0.122 0.000 0.961 60 D CB 1.378 42.225 40.800 0.079 0.000 1.183 60 D HN 0.617 nan 8.370 nan 0.000 0.502 61 Q N -0.572 119.275 119.800 0.078 0.000 2.481 61 Q HA -0.159 4.168 4.340 -0.021 0.000 0.272 61 Q C -0.354 175.683 176.000 0.062 0.000 1.157 61 Q CA 0.461 56.302 55.803 0.063 0.000 0.935 61 Q CB -1.113 27.661 28.738 0.059 0.000 1.338 61 Q HN 0.388 nan 8.270 nan 0.000 0.494 62 I N 1.376 121.982 120.570 0.060 0.000 2.371 62 I HA 0.189 4.346 4.170 -0.021 0.000 0.290 62 I C 0.428 176.553 176.117 0.014 0.000 1.028 62 I CA -0.772 60.549 61.300 0.035 0.000 1.345 62 I CB 0.807 38.818 38.000 0.018 0.000 1.407 62 I HN 0.194 nan 8.210 nan 0.000 0.501 63 L N 8.860 130.087 121.223 0.007 0.000 2.319 63 L HA 0.426 4.754 4.340 -0.021 0.000 0.280 63 L C -0.447 176.418 176.870 -0.009 0.000 1.099 63 L CA 0.563 55.405 54.840 0.004 0.000 0.828 63 L CB 0.211 42.274 42.059 0.008 0.000 1.150 63 L HN 0.352 nan 8.230 nan 0.000 0.442 64 I N 4.606 125.171 120.570 -0.009 0.000 2.582 64 I HA 0.349 4.506 4.170 -0.021 0.000 0.292 64 I C -0.687 175.428 176.117 -0.003 0.000 1.066 64 I CA -0.658 60.632 61.300 -0.017 0.000 1.053 64 I CB 2.072 40.052 38.000 -0.033 0.000 1.241 64 I HN 0.597 nan 8.210 nan 0.000 0.421 65 E N 6.801 127.002 120.200 0.002 0.000 2.114 65 E HA 0.510 4.847 4.350 -0.021 0.000 0.266 65 E C -1.019 175.596 176.600 0.024 0.000 0.896 65 E CA -0.372 56.042 56.400 0.024 0.000 0.750 65 E CB 2.050 31.765 29.700 0.025 0.000 1.121 65 E HN 0.406 nan 8.360 nan 0.000 0.413 66 I N 3.378 123.967 120.570 0.033 0.000 2.354 66 I HA 0.187 4.344 4.170 -0.021 0.000 0.286 66 I C 0.337 176.508 176.117 0.089 0.000 1.007 66 I CA -0.500 60.795 61.300 -0.008 0.000 1.167 66 I CB 0.727 38.652 38.000 -0.125 0.000 1.320 66 I HN 0.782 nan 8.210 nan 0.000 0.458 67 C N 4.149 123.528 119.300 0.130 0.000 0.168 67 C HA -0.238 4.209 4.460 -0.021 0.000 0.017 67 C C 2.009 177.139 174.990 0.233 0.000 0.171 67 C CA 0.849 60.018 59.018 0.252 0.000 0.499 67 C CB -1.256 26.790 27.740 0.510 0.000 3.212 67 C HN 1.038 nan 8.230 nan 0.000 1.118 68 G N 1.754 110.733 108.800 0.298 0.000 3.448 68 G HA2 0.333 4.280 3.960 -0.021 0.000 0.261 68 G HA3 0.333 4.280 3.960 -0.021 0.000 0.261 68 G C 0.030 174.892 174.900 -0.064 0.000 1.173 68 G CA 0.270 45.409 45.100 0.064 0.000 0.835 68 G HN 0.812 nan 8.290 nan 0.000 0.534 69 H N 0.452 119.571 119.070 0.081 0.000 2.495 69 H HA 0.349 4.892 4.556 -0.021 0.000 0.348 69 H C -0.515 174.828 175.328 0.025 0.000 1.113 69 H CA -0.606 55.479 56.048 0.062 0.000 1.195 69 H CB 2.126 31.940 29.762 0.087 0.000 1.521 69 H HN 0.015 nan 8.280 nan 0.000 0.509 70 K N 1.445 121.915 120.400 0.116 0.000 2.130 70 K HA 0.689 4.996 4.320 -0.021 0.000 0.268 70 K C -0.712 175.924 176.600 0.059 0.000 0.983 70 K CA -0.629 55.697 56.287 0.066 0.000 0.893 70 K CB 1.827 34.351 32.500 0.040 0.000 1.066 70 K HN 0.655 nan 8.250 nan 0.000 0.450 71 A N 2.912 125.750 122.820 0.031 0.000 2.572 71 A HA 0.668 4.975 4.320 -0.021 0.000 0.295 71 A C -1.271 176.320 177.584 0.012 0.000 1.072 71 A CA -0.743 51.305 52.037 0.017 0.000 0.691 71 A CB 1.019 20.012 19.000 -0.011 0.000 1.291 71 A HN 0.659 nan 8.150 nan 0.000 0.404 72 I N 1.150 121.730 120.570 0.017 0.000 2.498 72 I HA 0.706 4.863 4.170 -0.021 0.000 0.290 72 I C 0.597 176.727 176.117 0.021 0.000 1.032 72 I CA -0.111 61.202 61.300 0.020 0.000 1.073 72 I CB 2.278 40.295 38.000 0.029 0.000 1.251 72 I HN 1.032 nan 8.210 nan 0.000 0.426 73 G N 3.405 112.219 108.800 0.022 0.000 2.364 73 G HA2 0.240 4.187 3.960 -0.021 0.000 0.286 73 G HA3 0.240 4.187 3.960 -0.021 0.000 0.286 73 G C -1.303 173.620 174.900 0.038 0.000 1.241 73 G CA -0.435 44.681 45.100 0.026 0.000 0.887 73 G HN 0.338 nan 8.290 nan 0.000 0.484 74 T N 0.460 115.036 114.554 0.037 0.000 2.817 74 T HA 0.550 4.887 4.350 -0.021 0.000 0.293 74 T C -0.361 174.368 174.700 0.048 0.000 0.964 74 T CA -0.047 62.087 62.100 0.057 0.000 1.085 74 T CB 1.428 70.327 68.868 0.050 0.000 0.921 74 T HN 0.560 nan 8.240 nan 0.000 0.502 75 V N 5.118 125.082 119.914 0.084 0.000 2.531 75 V HA 0.430 4.537 4.120 -0.021 0.000 0.301 75 V C -0.259 175.906 176.094 0.119 0.000 1.034 75 V CA -0.890 61.445 62.300 0.059 0.000 0.865 75 V CB 1.576 33.404 31.823 0.007 0.000 0.995 75 V HN 0.719 nan 8.190 nan 0.000 0.424 76 L N 5.143 126.407 121.223 0.069 0.000 2.307 76 L HA 0.723 5.050 4.340 -0.021 0.000 0.282 76 L C -0.614 176.282 176.870 0.043 0.000 1.051 76 L CA -0.788 54.098 54.840 0.077 0.000 0.804 76 L CB 1.754 43.837 42.059 0.040 0.000 1.197 76 L HN 0.315 nan 8.230 nan 0.000 0.431 77 V N 1.754 121.699 119.914 0.050 0.000 2.540 77 V HA 0.951 5.058 4.120 -0.021 0.000 0.302 77 V C 0.316 176.381 176.094 -0.049 0.000 1.035 77 V CA -0.178 62.116 62.300 -0.011 0.000 0.873 77 V CB 1.474 33.290 31.823 -0.012 0.000 0.992 77 V HN 1.040 nan 8.190 nan 0.000 0.428 78 G N 