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 2j9l_1_C DATA FIRST_RESID 578 DATA SEQUENCE HKTLAMDVMK PRRNDPLLTV LTQDSMTVED VETIISETTY SGFPVVVSRE DATA SEQUENCE SQRLVGFVLR RDLIISIENA RKKQDGVVST SIIYFTEHSP PLPPYTPPTL DATA SEQUENCE KLRNILDLSP FTVTDLTPME IVVDIFRKLG LRQCLVTHNG RLLGIITKKD DATA SEQUENCE VLKHIAQMAN QXXXXXLFNE FLEVLFQ 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 578 H HA 0.000 nan 4.556 nan 0.000 0.296 578 H C 0.000 175.345 175.328 0.028 0.000 0.993 578 H CA 0.000 56.060 56.048 0.020 0.000 1.023 578 H CB 0.000 29.773 29.762 0.018 0.000 1.292 579 K N 2.049 122.465 120.400 0.028 0.000 2.154 579 K HA 0.463 4.783 4.320 -0.000 0.000 0.264 579 K C 0.217 176.838 176.600 0.035 0.000 1.008 579 K CA 0.334 56.643 56.287 0.037 0.000 0.937 579 K CB 1.593 34.113 32.500 0.033 0.000 1.002 579 K HN 0.513 nan 8.250 nan 0.000 0.469 580 T N 2.915 117.501 114.554 0.053 0.000 2.901 580 T HA 0.221 4.571 4.350 -0.000 0.000 0.301 580 T C -0.043 174.653 174.700 -0.007 0.000 1.012 580 T CA -0.558 61.562 62.100 0.033 0.000 1.135 580 T CB -0.057 68.860 68.868 0.082 0.000 0.936 580 T HN 0.484 nan 8.240 nan 0.000 0.539 581 L N 4.031 125.238 121.223 -0.027 0.000 2.331 581 L HA 0.597 4.937 4.340 -0.000 0.000 0.268 581 L C 1.943 178.775 176.870 -0.064 0.000 1.015 581 L CA -1.177 53.644 54.840 -0.032 0.000 0.807 581 L CB 0.830 42.881 42.059 -0.013 0.000 1.293 581 L HN 0.772 nan 8.230 nan 0.000 0.451 582 A N 1.275 124.067 122.820 -0.047 0.000 1.978 582 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 582 A C 2.008 179.561 177.584 -0.052 0.000 1.170 582 A CA 2.058 54.063 52.037 -0.054 0.000 0.636 582 A CB -0.655 18.338 19.000 -0.012 0.000 0.810 582 A HN 0.863 nan 8.150 nan 0.000 0.448 583 M N -1.667 117.913 119.600 -0.034 0.000 2.460 583 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 583 M C 0.441 176.718 176.300 -0.038 0.000 1.071 583 M CA 1.788 57.071 55.300 -0.030 0.000 1.096 583 M CB -0.514 32.072 32.600 -0.024 0.000 1.408 583 M HN 0.093 nan 8.290 nan 0.000 0.463 584 D N 0.842 121.211 120.400 -0.051 0.000 2.289 584 D HA 0.031 4.671 4.640 -0.000 0.000 0.207 584 D C 2.131 178.392 176.300 -0.066 0.000 0.966 584 D CA 0.949 54.920 54.000 -0.047 0.000 0.868 584 D CB 0.372 41.148 40.800 -0.040 0.000 0.943 584 D HN 0.370 nan 8.370 nan 0.000 0.514 585 V N 1.438 121.286 119.914 -0.109 0.000 3.379 585 V HA 0.068 4.188 4.120 -0.000 0.000 0.249 585 V C 1.265 177.310 176.094 -0.082 0.000 1.184 585 V CA 0.105 62.327 62.300 -0.130 0.000 1.106 585 V CB -0.130 31.529 31.823 -0.273 0.000 0.826 585 V HN 0.181 nan 8.190 nan 0.000 0.465 586 M N 0.737 120.298 119.600 -0.065 0.000 2.252 586 M HA 0.299 4.779 4.480 -0.000 0.000 0.329 586 M C -0.267 176.017 176.300 -0.027 0.000 1.101 586 M CA 0.632 55.908 55.300 -0.040 0.000 1.117 586 M CB 0.032 32.618 32.600 -0.024 0.000 1.563 586 M HN -0.107 nan 8.290 nan 0.000 0.445 587 K N 2.626 123.012 120.400 -0.022 0.000 2.221 587 K HA 0.682 5.002 4.320 -0.000 0.000 0.243 587 K C -2.630 173.957 176.600 -0.021 0.000 0.968 587 K CA -1.552 54.726 56.287 -0.015 0.000 0.846 587 K CB 1.482 33.977 32.500 -0.010 0.000 1.141 587 K HN 0.404 nan 8.250 nan 0.000 0.434 588 P HA 0.247 nan 4.420 nan 0.000 0.277 588 P C -0.480 176.825 177.300 0.009 0.000 1.240 588 P CA -0.556 62.550 63.100 0.010 0.000 0.798 588 P CB 0.694 32.409 31.700 0.024 0.000 0.979 589 R N 1.470 121.979 120.500 0.014 0.000 2.896 589 R HA 0.189 4.529 4.340 -0.000 0.000 0.283 589 R C 0.548 176.854 176.300 0.009 0.000 1.201 589 R CA -0.319 55.786 56.100 0.009 0.000 1.178 589 R CB -0.032 30.275 30.300 0.012 0.000 1.152 589 R HN 0.527 nan 8.270 nan 0.000 0.590 590 R N 2.507 123.010 120.500 0.005 0.000 2.502 590 R HA -0.087 4.253 4.340 -0.000 0.000 0.292 590 R C 0.707 177.012 176.300 0.009 0.000 0.998 590 R CA 0.884 56.987 56.100 0.004 0.000 1.056 590 R CB -0.377 29.924 30.300 0.001 0.000 0.939 590 R HN 0.885 nan 8.270 nan 0.000 0.411 591 N N -0.411 118.295 118.700 0.010 0.000 2.708 591 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 591 N C -1.249 174.273 175.510 0.020 0.000 1.123 591 N CA 0.725 53.783 53.050 0.013 0.000 0.739 591 N CB -1.014 37.480 38.487 0.011 0.000 1.113 591 N HN 0.541 nan 8.380 nan 0.000 0.561 592 D N 1.209 121.623 120.400 0.024 0.000 2.332 592 D HA 0.507 5.147 4.640 -0.000 0.000 0.252 592 D C -1.861 174.462 176.300 0.038 0.000 1.050 592 D CA -1.303 52.718 54.000 0.034 0.000 0.970 592 D CB 0.649 41.474 40.800 0.042 0.000 1.141 592 D HN 0.084 nan 8.370 nan 0.000 0.485 593 P HA 0.034 nan 4.420 nan 0.000 0.269 593 P C -0.139 177.193 177.300 0.052 0.000 1.211 593 P CA -0.006 63.126 63.100 0.054 0.000 0.781 593 P CB 0.448 32.191 31.700 0.072 0.000 0.877 594 L N 1.178 122.428 121.223 0.046 0.000 2.476 594 L HA 0.093 4.433 4.340 -0.000 0.000 0.264 594 L C 1.149 178.043 176.870 0.040 0.000 1.224 594 L CA -0.528 54.334 54.840 0.038 0.000 0.821 594 L CB -0.089 41.990 42.059 0.035 0.000 1.101 594 L HN 0.317 nan 8.230 nan 0.000 0.488 595 L N 1.167 122.404 121.223 0.023 0.000 2.593 595 L HA -0.072 4.268 4.340 -0.000 0.000 0.287 595 L C 0.123 177.015 176.870 0.036 0.000 1.243 595 L CA 0.370 55.213 54.840 0.005 0.000 0.890 595 L CB 0.418 42.483 42.059 0.010 0.000 1.134 595 L HN 0.648 nan 8.230 nan 0.000 0.502 596 T N 4.887 119.464 114.554 0.038 0.000 2.738 596 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 596 T C -0.012 174.789 174.700 0.168 0.000 0.914 596 T CA -0.441 61.744 62.100 0.141 0.000 1.052 596 T CB 0.480 69.537 68.868 0.314 0.000 0.897 596 T HN 0.456 nan 8.240 nan 0.000 0.522 597 V N 2.364 122.335 119.914 0.096 0.000 3.046 597 V HA 0.759 4.879 4.120 -0.000 0.000 0.316 597 V C -0.713 175.384 176.094 0.005 0.000 1.104 597 V CA -1.355 60.988 62.300 0.071 0.000 1.006 597 V CB 1.732 33.584 31.823 0.048 0.000 1.058 597 V HN 0.665 nan 8.190 nan 0.000 0.440 598 L N 2.095 123.306 121.223 -0.020 0.000 2.334 598 L HA 0.686 5.026 4.340 -0.000 0.000 0.273 598 L C 0.613 177.492 176.870 0.015 0.000 1.013 598 L CA -0.469 54.356 54.840 -0.024 0.000 0.816 598 L CB 2.112 44.150 42.059 -0.035 0.000 1.278 598 L HN 1.006 nan 8.230 nan 0.000 0.431 599 T N -2.047 112.545 114.554 0.064 0.000 2.882 599 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 599 T C 0.709 175.516 174.700 0.178 0.000 1.014 599 T CA -0.630 61.521 62.100 0.086 0.000 1.049 599 T CB 1.326 70.239 68.868 0.075 0.000 1.001 599 T HN 0.772 nan 8.240 nan 0.000 0.525 600 Q N 0.041 119.944 119.800 0.171 0.000 2.435 600 Q HA 0.065 4.405 4.340 -0.000 0.000 0.207 600 Q C 0.537 176.714 176.000 0.295 0.000 0.956 600 Q CA 0.980 56.957 55.803 0.290 0.000 0.917 600 Q CB 0.154 29.003 28.738 0.185 0.000 0.997 600 Q HN 0.690 nan 8.270 nan 0.000 0.497 601 D N -0.534 119.981 120.400 0.192 0.000 2.345 601 D HA 0.035 4.675 4.640 -0.000 0.000 0.290 601 D C 0.760 177.117 176.300 0.095 0.000 1.107 601 D CA 0.951 55.036 54.000 0.141 0.000 0.836 601 D CB 0.768 41.623 40.800 0.093 0.000 1.406 601 D HN 0.247 nan 8.370 nan 0.000 0.532 602 S N -1.093 114.658 115.700 0.084 0.000 2.666 602 S HA 0.345 4.815 4.470 -0.000 0.000 0.239 602 S C 0.698 175.323 174.600 0.042 0.000 1.031 602 S CA -0.443 57.789 58.200 0.052 0.000 1.015 602 S CB 0.398 63.623 63.200 0.041 0.000 0.981 602 S HN -0.059 nan 8.310 nan 0.000 0.547 603 M N 3.025 122.655 119.600 0.050 0.000 2.314 603 M HA 0.376 4.856 4.480 -0.000 0.000 0.342 603 M C 0.257 176.565 176.300 0.013 0.000 1.171 603 M CA -0.391 54.926 55.300 0.028 0.000 1.098 603 M CB 1.448 34.066 32.600 0.029 0.000 1.559 603 M HN 0.301 nan 8.290 nan 0.000 0.459 604 T N -1.378 113.178 114.554 0.002 0.000 2.899 604 T HA 0.290 4.640 4.350 -0.000 0.000 0.284 604 T C 1.152 175.840 174.700 -0.019 0.000 1.004 604 T CA -0.981 61.115 62.100 -0.005 0.000 1.043 604 T CB 1.245 70.111 68.868 -0.003 0.000 1.013 604 T HN 0.411 nan 8.240 nan 0.000 0.518 605 V N 1.149 121.048 119.914 -0.024 0.000 2.317 605 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 605 V C 2.797 178.875 176.094 -0.027 0.000 1.065 605 V CA 2.520 64.800 62.300 -0.032 0.000 1.049 605 V CB -0.953 30.853 31.823 -0.029 0.000 0.651 605 V HN 1.084 nan 8.190 nan 0.000 0.450 606 E N -0.398 119.791 120.200 -0.019 0.000 2.072 606 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 606 E C 1.912 178.499 176.600 -0.022 0.000 0.985 606 E CA 1.365 57.755 56.400 -0.017 0.000 0.801 606 E CB -0.072 29.622 29.700 -0.010 0.000 0.750 606 E HN 0.623 nan 8.360 nan 0.000 0.452 607 D N 0.179 120.565 120.400 -0.023 0.000 2.106 607 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 607 D C 2.075 178.342 176.300 -0.055 0.000 0.997 607 D CA 1.385 55.367 54.000 -0.030 0.000 0.834 607 D CB -0.343 40.444 40.800 -0.023 0.000 0.956 607 D HN 0.128 nan 8.370 nan 0.000 0.448 608 V N 1.195 121.071 119.914 -0.063 0.000 2.407 608 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 608 V C 2.319 178.360 176.094 -0.088 0.000 1.055 608 V CA 1.550 63.789 62.300 -0.102 0.000 1.049 608 V CB -0.473 31.305 31.823 -0.075 0.000 0.662 608 V HN 0.196 nan 8.190 nan 0.000 0.455 609 E N -0.082 120.089 120.200 -0.050 0.000 2.110 609 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 609 E C 2.377 178.962 176.600 -0.025 0.000 0.988 609 E CA 1.764 58.147 56.400 -0.030 0.000 0.804 609 E CB -0.247 29.441 29.700 -0.019 0.000 0.745 609 E HN 0.681 nan 8.360 nan 0.000 0.458 610 T N 0.230 114.767 114.554 -0.028 0.000 2.857 610 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 610 T C 1.927 176.614 174.700 -0.021 0.000 1.048 610 T CA 0.609 62.697 62.100 -0.018 0.000 1.139 610 T CB -0.146 68.713 68.868 -0.013 0.000 0.874 610 T HN 0.059 nan 8.240 nan 0.000 0.455 611 I N 0.514 121.051 120.570 -0.055 0.000 2.179 611 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 611 I C 2.492 178.597 176.117 -0.021 0.000 1.088 611 I CA 1.446 62.700 61.300 -0.076 0.000 1.357 611 I CB -0.343 37.519 38.000 -0.230 0.000 1.051 611 I HN 0.295 nan 8.210 nan 0.000 0.409 612 I N 0.640 121.189 120.570 -0.034 0.000 2.208 612 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 612 I C 2.636 178.795 176.117 0.070 0.000 1.097 612 I CA 1.958 63.302 61.300 0.074 0.000 1.363 612 I CB -0.286 37.744 38.000 0.051 0.000 1.051 612 I HN 0.336 nan 8.210 nan 0.000 0.413 613 S N -0.574 115.143 115.700 0.029 0.000 2.527 613 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 613 S C 1.490 176.097 174.600 0.011 0.000 0.985 613 S CA 0.383 58.595 58.200 0.019 0.000 0.921 613 S CB 0.001 63.207 63.200 0.009 0.000 0.772 613 S HN 0.377 nan 8.310 nan 0.000 0.529 614 E N 1.590 121.798 120.200 0.014 0.000 2.489 614 E HA 0.162 4.512 4.350 -0.000 0.000 0.204 614 E C 0.593 177.183 176.600 -0.017 0.000 1.006 614 E CA 0.505 56.907 56.400 0.002 0.000 0.936 614 E CB 1.037 30.743 29.700 0.009 0.000 1.002 614 E HN 0.789 nan 8.360 nan 0.000 0.488 615 T N -1.943 112.605 114.554 -0.010 0.000 2.907 615 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 615 T C 0.749 175.369 174.700 -0.134 0.000 1.066 615 T CA -0.418 61.604 62.100 -0.130 0.000 1.012 615 T CB 1.952 70.788 68.868 -0.054 0.000 1.184 615 T HN -0.098 nan 8.240 nan 0.000 0.522 616 T N -2.487 111.877 114.554 -0.317 0.000 3.091 616 T HA 0.289 4.639 4.350 -0.000 0.000 0.277 616 T C -0.059 174.557 174.700 -0.141 0.000 0.996 616 T CA -0.515 61.483 62.100 -0.170 0.000 0.897 616 T CB -0.905 67.881 68.868 -0.136 0.000 1.109 616 T HN 0.649 nan 8.240 nan 0.000 0.534 617 Y N 2.083 122.355 120.300 -0.047 0.000 2.805 617 Y HA 0.116 4.666 4.550 -0.000 0.000 0.337 617 Y C 2.057 177.804 175.900 -0.256 0.000 1.252 617 Y CA -0.435 57.558 58.100 -0.178 0.000 1.515 617 Y CB 0.462 38.718 38.460 -0.340 0.000 1.305 617 Y HN 0.092 nan 8.280 nan 0.000 0.600 618 S N 1.332 117.039 115.700 0.012 0.000 2.399 618 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 618 S C 0.799 175.308 174.600 -0.151 0.000 1.022 618 S CA 1.051 59.241 58.200 -0.016 0.000 0.983 618 S CB -0.142 63.101 63.200 0.072 0.000 0.803 618 S HN 0.991 nan 8.310 nan 0.000 0.480 619 G N -0.677 107.904 108.800 -0.364 0.000 2.606 619 G HA2 0.592 4.552 3.960 -0.000 0.000 0.300 619 G HA3 0.592 4.552 3.960 -0.000 0.000 0.300 619 G C -2.001 172.153 174.900 -1.244 0.000 1.360 619 