4.950 113.718 108.800 -0.052 0.000 2.325 78 G HA2 0.344 4.291 3.960 -0.021 0.000 0.295 78 G HA3 0.344 4.291 3.960 -0.021 0.000 0.295 78 G C -3.012 171.861 174.900 -0.045 0.000 1.274 78 G CA -0.393 44.675 45.100 -0.055 0.000 0.857 78 G HN 0.385 nan 8.290 nan 0.000 0.499 79 P HA 0.146 nan 4.420 nan 0.000 0.261 79 P C 0.421 177.696 177.300 -0.042 0.000 1.650 79 P CA 0.484 63.560 63.100 -0.039 0.000 0.846 79 P CB -0.436 31.240 31.700 -0.040 0.000 1.758 80 T N 1.834 116.362 114.554 -0.043 0.000 2.897 80 T HA 0.216 4.554 4.350 -0.021 0.000 0.294 80 T C -1.162 173.509 174.700 -0.048 0.000 1.004 80 T CA -1.867 60.204 62.100 -0.049 0.000 1.106 80 T CB 0.694 69.534 68.868 -0.047 0.000 0.949 80 T HN 0.041 nan 8.240 nan 0.000 0.520 81 P HA 0.079 nan 4.420 nan 0.000 0.229 81 P C 0.035 177.309 177.300 -0.043 0.000 1.160 81 P CA 0.514 63.585 63.100 -0.049 0.000 0.777 81 P CB -0.091 31.565 31.700 -0.075 0.000 0.814 82 V N -3.848 116.036 119.914 -0.049 0.000 2.932 82 V HA 0.486 4.594 4.120 -0.021 0.000 0.307 82 V C -0.775 175.291 176.094 -0.046 0.000 1.147 82 V CA -1.456 60.817 62.300 -0.044 0.000 0.951 82 V CB 1.624 33.420 31.823 -0.046 0.000 1.031 82 V HN -0.229 nan 8.190 nan 0.000 0.426 83 N N 3.868 122.543 118.700 -0.043 0.000 2.468 83 N HA 0.484 5.211 4.740 -0.021 0.000 0.265 83 N C -0.333 175.146 175.510 -0.051 0.000 1.199 83 N CA 0.209 53.231 53.050 -0.047 0.000 0.928 83 N CB 0.996 39.456 38.487 -0.045 0.000 1.059 83 N HN 0.965 nan 8.380 nan 0.000 0.467 84 I N -1.079 119.458 120.570 -0.056 0.000 2.608 84 I HA 0.504 4.662 4.170 -0.021 0.000 0.295 84 I C -0.741 175.333 176.117 -0.071 0.000 1.049 84 I CA -1.027 60.236 61.300 -0.063 0.000 1.063 84 I CB 1.880 39.843 38.000 -0.061 0.000 1.248 84 I HN 0.042 nan 8.210 nan 0.000 0.424 85 I N 4.747 125.265 120.570 -0.088 0.000 2.304 85 I HA 0.456 4.614 4.170 -0.021 0.000 0.291 85 I C 0.933 176.984 176.117 -0.110 0.000 1.018 85 I CA 0.086 61.322 61.300 -0.106 0.000 1.260 85 I CB 0.640 38.554 38.000 -0.143 0.000 1.390 85 I HN 0.894 nan 8.210 nan 0.000 0.475 86 G N 5.700 114.441 108.800 -0.098 0.000 2.537 86 G HA2 0.358 4.306 3.960 -0.021 0.000 0.297 86 G HA3 0.358 4.306 3.960 -0.021 0.000 0.297 86 G C 0.895 175.722 174.900 -0.123 0.000 1.310 86 G CA -0.497 44.546 45.100 -0.096 0.000 1.027 86 G HN 0.576 nan 8.290 nan 0.000 0.505 87 R N -0.608 119.821 120.500 -0.119 0.000 2.096 87 R HA -0.123 4.204 4.340 -0.021 0.000 0.235 87 R C 2.912 179.094 176.300 -0.197 0.000 1.127 87 R CA 1.708 57.712 56.100 -0.159 0.000 0.968 87 R CB -0.277 29.947 30.300 -0.128 0.000 0.861 87 R HN 0.567 nan 8.270 nan 0.000 0.440 88 S N 0.530 116.148 115.700 -0.136 0.000 2.442 88 S HA -0.118 4.339 4.470 -0.021 0.000 0.236 88 S C 1.785 176.298 174.600 -0.144 0.000 1.007 88 S CA 0.862 58.987 58.200 -0.125 0.000 0.965 88 S CB -0.043 63.124 63.200 -0.055 0.000 0.773 88 S HN 0.221 nan 8.310 nan 0.000 0.504 89 L N 0.404 121.537 121.223 -0.150 0.000 2.425 89 L HA 0.477 4.804 4.340 -0.021 0.000 0.215 89 L C 1.941 178.680 176.870 -0.217 0.000 1.065 89 L CA 0.775 55.522 54.840 -0.154 0.000 0.842 89 L CB -0.436 41.549 42.059 -0.124 0.000 1.033 89 L HN 0.237 nan 8.230 nan 0.000 0.474 90 L N -0.178 120.897 121.223 -0.247 0.000 2.079 90 L HA -0.223 4.104 4.340 -0.021 0.000 0.210 90 L C 2.460 179.131 176.870 -0.332 0.000 1.081 90 L CA 1.965 56.632 54.840 -0.288 0.000 0.752 90 L CB -1.200 40.707 42.059 -0.253 0.000 0.896 90 L HN 0.502 nan 8.230 nan 0.000 0.433 91 T N -3.802 110.481 114.554 -0.451 0.000 2.867 91 T HA -0.212 4.125 4.350 -0.021 0.000 0.268 91 T C 1.735 176.171 174.700 -0.441 0.000 1.057 91 T CA 0.934 62.598 62.100 -0.728 0.000 1.136 91 T CB -0.206 67.774 68.868 -1.481 0.000 0.874 91 T HN 0.364 nan 8.240 nan 0.000 0.466 92 Q N 0.794 120.430 119.800 -0.273 0.000 2.297 92 Q HA 0.207 4.535 4.340 -0.021 0.000 0.204 92 Q C 2.133 178.106 176.000 -0.045 0.000 0.962 92 Q CA 0.981 56.725 55.803 -0.097 0.000 0.879 92 Q CB -0.296 28.405 28.738 -0.061 0.000 0.947 92 Q HN 0.859 nan 8.270 nan 0.000 0.462 93 I N -4.516 115.983 120.570 -0.119 0.000 3.928 93 I HA 0.406 4.563 4.170 -0.021 0.000 0.335 93 I C 0.730 176.812 176.117 -0.058 0.000 1.325 93 I CA 0.355 61.587 61.300 -0.114 0.000 1.107 93 I CB 0.028 37.825 38.000 -0.338 0.000 1.014 93 I HN 0.122 nan 8.210 nan 0.000 0.400 94 G N 1.939 110.719 108.800 -0.032 0.000 2.176 94 G HA2 -0.235 3.712 3.960 -0.021 0.000 0.252 94 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.252 94 G C 0.367 175.285 174.900 0.029 0.000 1.024 94 G CA 0.111 45.232 45.100 0.035 0.000 0.755 94 G HN 0.952 nan 8.290 nan 0.000 0.507 95 A N 0.096 122.887 122.820 -0.048 0.000 2.440 95 A HA 0.793 5.100 4.320 -0.021 0.000 0.251 95 A C 0.825 178.403 177.584 -0.010 0.000 1.089 95 A CA 1.100 53.135 52.037 -0.003 0.000 0.779 95 A CB 0.490 19.425 19.000 -0.108 0.000 1.022 