G CA -0.880 43.738 45.100 -0.804 0.000 0.783 619 G HN 0.133 nan 8.290 nan 0.000 0.484 620 F N -0.132 119.328 119.950 -0.816 0.000 2.561 620 F HA 0.537 5.064 4.527 0.000 0.000 0.313 620 F C -2.401 173.074 175.800 -0.543 0.000 1.126 620 F CA -2.064 55.663 58.000 -0.454 0.000 0.918 620 F CB 2.713 41.579 39.000 -0.223 0.000 1.199 620 F HN 0.109 nan 8.300 nan 0.000 0.444 621 P HA 0.132 nan 4.420 nan 0.000 0.271 621 P C -0.869 176.416 177.300 -0.025 0.000 1.216 621 P CA -0.229 62.949 63.100 0.130 0.000 0.776 621 P CB 1.122 32.927 31.700 0.175 0.000 0.881 622 V N 4.293 124.138 119.914 -0.115 0.000 2.513 622 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 622 V C -0.452 175.600 176.094 -0.071 0.000 1.035 622 V CA -0.800 61.397 62.300 -0.172 0.000 0.889 622 V CB 1.600 33.126 31.823 -0.494 0.000 0.988 622 V HN 0.400 nan 8.190 nan 0.000 0.440 623 V N 3.935 123.835 119.914 -0.023 0.000 2.919 623 V HA 0.631 4.751 4.120 -0.000 0.000 0.316 623 V C 1.012 177.121 176.094 0.025 0.000 1.077 623 V CA -0.087 62.218 62.300 0.007 0.000 0.977 623 V CB 1.161 32.996 31.823 0.019 0.000 1.039 623 V HN 0.700 nan 8.190 nan 0.000 0.441 624 V N 1.900 121.831 119.914 0.028 0.000 2.252 624 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 624 V C 1.215 177.334 176.094 0.042 0.000 1.056 624 V CA 2.548 64.871 62.300 0.038 0.000 1.022 624 V CB -0.432 31.408 31.823 0.029 0.000 0.641 624 V HN 1.300 nan 8.190 nan 0.000 0.445 625 S N -2.640 113.080 115.700 0.033 0.000 2.615 625 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 625 S C 0.175 174.792 174.600 0.028 0.000 1.161 625 S CA -0.827 57.393 58.200 0.032 0.000 0.817 625 S CB 1.720 64.936 63.200 0.028 0.000 1.131 625 S HN 0.127 nan 8.310 nan 0.000 0.467 626 R N 0.551 121.068 120.500 0.027 0.000 2.115 626 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 626 R C 2.056 178.371 176.300 0.025 0.000 1.111 626 R CA 1.517 57.633 56.100 0.026 0.000 0.976 626 R CB -0.301 30.014 30.300 0.025 0.000 0.870 626 R HN 0.871 nan 8.270 nan 0.000 0.445 627 E N 0.634 120.848 120.200 0.022 0.000 2.106 627 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 627 E C 1.764 178.377 176.600 0.021 0.000 0.984 627 E CA 1.548 57.960 56.400 0.021 0.000 0.806 627 E CB 0.177 29.888 29.700 0.018 0.000 0.750 627 E HN 0.297 nan 8.360 nan 0.000 0.458 628 S N -0.570 115.142 115.700 0.021 0.000 2.421 628 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 628 S C 0.874 175.487 174.600 0.021 0.000 1.035 628 S CA 0.181 58.392 58.200 0.019 0.000 0.953 628 S CB 0.294 63.504 63.200 0.016 0.000 0.810 628 S HN 0.213 nan 8.310 nan 0.000 0.497 629 Q N 0.580 120.394 119.800 0.024 0.000 2.457 629 Q HA -0.157 4.183 4.340 -0.000 0.000 0.283 629 Q C -0.780 175.233 176.000 0.022 0.000 1.234 629 Q CA 0.754 56.572 55.803 0.026 0.000 0.877 629 Q CB -1.732 27.025 28.738 0.032 0.000 1.250 629 Q HN 0.710 nan 8.270 nan 0.000 0.481 630 R N 0.424 120.935 120.500 0.017 0.000 2.234 630 R HA 0.369 4.710 4.340 -0.000 0.000 0.324 630 R C 0.623 176.929 176.300 0.011 0.000 1.054 630 R CA -0.527 55.580 56.100 0.012 0.000 0.912 630 R CB 0.764 31.069 30.300 0.009 0.000 1.030 630 R HN 0.187 nan 8.270 nan 0.000 0.455 631 L N 4.247 125.475 121.223 0.008 0.000 2.462 631 L HA -0.013 4.327 4.340 -0.000 0.000 0.272 631 L C 0.766 177.634 176.870 -0.003 0.000 1.166 631 L CA 0.153 54.997 54.840 0.006 0.000 0.880 631 L CB 1.119 43.182 42.059 0.006 0.000 1.142 631 L HN 0.570 nan 8.230 nan 0.000 0.473 632 V N 4.046 123.955 119.914 -0.009 0.000 3.048 632 V HA 0.395 4.515 4.120 -0.000 0.000 0.241 632 V C 0.834 176.911 176.094 -0.028 0.000 1.129 632 V CA 0.782 63.074 62.300 -0.014 0.000 1.128 632 V CB 0.603 32.421 31.823 -0.009 0.000 0.849 632 V HN 0.976 nan 8.190 nan 0.000 0.475 633 G N -1.055 107.723 108.800 -0.036 0.000 2.340 633 G HA2 0.438 4.398 3.960 -0.000 0.000 0.299 633 G HA3 0.438 4.398 3.960 -0.000 0.000 0.299 633 G C -2.321 172.606 174.900 0.046 0.000 1.291 633 G CA -0.432 44.658 45.100 -0.015 0.000 0.841 633 G HN -0.103 nan 8.290 nan 0.000 0.500 634 F N -0.047 119.836 119.950 -0.111 0.000 2.556 634 F HA 0.771 5.298 4.527 0.000 0.000 0.314 634 F C -0.712 175.042 175.800 -0.076 0.000 1.106 634 F CA -0.974 56.976 58.000 -0.084 0.000 0.911 634 F CB 2.360 41.330 39.000 -0.051 0.000 1.190 634 F HN 0.498 nan 8.300 nan 0.000 0.448 635 V N 7.191 126.745 119.914 -0.601 0.000 2.638 635 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 635 V C -1.040 174.842 176.094 -0.353 0.000 1.052 635 V CA -0.762 61.348 62.300 -0.317 0.000 0.885 635 V CB 1.958 33.657 31.823 -0.207 0.000 0.999 635 V HN 0.725 nan 8.190 nan 0.000 0.424 636 L N 6.296 127.441 121.223 -0.129 0.000 2.417 636 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 636 L C 1.822 178.708 176.870 0.027 0.000 1.158 636 L CA -0.083 54.714 54.840 -0.071 0.000 0.819 636 L CB 0.682 42.754 42.059 0.021 0.000 1.112 636 L HN 0.823 nan 8.230 nan 0.000 0.458 637 R N 3.116 123.636 120.500 0.033 0.000 2.083 637 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 637 R C 2.158 178.525 176.300 0.112 0.000 1.137 637 R CA 2.211 58.411 56.100 0.167 0.000 0.951 637 R CB -0.168 30.204 30.300 0.121 0.000 0.851 637 R HN 0.768 nan 8.270 nan 0.000 0.434 638 R N 0.048 120.589 120.500 0.067 0.000 2.096 638 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 638 R C 1.396 177.726 176.300 0.051 0.000 1.127 638 R CA 1.808 57.940 56.100 0.054 0.000 0.968 638 R CB -0.472 29.853 30.300 0.041 0.000 0.861 638 R HN 0.226 nan 8.270 nan 0.000 0.440 639 D N 1.054 121.486 120.400 0.054 0.000 2.144 639 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 639 D C 2.098 178.432 176.300 0.055 0.000 0.978 639 D CA 0.979 55.009 54.000 0.050 0.000 0.833 639 D CB -0.109 40.723 40.800 0.054 0.000 0.961 639 D HN 0.222 nan 8.370 nan 0.000 0.470 640 L N 0.491 121.761 121.223 0.079 0.000 2.017 640 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 640 L C 2.488 179.385 176.870 0.044 0.000 1.073 640 L CA 0.712 55.597 54.840 0.076 0.000 0.745 640 L CB -0.265 41.862 42.059 0.113 0.000 0.894 640 L HN 0.016 nan 8.230 nan 