95 A HN 1.886 nan 8.150 nan 0.000 0.492 96 T N -0.173 114.405 114.554 0.040 0.000 2.906 96 T HA 0.595 4.932 4.350 -0.021 0.000 0.295 96 T C -0.868 173.860 174.700 0.046 0.000 1.061 96 T CA -0.715 61.408 62.100 0.039 0.000 1.000 96 T CB 1.189 70.091 68.868 0.058 0.000 1.103 96 T HN 0.649 nan 8.240 nan 0.000 0.486 97 L N 2.613 123.867 121.223 0.051 0.000 2.296 97 L HA 0.575 4.902 4.340 -0.021 0.000 0.286 97 L C -0.849 176.087 176.870 0.109 0.000 1.023 97 L CA -0.526 54.357 54.840 0.071 0.000 0.812 97 L CB 0.948 43.044 42.059 0.062 0.000 1.223 97 L HN 0.732 nan 8.230 nan 0.000 0.421 98 N N 5.669 124.436 118.700 0.110 0.000 2.321 98 N HA 0.652 5.379 4.740 -0.021 0.000 0.299 98 N C -1.092 174.527 175.510 0.180 0.000 1.048 98 N CA -0.163 52.942 53.050 0.092 0.000 0.836 98 N CB 2.355 40.867 38.487 0.042 0.000 1.269 98 N HN 0.547 nan 8.380 nan 0.000 0.486 1002 Q N 1.075 120.812 119.800 -0.106 0.000 2.235 1002 Q HA 0.722 5.049 4.340 -0.021 0.000 0.256 1002 Q C -1.004 175.006 176.000 0.016 0.000 0.951 1002 Q CA -0.822 54.966 55.803 -0.026 0.000 0.890 1002 Q CB 1.780 30.517 28.738 -0.002 0.000 1.279 1002 Q HN 0.438 nan 8.270 nan 0.000 0.444 1003 V N 0.129 120.077 119.914 0.058 0.000 2.668 1003 V HA 0.588 4.695 4.120 -0.021 0.000 0.304 1003 V C -0.218 175.926 176.094 0.083 0.000 1.071 1003 V CA -0.392 61.956 62.300 0.081 0.000 0.894 1003 V CB 1.043 32.929 31.823 0.106 0.000 1.008 1003 V HN 0.938 nan 8.190 nan 0.000 0.425 1004 T N 2.220 116.844 114.554 0.117 0.000 2.770 1004 T HA 0.640 4.977 4.350 -0.021 0.000 0.281 1004 T C 0.436 175.178 174.700 0.069 0.000 0.981 1004 T CA -0.449 61.730 62.100 0.132 0.000 0.955 1004 T CB 1.277 70.343 68.868 0.330 0.000 1.060 1004 T HN 0.732 nan 8.240 nan 0.000 0.531 1005 L N -0.506 120.661 121.223 -0.094 0.000 3.168 1005 L HA 0.340 4.667 4.340 -0.021 0.000 0.277 1005 L C 0.804 177.555 176.870 -0.198 0.000 1.245 1005 L CA -0.542 54.210 54.840 -0.147 0.000 1.035 1005 L CB -0.082 41.854 42.059 -0.204 0.000 1.399 1005 L HN 0.746 nan 8.230 nan 0.000 0.580 1006 W N 0.138 121.439 121.300 0.002 0.000 2.465 1006 W HA -0.006 4.640 4.660 -0.022 0.000 0.268 1006 W C 1.113 177.633 176.519 0.001 0.000 1.242 1006 W CA 0.239 57.585 57.345 0.001 0.000 1.248 1006 W CB 0.155 29.617 29.460 0.004 0.000 1.118 1006 W HN 0.145 nan 8.180 nan 0.000 0.587 1007 Q N -0.335 119.571 119.800 0.176 0.000 2.451 1007 Q HA 0.336 4.664 4.340 -0.021 0.000 0.281 1007 Q C -0.249 175.782 176.000 0.052 0.000 1.099 1007 Q CA -1.185 54.680 55.803 0.103 0.000 0.806 1007 Q CB 1.394 30.194 28.738 0.103 0.000 1.419 1007 Q HN -0.008 nan 8.270 nan 0.000 0.427 1008 R N 2.122 122.641 120.500 0.032 0.000 2.538 1008 R HA 0.060 4.387 4.340 -0.021 0.000 0.282 1008 R C -1.897 174.414 176.300 0.019 0.000 1.009 1008 R CA -0.776 55.331 56.100 0.012 0.000 1.063 1008 R CB -0.099 30.204 30.300 0.005 0.000 0.945 1008 R HN 0.205 nan 8.270 nan 0.000 0.414 1009 P HA 0.084 nan 4.420 nan 0.000 0.256 1009 P C -0.659 176.647 177.300 0.011 0.000 1.689 1009 P CA 0.162 63.275 63.100 0.021 0.000 1.124 1009 P CB 0.241 31.947 31.700 0.011 0.000 1.766 1010 L N 3.662 124.898 121.223 0.022 0.000 2.357 1010 L HA 0.583 4.910 4.340 -0.021 0.000 0.273 1010 L C 0.889 177.775 176.870 0.027 0.000 1.080 1010 L CA -0.932 53.915 54.840 0.012 0.000 0.803 1010 L CB 1.563 43.631 42.059 0.014 0.000 1.174 1010 L HN 0.142 nan 8.230 nan 0.000 0.443 1011 V N -1.314 118.606 119.914 0.010 0.000 3.078 1011 V HA 0.611 4.719 4.120 -0.021 0.000 0.311 1011 V C -0.248 175.856 176.094 0.016 0.000 1.138 1011 V CA -0.619 61.698 62.300 0.029 0.000 1.007 1011 V CB 1.862 33.688 31.823 0.004 0.000 1.045 1011 V HN 0.677 nan 8.190 nan 0.000 0.432 1012 T N 4.403 118.977 114.554 0.034 0.000 2.799 1012 T HA 0.736 5.073 4.350 -0.021 0.000 0.286 1012 T C -0.067 174.644 174.700 0.017 0.000 0.973 1012 T CA -0.025 62.088 62.100 0.021 0.000 1.035 1012 T CB 0.716 69.600 68.868 0.028 0.000 0.932 1012 T HN 0.960 nan 8.240 nan 0.000 0.469 1013 I N -0.342 120.228 120.570 -0.000 0.000 2.740 1013 I HA 0.743 4.901 4.170 -0.021 0.000 0.303 1013 I C -0.685 175.428 176.117 -0.007 0.000 1.044 1013 I CA -1.242 60.055 61.300 -0.005 0.000 1.064 1013 I CB 2.245 40.230 38.000 -0.025 0.000 1.249 1013 I HN 0.355 nan 8.210 nan 0.000 0.433 1014 K N 5.646 126.042 120.400 -0.006 0.000 2.358 1014 K HA 0.691 4.998 4.320 -0.021 0.000 0.260 1014 K C -1.800 174.789 176.600 -0.020 0.000 0.956 1014 K CA -0.690 55.591 56.287 -0.011 0.000 0.834 1014 K CB 2.063 34.561 32.500 -0.003 0.000 1.102 1014 K HN 0.846 nan 8.250 nan 0.000 0.431 1015 I N 2.363 122.914 120.570 -0.031 0.000 2.692 1015 I HA 0.343 4.500 4.170 -0.021 0.000 0.293 1015 I C 0.243 176.327 176.117 -0.055 0.000 1.200 1015 I CA 0.001 61.275 61.300 -0.045 0.000 1.036 1015 I CB 1.852 39.816 38.000 -0.060 0.000 1.258 1015 I HN 0.875 nan 8.210 nan 0.000 0.421 1016 G N 4.695 113.461 108.800 -0.057 0.000 2.305 1016 G HA2 -0.146 3.802 3.960 -0.021 0.000 0.287 1016 G HA3 -0.146 3.802 3.960 -0.021 0.000 0.287 1016 G C 1.049 175.925 174.900 -0.040 0.000 1.036 1016 G CA 0.581 45.645 45.100 -0.060 0.000 0.887 1016 G HN 2.142 nan 8.290 nan 0.000 0.505 1017 G N -2.136 106.647 108.800 -0.028 0.000 2.175 1017 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.265 1017 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.265 1017 G C 0.262 175.150 174.900 -0.020 0.000 0.979 1017 G CA 1.423 46.511 45.100 -0.020 0.000 0.663 1017 G HN 1.204 nan 8.290 nan 0.000 0.533 1018 Q N -0.877 118.907 119.800 -0.027 0.000 2.301 1018 Q HA 0.764 5.091 4.340 -0.021 0.000 0.267 1018 Q C 0.042 176.028 176.000 -0.023 0.000 1.035 1018 Q CA -0.867 54.921 55.803 -0.025 0.000 0.856 1018 Q CB 1.846 30.564 28.738 -0.033 0.000 1.337 1018 Q HN 0.320 nan 8.270 nan 0.000 0.450 1019 L N 1.488 122.700 121.223 -0.017 0.000 2.295 1019 L HA 0.599 4.926 4.340 -0.021 0.000 0.285 1019 L C -0.357 176.504 176.870 -0.016 0.000 1.035 1019 L CA -0.517 54.315 54.840 -0.013 0.000 0.806 1019 L CB 0.975 43.030 42.059 -0.007 0.000 1.214 1019 L HN 0.447 nan 8.230 nan 0.000 0.426 1020 K N 1.569 121.959 120.400 -0.017 0.000 2.495 1020 K HA 0.521 4.828 4.320 -0.021 0.000 0.268 1020 K C -1.331 175.260 176.600 -0.015 0.000 1.008 1020 K CA -0.905 55.371 56.287 -0.019 0.000 0.882 1020 K CB 2.717 35.200 32.500 -0.029 0.000 1.443 1020 K HN 0.449 nan 8.250 nan 0.000 0.447 1021 E N 0.290 120.481 120.200 -0.015 0.000 2.195 1021 E HA 0.688 5.026 4.350 -0.021 0.000 0.271 1021 E C -1.690 174.897 176.600 -0.022 0.000 0.923 1021 E CA -0.752 55.641 56.400 -0.012 0.000 0.790 1021 E CB 1.731 31.427 29.700 -0.006 0.000 1.155 1021 E HN 0.605 nan 8.360 nan 0.000 0.402 1022 A N 3.107 125.912 122.820 -0.026 0.000 2.587 1022 A HA 0.542 4.849 4.320 -0.021 0.000 0.293 1022 A C -1.901 175.657 177.584 -0.043 0.000 1.087 1022 A CA -0.739 51.275 52.037 -0.039 0.000 0.692 1022 A CB 1.298 20.267 19.000 -0.052 0.000 1.291 1022 A HN 0.514 nan 8.150 nan 0.000 0.407 1023 L N 1.535 122.729 121.223 -0.048 0.000 2.275 1023 L HA 0.525 4.852 4.340 -0.021 0.000 0.288 1023 L C -0.603 176.224 176.870 -0.072 0.000 1.046 1023 L CA -0.300 54.511 54.840 -0.048 0.000 0.805 1023 L CB 0.672 42.706 42.059 -0.041 0.000 1.193 1023 L HN 0.592 nan 8.230 nan 0.000 0.426 1024 L N 5.096 126.269 121.223 -0.083 0.000 2.530 1024 L HA 0.192 4.519 4.340 -0.021 0.000 0.273 1024 L C -0.307 176.507 176.870 -0.093 0.000 1.141 1024 L CA 0.162 54.932 54.840 -0.116 0.000 0.905 1024 L CB 0.056 42.035 42.059 -0.134 0.000 1.202 1024 L HN 0.606 nan 8.230 nan 0.000 0.473 1025 D N 2.179 122.520 120.400 -0.098 0.000 2.446 1025 D HA 0.091 4.718 4.640 -0.021 0.000 0.251 1025 D C 1.222 177.470 176.300 -0.087 0.000 1.137 1025 D CA -0.406 53.544 54.000 -0.083 0.000 0.890 1025 D CB 1.347 42.102 40.800 -0.075 0.000 1.071 1025 D HN 0.578 nan 8.370 nan 0.000 0.528 1026 T N -0.257 114.248 114.554 -0.082 0.000 2.977 1026 T HA -0.021 4.316 4.350 -0.021 0.000 0.271 1026 T C 1.675 176.333 174.700 -0.070 0.000 1.105 1026 T CA 0.811 62.864 62.100 -0.078 0.000 1.116 1026 T CB 0.008 68.837 68.868 -0.066 0.000 0.878 1026 T HN 0.300 nan 8.240 nan 0.000 0.509 1027 G N 0.504 109.263 108.800 -0.069 0.000 2.985 1027 G HA2 0.516 4.464 3.960 -0.021 0.000 0.209 1027 G HA3 0.516 4.464 3.960 -0.021 0.000 0.209 1027 G C 0.371 175.232 174.900 -0.064 0.000 1.165 1027 G CA 0.018 45.080 45.100 -0.064 0.000 0.776 1027 G HN 0.828 nan 8.290 nan 0.000 0.541 1028 A N 0.234 123.013 122.820 -0.068 0.000 2.303 1028 A HA 0.563 4.870 4.320 -0.021 0.000 0.320 1028 A C 0.566 178.112 177.584 -0.063 0.000 1.192 1028 A CA -0.493 51.504 52.037 -0.066 0.000 0.821 1028 A CB 1.088 20.047 19.000 -0.068 0.000 1.188 1028 A HN 0.014 nan 8.150 nan 0.000 0.492 1029 D N 0.779 121.148 120.400 -0.051 0.000 2.097 1029 D HA -0.034 4.594 4.640 -0.021 0.000 0.197 1029 D C 0.036 176.309 176.300 -0.045 0.000 0.984 1029 D CA 1.646 55.621 54.000 -0.041 0.000 0.826 1029 D CB 0.268 41.053 40.800 -0.024 0.000 0.973 1029 D HN 0.612 nan 8.370 nan 0.000 0.460 1030 D N -0.956 119.420 120.400 -0.040 0.000 2.450 1030 D HA 0.257 4.884 4.640 -0.021 0.000 0.238 1030 D C -0.466 175.809 176.300 -0.042 0.000 1.020 1030 D CA -0.345 53.635 54.000 -0.034 0.000 1.010 1030 D CB 1.759 42.551 40.800 -0.012 0.000 1.342 1030 D HN -0.239 nan 8.370 nan 0.000 0.530 1031 T N 0.512 115.044 114.554 -0.037 0.000 2.832 1031 T HA 0.419 4.756 4.350 -0.021 0.000 0.296 1031 T C -0.113 174.570 174.700 -0.027 0.000 0.968 1031 T CA -0.338 61.737 62.100 -0.042 0.000 1.107 1031 T CB 0.719 69.559 68.868 -0.045 0.000 0.916 1031 T HN 0.019 nan 8.240 nan 0.000 0.517 1032 V N 5.400 125.293 119.914 -0.035 0.000 2.525 1032 V HA 0.475 4.582 4.120 -0.021 0.000 0.299 