0.000 0.432 641 I N -0.115 120.486 120.570 0.052 0.000 2.091 641 I HA -0.372 3.798 4.170 -0.000 0.000 0.239 641 I C 2.445 178.574 176.117 0.020 0.000 1.061 641 I CA 1.784 63.105 61.300 0.035 0.000 1.317 641 I CB -0.376 37.648 38.000 0.040 0.000 1.031 641 I HN 0.167 nan 8.210 nan 0.000 0.401 642 I N 0.230 120.813 120.570 0.021 0.000 2.163 642 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 642 I C 2.655 178.774 176.117 0.002 0.000 1.085 642 I CA 1.490 62.797 61.300 0.012 0.000 1.347 642 I CB -0.355 37.654 38.000 0.015 0.000 1.044 642 I HN 0.187 nan 8.210 nan 0.000 0.408 643 S N 0.646 116.346 115.700 0.001 0.000 2.368 643 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 643 S C 1.988 176.570 174.600 -0.030 0.000 1.029 643 S CA 1.195 59.384 58.200 -0.018 0.000 0.988 643 S CB -0.251 62.935 63.200 -0.024 0.000 0.838 643 S HN 0.332 nan 8.310 nan 0.000 0.462 644 I N 1.388 121.943 120.570 -0.024 0.000 2.252 644 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 644 I C 2.671 178.776 176.117 -0.020 0.000 1.102 644 I CA 1.148 62.429 61.300 -0.030 0.000 1.385 644 I CB -0.361 37.624 38.000 -0.025 0.000 1.064 644 I HN 0.368 nan 8.210 nan 0.000 0.414 645 E N 1.741 121.934 120.200 -0.011 0.000 2.038 645 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 645 E C 1.851 178.445 176.600 -0.010 0.000 1.000 645 E CA 1.787 58.183 56.400 -0.007 0.000 0.803 645 E CB -0.136 29.563 29.700 -0.001 0.000 0.750 645 E HN 0.530 nan 8.360 nan 0.000 0.448 646 N N -0.138 118.556 118.700 -0.011 0.000 2.205 646 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 646 N C 1.791 177.291 175.510 -0.017 0.000 1.015 646 N CA 0.678 53.720 53.050 -0.013 0.000 0.862 646 N CB -0.109 38.370 38.487 -0.013 0.000 0.986 646 N HN 0.205 nan 8.380 nan 0.000 0.429 647 A N 1.913 124.719 122.820 -0.024 0.000 1.898 647 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 647 A C 2.026 179.598 177.584 -0.021 0.000 1.183 647 A CA 0.739 52.758 52.037 -0.029 0.000 0.622 647 A CB -0.179 18.794 19.000 -0.045 0.000 0.824 647 A HN 0.221 nan 8.150 nan 0.000 0.444 648 R N -0.302 120.187 120.500 -0.018 0.000 2.237 648 R HA -0.005 4.335 4.340 -0.000 0.000 0.219 648 R C 1.535 177.829 176.300 -0.009 0.000 1.080 648 R CA 1.214 57.306 56.100 -0.013 0.000 0.995 648 R CB -0.197 30.096 30.300 -0.012 0.000 0.875 648 R HN 0.392 nan 8.270 nan 0.000 0.462 649 K N 0.668 121.063 120.400 -0.009 0.000 2.387 649 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 649 K C 1.477 178.073 176.600 -0.006 0.000 1.022 649 K CA -0.018 56.266 56.287 -0.006 0.000 1.128 649 K CB 0.370 32.866 32.500 -0.006 0.000 0.853 649 K HN -0.114 nan 8.250 nan 0.000 0.523 650 K N 1.121 121.517 120.400 -0.007 0.000 2.021 650 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 650 K C 0.487 177.085 176.600 -0.004 0.000 1.047 650 K CA 0.964 57.247 56.287 -0.007 0.000 0.943 650 K CB 0.055 32.550 32.500 -0.009 0.000 0.725 650 K HN 0.390 nan 8.250 nan 0.000 0.439 651 Q N 2.258 122.056 119.800 -0.003 0.000 2.340 651 Q HA 0.097 4.437 4.340 -0.000 0.000 0.249 651 Q C -0.772 175.228 176.000 -0.000 0.000 0.957 651 Q CA -0.617 55.184 55.803 -0.002 0.000 0.882 651 Q CB -0.026 28.711 28.738 -0.001 0.000 1.235 651 Q HN 0.079 nan 8.270 nan 0.000 0.439 652 D N 1.512 121.912 120.400 0.000 0.000 3.465 652 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 652 D C 1.138 177.438 176.300 0.000 0.000 1.399 652 D CA 1.265 55.267 54.000 0.002 0.000 0.946 652 D CB -0.725 40.075 40.800 0.001 0.000 1.183 652 D HN 0.954 nan 8.370 nan 0.000 0.622 653 G N 1.117 109.919 108.800 0.003 0.000 2.458 653 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.237 653 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.237 653 G C 0.425 175.327 174.900 0.004 0.000 1.113 653 G CA 0.029 45.133 45.100 0.007 0.000 0.655 653 G HN 0.765 nan 8.290 nan 0.000 0.513 654 V N 3.323 123.236 119.914 -0.002 0.000 2.416 654 V HA 0.386 4.506 4.120 -0.000 0.000 0.267 654 V C 1.321 177.412 176.094 -0.007 0.000 1.007 654 V CA 0.428 62.724 62.300 -0.007 0.000 1.102 654 V CB 0.168 31.979 31.823 -0.019 0.000 1.035 654 V HN 1.021 nan 8.190 nan 0.000 0.473 655 V N 2.807 122.719 119.914 -0.003 0.000 3.345 655 V HA 0.515 4.635 4.120 -0.000 0.000 0.308 655 V C 1.229 177.320 176.094 -0.005 0.000 1.168 655 V CA -0.202 62.097 62.300 -0.002 0.000 1.024 655 V CB 1.235 33.060 31.823 0.003 0.000 1.211 655 V HN 0.510 nan 8.190 nan 0.000 0.461 656 S N 0.729 116.426 115.700 -0.004 0.000 2.400 656 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 656 S C 1.664 176.261 174.600 -0.004 0.000 1.025 656 S CA 2.095 60.291 58.200 -0.005 0.000 0.993 656 S CB -0.543 62.655 63.200 -0.004 0.000 0.808 656 S HN 1.121 nan 8.310 nan 0.000 0.478 657 T N -0.825 113.729 114.554 0.001 0.000 3.107 657 T HA 0.242 4.592 4.350 -0.000 0.000 0.249 657 T C 0.543 175.247 174.700 0.006 0.000 1.096 657 T CA -0.220 61.883 62.100 0.004 0.000 1.012 657 T CB -0.043 68.829 68.868 0.008 0.000 0.977 657 T HN 0.021 nan 8.240 nan 0.000 0.527 658 S N 2.409 118.111 115.700 0.004 0.000 2.549 658 S HA 0.285 4.755 4.470 -0.000 0.000 0.286 658 S C 0.383 174.987 174.600 0.008 0.000 1.314 658 S CA -0.521 57.683 58.200 0.007 0.000 1.062 658 S CB 0.038 63.239 63.200 0.002 0.000 0.865 658 S HN 0.313 nan 8.310 nan 0.000 0.498 659 I N 3.664 124.248 120.570 0.024 0.000 2.441 659 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 659 I C 0.389 176.534 176.117 0.047 0.000 1.049 659 I CA -0.180 61.142 61.300 0.036 0.000 1.381 659 I CB 0.373 38.401 38.000 0.046 0.000 1.409 659 I HN 0.538 nan 8.210 nan 0.000 0.523 660 I N 7.847 128.414 120.570 -0.005 0.000 2.331 660 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 660 I C -0.631 175.433 176.117 -0.088 0.000 0.998 660 I CA -0.631 60.593 61.300 -0.126 0.000 1.267 660 I CB 0.879 38.752 38.000 -0.212 0.000 1.386 660 I HN 0.477 nan 8.210 nan 0.000 0.476 661 Y N 3.907 124.029 120.300 -0.297 0.000 2.462 661 Y HA 0.544 5.094 4.550 0.000 0.000 0.346 661 Y C -0.788 174.892 175.900 -0.367 0.000 0.976 661 Y CA -1.189 56.782 58.100 -0.215 0.000 1.044 