1032 V C -0.384 175.688 176.094 -0.036 0.000 1.034 1032 V CA -0.840 61.443 62.300 -0.029 0.000 0.863 1032 V CB 1.438 33.242 31.823 -0.032 0.000 0.999 1032 V HN 0.717 nan 8.190 nan 0.000 0.423 1033 L N 3.108 124.310 121.223 -0.036 0.000 2.334 1033 L HA 0.610 4.937 4.340 -0.021 0.000 0.273 1033 L C 0.477 177.321 176.870 -0.043 0.000 1.013 1033 L CA -0.792 54.022 54.840 -0.044 0.000 0.816 1033 L CB 2.110 44.135 42.059 -0.056 0.000 1.278 1033 L HN 0.606 nan 8.230 nan 0.000 0.431 1034 E N 0.657 120.832 120.200 -0.041 0.000 2.425 1034 E HA -0.023 4.314 4.350 -0.021 0.000 0.258 1034 E C -0.420 176.152 176.600 -0.047 0.000 1.151 1034 E CA -0.379 55.998 56.400 -0.038 0.000 0.958 1034 E CB 0.462 30.143 29.700 -0.031 0.000 0.968 1034 E HN 0.347 nan 8.360 nan 0.000 0.451 1035 E N 1.646 121.819 120.200 -0.046 0.000 2.765 1035 E HA -0.074 4.264 4.350 -0.021 0.000 0.256 1035 E C -0.652 175.915 176.600 -0.056 0.000 0.935 1035 E CA 0.950 57.318 56.400 -0.054 0.000 0.954 1035 E CB 0.018 29.692 29.700 -0.044 0.000 0.908 1035 E HN 0.430 nan 8.360 nan 0.000 0.500 1036 M N 1.242 120.799 119.600 -0.072 0.000 2.682 1036 M HA 0.376 4.844 4.480 -0.021 0.000 0.272 1036 M C -0.849 175.398 176.300 -0.089 0.000 1.232 1036 M CA -0.920 54.335 55.300 -0.075 0.000 0.849 1036 M CB 1.759 34.306 32.600 -0.087 0.000 1.695 1036 M HN 0.178 nan 8.290 nan 0.000 0.481 1037 S N 1.532 117.188 115.700 -0.074 0.000 2.448 1037 S HA 0.633 5.090 4.470 -0.021 0.000 0.279 1037 S C -1.115 173.417 174.600 -0.113 0.000 1.195 1037 S CA -0.453 57.709 58.200 -0.064 0.000 1.051 1037 S CB 0.071 63.252 63.200 -0.032 0.000 0.948 1037 S HN 0.544 nan 8.310 nan 0.000 0.493 1038 L N 6.988 128.113 121.223 -0.162 0.000 2.381 1038 L HA 0.692 5.020 4.340 -0.021 0.000 0.268 1038 L C -2.122 174.696 176.870 -0.088 0.000 0.997 1038 L CA -1.774 52.904 54.840 -0.270 0.000 0.818 1038 L CB 1.959 43.547 42.059 -0.786 0.000 1.310 1038 L HN 0.534 nan 8.230 nan 0.000 0.416 1039 P HA 0.538 nan 4.420 nan 0.000 0.280 1039 P C -0.086 177.324 177.300 0.182 0.000 1.244 1039 P CA 0.124 63.266 63.100 0.069 0.000 0.784 1039 P CB 1.192 32.914 31.700 0.037 0.000 0.913 1040 G N 2.575 111.511 108.800 0.226 0.000 2.500 1040 G HA2 -0.118 3.830 3.960 -0.021 0.000 0.209 1040 G HA3 -0.118 3.830 3.960 -0.021 0.000 0.209 1040 G C -0.863 174.220 174.900 0.305 0.000 1.283 1040 G CA -0.918 44.321 45.100 0.233 0.000 0.960 1040 G HN 0.696 nan 8.290 nan 0.000 0.528 1041 R N -0.087 120.517 120.500 0.173 0.000 2.528 1041 R HA 0.704 5.031 4.340 -0.021 0.000 0.271 1041 R C 0.227 176.521 176.300 -0.010 0.000 1.056 1041 R CA 0.118 56.221 56.100 0.005 0.000 1.117 1041 R CB 1.035 31.291 30.300 -0.075 0.000 1.085 1041 R HN 0.858 nan 8.270 nan 0.000 0.530 1042 W N -0.383 120.750 121.300 -0.277 0.000 3.025 1042 W HA 0.480 5.127 4.660 -0.021 0.000 0.343 1042 W C -1.650 174.711 176.519 -0.263 0.000 1.246 1042 W CA -0.985 56.076 57.345 -0.473 0.000 1.178 1042 W CB 0.835 29.640 29.460 -1.092 0.000 1.463 1042 W HN 0.302 nan 8.180 nan 0.000 0.578 1043 K N 1.384 121.868 120.400 0.139 0.000 2.324 1043 K HA 0.449 4.756 4.320 -0.021 0.000 0.253 1043 K C -2.615 174.205 176.600 0.366 0.000 0.932 1043 K CA -1.771 54.567 56.287 0.084 0.000 0.799 1043 K CB 2.481 34.989 32.500 0.013 0.000 1.154 1043 K HN -0.117 nan 8.250 nan 0.000 0.425 1044 P HA 0.013 nan 4.420 nan 0.000 0.267 1044 P C -1.007 176.388 177.300 0.157 0.000 1.200 1044 P CA 0.142 63.436 63.100 0.324 0.000 0.772 1044 P CB 0.499 32.328 31.700 0.215 0.000 0.855 1045 K N 2.207 122.679 120.400 0.119 0.000 2.589 1045 K HA 0.379 4.686 4.320 -0.021 0.000 0.265 1045 K C -1.467 175.183 176.600 0.083 0.000 0.935 1045 K CA -0.551 55.787 56.287 0.085 0.000 0.850 1045 K CB 1.192 33.740 32.500 0.080 0.000 1.372 1045 K HN 0.343 nan 8.250 nan 0.000 0.420 1046 M N 5.877 125.534 119.600 0.095 0.000 2.268 1046 M HA 0.455 4.922 4.480 -0.021 0.000 0.344 1046 M C -0.034 176.405 176.300 0.232 0.000 1.106 1046 M CA -0.967 54.426 55.300 0.155 0.000 1.010 1046 M CB 0.913 33.582 32.600 0.115 0.000 1.649 1046 M HN 0.536 nan 8.290 nan 0.000 0.443 1047 I N -0.719 119.986 120.570 0.225 0.000 2.740 1047 I HA 0.980 5.137 4.170 -0.021 0.000 0.303 1047 I C -0.139 175.912 176.117 -0.110 0.000 1.044 1047 I CA -0.846 60.525 61.300 0.117 0.000 1.064 1047 I CB 2.161 40.170 38.000 0.015 0.000 1.249 1047 I HN 0.665 nan 8.210 nan 0.000 0.433 1048 G N 1.869 110.370 108.800 -0.498 0.000 2.417 1048 G HA2 0.777 4.724 3.960 -0.021 0.000 0.334 1048 G HA3 0.777 4.724 3.960 -0.021 0.000 0.334 1048 G C -0.599 173.965 174.900 -0.561 0.000 1.150 1048 G CA -0.571 43.800 45.100 -1.215 0.000 0.923 1048 G HN 1.132 nan 8.290 nan 0.000 0.485 1049 G N -0.668 107.838 108.800 -0.490 0.000 2.682 1049 G HA2 0.392 4.339 3.960 -0.021 0.000 0.303 1049 G HA3 0.392 4.339 3.960 -0.021 0.000 0.303 1049 G C 0.696 