661 Y CB 0.908 39.320 38.460 -0.079 0.000 1.230 661 Y HN 0.379 nan 8.280 nan 0.000 0.455 662 F N 0.660 120.643 119.950 0.056 0.000 2.678 662 F HA 0.161 4.688 4.527 0.000 0.000 0.305 662 F C 1.113 176.956 175.800 0.071 0.000 1.090 662 F CA -0.142 57.852 58.000 -0.011 0.000 1.272 662 F CB 0.449 39.446 39.000 -0.005 0.000 1.060 662 F HN 0.649 nan 8.300 nan 0.000 0.576 663 T N -2.476 112.282 114.554 0.340 0.000 2.754 663 T HA 0.108 4.458 4.350 -0.000 0.000 0.286 663 T C 1.223 176.068 174.700 0.242 0.000 0.997 663 T CA -0.456 61.802 62.100 0.263 0.000 0.982 663 T CB 0.955 69.958 68.868 0.226 0.000 1.027 663 T HN 0.218 nan 8.240 nan 0.000 0.529 664 E N 0.001 120.276 120.200 0.124 0.000 2.106 664 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 664 E C 0.006 176.470 176.600 -0.226 0.000 0.984 664 E CA 1.004 57.366 56.400 -0.063 0.000 0.806 664 E CB -0.011 29.613 29.700 -0.127 0.000 0.750 664 E HN 0.659 nan 8.360 nan 0.000 0.458 665 H N -1.288 117.837 119.070 0.093 0.000 2.679 665 H HA 0.235 4.791 4.556 0.000 0.000 0.367 665 H C -0.704 174.385 175.328 -0.398 0.000 1.162 665 H CA -0.670 55.352 56.048 -0.042 0.000 1.181 665 H CB 1.823 31.549 29.762 -0.059 0.000 1.693 665 H HN -0.162 nan 8.280 nan 0.000 0.538 666 S N 2.925 118.301 115.700 -0.540 0.000 2.549 666 S HA 0.094 4.564 4.470 -0.000 0.000 0.286 666 S C -2.103 172.199 174.600 -0.497 0.000 1.314 666 S CA -1.114 56.462 58.200 -1.041 0.000 1.062 666 S CB 0.035 62.898 63.200 -0.562 0.000 0.865 666 S HN 0.447 nan 8.310 nan 0.000 0.498 667 P HA 0.241 nan 4.420 nan 0.000 0.272 667 P C -2.669 174.545 177.300 -0.143 0.000 1.223 667 P CA -1.495 61.486 63.100 -0.198 0.000 0.784 667 P CB -0.599 31.027 31.700 -0.124 0.000 0.923 668 P HA 0.142 nan 4.420 nan 0.000 0.263 668 P C -0.753 176.509 177.300 -0.064 0.000 1.195 668 P CA 0.355 63.409 63.100 -0.077 0.000 0.762 668 P CB 0.292 31.957 31.700 -0.059 0.000 0.799 669 L N 5.889 127.073 121.223 -0.065 0.000 2.350 669 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 669 L C -2.143 174.697 176.870 -0.049 0.000 1.015 669 L CA -2.243 52.567 54.840 -0.050 0.000 0.821 669 L CB 0.966 42.995 42.059 -0.049 0.000 1.370 669 L HN 0.255 nan 8.230 nan 0.000 0.416 670 P HA 0.200 nan 4.420 nan 0.000 0.267 670 P C -2.518 174.756 177.300 -0.044 0.000 1.201 670 P CA -0.647 62.439 63.100 -0.024 0.000 0.775 670 P CB -0.321 31.380 31.700 0.002 0.000 0.854 671 P HA -0.022 nan 4.420 nan 0.000 0.268 671 P C -0.550 176.715 177.300 -0.058 0.000 1.208 671 P CA 0.163 63.154 63.100 -0.182 0.000 0.777 671 P CB -0.068 31.547 31.700 -0.143 0.000 0.875 672 Y N -1.818 118.478 120.300 -0.007 0.000 3.721 672 Y HA -0.257 4.293 4.550 0.000 0.000 0.218 672 Y C 0.960 176.857 175.900 -0.004 0.000 1.188 672 Y CA 0.900 58.997 58.100 -0.005 0.000 1.607 672 Y CB -3.037 35.421 38.460 -0.004 0.000 1.496 672 Y HN 0.300 nan 8.280 nan 0.000 0.626 673 T N -0.902 113.688 114.554 0.060 0.000 2.899 673 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 673 T C -1.598 173.123 174.700 0.035 0.000 1.004 673 T CA -1.660 60.465 62.100 0.043 0.000 1.043 673 T CB 1.798 70.674 68.868 0.014 0.000 1.013 673 T HN 0.052 nan 8.240 nan 0.000 0.518 674 P HA 0.263 nan 4.420 nan 0.000 0.272 674 P C -2.543 174.768 177.300 0.019 0.000 1.223 674 P CA -1.333 61.782 63.100 0.026 0.000 0.784 674 P CB -0.780 30.933 31.700 0.021 0.000 0.923 675 P HA -0.020 nan 4.420 nan 0.000 0.265 675 P C 0.291 177.612 177.300 0.035 0.000 1.187 675 P CA 0.385 63.499 63.100 0.023 0.000 0.766 675 P CB -0.032 31.680 31.700 0.020 0.000 0.820 676 T N 0.196 114.790 114.554 0.066 0.000 2.847 676 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 676 T C 0.032 174.798 174.700 0.109 0.000 0.984 676 T CA -0.895 61.281 62.100 0.125 0.000 0.988 676 T CB 0.830 69.831 68.868 0.221 0.000 1.040 676 T HN 0.339 nan 8.240 nan 0.000 0.528 677 L N 0.932 122.182 121.223 0.044 0.000 2.343 677 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 677 L C -0.263 176.301 176.870 -0.510 0.000 0.996 677 L CA -0.864 53.886 54.840 -0.150 0.000 0.831 677 L CB 1.664 43.631 42.059 -0.152 0.000 1.232 677 L HN 0.816 nan 8.230 nan 0.000 0.413 678 K N 5.416 125.428 120.400 -0.646 0.000 2.262 678 K HA 0.363 4.683 4.320 -0.000 0.000 0.282 678 K C -0.083 176.153 176.600 -0.607 0.000 1.066 678 K CA -0.369 55.294 56.287 -1.040 0.000 0.901 678 K CB 0.708 32.779 32.500 -0.714 0.000 1.089 678 K HN 0.707 nan 8.250 nan 0.000 0.476 679 L N 4.880 125.682 121.223 -0.702 0.000 3.066 679 L HA 0.223 4.563 4.340 -0.000 0.000 0.265 679 L C 1.700 178.471 176.870 -0.164 0.000 1.232 679 L CA -0.240 54.333 54.840 -0.445 0.000 1.031 679 L CB 0.045 41.767 42.059 -0.562 0.000 1.379 679 L HN 0.685 nan 8.230 nan 0.000 0.563 680 R N 1.667 122.079 120.500 -0.147 0.000 2.120 680 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 680 R C 1.897 178.235 176.300 0.063 0.000 1.123 680 R CA 1.893 58.033 56.100 0.067 0.000 0.975 680 R CB 0.098 30.405 30.300 0.012 0.000 0.866 680 R HN 0.525 nan 8.270 nan 0.000 0.446 681 N N 1.067 119.767 118.700 0.000 0.000 2.573 681 N HA -0.136 4.604 4.740 -0.000 0.000 0.187 681 N C 1.360 176.889 175.510 0.031 0.000 1.107 681 N CA 1.124 54.179 53.050 0.008 0.000 0.918 681 N CB -0.367 38.110 38.487 -0.017 0.000 0.966 681 N HN 0.623 nan 8.380 nan 0.000 0.448 682 I N -3.856 116.752 120.570 0.063 0.000 4.081 682 I HA 0.387 4.557 4.170 -0.000 0.000 0.333 682 I C -0.254 175.925 176.117 0.103 0.000 1.413 682 I CA -0.762 60.585 61.300 0.078 0.000 1.110 682 I CB 0.143 38.188 38.000 0.076 0.000 1.082 682 I HN -0.123 nan 8.210 nan 0.000 0.402 683 L N 2.288 123.584 121.223 0.123 0.000 2.276 683 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 683 L C -0.299 176.593 176.870 0.037 0.000 1.061 683 L CA 0.083 54.961 54.840 0.063 0.000 0.807 683 L CB 0.810 42.923 42.059 0.090 0.000 1.177 683 L HN 0.114 nan 8.230 nan 0.000 0.429 684 D N 4.553 124.974 120.400 0.034 0.000 2.374 684 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 684 D C 0.588 176.896 176.300 0.013 0.000 1.229 684 D CA 0.193 54.219 54.000 0.044 0.000 0.895 684 D CB 0.418 41.276 40.800 0.096 0.000 1.046 684 D HN 0.612 nan 8.370 nan 0.000 0.498 685 L N 2.299 123.518 121.223 -0.007 0.000 2.645 685 L HA 0.125 4.465 4.340 -0.000 0.000 0.235 685 L C 0.629 177.460 176.870 -0.064 0.000 1.150 685 L CA 0.192 55.018 54.840 -0.024 0.000 0.911 685 L CB 0.039 42.091 42.059 -0.011 0.000 1.077 685 L HN 0.225 nan 8.230 nan 0.000 0.438 686 S N -0.254 115.388 115.700 -0.096 0.000 2.399 686 S HA 0.260 4.730 4.470 -0.000 0.000 0.198 686 S C -2.338 172.079 174.600 -0.306 0.000 1.294 686 S CA -0.771 57.306 58.200 -0.205 0.000 1.237 686 S CB 0.530 63.598 63.200 -0.220 0.000 1.286 686 S HN 0.038 nan 8.310 nan 0.000 0.404 687 P HA 0.338 nan 4.420 nan 0.000 0.274 687 P C -0.727 176.388 177.300 -0.308 0.000 1.237 687 P CA -0.349 62.641 63.100 -0.183 0.000 0.793 687 P CB 0.477 32.137 31.700 -0.067 0.000 0.977 688 F N -0.154 119.707 119.950 -0.147 0.000 2.394 688 F HA 0.403 4.930 4.527 0.000 0.000 0.340 688 F C 1.445 177.168 175.800 -0.127 0.000 1.105 688 F CA 0.275 58.190 58.000 -0.143 0.000 1.124 688 F CB 1.396 40.276 39.000 -0.200 0.000 1.145 688 F HN 0.151 nan 8.300 nan 0.000 0.505 689 T N 2.974 117.572 114.554 0.073 0.000 2.893 689 T HA 0.726 5.076 4.350 -0.000 0.000 0.291 689 T C -1.507 173.223 174.700 0.050 0.000 1.028 689 T CA -0.583 61.538 62.100 0.035 0.000 0.995 689 T CB 1.464 70.334 68.868 0.002 0.000 1.051 689 T HN 0.438 nan 8.240 nan 0.000 0.470 690 V N 3.336 123.277 119.914 0.044 0.000 3.007 690 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 690 V C 0.241 176.359 176.094 0.039 0.000 1.120 690 V CA -0.529 61.798 62.300 0.046 0.000 0.980 690 V CB 2.609 34.467 31.823 0.058 0.000 1.033 690 V HN 1.185 nan 8.190 nan 0.000 0.429 691 T N 0.405 114.982 114.554 0.038 0.000 2.899 691 T HA 0.194 4.544 4.350 -0.000 0.000 0.295 691 T C 0.875 175.604 174.700 0.048 0.000 1.033 691 T CA 0.259 62.386 62.100 0.045 0.000 1.084 691 T CB 0.945 69.839 68.868 0.043 0.000 0.979 691 T HN 0.843 nan 8.240 nan 0.000 0.532 692 D N 1.316 121.754 120.400 0.064 0.000 2.263 692 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 692 D C 1.644 177.961 176.300 0.029 0.000 0.971 692 D CA 0.794 54.819 54.000 0.042 0.000 0.867 692 D CB -0.448 40.376 40.800 0.040 0.000 0.929 692 D HN 0.567 nan 8.370 nan 0.000 0.492 693 L N 0.103 121.353 121.223 0.044 0.000 2.554 693 L HA 0.073 4.413 4.340 -0.000 0.000 0.226 693 L C 0.445 177.329 176.870 0.023 0.000 1.137 693 L CA 0.258 55.117 54.840 0.033 0.000 0.863 693 L CB -0.280 41.806 42.059 0.045 0.000 0.985 693 L HN -0.112 nan 8.230 nan 0.000 0.451 694 T N 1.830 116.398 114.554 0.023 0.000 2.853 694 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 694 T C -2.261 172.445 174.700 0.010 0.000 0.978 694 T CA -0.984 61.129 62.100 0.021 0.000 1.152 694 T CB 0.624 69.509 68.868 0.028 0.000 0.914 694 T HN -0.100 nan 8.240 nan 0.000 0.539 695 P HA 0.082 nan 4.420 nan 0.000 0.266 695 P C 1.074 178.376 177.300 0.004 0.000 1.195 695 P CA -0.268 62.838 63.100 0.010 0.000 0.768 695 P CB 0.428 32.140 31.700 0.019 0.000 0.838 696 M N 2.119 121.710 119.600 -0.014 0.000 2.159 696 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 696 M C 1.870 178.188 176.300 0.029 0.000 1.063 696 M CA 1.715 56.992 55.300 -0.039 0.000 1.110 696 M CB -1.354 31.162 32.600 -0.141 0.000 1.374 696 M HN 0.537 nan 8.290 nan 0.000 0.411 697 E N 0.619 120.852 120.200 0.054 0.000 2.114 697 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 697 E C 1.918 178.545 176.600 0.045 0.000 1.008 697 E CA 1.687 58.119 56.400 0.054 0.000 0.810 697 E CB -0.153 29.573 29.700 0.043 0.000 0.739 697 E HN 0.535 nan 8.360 nan 0.000 0.456 698 I N 0.322 120.915 120.570 0.039 0.000 2.353 698 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 698 I C 2.368 178.519 176.117 0.057 0.000 1.119 698 I CA 0.519 61.843 61.300 0.040 0.000 1.417 698 I CB -0.085 37.935 38.000 0.032 0.000 1.078 698 I HN 0.092 nan 8.210 nan 0.000 0.421 699 V N 0.527 120.479 119.914 0.063 0.000 2.343 699 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 699 V C 2.459 178.659 176.094 0.176 0.000 1.051 699 V CA 1.492 63.865 62.300 0.121 0.000 1.036 699 V CB -0.422 31.444 31.823 0.071 0.000 0.654 699 V HN 0.230 nan 8.190 nan 0.000 0.451 700 V N 0.434 120.395 119.914 0.079 0.000 2.407 700 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 700 V C 2.304 178.457 176.094 0.099 0.000 1.055 700 V CA 2.365 64.703 62.300 0.065 0.000 1.049 700 V CB -0.673 31.178 31.823 0.046 0.000 0.662 700 V HN 0.619 nan 8.190 nan 0.000 0.455 701 D N 0.036 120.479 120.400 0.072 0.000 2.117 701 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 701 D C 1.979 178.300 176.300 0.034 0.000 0.982 701 D CA 1.299 55.325 54.000 0.044 0.000 0.828 701 D CB -0.125 40.693 40.800 0.030 0.000 0.967 701 D HN 0.429 nan 8.370 nan 0.000 0.464 702 I N -0.522 120.074 120.570 0.043 0.000 2.179 702 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 702 I C 1.924 177.990 176.117 -0.084 0.000 1.088 702 I CA 0.648 61.926 61.300 -0.037 0.000 1.357 702 I CB -0.340 37.630 38.000 -0.051 0.000 1.051 702 I HN 0.001 nan 8.210 nan 0.000 0.409 703 F N 1.107 120.985 119.950 -0.120 0.000 2.095 703 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 703 F C 2.784 178.517 175.800 -0.112 0.000 1.104 703 F CA 1.607 59.532 58.000 -0.126 0.000 1.232 703 F CB -0.423 38.528 39.000 -0.082 0.000 0.987 703 F HN -0.097 nan 8.300 nan 0.000 0.475 704 R N 0.349 120.914 120.500 0.108 0.000 2.070 704 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 704 R C 2.176 178.459 176.300 -0.028 0.000 1.138 704 R CA 1.752 57.870 56.100 0.031 0.000 0.936 704 R CB -0.486 29.825 30.300 0.019 0.000 0.839 704 R HN 0.258 nan 8.270 nan 0.000 0.429 705 K N 0.306 120.678 120.400 -0.048 0.000 2.148 705 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 705 K C 1.924 178.459 176.600 -0.108 0.000 1.050 705 K CA 0.907 57.153 56.287 -0.068 0.000 0.942 705 K CB 0.089 32.553 32.500 -0.059 0.000 0.724 705 K HN 0.191 nan 8.250 nan 0.000 0.446 706 L N -0.733 120.382 121.223 -0.179 0.000 2.616 706 L HA 0.193 4.533 4.340 -0.000 0.000 0.229 706 L C 0.870 177.589 176.870 -0.251 0.000 1.110 706 L CA 0.121 54.800 54.840 -0.269 0.000 0.884 706 L CB 0.189 41.941 42.059 -0.512 0.000 1.115 706 L HN 0.332 nan 8.230 nan 0.000 0.481 707 G N 1.717 110.409 108.800 -0.181 0.000 2.246 707 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 707 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 707 G C 0.221 175.017 174.900 -0.173 0.000 1.055 707 G CA -0.115 44.913 45.100 -0.121 0.000 0.851 707 G HN 0.229 nan 8.290 nan 0.000 0.500 708 L N -0.826 120.196 121.223 -0.335 0.000 2.483 708 L HA 0.235 4.575 4.340 -0.000 0.000 0.276 708 L C 2.009 178.747 176.870 -0.219 0.000 1.213 708 L CA -0.493 54.054 54.840 -0.489 0.000 0.843 708 L CB 0.314 41.702 42.059 -1.119 0.000 1.107 708 L HN 0.130 nan 8.230 nan 0.000 0.487 709 R N 1.194 121.604 120.500 -0.150 0.000 2.090 709 R HA 0.072 4.412 4.340 -0.000 0.000 0.219 709 R C 0.294 176.627 176.300 0.054 0.000 1.100 709 R CA 0.701 56.798 56.100 -0.005 0.000 0.991 709 R CB 0.196 30.494 30.300 -0.004 0.000 0.893 709 R HN 0.728 nan 8.270 nan 0.000 0.443 710 Q N -0.869 118.871 119.800 -0.100 0.000 2.565 710 Q HA 0.360 4.700 4.340 -0.000 0.000 0.294 710 Q C -1.174 174.703 176.000 -0.205 0.000 1.005 710 Q CA -0.767 55.007 55.803 -0.047 0.000 0.771 710 Q CB 1.830 30.424 28.738 -0.241 0.000 1.486 710 Q HN 0.036 nan 8.270 nan 0.000 0.422 711 C N 1.268 120.565 119.300 -0.005 0.000 2.535 711 C HA 0.676 5.136 4.460 -0.000 0.000 0.319 711 C C -0.802 174.172 174.990 -0.026 0.000 1.171 711 C CA -0.514 58.473 59.018 -0.050 0.000 1.394 711 C CB 0.586 28.376 27.740 0.083 0.000 1.990 711 C HN 0.779 nan 8.230 nan 0.000 0.466 712 L N 5.389 126.579 121.223 -0.056 0.000 2.334 712 L HA 0.673 5.013 4.340 -0.000 0.000 0.277 712 L C -0.289 176.588 176.870 0.012 0.000 1.075 712 L CA -0.516 54.308 54.840 -0.027 0.000 0.804 712 L CB 1.470 43.512 42.059 -0.029 0.000 1.174 712 L HN 0.383 nan 8.230 nan 0.000 0.438 713 V N 1.054 120.980 119.914 0.019 0.000 2.459 713 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 713 V C 0.213 176.329 176.094 0.037 0.000 1.029 713 V CA -0.524 61.794 62.300 0.030 0.000 0.874 713 V CB 1.806 33.644 31.823 0.025 0.000 0.985 713 V HN 0.923 nan 8.190 nan 0.000 0.438 714 T N 0.569 115.150 114.554 0.046 0.000 2.942 714 T HA 0.669 5.019 4.350 -0.000 0.000 0.289 714 T C -0.886 173.879 174.700 0.108 0.000 1.044 714 T CA -0.708 61.427 62.100 0.057 0.000 1.023 714 T CB 1.903 70.788 68.868 0.028 0.000 1.123 714 T HN 0.764 nan 8.240 nan 0.000 0.512 715 H N 0.935 120.008 119.070 0.005 0.000 2.646 715 H HA 0.427 4.983 4.556 -0.000 0.000 0.328 715 H C -0.107 175.224 175.328 0.005 0.000 0.998 715 H CA -0.382 55.669 56.048 0.005 0.000 1.225 715 H CB 0.119 29.883 29.762 0.005 0.000 1.457 715 H HN 0.697 nan 8.280 nan 0.000 0.505 716 N N 4.108 122.538 118.700 -0.450 0.000 2.705 716 N HA -0.186 4.554 4.740 -0.000 0.000 0.255 716 N C 0.981 176.381 175.510 -0.184 0.000 1.008 716 N CA 1.723 54.548 53.050 -0.375 0.000 0.742 716 N CB -1.266 36.876 38.487 -0.575 0.000 0.906 716 N HN 1.173 nan 8.380 nan 0.000 0.541 717 G N -1.210 107.531 108.800 -0.099 0.000 2.159 717 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.256 717 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.256 717 G C 0.040 174.925 174.900 -0.027 0.000 0.977 717 G CA 0.459 45.529 45.100 -0.051 0.000 0.652 717 G HN 0.566 nan 8.290 nan 0.000 0.531 718 R N -0.437 120.054 120.500 -0.015 0.000 2.437 718 R HA 0.531 4.871 4.340 -0.000 0.000 0.310 718 R C -0.122 176.203 176.300 0.042 0.000 0.955 718 R CA -1.061 55.050 56.100 0.019 0.000 0.851 718 R CB 1.814 32.135 30.300 0.035 0.000 1.161 718 R HN 0.193 nan 8.270 nan 0.000 0.446 719 L N 3.794 125.037 121.223 0.035 0.000 2.559 719 L HA -0.013 4.327 4.340 -0.000 0.000 0.274 719 L C 0.190 177.088 176.870 0.045 0.000 1.205 719 L CA 0.952 55.815 54.840 0.038 0.000 0.907 719 L CB 0.289 42.370 42.059 0.035 0.000 1.153 719 L HN 0.768 nan 8.230 nan 0.000 0.490 720 L N 3.367 124.617 121.223 0.044 0.000 2.758 720 L HA 0.520 4.860 4.340 -0.000 0.000 0.234 720 L C 0.713 177.597 176.870 0.023 0.000 1.049 720 L CA 0.557 55.421 54.840 0.040 0.000 0.908 720 L CB 0.726 42.816 42.059 0.052 0.000 1.362 720 L HN 0.789 nan 8.230 nan 0.000 0.499 721 G N -0.279 108.532 108.800 0.019 0.000 2.606 721 G HA2 0.434 4.394 3.960 -0.000 0.000 0.300 721 G HA3 0.434 4.394 3.960 -0.000 0.000 0.300 721 G C -2.161 172.740 174.900 0.001 0.000 1.360 721 G CA -0.340 44.763 45.100 0.004 0.000 0.783 721 G HN -0.057 nan 8.290 nan 0.000 0.484 722 I N -0.656 119.906 120.570 -0.013 0.000 2.769 722 I HA 0.735 4.905 4.170 -0.000 0.000 0.298 722 I C -1.415 174.695 176.117 -0.011 0.000 1.128 722 I CA -1.423 59.866 61.300 -0.019 0.000 1.031 722 I CB 2.193 40.172 38.000 -0.035 0.000 1.235 722 I HN 0.404 nan 8.210 nan 0.000 0.423 723 I N 5.741 126.323 120.570 0.020 0.000 2.512 723 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 723 I C -0.136 176.041 176.117 0.101 0.000 1.069 723 I CA -0.411 60.901 61.300 0.019 0.000 1.056 723 I CB 2.265 40.268 38.000 0.005 0.000 1.229 723 I HN 0.585 nan 8.210 nan 0.000 0.429 724 T N 1.119 115.690 114.554 0.030 0.000 2.912 724 T HA 0.312 4.662 4.350 -0.000 0.000 0.280 724 T C 0.978 175.693 174.700 0.025 0.000 0.989 724 T CA -0.690 61.464 62.100 0.089 0.000 0.995 724 T CB 2.109 71.009 68.868 0.053 0.000 1.077 724 T HN 0.638 nan 8.240 nan 0.000 0.531 725 K N 0.298 120.790 120.400 0.153 0.000 2.103 725 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 725 K C 2.215 178.785 176.600 -0.050 0.000 1.048 725 K CA 1.447 57.773 56.287 0.066 0.000 0.930 725 K CB -0.174 32.419 32.500 0.156 0.000 0.716 725 K HN 0.673 nan 8.250 nan 0.000 0.444 726 K N 0.337 120.731 120.400 -0.009 0.000 2.097 726 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 726 K C 1.401 177.979 176.600 -0.037 0.000 1.050 726 K CA 1.731 58.010 56.287 -0.013 0.000 0.938 726 K CB 0.053 32.561 32.500 0.012 0.000 0.718 726 K HN 0.154 nan 8.250 nan 0.000 0.442 727 D N 0.360 120.726 120.400 -0.058 0.000 2.123 727 