175.472 174.900 -0.207 0.000 1.341 1049 G CA -0.565 44.378 45.100 -0.262 0.000 0.784 1049 G HN 0.602 nan 8.290 nan 0.000 0.497 1050 I N 0.128 120.618 120.570 -0.133 0.000 2.335 1050 I HA -0.055 4.102 4.170 -0.021 0.000 0.251 1050 I C 2.136 178.196 176.117 -0.095 0.000 1.129 1050 I CA 1.870 63.111 61.300 -0.098 0.000 1.402 1050 I CB 0.156 38.118 38.000 -0.063 0.000 1.069 1050 I HN 0.524 nan 8.210 nan 0.000 0.424 1051 G N -0.435 108.304 108.800 -0.102 0.000 3.277 1051 G HA2 0.493 4.440 3.960 -0.021 0.000 0.243 1051 G HA3 0.493 4.440 3.960 -0.021 0.000 0.243 1051 G C 0.429 175.255 174.900 -0.122 0.000 1.107 1051 G CA 0.449 45.478 45.100 -0.118 0.000 0.771 1051 G HN 0.631 nan 8.290 nan 0.000 0.544 1052 G N -0.589 108.139 108.800 -0.120 0.000 2.250 1052 G HA2 0.158 4.105 3.960 -0.021 0.000 0.252 1052 G HA3 0.158 4.105 3.960 -0.021 0.000 0.252 1052 G C -1.279 173.547 174.900 -0.123 0.000 1.325 1052 G CA -1.032 44.043 45.100 -0.041 0.000 1.091 1052 G HN 0.168 nan 8.290 nan 0.000 0.476 1053 F N 0.780 120.705 119.950 -0.042 0.000 2.538 1053 F HA 0.836 5.350 4.527 -0.022 0.000 0.325 1053 F C 0.847 176.631 175.800 -0.026 0.000 1.066 1053 F CA -0.457 57.526 58.000 -0.029 0.000 0.946 1053 F CB 1.979 40.965 39.000 -0.024 0.000 1.199 1053 F HN 0.637 nan 8.300 nan 0.000 0.473 1054 I N -1.054 119.608 120.570 0.153 0.000 2.828 1054 I HA 0.594 4.751 4.170 -0.021 0.000 0.302 1054 I C -1.448 174.727 176.117 0.096 0.000 1.101 1054 I CA -1.188 60.166 61.300 0.089 0.000 1.031 1054 I CB 2.306 40.322 38.000 0.028 0.000 1.231 1054 I HN 0.400 nan 8.210 nan 0.000 0.427 1055 K N 4.018 124.454 120.400 0.060 0.000 2.258 1055 K HA 0.592 4.899 4.320 -0.021 0.000 0.284 1055 K C -0.455 176.151 176.600 0.010 0.000 1.051 1055 K CA -0.626 55.688 56.287 0.046 0.000 0.923 1055 K CB 1.774 34.295 32.500 0.037 0.000 1.046 1055 K HN 0.581 nan 8.250 nan 0.000 0.474 1056 V N -0.197 119.722 119.914 0.008 0.000 3.126 1056 V HA 0.568 4.675 4.120 -0.021 0.000 0.314 1056 V C -0.683 175.364 176.094 -0.078 0.000 1.138 1056 V CA -1.362 60.916 62.300 -0.037 0.000 1.034 1056 V CB 1.856 33.674 31.823 -0.008 0.000 1.075 1056 V HN 0.666 nan 8.190 nan 0.000 0.442 1057 R N 1.587 121.969 120.500 -0.196 0.000 2.294 1057 R HA 0.461 4.788 4.340 -0.021 0.000 0.319 1057 R C -0.636 175.613 176.300 -0.085 0.000 0.984 1057 R CA -0.422 55.481 56.100 -0.328 0.000 0.861 1057 R CB 1.673 31.343 30.300 -1.049 0.000 1.104 1057 R HN 0.891 nan 8.270 nan 0.000 0.451 1058 Q N 3.501 123.322 119.800 0.035 0.000 2.360 1058 Q HA 0.179 4.506 4.340 -0.021 0.000 0.254 1058 Q C -1.422 174.591 176.000 0.023 0.000 0.975 1058 Q CA -0.386 55.457 55.803 0.067 0.000 0.912 1058 Q CB 0.621 29.407 28.738 0.082 0.000 1.212 1058 Q HN 0.505 nan 8.270 nan 0.000 0.452 1059 Y N 2.587 122.954 120.300 0.112 0.000 2.331 1059 Y HA 0.318 4.855 4.550 -0.022 0.000 0.338 1059 Y C -0.018 175.926 175.900 0.073 0.000 0.992 1059 Y CA -0.649 57.521 58.100 0.117 0.000 1.121 1059 Y CB 1.396 39.905 38.460 0.082 0.000 1.184 1059 Y HN 0.578 nan 8.280 nan 0.000 0.469 1060 D N 2.215 122.736 120.400 0.202 0.000 2.326 1060 D HA 0.173 4.801 4.640 -0.021 0.000 0.251 1060 D C -0.389 175.980 176.300 0.115 0.000 1.023 1060 D CA -0.422 53.655 54.000 0.127 0.000 0.966 1060 D CB 1.323 42.175 40.800 0.086 0.000 1.156 1060 D HN 0.598 nan 8.370 nan 0.000 0.494 1061 Q N -0.148 119.700 119.800 0.081 0.000 2.453 1061 Q HA -0.176 4.151 4.340 -0.021 0.000 0.294 1061 Q C -0.358 175.680 176.000 0.063 0.000 1.295 1061 Q CA 0.454 56.295 55.803 0.064 0.000 0.853 1061 Q CB -1.130 27.643 28.738 0.059 0.000 1.193 1061 Q HN 0.377 nan 8.270 nan 0.000 0.461 1062 I N 1.351 121.958 120.570 0.061 0.000 2.365 1062 I HA 0.214 4.371 4.170 -0.021 0.000 0.291 1062 I C 0.409 176.536 176.117 0.016 0.000 1.004 1062 I CA -0.884 60.438 61.300 0.036 0.000 1.311 1062 I CB 1.071 39.085 38.000 0.024 0.000 1.401 1062 I HN 0.216 nan 8.210 nan 0.000 0.491 1063 L N 8.664 129.892 121.223 0.008 0.000 2.319 1063 L HA 0.442 4.769 4.340 -0.021 0.000 0.280 1063 L C -0.460 176.406 176.870 -0.007 0.000 1.099 1063 L CA 0.528 55.371 54.840 0.006 0.000 0.828 1063 L CB 0.199 42.263 42.059 0.008 0.000 1.150 1063 L HN 0.345 nan 8.230 nan 0.000 0.442 1064 I N 4.363 124.930 120.570 -0.005 0.000 2.608 1064 I HA 0.365 4.522 4.170 -0.021 0.000 0.295 1064 I C -0.566 175.554 176.117 0.004 0.000 1.049 1064 I CA -0.697 60.597 61.300 -0.011 0.000 1.063 1064 I CB 2.141 40.126 38.000 -0.025 0.000 1.248 1064 I HN 0.601 nan 8.210 nan 0.000 0.424 1065 E N 6.407 126.612 120.200 0.008 0.000 2.102 1065 E HA 0.473 4.810 4.350 -0.021 0.000 0.263 1065 E C -1.163 175.458 176.600 0.035 0.000 0.894 1065 E CA -0.447 55.972 56.400 0.030 0.000 0.746 1065 E CB 1.082 30.796 29.700 0.024 0.000 1.129 1065 E HN 0.432 nan 8.360 nan 0.000 0.416 1066 I N 4.595 125.199 120.570 0.056 0.000 2.330 