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 727 D C 1.900 178.137 176.300 -0.104 0.000 0.992 727 D CA 1.078 55.036 54.000 -0.071 0.000 0.833 727 D CB -0.174 40.574 40.800 -0.086 0.000 0.954 727 D HN 0.034 nan 8.370 nan 0.000 0.455 728 V N 1.054 120.832 119.914 -0.227 0.000 2.358 728 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 728 V C 2.643 178.693 176.094 -0.074 0.000 1.047 728 V CA 1.039 63.191 62.300 -0.246 0.000 1.035 728 V CB -0.414 31.073 31.823 -0.559 0.000 0.658 728 V HN 0.208 nan 8.190 nan 0.000 0.452 729 L N -0.552 120.630 121.223 -0.068 0.000 2.056 729 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 729 L C 2.590 179.457 176.870 -0.005 0.000 1.078 729 L CA 1.668 56.496 54.840 -0.020 0.000 0.749 729 L CB -0.589 41.463 42.059 -0.013 0.000 0.901 729 L HN 0.298 nan 8.230 nan 0.000 0.433 730 K N -0.923 119.476 120.400 -0.002 0.000 2.057 730 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 730 K C 2.118 178.730 176.600 0.020 0.000 1.049 730 K CA 1.507 57.797 56.287 0.005 0.000 0.931 730 K CB -0.306 32.200 32.500 0.010 0.000 0.714 730 K HN 0.245 nan 8.250 nan 0.000 0.440 731 H N 1.190 120.227 119.070 -0.054 0.000 2.319 731 H HA -0.077 4.479 4.556 0.000 0.000 0.299 731 H C 1.747 177.061 175.328 -0.024 0.000 1.092 731 H CA 1.865 57.885 56.048 -0.045 0.000 1.302 731 H CB -0.198 29.525 29.762 -0.066 0.000 1.373 731 H HN 0.091 nan 8.280 nan 0.000 0.497 732 I N 0.216 120.702 120.570 -0.138 0.000 2.226 732 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 732 I C 2.760 178.804 176.117 -0.121 0.000 1.100 732 I CA 1.065 62.300 61.300 -0.109 0.000 1.374 732 I CB -0.593 37.435 38.000 0.047 0.000 1.057 732 I HN 0.465 nan 8.210 nan 0.000 0.413 733 A N 0.172 122.933 122.820 -0.099 0.000 1.883 733 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 733 A C 2.332 179.804 177.584 -0.185 0.000 1.186 733 A CA 2.012 53.968 52.037 -0.134 0.000 0.624 733 A CB -0.799 18.160 19.000 -0.069 0.000 0.822 733 A HN 0.531 nan 8.150 nan 0.000 0.444 734 Q N -1.649 118.065 119.800 -0.143 0.000 2.170 734 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 734 Q C 1.951 177.856 176.000 -0.157 0.000 0.976 734 Q CA 1.791 57.522 55.803 -0.121 0.000 0.858 734 Q CB -0.172 28.526 28.738 -0.066 0.000 0.907 734 Q HN 0.545 nan 8.270 nan 0.000 0.433 735 M N -0.167 119.292 119.600 -0.235 0.000 2.279 735 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 735 M C 1.770 177.959 176.300 -0.185 0.000 1.062 735 M CA 1.491 56.674 55.300 -0.195 0.000 1.099 735 M CB -0.090 32.367 32.600 -0.239 0.000 1.394 735 M HN 0.318 nan 8.290 nan 0.000 0.426 736 A N -0.655 121.862 122.820 -0.506 0.000 2.168 736 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 736 A C 1.480 178.974 177.584 -0.150 0.000 1.152 736 A CA 1.138 52.730 52.037 -0.741 0.000 0.716 736 A CB -0.584 17.612 19.000 -1.340 0.000 0.794 736 A HN 0.520 nan 8.150 nan 0.000 0.465 737 N N -0.388 118.240 118.700 -0.121 0.000 2.270 737 N HA 0.127 4.867 4.740 -0.000 0.000 0.198 737 N C 0.380 175.851 175.510 -0.065 0.000 1.117 737 N CA 0.226 53.223 53.050 -0.089 0.000 0.845 737 N CB 0.200 38.635 38.487 -0.087 0.000 0.980 737 N HN 0.466 nan 8.380 nan 0.000 0.486 745 F N 1.900 121.870 119.950 0.034 0.000 2.407 745 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 745 F C 1.900 177.763 175.800 0.106 0.000 1.097 745 F CA 1.357 59.399 58.000 0.070 0.000 1.422 745 F CB -0.082 38.947 39.000 0.049 0.000 1.067 745 F HN 0.065 nan 8.300 nan 0.000 0.539 746 N N 0.418 119.146 118.700 0.046 0.000 2.459 746 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 746 N C 1.386 176.840 175.510 -0.094 0.000 1.046 746 N CA 0.876 53.893 53.050 -0.055 0.000 0.904 746 N CB -0.094 38.394 38.487 0.001 0.000 0.964 746 N HN 0.538 nan 8.380 nan 0.000 0.444 747 E N -0.064 120.108 120.200 -0.045 0.000 2.216 747 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 747 E C 1.404 177.973 176.600 -0.051 0.000 0.988 747 E CA 0.406 56.790 56.400 -0.026 0.000 0.834 747 E CB -0.008 29.709 29.700 0.028 0.000 0.772 747 E HN 0.337 nan 8.360 nan 0.000 0.479 748 F N 0.880 120.662 119.950 -0.281 0.000 2.234 748 F HA -0.036 4.492 4.527 0.000 0.000 0.296 748 F C 1.741 177.348 175.800 -0.322 0.000 1.089 748 F CA 0.713 58.514 58.000 -0.331 0.000 1.343 748 F CB 0.184 38.907 39.000 -0.462 0.000 1.040 748 F HN -0.100 nan 8.300 nan 0.000 0.498 749 L N 0.242 121.139 121.223 -0.544 0.000 2.141 749 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 749 L C 2.259 178.962 176.870 -0.277 0.000 1.094 749 L CA 1.346 55.900 54.840 -0.477 0.000 0.763 749 L CB -0.685 41.181 42.059 -0.321 0.000 0.908 749 L HN 0.149 nan 8.230 nan 0.000 0.437 750 E N 0.176 120.260 120.200 -0.194 0.000 2.204 750 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 750 E C 2.028 178.609 176.600 -0.032 0.000 0.989 750 E CA 0.868 57.228 56.400 -0.067 0.000 0.824 750 E CB 0.038 29.709 29.700 -0.047 0.000 0.756 750 E HN 0.200 nan 8.360 nan 0.000 0.477 751 V N 0.365 120.188 119.914 -0.152 0.000 2.323 751 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 751 V C 2.240 178.223 176.094 -0.185 0.000 1.041 751 V CA 1.400 63.612 62.300 -0.147 0.000 1.025 751 V CB -0.371 31.360 31.823 -0.153 0.000 0.656 751 V HN 0.321 nan 8.190 nan 0.000 0.451 752 L N -1.335 119.690 121.223 -0.331 0.000 2.362 752 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 752 L C 2.112 178.926 176.870 -0.093 0.000 1.134 752 L CA 1.418 56.102 54.840 -0.260 0.000 0.807 752 L CB -0.399 41.429 42.059 -0.385 0.000 0.927 752 L HN 0.406 nan 8.230 nan 0.000 0.447 753 F N 0.323 120.159 119.950 -0.191 0.000 2.399 753 F HA 0.074 4.601 4.527 -0.000 0.000 0.282 753 F C 1.420 177.163 175.800 -0.095 0.000 1.027 753 F CA 0.346 58.270 58.000 -0.126 0.000 1.333 753 F CB 0.183 39.113 39.000 -0.117 0.000 1.132 753 F HN 0.196 nan 8.300 nan 0.000 0.590 754 Q N 0.000 119.844 119.800 0.073 0.000 2.315 754 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 754 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 754 Q CB 0.000 28.682 28.738 -0.093 0.000 1.108 754 Q HN 0.000 nan 8.270 nan 0.000 0.481