1066 I HA 0.131 4.288 4.170 -0.021 0.000 0.286 1066 I C 0.197 176.396 176.117 0.136 0.000 1.025 1066 I CA -0.701 60.616 61.300 0.028 0.000 1.197 1066 I CB 1.249 39.204 38.000 -0.075 0.000 1.358 1066 I HN 0.774 nan 8.210 nan 0.000 0.467 1067 C N 5.553 124.940 119.300 0.144 0.000 4.356 1067 C HA -0.201 4.247 4.460 -0.021 0.000 0.296 1067 C C 1.554 176.709 174.990 0.275 0.000 1.424 1067 C CA 0.649 59.818 59.018 0.251 0.000 2.000 1067 C CB -2.243 25.771 27.740 0.457 0.000 1.262 1067 C HN 1.302 nan 8.230 nan 0.000 0.789 1068 G N -0.577 108.315 108.800 0.152 0.000 2.159 1068 G HA2 -0.225 3.723 3.960 -0.021 0.000 0.256 1068 G HA3 -0.225 3.723 3.960 -0.021 0.000 0.256 1068 G C -0.088 174.803 174.900 -0.014 0.000 0.977 1068 G CA 0.631 45.762 45.100 0.053 0.000 0.652 1068 G HN 1.003 nan 8.290 nan 0.000 0.531 1069 H N 0.674 119.791 119.070 0.078 0.000 2.473 1069 H HA 0.401 4.944 4.556 -0.021 0.000 0.327 1069 H C 0.237 175.586 175.328 0.035 0.000 1.105 1069 H CA -0.245 55.845 56.048 0.070 0.000 1.280 1069 H CB 1.139 30.966 29.762 0.108 0.000 1.450 1069 H HN 0.223 nan 8.280 nan 0.000 0.492 1070 K N 1.461 121.933 120.400 0.120 0.000 2.143 1070 K HA 0.653 4.960 4.320 -0.021 0.000 0.272 1070 K C -0.637 176.004 176.600 0.069 0.000 1.001 1070 K CA -0.599 55.732 56.287 0.072 0.000 0.915 1070 K CB 1.620 34.146 32.500 0.044 0.000 1.047 1070 K HN 0.637 nan 8.250 nan 0.000 0.458 1071 A N 2.776 125.621 122.820 0.040 0.000 2.594 1071 A HA 0.629 4.936 4.320 -0.021 0.000 0.295 1071 A C -1.352 176.243 177.584 0.018 0.000 1.071 1071 A CA -0.762 51.291 52.037 0.027 0.000 0.685 1071 A CB 1.036 20.038 19.000 0.003 0.000 1.285 1071 A HN 0.650 nan 8.150 nan 0.000 0.405 1072 I N 1.253 121.836 120.570 0.022 0.000 2.436 1072 I HA 0.692 4.849 4.170 -0.021 0.000 0.289 1072 I C 0.594 176.725 176.117 0.025 0.000 1.010 1072 I CA -0.172 61.143 61.300 0.024 0.000 1.098 1072 I CB 2.175 40.194 38.000 0.032 0.000 1.266 1072 I HN 0.996 nan 8.210 nan 0.000 0.434 1073 G N 3.390 112.204 108.800 0.024 0.000 2.570 1073 G HA2 0.345 4.292 3.960 -0.021 0.000 0.310 1073 G HA3 0.345 4.292 3.960 -0.021 0.000 0.310 1073 G C -1.283 173.641 174.900 0.041 0.000 1.266 1073 G CA -0.402 44.715 45.100 0.027 0.000 0.825 1073 G HN 0.334 nan 8.290 nan 0.000 0.483 1074 T N 0.328 114.906 114.554 0.040 0.000 2.869 1074 T HA 0.531 4.869 4.350 -0.021 0.000 0.295 1074 T C -0.350 174.381 174.700 0.052 0.000 0.987 1074 T CA -0.028 62.109 62.100 0.061 0.000 1.109 1074 T CB 1.433 70.334 68.868 0.054 0.000 0.932 1074 T HN 0.518 nan 8.240 nan 0.000 0.518 1075 V N 4.862 124.829 119.914 0.088 0.000 2.483 1075 V HA 0.400 4.507 4.120 -0.021 0.000 0.297 1075 V C -0.233 175.934 176.094 0.122 0.000 1.027 1075 V CA -0.898 61.442 62.300 0.067 0.000 0.855 1075 V CB 1.534 33.372 31.823 0.025 0.000 0.995 1075 V HN 0.721 nan 8.190 nan 0.000 0.424 1076 L N 5.098 126.362 121.223 0.069 0.000 2.312 1076 L HA 0.699 5.026 4.340 -0.021 0.000 0.281 1076 L C -0.552 176.343 176.870 0.041 0.000 1.070 1076 L CA -0.728 54.153 54.840 0.069 0.000 0.805 1076 L CB 1.622 43.700 42.059 0.031 0.000 1.174 1076 L HN 0.328 nan 8.230 nan 0.000 0.434 1077 V N 1.790 121.730 119.914 0.042 0.000 2.540 1077 V HA 0.948 5.055 4.120 -0.021 0.000 0.302 1077 V C 0.332 176.391 176.094 -0.058 0.000 1.035 1077 V CA -0.231 62.062 62.300 -0.011 0.000 0.873 1077 V CB 1.374 33.199 31.823 0.004 0.000 0.992 1077 V HN 1.032 nan 8.190 nan 0.000 0.428 1078 G N 4.836 113.604 108.800 -0.053 0.000 2.325 1078 G HA2 0.390 4.338 3.960 -0.021 0.000 0.295 1078 G HA3 0.390 4.338 3.960 -0.021 0.000 0.295 1078 G C -3.076 171.802 174.900 -0.037 0.000 1.274 1078 G CA -0.444 44.623 45.100 -0.054 0.000 0.857 1078 G HN 0.391 nan 8.290 nan 0.000 0.499 1079 P HA 0.161 nan 4.420 nan 0.000 0.249 1079 P C 0.388 177.680 177.300 -0.014 0.000 1.686 1079 P CA 0.374 63.465 63.100 -0.016 0.000 0.873 1079 P CB -0.336 31.360 31.700 -0.007 0.000 1.828 1080 T N 1.883 116.425 114.554 -0.021 0.000 2.907 1080 T HA 0.199 4.536 4.350 -0.021 0.000 0.298 1080 T C -1.091 173.599 174.700 -0.017 0.000 1.017 1080 T CA -1.801 60.286 62.100 -0.022 0.000 1.118 1080 T CB 0.627 69.478 68.868 -0.029 0.000 0.948 1080 T HN 0.056 nan 8.240 nan 0.000 0.531 1081 P HA 0.094 nan 4.420 nan 0.000 0.223 1081 P C -0.036 177.256 177.300 -0.013 0.000 1.151 1081 P CA 0.410 63.506 63.100 -0.007 0.000 0.787 1081 P CB 0.289 31.989 31.700 -0.000 0.000 0.788 1082 V N 0.482 120.384 119.914 -0.019 0.000 2.888 1082 V HA 0.226 4.333 4.120 -0.021 0.000 0.309 1082 V C -0.392 175.685 176.094 -0.029 0.000 1.114 1082 V CA -0.980 61.306 62.300 -0.022 0.000 0.940 1082 V CB 2.198 34.008 31.823 -0.022 0.000 1.021 1082 V HN -0.111 nan 8.190 nan 0.000 0.426 1083 N N 4.784 123.466 118.700 -0.031 0.000 2.468 1083 N HA 0.381 5.109 4.740 -0.021 0.000 0.265 1083 N C -0.459 175.025 175.510 -0.043 0.000 1.199 1083 N CA 0.163 53.190 53.050 -0.037 0.000 0.928 1083 N CB 0.822 39.286 38.487 -0.037 0.000 1.059 1083 N HN 0.735 nan 8.380 nan 0.000 0.467 1084 I N -0.979 119.562 120.570 -0.049 0.000 2.608 1084 I HA 0.504 4.661 4.170 -0.021 0.000 0.295 1084 I C -0.756 175.320 176.117 -0.068 0.000 1.049 1084 I CA -0.994 60.271 61.300 -0.058 0.000 1.063 1084 I CB 1.876 39.841 38.000 -0.057 0.000 1.248 1084 I HN 0.044 nan 8.210 nan 0.000 0.424 1085 I N 4.902 125.421 120.570 -0.085 0.000 2.312 1085 I HA 0.450 4.607 4.170 -0.021 0.000 0.290 1085 I C 0.924 176.975 176.117 -0.110 0.000 1.008 1085 I CA 0.094 61.332 61.300 -0.104 0.000 1.226 1085 I CB 0.636 38.553 38.000 -0.139 0.000 1.371 1085 I HN 0.887 nan 8.210 nan 0.000 0.468 1086 G N 5.843 114.584 108.800 -0.099 0.000 2.537 1086 G HA2 0.372 4.319 3.960 -0.021 0.000 0.297 1086 G HA3 0.372 4.319 3.960 -0.021 0.000 0.297 1086 G C 0.907 175.733 174.900 -0.124 0.000 1.310 1086 G CA -0.523 44.517 45.100 -0.099 0.000 1.027 1086 G HN 0.581 nan 8.290 nan 0.000 0.505 1087 R N -0.450 119.978 120.500 -0.121 0.000 2.120 1087 R HA -0.124 4.203 4.340 -0.021 0.000 0.234 1087 R C 2.849 179.030 176.300 -0.198 0.000 1.123 1087 R CA 1.673 57.675 56.100 -0.163 0.000 0.975 1087 R CB -0.357 29.862 30.300 -0.135 0.000 0.866 1087 R HN 0.557 nan 8.270 nan 0.000 0.446 1088 S N 0.604 116.222 115.700 -0.135 0.000 2.442 1088 S HA -0.058 4.399 4.470 -0.021 0.000 0.236 1088 S C 1.866 176.381 174.600 -0.141 0.000 1.007 1088 S CA 0.864 58.991 58.200 -0.122 0.000 0.965 1088 S CB -0.139 63.030 63.200 -0.052 0.000 0.773 1088 S HN 0.261 nan 8.310 nan 0.000 0.504 1089 L N -0.205 120.930 121.223 -0.147 0.000 2.470 1089 L HA 0.327 4.654 4.340 -0.021 0.000 0.219 1089 L C 2.220 178.966 176.870 -0.206 0.000 1.071 1089 L CA 0.145 54.897 54.840 -0.146 0.000 0.850 1089 L CB -0.272 41.720 42.059 -0.112 0.000 1.040 1089 L HN 0.251 nan 8.230 nan 0.000 0.475 1090 L N 0.170 121.249 121.223 -0.241 0.000 2.083 1090 L HA -0.193 4.134 4.340 -0.021 0.000 0.209 1090 L C 2.804 179.476 176.870 -0.329 0.000 1.083 1090 L CA 1.990 56.661 54.840 -0.281 0.000 0.752 1090 L CB -0.945 40.962 42.059 -0.253 0.000 0.899 1090 L HN 0.444 nan 8.230 nan 0.000 0.433 1091 T N -3.299 110.976 114.554 -0.465 0.000 2.833 1091 T HA -0.238 4.099 4.350 -0.021 0.000 0.269 1091 T C 1.708 176.155 174.700 -0.421 0.000 1.054 1091 T CA 1.064 62.715 62.100 -0.748 0.000 1.135 1091 T CB -0.315 67.606 68.868 -1.579 0.000 0.869 1091 T HN 0.408 nan 8.240 nan 0.000 0.466 1092 Q N 0.947 120.590 119.800 -0.262 0.000 2.369 1092 Q HA 0.177 4.504 4.340 -0.021 0.000 0.206 1092 Q C 2.114 178.090 176.000 -0.039 0.000 0.963 1092 Q CA 0.967 56.718 55.803 -0.086 0.000 0.894 1092 Q CB -0.364 28.344 28.738 -0.051 0.000 0.965 1092 Q HN 0.848 nan 8.270 nan 0.000 0.475 1093 I N -4.325 116.182 120.570 -0.104 0.000 3.914 1093 I HA 0.430 4.588 4.170 -0.021 0.000 0.333 1093 I C 0.620 176.706 176.117 -0.052 0.000 1.449 1093 I CA 0.141 61.380 61.300 -0.102 0.000 1.135 1093 I CB 0.034 37.881 38.000 -0.256 0.000 1.073 1093 I HN 0.099 nan 8.210 nan 0.000 0.401 1094 G N 2.071 110.856 108.800 -0.026 0.000 2.249 1094 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.273 1094 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.273 1094 G C 0.388 175.306 174.900 0.031 0.000 1.036 1094 G CA 0.184 45.302 45.100 0.030 0.000 0.824 1094 G HN 0.972 nan 8.290 nan 0.000 0.504 1095 A N 0.046 122.842 122.820 -0.040 0.000 2.440 1095 A HA 0.792 5.099 4.320 -0.021 0.000 0.251 1095 A C 0.833 178.411 177.584 -0.010 0.000 1.089 1095 A CA 1.091 53.127 52.037 -0.003 0.000 0.779 1095 A CB 0.511 19.439 19.000 -0.119 0.000 1.022 1095 A HN 1.941 nan 8.150 nan 0.000 0.492 1096 T N 0.240 114.817 114.554 0.038 0.000 2.903 1096 T HA 0.635 4.972 4.350 -0.021 0.000 0.299 1096 T C -0.622 174.104 174.700 0.043 0.000 1.093 1096 T CA -0.702 61.419 62.100 0.034 0.000 1.002 1096 T CB 0.922 69.820 68.868 0.050 0.000 1.127 1096 T HN 0.463 nan 8.240 nan 0.000 0.488 1097 L N 2.232 123.483 121.223 0.047 0.000 2.289 1097 L HA 0.554 4.881 4.340 -0.021 0.000 0.285 1097 L C -0.555 176.373 176.870 0.098 0.000 1.049 1097 L CA -0.806 54.077 54.840 0.072 0.000 0.804 1097 L CB 1.216 43.323 42.059 0.080 0.000 1.195 1097 L HN 0.743 nan 8.230 nan 0.000 0.428 1098 N N 3.636 122.400 118.700 0.106 0.000 2.346 1098 N HA 0.678 5.406 4.740 -0.021 0.000 0.289 1098 N C -1.104 174.503 175.510 0.161 0.000 1.027 1098 N CA -0.358 52.737 53.050 0.076 0.000 0.864 1098 N CB 1.817 40.327 38.487 0.039 0.000 1.370 1098 N HN 0.382 nan 8.380 nan 0.000 0.481 1099 F N 0.000 119.923 119.950 -0.045 0.000 2.286 1099 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 1099 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 1099 F CB 0.000 38.883 39.000 -0.195 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574